Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485129/Gau-24621.inp" -scrdir="/scratch/webmo-13362/485129/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24622. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 2-Jun-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------------- C15H10O 9-anthraldehyde C1 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 C 9 B11 10 A10 1 D9 0 C 12 B12 9 A11 10 D10 0 C 13 B13 12 A12 9 D11 0 C 8 B14 9 A13 10 D12 0 H 15 B15 8 A14 9 D13 0 H 14 B16 15 A15 8 D14 0 H 13 B17 14 A16 15 D15 0 H 12 B18 9 A17 10 D16 0 C 7 B19 6 A18 1 D17 0 O 20 B20 7 A19 6 D18 0 H 20 B21 7 A20 6 D19 0 H 5 B22 6 A21 1 D20 0 H 4 B23 5 A22 6 D21 0 H 3 B24 4 A23 5 D22 0 H 2 B25 1 A24 6 D23 0 Variables: B1 1.42885 B2 1.3683 B3 1.42093 B4 1.3737 B5 1.44492 B6 1.42866 B7 1.42961 B8 1.44548 B9 1.39696 B10 1.08845 B11 1.42938 B12 1.36755 B13 1.42107 B14 1.43401 B15 1.08226 B16 1.08667 B17 1.08612 B18 1.0873 B19 1.48 B20 1.22271 B21 1.10493 B22 1.07993 B23 1.08687 B24 1.08642 B25 1.08735 A1 120.84957 A2 119.45749 A3 121.50146 A4 120.05725 A5 119.14055 A6 120.27433 A7 119.29108 A8 120.38179 A9 118.86652 A10 120.38253 A11 121.06218 A12 119.29036 A13 116.36841 A14 120.38071 A15 119.30309 A16 119.97055 A17 118.10944 A18 121.42749 A19 127.40836 A20 114.70959 A21 118.49331 A22 119.22185 A23 119.97087 A24 118.23577 D1 0.07965 D2 -0.04176 D3 -0.0493 D4 -179.30373 D5 -2.13281 D6 2.38759 D7 -179.83647 D8 0.24855 D9 178.89234 D10 -178.79602 D11 0.55102 D12 177.73208 D13 -176.96408 D14 -179.87801 D15 179.9516 D16 0.77416 D17 175.22675 D18 12.54773 D19 -165.83326 D20 179.48987 D21 179.8456 D22 179.95449 D23 179.96814 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 1.428845 3 6 0 1.174708 0.000000 2.130490 4 6 0 2.409061 0.001720 1.426629 5 6 0 2.452414 0.002536 0.053616 6 6 0 1.250614 0.001076 -0.723709 7 6 0 1.227790 0.016220 -2.152110 8 6 0 -0.017576 -0.015846 -2.853408 9 6 0 -1.252529 -0.011172 -2.102222 10 6 0 -1.205119 0.003440 -0.706527 11 1 0 -2.140502 0.010244 -0.149991 12 6 0 -2.509374 -0.030817 -2.782717 13 6 0 -2.571880 -0.069893 -4.148275 14 6 0 -1.365623 -0.103121 -4.898787 15 6 0 -0.140477 -0.081822 -4.280618 16 1 0 0.742410 -0.138491 -4.903978 17 1 0 -1.413368 -0.155550 -5.983138 18 1 0 -3.529831 -0.086876 -4.659838 19 1 0 -3.416589 -0.020997 -2.183476 20 6 0 2.474337 0.123116 -2.942736 21 8 0 3.622087 -0.003514 -2.540687 22 1 0 2.325083 0.370512 -4.009222 23 1 0 3.400458 -0.005090 -0.463501 24 1 0 3.340397 0.000318 1.986904 25 1 0 1.169439 -0.001362 3.216901 26 1 0 -0.957961 -0.000292 1.943270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428845 0.000000 3 C 2.432884 1.368300 0.000000 4 C 2.799795 2.409063 1.420933 0.000000 5 C 2.453002 2.811689 2.438430 1.373698 0.000000 6 C 1.444919 2.489483 2.855209 2.442531 1.431280 7 C 2.477763 3.785627 4.282959 3.768685 2.522919 8 C 2.853506 4.282318 5.124551 4.920121 3.814706 9 C 2.447099 3.746651 4.879289 5.085293 4.286541 10 C 1.396962 2.451966 3.703006 4.196744 3.735689 11 H 2.145775 2.659808 4.023843 4.815011 4.597434 12 C 3.747189 4.902567 6.141092 6.473845 5.715352 13 C 4.881356 6.141964 7.311956 7.476260 6.550166 14 C 5.086618 6.474140 7.474935 7.366826 6.254189 15 C 4.283704 5.711777 6.545128 6.251383 5.051315 16 H 4.961789 6.377695 7.049099 6.547822 5.246117 17 H 6.149776 7.547138 8.517822 8.339086 7.170193 18 H 5.846481 7.038417 8.261282 8.504315 7.616555 19 H 4.054761 4.972161 6.300060 6.853582 6.280950 20 C 3.846712 5.024761 5.238493 4.371539 2.998858 21 O 4.424321 5.373706 5.273478 4.148622 2.845801 22 H 4.649425 5.925864 6.257532 5.448994 4.081455 23 H 3.431905 3.891544 3.418008 2.134363 1.079933 24 H 3.886649 3.386691 2.170443 1.086874 2.127467 25 H 3.422870 2.136523 1.086424 2.177555 3.413562 26 H 2.166561 1.087346 2.140871 3.406429 3.898904 6 7 8 9 10 6 C 0.000000 7 C 1.428663 0.000000 8 C 2.478751 1.429609 0.000000 9 C 2.857651 2.480972 1.445480 0.000000 10 C 2.455794 2.830003 2.453513 1.396577 0.000000 11 H 3.439317 3.918406 3.437435 2.144799 1.088448 12 C 4.286961 3.790287 2.492846 1.429377 2.452105 13 C 5.132655 4.292969 2.864276 2.435255 3.703923 14 C 4.928167 3.779454 2.451209 2.800361 4.196685 15 C 3.820157 2.532254 1.434010 2.446847 3.730262 16 H 4.213359 2.798626 2.190310 3.441777 4.629428 17 H 5.897704 4.656393 3.429718 3.886929 5.283111 18 H 6.193020 5.379060 3.950212 3.425381 4.587059 19 H 4.890213 4.644634 3.464409 2.165607 2.659431 20 C 2.537020 1.479998 2.497382 3.822829 4.307360 21 O 2.987527 2.425704 3.653093 4.894302 5.163924 22 H 3.476429 2.185964 2.640687 4.072056 4.848181 23 H 2.165543 2.751788 4.170698 4.933126 4.611992 24 H 3.422662 4.647020 5.891083 6.149476 5.283587 25 H 3.941447 5.369356 6.185293 5.844578 4.586047 26 H 3.462741 4.642188 4.888014 4.056217 2.661301 11 12 13 14 15 11 H 0.000000 12 C 2.658759 0.000000 13 C 4.022286 1.367546 0.000000 14 C 4.812936 2.406481 1.421067 0.000000 15 C 4.590278 2.803210 2.435032 1.372432 0.000000 16 H 5.561807 3.883998 3.400046 2.108336 1.082256 17 H 5.880630 3.385186 2.171684 1.086666 2.127031 18 H 4.719998 2.137301 1.086119 2.177420 3.410507 19 H 2.400924 1.087302 2.139242 3.403839 3.890323 20 C 5.395266 4.988655 5.191810 4.315392 2.944347 21 O 6.238834 6.136297 6.399530 5.517953 4.146128 22 H 5.913113 5.003735 4.918694 3.825829 2.521358 23 H 5.549843 6.348664 7.017876 6.511290 5.207157 24 H 5.882743 7.547852 8.520585 8.340867 7.169732 25 H 4.721419 7.037751 8.261233 8.503016 7.611513 26 H 2.404216 4.974210 6.302103 6.854962 6.277874 16 17 18 19 20 16 H 0.000000 17 H 2.410862 0.000000 18 H 4.279522 2.497049 0.000000 19 H 4.971138 4.297491 2.479825 0.000000 20 C 2.629540 4.943273 6.248405 5.941402 0.000000 21 O 3.727720 6.101589 7.459737 7.047756 1.222706 22 H 1.887995 4.260176 5.908682 6.037667 1.104932 23 H 5.176953 7.325431 8.102150 7.030696 2.649668 24 H 7.365667 9.281386 9.559645 7.940364 5.006644 25 H 8.133254 9.556954 9.172429 7.084921 6.297569 26 H 7.056568 7.940997 7.086822 4.803677 5.972348 21 22 23 24 25 21 O 0.000000 22 H 1.994670 0.000000 23 H 2.088977 3.724197 0.000000 24 H 4.536347 6.092736 2.451147 0.000000 25 H 6.258219 7.327390 4.303814 2.495186 0.000000 26 H 6.409580 6.807939 4.978793 4.298579 2.479509 26 26 H 0.000000 Stoichiometry C15H10O Framework group C1[X(C15H10O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099763 -1.195982 0.008117 2 6 0 2.281364 -1.999338 0.002065 3 6 0 3.521952 -1.422439 -0.017251 4 6 0 3.633789 -0.005969 -0.029724 5 6 0 2.522739 0.801853 -0.023696 6 6 0 1.204319 0.245088 -0.005142 7 6 0 0.010427 1.029459 0.016368 8 6 0 -1.269957 0.393644 0.004603 9 6 0 -1.342923 -1.049872 0.023277 10 6 0 -0.161919 -1.795252 0.031316 11 1 0 -0.227427 -2.881587 0.048777 12 6 0 -2.612416 -1.706763 0.024004 13 6 0 -3.777261 -0.991034 -0.008415 14 6 0 -3.720193 0.428114 -0.055243 15 6 0 -2.520041 1.093849 -0.053611 16 1 0 -2.539869 2.173890 -0.119918 17 1 0 -4.644343 0.997821 -0.102410 18 1 0 -4.739002 -1.495718 -0.009901 19 1 0 -2.626740 -2.793788 0.043907 20 6 0 0.058558 2.505755 0.109258 21 8 0 1.034803 3.227652 -0.035031 22 1 0 -0.904486 2.984214 0.363222 23 1 0 2.627952 1.876487 -0.042321 24 1 0 4.620643 0.449151 -0.046457 25 1 0 4.417395 -2.037634 -0.023141 26 1 0 2.168259 -3.080731 0.012923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9706570 0.4417618 0.3037572 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 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 **** 13 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 **** 14 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 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 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 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 **** 21 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 **** 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 260 symmetry adapted cartesian basis functions of A symmetry. There are 260 symmetry adapted basis functions of A symmetry. 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.3350143398 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= 260 RedAO= T EigKep= 1.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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) = -652.845693159 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13705 -10.26795 -10.21971 -10.21329 -10.21105 Alpha occ. eigenvalues -- -10.21009 -10.20854 -10.20734 -10.20399 -10.20331 Alpha occ. eigenvalues -- -10.20112 -10.20105 -10.19886 -10.19708 -10.19597 Alpha occ. eigenvalues -- -10.18515 -1.03143 -0.89007 -0.85686 -0.80978 Alpha occ. eigenvalues -- -0.79825 -0.75797 -0.74737 -0.71830 -0.66209 Alpha occ. eigenvalues -- -0.63901 -0.62411 -0.59803 -0.56925 -0.54553 Alpha occ. eigenvalues -- -0.53082 -0.50503 -0.47514 -0.47144 -0.46776 Alpha occ. eigenvalues -- -0.45459 -0.44300 -0.42323 -0.41898 -0.41439 Alpha occ. eigenvalues -- -0.40801 -0.39916 -0.38585 -0.37808 -0.36800 Alpha occ. eigenvalues -- -0.35361 -0.34669 -0.34250 -0.31028 -0.30105 Alpha occ. eigenvalues -- -0.26262 -0.24936 -0.24181 -0.20642 Alpha virt. eigenvalues -- -0.08760 -0.02227 -0.02031 0.00020 0.05217 Alpha virt. eigenvalues -- 0.07366 0.08803 0.09689 0.10943 0.12901 Alpha virt. eigenvalues -- 0.14691 0.15196 0.15890 0.16833 0.18052 Alpha virt. eigenvalues -- 0.19741 0.21495 0.22419 0.22896 0.24206 Alpha virt. eigenvalues -- 0.26183 0.27328 0.29246 0.30391 0.31232 Alpha virt. eigenvalues -- 0.31772 0.33442 0.35957 0.38686 0.41161 Alpha virt. eigenvalues -- 0.45136 0.47018 0.48501 0.49269 0.49529 Alpha virt. eigenvalues -- 0.51968 0.52236 0.53192 0.54083 0.54189 Alpha virt. eigenvalues -- 0.55164 0.55525 0.56342 0.57096 0.57615 Alpha virt. eigenvalues -- 0.58334 0.59084 0.59336 0.59605 0.60484 Alpha virt. eigenvalues -- 0.60906 0.61754 0.62080 0.62219 0.62671 Alpha virt. eigenvalues -- 0.63202 0.64488 0.67108 0.67576 0.68843 Alpha virt. eigenvalues -- 0.72571 0.72600 0.74314 0.79714 0.80955 Alpha virt. eigenvalues -- 0.82036 0.82238 0.82973 0.83190 0.83354 Alpha virt. eigenvalues -- 0.84956 0.86558 0.88278 0.88420 0.88907 Alpha virt. eigenvalues -- 0.91316 0.91887 0.92451 0.93584 0.95252 Alpha virt. eigenvalues -- 0.96423 0.97695 0.99177 1.01892 1.02188 Alpha virt. eigenvalues -- 1.03326 1.05527 1.05761 1.09079 1.10855 Alpha virt. eigenvalues -- 1.13323 1.15261 1.16925 1.18397 1.19945 Alpha virt. eigenvalues -- 1.22096 1.23297 1.24473 1.25827 1.30676 Alpha virt. eigenvalues -- 1.31723 1.33221 1.35721 1.38373 1.39670 Alpha virt. eigenvalues -- 1.43104 1.43220 1.45340 1.45627 1.46643 Alpha virt. eigenvalues -- 1.47945 1.48140 1.48440 1.49378 1.49834 Alpha virt. eigenvalues -- 1.51617 1.53231 1.57058 1.60405 1.66773 Alpha virt. eigenvalues -- 1.71223 1.71975 1.73593 1.73928 1.77724 Alpha virt. eigenvalues -- 1.80094 1.81759 1.82355 1.84836 1.87182 Alpha virt. eigenvalues -- 1.89793 1.90052 1.90667 1.91282 1.92364 Alpha virt. eigenvalues -- 1.92606 1.94257 1.95851 1.96499 1.99594 Alpha virt. eigenvalues -- 2.00978 2.05021 2.05813 2.08068 2.09986 Alpha virt. eigenvalues -- 2.12050 2.13409 2.14743 2.17387 2.20782 Alpha virt. eigenvalues -- 2.21187 2.23398 2.23474 2.26114 2.26472 Alpha virt. eigenvalues -- 2.30192 2.31210 2.32221 2.35517 2.35826 Alpha virt. eigenvalues -- 2.38035 2.40420 2.42974 2.46509 2.50098 Alpha virt. eigenvalues -- 2.55665 2.59308 2.60223 2.64615 2.65250 Alpha virt. eigenvalues -- 2.65772 2.65890 2.66935 2.67881 2.72772 Alpha virt. eigenvalues -- 2.73298 2.75259 2.81006 2.82377 2.83939 Alpha virt. eigenvalues -- 2.87897 2.92649 2.93686 2.98074 3.01136 Alpha virt. eigenvalues -- 3.11081 3.19209 3.29199 3.44786 3.47856 Alpha virt. eigenvalues -- 3.97699 4.05521 4.07649 4.09335 4.10075 Alpha virt. eigenvalues -- 4.11484 4.12597 4.16583 4.23669 4.29448 Alpha virt. eigenvalues -- 4.32718 4.34386 4.43689 4.48954 4.64911 Alpha virt. eigenvalues -- 4.86503 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13705 -10.26795 -10.21971 -10.21329 -10.21105 1 1 C 1S 0.00000 -0.00002 -0.00020 0.04076 0.03190 2 2S 0.00002 -0.00013 -0.00012 0.00149 0.00148 3 2PX 0.00004 -0.00002 0.00005 -0.00001 0.00008 4 2PY -0.00001 -0.00002 -0.00002 -0.00036 0.00001 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 6 3S -0.00047 0.00205 0.00204 0.00808 -0.00071 7 3PX -0.00149 -0.00061 -0.00252 -0.00056 0.00121 8 3PY -0.00004 0.00158 0.00063 0.00471 0.00039 9 3PZ -0.00002 -0.00001 0.00001 -0.00001 -0.00003 10 4XX 0.00000 -0.00001 -0.00001 -0.00064 -0.00034 11 4YY -0.00001 0.00004 -0.00001 -0.00087 -0.00034 12 4ZZ 0.00000 -0.00004 -0.00004 -0.00060 -0.00034 13 4XY -0.00002 0.00000 0.00001 -0.00003 -0.00001 14 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 16 2 C 1S -0.00000 -0.00001 -0.00000 0.00060 0.00054 17 2S -0.00003 -0.00004 -0.00005 0.00004 -0.00000 18 2PX -0.00002 0.00002 -0.00002 -0.00001 0.00003 19 2PY 0.00001 -0.00001 0.00001 -0.00001 0.00000 20 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 21 3S 0.00088 0.00090 0.00143 -0.00091 -0.00068 22 3PX -0.00028 -0.00021 -0.00020 -0.00092 -0.00066 23 3PY 0.00051 0.00022 0.00067 -0.00120 -0.00064 24 3PZ 0.00001 0.00001 0.00000 0.00002 0.00002 25 4XX 0.00000 0.00002 0.00001 0.00006 0.00002 26 4YY 0.00001 -0.00001 0.00002 0.00004 -0.00003 27 4ZZ -0.00001 -0.00001 -0.00001 0.00001 -0.00001 28 4XY -0.00001 0.00001 -0.00000 -0.00001 -0.00000 29 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 31 3 C 1S 0.00000 0.00001 0.00001 -0.00017 -0.00001 32 2S 0.00002 0.00004 0.00003 -0.00015 -0.00005 33 2PX 0.00002 -0.00001 0.00001 0.00002 -0.00001 34 2PY -0.00000 -0.00003 0.00000 -0.00000 0.00000 35 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 36 3S -0.00073 -0.00063 -0.00061 0.00238 0.00101 37 3PX 0.00001 0.00046 0.00033 -0.00112 -0.00051 38 3PY -0.00042 -0.00029 -0.00023 0.00061 0.00001 39 3PZ 0.00000 0.00001 -0.00000 0.00001 0.00000 40 4XX 0.00000 -0.00000 -0.00000 -0.00001 0.00001 41 4YY -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 42 4ZZ 0.00000 0.00001 0.00001 -0.00005 -0.00001 43 4XY -0.00000 0.00000 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 46 4 C 1S 0.00001 -0.00003 -0.00001 0.00014 0.00001 47 2S 0.00004 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14 C 1S 1.99192 184 2S 0.71238 185 2PX 0.76338 186 2PY 0.75426 187 2PZ 0.55413 188 3S 0.52589 189 3PX 0.22386 190 3PY 0.17595 191 3PZ 0.42046 192 4XX 0.00939 193 4YY 0.00287 194 4ZZ -0.02446 195 4XY 0.01373 196 4XZ 0.00340 197 4YZ 0.00515 198 15 C 1S 1.99188 199 2S 0.70798 200 2PX 0.75668 201 2PY 0.75386 202 2PZ 0.57327 203 3S 0.51730 204 3PX 0.21599 205 3PY 0.23806 206 3PZ 0.43160 207 4XX 0.00201 208 4YY 0.01430 209 4ZZ -0.02429 210 4XY 0.01036 211 4XZ 0.00608 212 4YZ 0.00189 213 16 H 1S 0.53583 214 2S 0.31974 215 17 H 1S 0.53306 216 2S 0.32922 217 18 H 1S 0.53247 218 2S 0.33046 219 19 H 1S 0.53289 220 2S 0.33097 221 20 C 1S 1.99201 222 2S 0.72821 223 2PX 0.73650 224 2PY 0.74663 225 2PZ 0.48706 226 3S 0.46173 227 3PX 0.13089 228 3PY 0.17224 229 3PZ 0.29812 230 4XX 0.01921 231 4YY 0.01137 232 4ZZ -0.02616 233 4XY 0.02427 234 4XZ 0.00968 235 4YZ 0.00998 236 21 O 1S 1.99247 237 2S 0.91076 238 2PX 0.99385 239 2PY 1.06104 240 2PZ 0.81062 241 3S 1.03153 242 3PX 0.48661 243 3PY 0.60495 244 3PZ 0.53740 245 4XX -0.00425 246 4YY -0.00908 247 4ZZ -0.00791 248 4XY 0.00806 249 4XZ 0.00627 250 4YZ 0.00398 251 22 H 1S 0.54235 252 2S 0.34812 253 23 H 1S 0.52197 254 2S 0.28578 255 24 H 1S 0.53301 256 2S 0.32933 257 25 H 1S 0.53276 258 2S 0.33201 259 26 H 1S 0.53304 260 2S 0.33353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.794017 0.437074 -0.003572 -0.038837 -0.049582 0.426507 2 C 0.437074 5.073021 0.529523 -0.020867 -0.065567 -0.025183 3 C -0.003572 0.529523 4.908435 0.473655 -0.017013 -0.037814 4 C -0.038837 -0.020867 0.473655 4.937609 0.496185 -0.007274 5 C -0.049582 -0.065567 -0.017013 0.496185 5.154077 0.461283 6 C 0.426507 -0.025183 -0.037814 -0.007274 0.461283 4.894277 7 C -0.000805 0.014077 -0.000941 0.008542 -0.087116 0.355658 8 C -0.050038 0.000232 0.000011 -0.000198 0.011123 -0.006224 9 C 0.023679 0.007288 -0.000338 0.000049 -0.001109 -0.046342 10 C 0.370386 -0.080956 0.008389 -0.000808 0.016669 -0.013665 11 H -0.040687 -0.007253 0.000210 0.000023 -0.000232 0.003783 12 C 0.007501 -0.000275 0.000002 0.000000 -0.000008 -0.000031 13 C -0.000338 0.000002 -0.000000 -0.000000 0.000000 0.000022 14 C 0.000039 0.000000 -0.000000 -0.000000 0.000001 -0.000162 15 C -0.001136 -0.000006 0.000000 0.000000 -0.000045 0.010157 16 H 0.000019 0.000000 -0.000000 0.000000 0.000000 -0.000226 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000003 18 H 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 19 H 0.000349 -0.000004 -0.000000 -0.000000 -0.000000 0.000005 20 C 0.006875 -0.000098 -0.000015 0.000492 -0.014691 -0.060625 21 O -0.000010 0.000000 -0.000007 0.001220 -0.012241 -0.016184 22 H -0.000103 0.000001 -0.000000 0.000017 0.000229 0.003710 23 H 0.005232 0.000324 0.004022 -0.041002 0.336547 -0.021986 24 H 0.000952 0.004330 -0.042893 0.359868 -0.036159 0.002705 25 H 0.002720 -0.036141 0.357643 -0.039985 0.003777 0.000900 26 H -0.044146 0.356528 -0.044472 0.004661 0.000276 0.004329 7 8 9 10 11 12 1 C -0.000805 -0.050038 0.023679 0.370386 -0.040687 0.007501 2 C 0.014077 0.000232 0.007288 -0.080956 -0.007253 -0.000275 3 C -0.000941 0.000011 -0.000338 0.008389 0.000210 0.000002 4 C 0.008542 -0.000198 0.000049 -0.000808 0.000023 0.000000 5 C -0.087116 0.011123 -0.001109 0.016669 -0.000232 -0.000008 6 C 0.355658 -0.006224 -0.046342 -0.013665 0.003783 -0.000031 7 C 5.534229 0.294880 0.006060 -0.108620 0.000729 0.013470 8 C 0.294880 4.943890 0.438980 -0.016091 0.003928 -0.028420 9 C 0.006060 0.438980 4.760173 0.378236 -0.041556 0.441512 10 C -0.108620 -0.016091 0.378236 5.460861 0.347621 -0.079388 11 H 0.000729 0.003928 -0.041556 0.347621 0.586804 -0.007288 12 C 0.013470 -0.028420 0.441512 -0.079388 -0.007288 5.063545 13 C -0.000727 -0.037101 -0.005580 0.008300 0.000205 0.532877 14 C 0.007195 -0.008050 -0.033378 -0.000595 0.000023 -0.023354 15 C -0.088622 0.440252 -0.048429 0.016354 -0.000224 -0.064977 16 H -0.012543 -0.033346 0.004121 -0.000191 0.000002 0.000594 17 H -0.000191 0.002875 0.000964 0.000007 0.000000 0.004279 18 H 0.000016 0.000985 0.002505 -0.000214 -0.000017 -0.035583 19 H -0.000142 0.004470 -0.043162 -0.008821 0.006992 0.356524 20 C 0.286480 -0.038839 0.005996 -0.000522 0.000011 -0.000111 21 O -0.052860 0.004436 -0.000041 -0.000003 -0.000000 0.000000 22 H -0.113928 -0.000930 -0.000147 -0.000015 -0.000000 -0.000001 23 H -0.016817 -0.000201 0.000024 -0.000175 0.000002 0.000000 24 H -0.000184 0.000003 -0.000001 0.000008 -0.000000 0.000000 25 H 0.000016 -0.000001 0.000004 -0.000212 -0.000017 -0.000000 26 H -0.000158 0.000005 0.000368 -0.008806 0.007001 -0.000004 13 14 15 16 17 18 1 C -0.000338 0.000039 -0.001136 0.000019 -0.000000 0.000004 2 C 0.000002 0.000000 -0.000006 0.000000 0.000000 -0.000000 3 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000001 -0.000045 0.000000 -0.000000 0.000000 6 C 0.000022 -0.000162 0.010157 -0.000226 0.000003 -0.000001 7 C -0.000727 0.007195 -0.088622 -0.012543 -0.000191 0.000016 8 C -0.037101 -0.008050 0.440252 -0.033346 0.002875 0.000985 9 C -0.005580 -0.033378 -0.048429 0.004121 0.000964 0.002505 10 C 0.008300 -0.000595 0.016354 -0.000191 0.000007 -0.000214 11 H 0.000205 0.000023 -0.000224 0.000002 0.000000 -0.000017 12 C 0.532877 -0.023354 -0.064977 0.000594 0.004279 -0.035583 13 C 4.905568 0.481843 -0.021720 0.004445 -0.041230 0.357398 14 C 0.481843 4.886353 0.539012 -0.040846 0.358416 -0.039954 15 C -0.021720 0.539012 5.114901 0.349370 -0.036065 0.004182 16 H 0.004445 -0.040846 0.349370 0.579705 -0.005834 -0.000191 17 H -0.041230 0.358416 -0.036065 -0.005834 0.583751 -0.004524 18 H 0.357398 -0.039954 0.004182 -0.000191 -0.004524 0.583649 19 H -0.045031 0.004697 0.000331 0.000018 -0.000190 -0.005334 20 C -0.000003 0.000415 -0.016708 0.003268 0.000005 0.000000 21 O 0.000000 -0.000004 0.000076 0.000020 -0.000000 0.000000 22 H -0.000009 0.000662 0.000260 0.007177 0.000010 0.000000 23 H -0.000000 0.000000 0.000005 -0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000349 0.006875 -0.000010 -0.000103 0.005232 0.000952 2 C -0.000004 -0.000098 0.000000 0.000001 0.000324 0.004330 3 C -0.000000 -0.000015 -0.000007 -0.000000 0.004022 -0.042893 4 C -0.000000 0.000492 0.001220 0.000017 -0.041002 0.359868 5 C -0.000000 -0.014691 -0.012241 0.000229 0.336547 -0.036159 6 C 0.000005 -0.060625 -0.016184 0.003710 -0.021986 0.002705 7 C -0.000142 0.286480 -0.052860 -0.113928 -0.016817 -0.000184 8 C 0.004470 -0.038839 0.004436 -0.000930 -0.000201 0.000003 9 C -0.043162 0.005996 -0.000041 -0.000147 0.000024 -0.000001 10 C -0.008821 -0.000522 -0.000003 -0.000015 -0.000175 0.000008 11 H 0.006992 0.000011 -0.000000 -0.000000 0.000002 -0.000000 12 C 0.356524 -0.000111 0.000000 -0.000001 0.000000 0.000000 13 C -0.045031 -0.000003 0.000000 -0.000009 -0.000000 0.000000 14 C 0.004697 0.000415 -0.000004 0.000662 0.000000 -0.000000 15 C 0.000331 -0.016708 0.000076 0.000260 0.000005 -0.000000 16 H 0.000018 0.003268 0.000020 0.007177 -0.000000 0.000000 17 H -0.000190 0.000005 -0.000000 0.000010 0.000000 -0.000000 18 H -0.005334 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.593146 0.000001 -0.000000 -0.000000 0.000000 -0.000000 20 C 0.000001 4.762918 0.508478 0.357928 0.000490 -0.000001 21 O -0.000000 0.508478 8.015185 -0.053936 0.032182 0.000001 22 H -0.000000 0.357928 -0.053936 0.688791 0.000758 -0.000000 23 H 0.000000 0.000490 0.032182 0.000758 0.513405 -0.004929 24 H -0.000000 -0.000001 0.000001 -0.000000 -0.004929 0.583445 25 H -0.000000 0.000000 0.000000 0.000000 -0.000145 -0.004616 26 H 0.000004 0.000001 -0.000000 -0.000000 0.000013 -0.000189 25 26 1 C 0.002720 -0.044146 2 C -0.036141 0.356528 3 C 0.357643 -0.044472 4 C -0.039985 0.004661 5 C 0.003777 0.000276 6 C 0.000900 0.004329 7 C 0.000016 -0.000158 8 C -0.000001 0.000005 9 C 0.000004 0.000368 10 C -0.000212 -0.008806 11 H -0.000017 0.007001 12 C -0.000000 -0.000004 13 C -0.000000 -0.000000 14 C 0.000000 0.000000 15 C -0.000000 -0.000000 16 H -0.000000 0.000000 17 H 0.000000 -0.000000 18 H -0.000000 -0.000000 19 H -0.000000 0.000004 20 C 0.000000 0.000001 21 O 0.000000 -0.000000 22 H 0.000000 -0.000000 23 H -0.000145 0.000013 24 H -0.004616 -0.000189 25 H 0.586187 -0.005369 26 H -0.005369 0.596526 Mulliken charges: 1 1 C 0.153902 2 C -0.186048 3 C -0.134825 4 C -0.133350 5 C -0.196403 6 C 0.072376 7 C -0.037698 8 C 0.073366 9 C 0.150125 10 C -0.287751 11 H 0.139940 12 C -0.180865 13 C -0.138922 14 C -0.132313 15 C -0.196969 16 H 0.144437 17 H 0.137723 18 H 0.137078 19 H 0.136147 20 C 0.198254 21 O -0.426311 22 H 0.109528 23 H 0.192251 24 H 0.137661 25 H 0.135236 26 H 0.133431 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.153902 2 C -0.052617 3 C 0.000411 4 C 0.004311 5 C -0.004152 6 C 0.072376 7 C -0.037698 8 C 0.073366 9 C 0.150125 10 C -0.147811 12 C -0.044719 13 C -0.001844 14 C 0.005410 15 C -0.052532 20 C 0.307782 21 O -0.426311 Electronic spatial extent (au): = 3452.5012 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6704 Y= -3.1362 Z= 0.1693 Tot= 3.5574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6781 YY= -90.7134 ZZ= -95.0538 XY= -6.0183 XZ= 0.2091 YZ= 0.3838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8036 YY= -3.2316 ZZ= -7.5720 XY= -6.0183 XZ= 0.2091 YZ= 0.3838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1623 YYY= -43.9395 ZZZ= 0.0319 XYY= -20.4106 XXY= -5.1392 XXZ= -1.5387 XZZ= 2.3667 YZZ= 8.6296 YYZ= 1.7582 XYZ= 0.7735 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2776.3565 YYYY= -1484.5907 ZZZZ= -97.7108 XXXY= -1.2840 XXXZ= 2.4805 YYYX= -62.0076 YYYZ= 2.3752 ZZZX= -0.1252 ZZZY= -0.1571 XXYY= -715.7149 XXZZ= -596.1721 YYZZ= -261.0299 XXYZ= -1.7934 YYXZ= 0.8234 ZZXY= 7.1551 N-N= 9.643350143398D+02 E-N=-3.443133050991D+03 KE= 6.466036698754D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137053 29.026718 2 O -10.267951 15.883732 3 O -10.219709 15.881837 4 O -10.213287 15.881386 5 O -10.211047 15.877411 6 O -10.210091 15.881233 7 O -10.208543 15.882740 8 O -10.207342 15.881905 9 O -10.203994 15.878381 10 O -10.203306 15.878526 11 O -10.201125 15.880625 12 O -10.201053 15.883914 13 O -10.198863 15.877919 14 O -10.197082 15.880636 15 O -10.195970 15.882299 16 O -10.185152 15.880288 17 O -1.031432 2.658388 18 O -0.890075 1.478631 19 O -0.856861 1.493413 20 O -0.809780 1.541034 21 O -0.798248 1.594229 22 O -0.757970 1.603132 23 O -0.747368 1.653746 24 O -0.718304 1.670323 25 O -0.662094 1.608644 26 O -0.639005 1.408335 27 O -0.624110 1.542911 28 O -0.598028 1.494906 29 O -0.569246 1.478018 30 O -0.545534 1.475625 31 O -0.530819 1.183501 32 O -0.505035 1.186387 33 O -0.475139 1.460982 34 O -0.471440 1.376218 35 O -0.467762 1.356041 36 O -0.454592 1.537701 37 O -0.443004 1.477009 38 O -0.423226 1.407990 39 O -0.418978 1.506226 40 O -0.414386 1.128359 41 O -0.408010 1.563649 42 O -0.399165 1.569622 43 O -0.385851 1.448875 44 O -0.378078 1.502098 45 O -0.367999 0.971699 46 O -0.353605 1.441196 47 O -0.346685 1.514267 48 O -0.342500 1.616957 49 O -0.310283 1.048511 50 O -0.301054 1.244555 51 O -0.262623 1.138414 52 O -0.249365 1.173890 53 O -0.241808 2.218945 54 O -0.206420 1.287860 55 V -0.087600 1.445611 56 V -0.022267 1.455521 57 V -0.020308 1.542593 58 V 0.000199 1.428245 59 V 0.052167 1.517167 60 V 0.073660 1.650259 61 V 0.088030 0.979697 62 V 0.096886 0.978094 63 V 0.109429 1.051401 64 V 0.129012 1.105103 65 V 0.146907 1.706134 66 V 0.151962 1.168487 67 V 0.158904 1.144102 68 V 0.168328 1.177268 69 V 0.180525 1.346324 70 V 0.197411 1.578529 71 V 0.214950 1.839256 72 V 0.224185 1.571606 73 V 0.228961 1.369180 74 V 0.242059 1.917285 75 V 0.261830 1.989089 76 V 0.273276 2.016270 77 V 0.292457 1.501114 78 V 0.303909 1.709409 79 V 0.312319 1.911073 80 V 0.317718 1.808343 81 V 0.334417 1.847749 82 V 0.359565 2.014985 83 V 0.386856 1.899125 84 V 0.411607 2.006933 85 V 0.451359 2.811443 86 V 0.470183 2.344598 87 V 0.485010 2.141989 88 V 0.492695 1.879185 89 V 0.495288 2.094250 90 V 0.519680 2.068005 91 V 0.522365 2.126673 92 V 0.531916 2.092706 93 V 0.540827 1.783606 94 V 0.541895 2.188905 95 V 0.551635 2.366632 96 V 0.555249 2.068112 97 V 0.563425 1.942934 98 V 0.570965 2.474275 99 V 0.576146 2.063601 100 V 0.583341 2.016362 101 V 0.590841 2.029501 102 V 0.593362 2.047047 103 V 0.596048 2.119449 104 V 0.604836 2.053528 105 V 0.609062 2.042064 106 V 0.617536 2.219126 107 V 0.620797 2.138307 108 V 0.622185 2.214599 109 V 0.626707 2.235938 110 V 0.632023 2.151334 111 V 0.644883 2.323098 112 V 0.671083 2.175727 113 V 0.675759 2.275447 114 V 0.688428 3.092906 115 V 0.725708 2.227876 116 V 0.726005 2.242486 117 V 0.743135 2.240682 118 V 0.797143 2.758933 119 V 0.809545 2.307625 120 V 0.820355 2.784378 121 V 0.822382 2.745768 122 V 0.829726 2.674463 123 V 0.831897 2.964079 124 V 0.833541 2.712528 125 V 0.849558 2.700152 126 V 0.865577 2.394765 127 V 0.882777 2.462520 128 V 0.884202 2.491644 129 V 0.889074 2.476909 130 V 0.913164 2.595155 131 V 0.918875 2.621334 132 V 0.924512 2.694205 133 V 0.935835 2.600217 134 V 0.952518 2.629742 135 V 0.964233 2.505023 136 V 0.976947 2.617703 137 V 0.991771 2.357370 138 V 1.018916 2.293045 139 V 1.021882 3.024606 140 V 1.033261 2.250197 141 V 1.055267 2.430667 142 V 1.057611 2.510662 143 V 1.090790 2.509489 144 V 1.108548 2.278040 145 V 1.133233 2.330414 146 V 1.152610 2.531100 147 V 1.169249 2.528780 148 V 1.183973 2.537118 149 V 1.199445 2.544524 150 V 1.220960 2.383272 151 V 1.232975 2.438916 152 V 1.244734 2.611496 153 V 1.258270 2.448701 154 V 1.306757 2.512323 155 V 1.317232 2.867653 156 V 1.332208 2.764017 157 V 1.357207 2.543732 158 V 1.383731 2.640612 159 V 1.396696 2.563090 160 V 1.431040 2.614169 161 V 1.432198 2.611428 162 V 1.453401 2.659070 163 V 1.456272 2.640940 164 V 1.466425 2.774713 165 V 1.479448 2.669356 166 V 1.481400 2.683659 167 V 1.484395 2.715211 168 V 1.493784 2.699366 169 V 1.498336 2.696470 170 V 1.516169 2.796394 171 V 1.532306 2.910328 172 V 1.570580 2.849504 173 V 1.604054 3.017811 174 V 1.667733 2.913085 175 V 1.712233 2.950933 176 V 1.719745 3.033990 177 V 1.735933 3.059384 178 V 1.739277 3.069773 179 V 1.777238 3.241571 180 V 1.800937 3.226380 181 V 1.817587 2.989171 182 V 1.823551 3.184345 183 V 1.848365 3.003372 184 V 1.871822 3.263632 185 V 1.897929 3.193242 186 V 1.900522 3.275939 187 V 1.906665 3.102869 188 V 1.912816 3.291475 189 V 1.923636 3.363255 190 V 1.926060 3.418259 191 V 1.942569 3.433097 192 V 1.958505 3.476226 193 V 1.964989 3.462828 194 V 1.995943 3.548185 195 V 2.009779 3.555605 196 V 2.050205 3.347122 197 V 2.058126 3.400716 198 V 2.080685 3.502366 199 V 2.099858 3.353218 200 V 2.120502 3.578614 201 V 2.134086 3.606814 202 V 2.147434 3.566856 203 V 2.173871 3.396282 204 V 2.207822 3.430786 205 V 2.211872 3.585030 206 V 2.233980 3.586980 207 V 2.234743 3.484614 208 V 2.261144 3.509016 209 V 2.264721 3.520450 210 V 2.301920 3.565585 211 V 2.312102 3.617644 212 V 2.322210 3.725881 213 V 2.355173 3.621384 214 V 2.358258 3.754474 215 V 2.380348 3.674922 216 V 2.404197 3.701610 217 V 2.429738 3.990493 218 V 2.465095 3.921850 219 V 2.500975 4.093348 220 V 2.556651 3.840178 221 V 2.593082 4.213652 222 V 2.602226 3.886477 223 V 2.646153 4.350994 224 V 2.652502 4.107008 225 V 2.657716 4.108636 226 V 2.658900 4.174228 227 V 2.669354 4.268511 228 V 2.678811 4.062065 229 V 2.727717 4.498329 230 V 2.732976 4.410487 231 V 2.752594 4.405687 232 V 2.810060 4.492338 233 V 2.823766 4.439809 234 V 2.839388 4.524764 235 V 2.878972 4.600135 236 V 2.926490 4.769505 237 V 2.936857 4.757127 238 V 2.980739 4.824126 239 V 3.011357 4.922939 240 V 3.110810 4.892863 241 V 3.192088 5.054105 242 V 3.291986 5.136521 243 V 3.447856 5.310950 244 V 3.478563 5.373461 245 V 3.976987 10.341664 246 V 4.055209 10.257797 247 V 4.076492 10.218140 248 V 4.093347 10.219815 249 V 4.100751 10.239431 250 V 4.114841 10.185252 251 V 4.125967 10.189090 252 V 4.165825 10.150799 253 V 4.236691 10.341416 254 V 4.294477 10.339034 255 V 4.327182 10.130341 256 V 4.343860 10.177404 257 V 4.436888 10.204967 258 V 4.489544 10.197119 259 V 4.649111 10.404229 260 V 4.865026 10.527954 Total kinetic energy from orbitals= 6.466036698754D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/485129/Gau-24622.EIn" output file "/scratch/webmo-13362/485129/Gau-24622.EOu" message file "/scratch/webmo-13362/485129/Gau-24622.EMs" fchk file "/scratch/webmo-13362/485129/Gau-24622.EFC" mat. el file "/scratch/webmo-13362/485129/Gau-24622.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/485129/Gau-24622.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 84 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 84 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 84 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 216 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 216 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 216 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 252 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 26 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 56 to matrix element file. Write BOND TYPES from file 0 offset 0 length 56 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 26 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 26 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 104 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 26 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 26 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 26 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 26 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 26 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 26 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 26 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 78 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 78 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 33930 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 33930 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 33930 length 33930 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 33930 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 67600 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 101790 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 260 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 67600 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 33930 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 33930 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 33930 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 33930 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C15H10O 9-anthraldehyde C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.20856 2 C 1 s Val( 2s) 0.87325 -0.05151 3 C 1 s Ryd( 3s) 0.00036 1.12031 4 C 1 s Ryd( 4s) 0.00008 4.21952 5 C 1 px Val( 2p) 1.09150 -0.01506 6 C 1 px Ryd( 3p) 0.00450 1.26030 7 C 1 py Val( 2p) 1.08197 -0.01356 8 C 1 py Ryd( 3p) 0.00476 1.18665 9 C 1 pz Val( 2p) 1.00400 -0.10663 10 C 1 pz Ryd( 3p) 0.00038 0.70296 11 C 1 dxy Ryd( 3d) 0.00075 2.49029 12 C 1 dxz Ryd( 3d) 0.00062 1.92105 13 C 1 dyz Ryd( 3d) 0.00048 1.91058 14 C 1 dx2y2 Ryd( 3d) 0.00080 2.51622 15 C 1 dz2 Ryd( 3d) 0.00050 2.34852 16 C 2 s Cor( 1s) 2.00000 -10.19877 17 C 2 s Val( 2s) 0.95548 -0.08901 18 C 2 s Ryd( 3s) 0.00060 1.27193 19 C 2 s Ryd( 4s) 0.00006 4.01075 20 C 2 px Val( 2p) 1.05437 0.00185 21 C 2 px Ryd( 3p) 0.00357 0.74643 22 C 2 py Val( 2p) 1.18774 -0.04833 23 C 2 py Ryd( 3p) 0.00484 1.13883 24 C 2 pz Val( 2p) 0.99334 -0.10925 25 C 2 pz Ryd( 3p) 0.00063 0.61919 26 C 2 dxy Ryd( 3d) 0.00083 2.39153 27 C 2 dxz Ryd( 3d) 0.00059 1.94442 28 C 2 dyz Ryd( 3d) 0.00030 1.79719 29 C 2 dx2y2 Ryd( 3d) 0.00101 2.39507 30 C 2 dz2 Ryd( 3d) 0.00072 2.26663 31 C 3 s Cor( 1s) 2.00000 -10.19707 32 C 3 s Val( 2s) 0.96820 -0.09586 33 C 3 s Ryd( 3s) 0.00049 1.36716 34 C 3 s Ryd( 4s) 0.00005 3.90662 35 C 3 px Val( 2p) 1.15928 -0.02868 36 C 3 px Ryd( 3p) 0.00470 0.97890 37 C 3 py Val( 2p) 1.09935 -0.01618 38 C 3 py Ryd( 3p) 0.00446 0.84227 39 C 3 pz Val( 2p) 0.99208 -0.10647 40 C 3 pz Ryd( 3p) 0.00075 0.61863 41 C 3 dxy Ryd( 3d) 0.00103 2.35693 42 C 3 dxz Ryd( 3d) 0.00049 1.85316 43 C 3 dyz Ryd( 3d) 0.00043 1.88194 44 C 3 dx2y2 Ryd( 3d) 0.00084 2.37641 45 C 3 dz2 Ryd( 3d) 0.00073 2.25069 46 C 4 s Cor( 1s) 2.00000 -10.19598 47 C 4 s Val( 2s) 0.97080 -0.09591 48 C 4 s Ryd( 3s) 0.00050 1.32802 49 C 4 s Ryd( 4s) 0.00005 3.96001 50 C 4 px Val( 2p) 1.18090 -0.03400 51 C 4 px Ryd( 3p) 0.00502 1.04872 52 C 4 py Val( 2p) 1.07427 -0.00311 53 C 4 py Ryd( 3p) 0.00402 0.79673 54 C 4 pz Val( 2p) 0.97732 -0.10402 55 C 4 pz Ryd( 3p) 0.00066 0.62364 56 C 4 dxy Ryd( 3d) 0.00094 2.38066 57 C 4 dxz Ryd( 3d) 0.00042 1.82796 58 C 4 dyz Ryd( 3d) 0.00049 1.91236 59 C 4 dx2y2 Ryd( 3d) 0.00095 2.36858 60 C 4 dz2 Ryd( 3d) 0.00072 2.25012 61 C 5 s Cor( 1s) 2.00000 -10.18513 62 C 5 s Val( 2s) 0.96222 -0.07898 63 C 5 s Ryd( 3s) 0.00067 1.27917 64 C 5 s Ryd( 4s) 0.00006 4.03314 65 C 5 px Val( 2p) 1.04040 0.01547 66 C 5 px Ryd( 3p) 0.00446 0.81351 67 C 5 py Val( 2p) 1.22754 -0.03893 68 C 5 py Ryd( 3p) 0.00495 1.18032 69 C 5 pz Val( 2p) 0.96878 -0.09713 70 C 5 pz Ryd( 3p) 0.00065 0.63703 71 C 5 dxy Ryd( 3d) 0.00084 2.44085 72 C 5 dxz Ryd( 3d) 0.00046 1.94600 73 C 5 dyz Ryd( 3d) 0.00042 1.80865 74 C 5 dx2y2 Ryd( 3d) 0.00103 2.39171 75 C 5 dz2 Ryd( 3d) 0.00071 2.27617 76 C 6 s Cor( 1s) 2.00000 -10.21324 77 C 6 s Val( 2s) 0.87217 -0.05012 78 C 6 s Ryd( 3s) 0.00027 1.17628 79 C 6 s Ryd( 4s) 0.00006 4.20253 80 C 6 px Val( 2p) 1.09153 -0.01029 81 C 6 px Ryd( 3p) 0.00431 1.30362 82 C 6 py Val( 2p) 1.06593 -0.00735 83 C 6 py Ryd( 3p) 0.00549 1.23770 84 C 6 pz Val( 2p) 0.97048 -0.10371 85 C 6 pz Ryd( 3p) 0.00044 0.71615 86 C 6 dxy Ryd( 3d) 0.00073 2.47509 87 C 6 dxz Ryd( 3d) 0.00063 1.92339 88 C 6 dyz Ryd( 3d) 0.00044 1.90861 89 C 6 dx2y2 Ryd( 3d) 0.00081 2.53892 90 C 6 dz2 Ryd( 3d) 0.00048 2.37271 91 C 7 s Cor( 1s) 2.00000 -10.20732 92 C 7 s Val( 2s) 0.89811 -0.07195 93 C 7 s Ryd( 3s) 0.00058 1.14601 94 C 7 s Ryd( 4s) 0.00010 4.18237 95 C 7 px Val( 2p) 1.06836 -0.00509 96 C 7 px Ryd( 3p) 0.00404 1.17508 97 C 7 py Val( 2p) 1.09367 -0.03370 98 C 7 py Ryd( 3p) 0.00480 1.31687 99 C 7 pz Val( 2p) 1.05586 -0.11133 100 C 7 pz Ryd( 3p) 0.00090 0.71191 101 C 7 dxy Ryd( 3d) 0.00071 2.50525 102 C 7 dxz Ryd( 3d) 0.00057 1.92995 103 C 7 dyz Ryd( 3d) 0.00026 1.90332 104 C 7 dx2y2 Ryd( 3d) 0.00086 2.47297 105 C 7 dz2 Ryd( 3d) 0.00046 2.37702 106 C 8 s Cor( 1s) 2.00000 -10.21967 107 C 8 s Val( 2s) 0.87130 -0.05739 108 C 8 s Ryd( 3s) 0.00024 1.18831 109 C 8 s Ryd( 4s) 0.00006 4.17829 110 C 8 px Val( 2p) 1.08728 -0.01547 111 C 8 px Ryd( 3p) 0.00400 1.30225 112 C 8 py Val( 2p) 1.07083 -0.01742 113 C 8 py Ryd( 3p) 0.00478 1.21808 114 C 8 pz Val( 2p) 0.97274 -0.11001 115 C 8 pz Ryd( 3p) 0.00047 0.70841 116 C 8 dxy Ryd( 3d) 0.00071 2.45917 117 C 8 dxz Ryd( 3d) 0.00067 1.91916 118 C 8 dyz Ryd( 3d) 0.00046 1.89993 119 C 8 dx2y2 Ryd( 3d) 0.00082 2.52900 120 C 8 dz2 Ryd( 3d) 0.00050 2.35816 121 C 9 s Cor( 1s) 2.00000 -10.21093 122 C 9 s Val( 2s) 0.87225 -0.05396 123 C 9 s Ryd( 3s) 0.00034 1.10718 124 C 9 s Ryd( 4s) 0.00008 4.22503 125 C 9 px Val( 2p) 1.09291 -0.01834 126 C 9 px Ryd( 3p) 0.00455 1.25676 127 C 9 py Val( 2p) 1.07935 -0.01620 128 C 9 py Ryd( 3p) 0.00480 1.18003 129 C 9 pz Val( 2p) 1.00986 -0.10943 130 C 9 pz Ryd( 3p) 0.00044 0.69983 131 C 9 dxy Ryd( 3d) 0.00076 2.49550 132 C 9 dxz Ryd( 3d) 0.00062 1.91718 133 C 9 dyz Ryd( 3d) 0.00045 1.90902 134 C 9 dx2y2 Ryd( 3d) 0.00079 2.50712 135 C 9 dz2 Ryd( 3d) 0.00051 2.34403 136 C 10 s Cor( 1s) 2.00000 -10.21010 137 C 10 s Val( 2s) 0.94394 -0.08485 138 C 10 s Ryd( 3s) 0.00056 1.46931 139 C 10 s Ryd( 4s) 0.00008 3.86569 140 C 10 px Val( 2p) 1.04839 0.00070 141 C 10 px Ryd( 3p) 0.00273 0.78453 142 C 10 py Val( 2p) 1.19224 -0.05890 143 C 10 py Ryd( 3p) 0.00489 1.18756 144 C 10 pz Val( 2p) 0.94081 -0.11702 145 C 10 pz Ryd( 3p) 0.00058 0.61590 146 C 10 dxy Ryd( 3d) 0.00082 2.41070 147 C 10 dxz Ryd( 3d) 0.00063 1.93911 148 C 10 dyz Ryd( 3d) 0.00031 1.79162 149 C 10 dx2y2 Ryd( 3d) 0.00105 2.41359 150 C 10 dz2 Ryd( 3d) 0.00069 2.29700 151 H 11 s Val( 1s) 0.76271 0.08513 152 H 11 s Ryd( 2s) 0.00131 0.58596 153 C 12 s Cor( 1s) 2.00000 -10.20323 154 C 12 s Val( 2s) 0.95594 -0.09291 155 C 12 s Ryd( 3s) 0.00060 1.26754 156 C 12 s Ryd( 4s) 0.00006 4.00789 157 C 12 px Val( 2p) 1.04871 -0.00034 158 C 12 px Ryd( 3p) 0.00352 0.73149 159 C 12 py Val( 2p) 1.19432 -0.05342 160 C 12 py Ryd( 3p) 0.00489 1.14761 161 C 12 pz Val( 2p) 0.98520 -0.11267 162 C 12 pz Ryd( 3p) 0.00060 0.61600 163 C 12 dxy Ryd( 3d) 0.00080 2.39947 164 C 12 dxz Ryd( 3d) 0.00058 1.94057 165 C 12 dyz Ryd( 3d) 0.00033 1.79375 166 C 12 dx2y2 Ryd( 3d) 0.00105 2.37931 167 C 12 dz2 Ryd( 3d) 0.00072 2.26158 168 C 13 s Cor( 1s) 2.00000 -10.20110 169 C 13 s Val( 2s) 0.96708 -0.09988 170 C 13 s Ryd( 3s) 0.00049 1.37843 171 C 13 s Ryd( 4s) 0.00004 3.88427 172 C 13 px Val( 2p) 1.17488 -0.03848 173 C 13 px Ryd( 3p) 0.00481 1.02106 174 C 13 py Val( 2p) 1.08230 -0.01558 175 C 13 py Ryd( 3p) 0.00436 0.78964 176 C 13 pz Val( 2p) 0.99966 -0.11100 177 C 13 pz Ryd( 3p) 0.00083 0.61426 178 C 13 dxy Ryd( 3d) 0.00097 2.35999 179 C 13 dxz Ryd( 3d) 0.00046 1.83329 180 C 13 dyz Ryd( 3d) 0.00045 1.89608 181 C 13 dx2y2 Ryd( 3d) 0.00089 2.36379 182 C 13 dz2 Ryd( 3d) 0.00073 2.24479 183 C 14 s Cor( 1s) 2.00000 -10.20391 184 C 14 s Val( 2s) 0.96811 -0.10244 185 C 14 s Ryd( 3s) 0.00056 1.29747 186 C 14 s Ryd( 4s) 0.00005 3.96789 187 C 14 px Val( 2p) 1.16500 -0.03697 188 C 14 px Ryd( 3p) 0.00489 0.99277 189 C 14 py Val( 2p) 1.08926 -0.01729 190 C 14 py Ryd( 3p) 0.00436 0.82786 191 C 14 pz Val( 2p) 0.98002 -0.11131 192 C 14 pz Ryd( 3p) 0.00074 0.61695 193 C 14 dxy Ryd( 3d) 0.00101 2.36316 194 C 14 dxz Ryd( 3d) 0.00046 1.83950 195 C 14 dyz Ryd( 3d) 0.00048 1.88808 196 C 14 dx2y2 Ryd( 3d) 0.00086 2.36241 197 C 14 dz2 Ryd( 3d) 0.00073 2.23844 198 C 15 s Cor( 1s) 2.00000 -10.20113 199 C 15 s Val( 2s) 0.95166 -0.09206 200 C 15 s Ryd( 3s) 0.00055 1.27541 201 C 15 s Ryd( 4s) 0.00006 4.00518 202 C 15 px Val( 2p) 1.05462 -0.00235 203 C 15 px Ryd( 3p) 0.00342 0.79240 204 C 15 py Val( 2p) 1.19606 -0.05338 205 C 15 py Ryd( 3p) 0.00450 1.14643 206 C 15 pz Val( 2p) 1.00758 -0.11357 207 C 15 pz Ryd( 3p) 0.00056 0.63107 208 C 15 dxy Ryd( 3d) 0.00077 2.41101 209 C 15 dxz Ryd( 3d) 0.00055 1.94201 210 C 15 dyz Ryd( 3d) 0.00033 1.79579 211 C 15 dx2y2 Ryd( 3d) 0.00106 2.38835 212 C 15 dz2 Ryd( 3d) 0.00072 2.25936 213 H 16 s Val( 1s) 0.76119 0.10285 214 H 16 s Ryd( 2s) 0.00120 0.64211 215 H 17 s Val( 1s) 0.75681 0.10067 216 H 17 s Ryd( 2s) 0.00077 0.56751 217 H 18 s Val( 1s) 0.75652 0.10110 218 H 18 s Ryd( 2s) 0.00076 0.56500 219 H 19 s Val( 1s) 0.76104 0.09364 220 H 19 s Ryd( 2s) 0.00105 0.57814 221 C 20 s Cor( 1s) 2.00000 -10.26792 222 C 20 s Val( 2s) 0.92280 -0.13148 223 C 20 s Ryd( 3s) 0.00670 1.14513 224 C 20 s Ryd( 4s) 0.00020 3.72760 225 C 20 px Val( 2p) 0.94370 -0.01435 226 C 20 px Ryd( 3p) 0.01009 0.95674 227 C 20 py Val( 2p) 0.94776 0.01548 228 C 20 py Ryd( 3p) 0.00742 0.65966 229 C 20 pz Val( 2p) 0.77368 -0.11382 230 C 20 pz Ryd( 3p) 0.00064 0.59617 231 C 20 dxy Ryd( 3d) 0.00174 2.45573 232 C 20 dxz Ryd( 3d) 0.00125 1.98841 233 C 20 dyz Ryd( 3d) 0.00108 1.96210 234 C 20 dx2y2 Ryd( 3d) 0.00333 2.38659 235 C 20 dz2 Ryd( 3d) 0.00052 2.17329 236 O 21 s Cor( 1s) 2.00000 -19.13695 237 O 21 s Val( 2s) 1.70722 -0.66959 238 O 21 s Ryd( 3s) 0.00106 1.90404 239 O 21 s Ryd( 4s) 0.00004 3.54496 240 O 21 px Val( 2p) 1.66979 -0.26076 241 O 21 px Ryd( 3p) 0.00131 1.29960 242 O 21 py Val( 2p) 1.77312 -0.25982 243 O 21 py Ryd( 3p) 0.00208 1.22893 244 O 21 pz Val( 2p) 1.38053 -0.23880 245 O 21 pz Ryd( 3p) 0.00074 1.01885 246 O 21 dxy Ryd( 3d) 0.00379 2.43068 247 O 21 dxz Ryd( 3d) 0.00218 1.97741 248 O 21 dyz Ryd( 3d) 0.00138 1.89887 249 O 21 dx2y2 Ryd( 3d) 0.00318 2.14182 250 O 21 dz2 Ryd( 3d) 0.00124 2.06980 251 H 22 s Val( 1s) 0.84986 0.05265 252 H 22 s Ryd( 2s) 0.00251 0.71916 253 H 23 s Val( 1s) 0.72456 0.15282 254 H 23 s Ryd( 2s) 0.00206 0.68860 255 H 24 s Val( 1s) 0.75731 0.10915 256 H 24 s Ryd( 2s) 0.00077 0.57584 257 H 25 s Val( 1s) 0.75791 0.10446 258 H 25 s Ryd( 2s) 0.00078 0.56926 259 H 26 s Val( 1s) 0.76255 0.09603 260 H 26 s Ryd( 2s) 0.00106 0.58060 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.06394 2.00000 4.05072 0.01322 6.06394 C 2 -0.20409 2.00000 4.19093 0.01316 6.20409 C 3 -0.23287 2.00000 4.21890 0.01398 6.23287 C 4 -0.21706 2.00000 4.20328 0.01378 6.21706 C 5 -0.21320 2.00000 4.19894 0.01426 6.21320 C 6 -0.01376 2.00000 4.00011 0.01366 6.01376 C 7 -0.12930 2.00000 4.11600 0.01330 6.12930 C 8 -0.01486 2.00000 4.00215 0.01271 6.01486 C 9 -0.06769 2.00000 4.05437 0.01333 6.06769 C 10 -0.13771 2.00000 4.12538 0.01234 6.13771 H 11 0.23598 0.00000 0.76271 0.00131 0.76402 C 12 -0.19732 2.00000 4.18417 0.01315 6.19732 C 13 -0.23796 2.00000 4.22392 0.01404 6.23796 C 14 -0.21651 2.00000 4.20238 0.01412 6.21651 C 15 -0.22243 2.00000 4.20992 0.01252 6.22243 H 16 0.23761 0.00000 0.76119 0.00120 0.76239 H 17 0.24242 0.00000 0.75681 0.00077 0.75758 H 18 0.24272 0.00000 0.75652 0.00076 0.75728 H 19 0.23791 0.00000 0.76104 0.00105 0.76209 C 20 0.37911 2.00000 3.58793 0.03297 5.62089 O 21 -0.54766 2.00000 6.53066 0.01701 8.54766 H 22 0.14763 0.00000 0.84986 0.00251 0.85237 H 23 0.27338 0.00000 0.72456 0.00206 0.72662 H 24 0.24191 0.00000 0.75731 0.00077 0.75809 H 25 0.24131 0.00000 0.75791 0.00078 0.75869 H 26 0.23639 0.00000 0.76255 0.00106 0.76361 ==================================================================== * Total * 0.00000 31.99994 75.75023 0.24982 108.00000 Natural Population --------------------------------------------------------- Core 31.99994 ( 99.9998% of 32) Valence 75.75023 ( 99.6714% of 76) Natural Minimal Basis 107.75018 ( 99.7687% of 108) Natural Rydberg Basis 0.24982 ( 0.2313% of 108) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.87)2p( 3.18)3p( 0.01) C 2 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.23)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 6 [core]2s( 0.87)2p( 3.13)3p( 0.01) C 7 [core]2s( 0.90)2p( 3.22)3p( 0.01) C 8 [core]2s( 0.87)2p( 3.13)3p( 0.01) C 9 [core]2s( 0.87)2p( 3.18)3p( 0.01) C 10 [core]2s( 0.94)2p( 3.18)3p( 0.01) H 11 1s( 0.76) C 12 [core]2s( 0.96)2p( 3.23)3p( 0.01) C 13 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 14 [core]2s( 0.97)2p( 3.23)3p( 0.01) C 15 [core]2s( 0.95)2p( 3.26)3p( 0.01) H 16 1s( 0.76) H 17 1s( 0.76) H 18 1s( 0.76) H 19 1s( 0.76) C 20 [core]2s( 0.92)2p( 2.67)3s( 0.01)3p( 0.02)3d( 0.01) O 21 [core]2s( 1.71)2p( 4.82)3d( 0.01) H 22 1s( 0.85) H 23 1s( 0.72) H 24 1s( 0.76) H 25 1s( 0.76) H 26 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 98.66621 9.33379 16 28 0 10 9 10 2 2 1.88 100.34469 7.65531 16 29 0 9 7 8 3 2 1.76 101.86508 6.13492 16 31 0 7 5 8 4 2 1.75 102.61508 5.38492 16 32 0 6 4 8 5 2 1.73 103.37153 4.62847 16 33 0 5 3 8 6 2 1.59 103.95636 4.04364 16 34 0 4 2 8 7 2 1.58 104.48740 3.51260 16 35 0 3 1 8 8 2 1.52 104.48740 3.51260 16 35 0 3 1 8 9 2 1.51 104.48740 3.51260 16 35 0 3 1 8 10 2 1.50 104.48892 3.51108 16 36 0 2 0 8 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 31.99994 (100.000% of 32) Valence Lewis 72.48898 ( 95.380% of 76) ================== ============================= Total Lewis 104.48892 ( 96.749% of 108) ----------------------------------------------------- Valence non-Lewis 3.33912 ( 3.092% of 108) Rydberg non-Lewis 0.17195 ( 0.159% of 108) ================== ============================= Total non-Lewis 3.51108 ( 3.251% of 108) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1) C 20 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) O 21 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.97935) LP ( 1) O 21 s( 59.11%)p 0.69( 40.85%)d 0.00( 0.05%) 0.0000 0.7687 0.0101 0.0004 0.4865 -0.0009 0.4088 0.0001 -0.0683 0.0002 -0.0173 0.0037 0.0021 -0.0020 0.0117 18. (1.88825) LP ( 2) O 21 s( 0.07%)p99.99( 99.77%)d 2.29( 0.16%) 0.0000 0.0249 0.0097 0.0006 0.5896 0.0084 -0.7816 -0.0110 -0.1975 -0.0019 0.0077 0.0091 0.0014 -0.0385 -0.0027 19. (1.97551) BD ( 1) C 1- C 2 ( 51.59%) 0.7183* C 1 s( 33.42%)p 1.99( 66.53%)d 0.00( 0.05%) 0.0000 0.5781 -0.0013 0.0005 0.6772 -0.0105 -0.4544 -0.0109 -0.0029 0.0001 -0.0158 -0.0001 0.0000 0.0055 -0.0131 ( 48.41%) 0.6957* C 2 s( 34.05%)p 1.94( 65.89%)d 0.00( 0.07%) 0.0000 0.5835 -0.0031 -0.0027 -0.6780 -0.0158 0.4459 -0.0117 0.0040 0.0002 -0.0196 -0.0002 0.0000 0.0052 -0.0163 20. (1.96863) BD ( 1) C 1- C 6 ( 50.22%) 0.7087* C 1 s( 32.52%)p 2.07( 67.43%)d 0.00( 0.05%) 0.0000 0.5702 0.0055 -0.0004 0.0623 0.0022 0.8187 -0.0086 -0.0111 -0.0002 0.0017 -0.0001 -0.0004 -0.0176 -0.0145 ( 49.78%) 0.7055* C 6 s( 31.88%)p 2.13( 68.06%)d 0.00( 0.05%) 0.0000 0.5646 0.0028 -0.0001 -0.0683 0.0029 -0.8221 0.0062 -0.0020 -0.0001 0.0032 -0.0002 -0.0005 -0.0178 -0.0146 21. (1.97708) BD ( 1) C 1- C 10 ( 50.94%) 0.7137* C 1 s( 33.97%)p 1.94( 65.98%)d 0.00( 0.05%) 0.0000 0.5828 -0.0051 -0.0006 -0.7326 0.0052 -0.3501 -0.0167 0.0145 0.0003 0.0139 -0.0007 -0.0003 0.0114 -0.0137 ( 49.06%) 0.7004* C 10 s( 35.83%)p 1.79( 64.10%)d 0.00( 0.06%) 0.0000 0.5985 -0.0081 -0.0013 0.7277 0.0143 0.3330 -0.0154 -0.0114 0.0000 0.0171 -0.0007 -0.0005 0.0104 -0.0154 22. (1.58957) BD ( 2) C 1- C 10 ( 52.55%) 0.7249* C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0004 -0.0003 0.0000 -0.0133 0.0000 -0.0129 0.0002 -0.9997 -0.0060 0.0002 0.0136 0.0057 0.0001 -0.0005 ( 47.45%) 0.6888* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 -0.0002 0.0001 -0.0093 0.0001 -0.0143 0.0000 -0.9996 -0.0025 -0.0003 -0.0126 -0.0170 0.0000 0.0008 23. (1.98224) BD ( 1) C 2- C 3 ( 50.27%) 0.7090* C 2 s( 36.88%)p 1.71( 63.06%)d 0.00( 0.06%) 0.0000 0.6071 -0.0134 0.0002 0.7285 0.0300 0.3137 -0.0221 -0.0114 -0.0001 0.0165 -0.0006 -0.0003 0.0108 -0.0152 ( 49.73%) 0.7052* C 3 s( 36.33%)p 1.75( 63.60%)d 0.00( 0.07%) 0.0000 0.6027 -0.0109 -0.0001 -0.7120 -0.0034 -0.3571 -0.0375 0.0111 0.0003 0.0143 -0.0006 -0.0003 0.0148 -0.0162 24. (1.76244) BD ( 2) C 2- C 3 ( 50.03%) 0.7073* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 0.0000 0.0118 0.0000 0.0087 0.0000 0.9996 -0.0094 0.0003 0.0153 0.0166 0.0000 -0.0006 ( 49.97%) 0.7069* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 0.0000 0.0000 0.0117 -0.0002 0.0081 -0.0002 0.9995 -0.0149 -0.0002 -0.0228 -0.0011 -0.0002 0.0005 25. (1.98213) BD ( 1) C 2- H 26 ( 61.93%) 0.7870* C 2 s( 29.00%)p 2.45( 70.93%)d 0.00( 0.07%) 0.0000 0.5383 0.0132 0.0020 -0.0878 0.0104 -0.8374 0.0121 0.0083 -0.0003 0.0052 -0.0001 -0.0005 -0.0218 -0.0155 ( 38.07%) 0.6170* H 26 s(100.00%) 1.0000 0.0020 26. (1.98120) BD ( 1) C 3- C 4 ( 50.18%) 0.7084* C 3 s( 34.27%)p 1.92( 65.67%)d 0.00( 0.06%) 0.0000 0.5854 -0.0053 -0.0007 0.0912 0.0343 0.8044 0.0115 -0.0077 -0.0005 0.0013 -0.0001 -0.0004 -0.0196 -0.0158 ( 49.82%) 0.7058* C 4 s( 34.31%)p 1.91( 65.62%)d 0.00( 0.06%) 0.0000 0.5857 -0.0068 -0.0004 -0.0427 0.0312 -0.8081 -0.0176 0.0067 -0.0002 0.0044 -0.0001 -0.0004 -0.0195 -0.0155 27. (1.98337) BD ( 1) C 3- H 25 ( 62.17%) 0.7885* C 3 s( 29.33%)p 2.41( 70.60%)d 0.00( 0.07%) 0.0000 0.5414 0.0131 0.0007 0.6946 -0.0124 -0.4724 0.0088 -0.0044 0.0001 -0.0209 -0.0003 0.0001 0.0079 -0.0154 ( 37.83%) 0.6151* H 25 s(100.00%) 1.0000 0.0015 28. (1.98182) BD ( 1) C 4- C 5 ( 50.03%) 0.7073* C 4 s( 36.65%)p 1.73( 63.28%)d 0.00( 0.07%) 0.0000 0.6053 -0.0089 -0.0009 -0.6393 0.0042 0.4721 0.0354 0.0066 -0.0005 -0.0183 -0.0003 0.0001 0.0089 -0.0157 ( 49.97%) 0.7069* C 5 s( 36.30%)p 1.75( 63.63%)d 0.00( 0.06%) 0.0000 0.6023 -0.0142 0.0006 0.6468 0.0357 -0.4654 0.0148 -0.0003 -0.0004 -0.0202 -0.0001 0.0000 0.0029 -0.0153 29. (1.73428) BD ( 2) C 4- C 5 ( 50.28%) 0.7091* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 -0.0003 0.0001 -0.0142 0.0002 -0.0067 0.0005 -0.9995 0.0156 0.0001 0.0216 -0.0049 0.0003 -0.0004 ( 49.72%) 0.7051* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0027 -0.0004 0.0001 -0.0105 -0.0005 -0.0104 0.0006 -0.9996 0.0069 0.0002 -0.0105 0.0212 -0.0004 -0.0003 30. (1.98289) BD ( 1) C 4- H 24 ( 62.18%) 0.7886* C 4 s( 28.96%)p 2.45( 70.96%)d 0.00( 0.08%) 0.0000 0.5380 0.0126 0.0012 0.7665 -0.0140 0.3488 -0.0049 -0.0126 0.0002 0.0170 -0.0007 -0.0003 0.0148 -0.0156 ( 37.82%) 0.6150* H 24 s(100.00%) 1.0000 0.0015 31. (1.97573) BD ( 1) C 5- C 6 ( 48.13%) 0.6938* C 5 s( 33.32%)p 2.00( 66.61%)d 0.00( 0.07%) 0.0000 0.5772 -0.0051 -0.0022 -0.7567 -0.0126 -0.3050 0.0141 0.0127 -0.0003 0.0165 -0.0007 -0.0003 0.0132 -0.0163 ( 51.87%) 0.7202* C 6 s( 33.67%)p 1.97( 66.28%)d 0.00( 0.04%) 0.0000 0.5803 -0.0018 0.0003 0.7409 -0.0068 0.3370 0.0129 -0.0039 -0.0004 0.0118 -0.0002 0.0000 0.0117 -0.0125 32. (1.97966) BD ( 1) C 5- H 23 ( 64.08%) 0.8005* C 5 s( 30.32%)p 2.30( 69.61%)d 0.00( 0.07%) 0.0000 0.5504 0.0148 0.0012 0.0849 0.0029 0.8298 -0.0156 -0.0080 -0.0005 0.0042 -0.0002 -0.0008 -0.0211 -0.0153 ( 35.92%) 0.5993* H 23 s(100.00%) 1.0000 0.0053 33. (1.97342) BD ( 1) C 6- C 7 ( 50.16%) 0.7082* C 6 s( 34.37%)p 1.91( 65.58%)d 0.00( 0.05%) 0.0000 0.5862 -0.0024 -0.0008 -0.6676 0.0131 0.4582 0.0059 0.0024 -0.0007 -0.0162 -0.0006 0.0003 0.0079 -0.0133 ( 49.84%) 0.7060* C 7 s( 35.00%)p 1.86( 64.95%)d 0.00( 0.05%) 0.0000 0.5916 -0.0031 -0.0013 0.6814 0.0038 -0.4297 0.0084 -0.0233 -0.0005 -0.0163 -0.0001 0.0008 0.0060 -0.0132 34. (1.58154) BD ( 2) C 6- C 7 ( 46.24%) 0.6800* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0020 0.0006 0.0000 -0.0043 0.0007 0.0015 -0.0005 -0.9998 -0.0140 -0.0006 0.0126 -0.0068 -0.0002 -0.0008 ( 53.76%) 0.7332* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0039 -0.0008 0.0002 -0.0145 0.0016 0.0366 -0.0011 -0.9991 -0.0045 -0.0006 -0.0076 0.0072 -0.0006 -0.0008 35. (1.97383) BD ( 1) C 7- C 8 ( 49.52%) 0.7037* C 7 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.05%) 0.0000 0.5852 -0.0051 -0.0009 -0.7302 -0.0024 -0.3519 0.0076 -0.0001 -0.0009 0.0139 -0.0003 0.0001 0.0107 -0.0139 ( 50.48%) 0.7105* C 8 s( 34.68%)p 1.88( 65.27%)d 0.00( 0.05%) 0.0000 0.5889 -0.0009 -0.0008 0.7156 -0.0117 0.3748 0.0050 0.0061 -0.0006 0.0139 0.0005 0.0000 0.0112 -0.0134 36. (1.98369) BD ( 1) C 7- C 20 ( 53.00%) 0.7280* C 7 s( 30.70%)p 2.26( 69.25%)d 0.00( 0.05%) 0.0000 0.5541 0.0028 0.0022 0.0438 0.0006 0.8304 -0.0023 0.0320 0.0008 0.0012 0.0008 0.0026 -0.0185 -0.0117 ( 47.00%) 0.6856* C 20 s( 37.00%)p 1.70( 62.93%)d 0.00( 0.07%) 0.0000 0.6082 0.0081 -0.0037 0.0283 -0.0048 -0.7892 0.0008 -0.0745 0.0020 -0.0001 0.0012 0.0033 -0.0239 -0.0115 37. (1.96797) BD ( 1) C 8- C 9 ( 49.95%) 0.7068* C 8 s( 31.96%)p 2.13( 67.98%)d 0.00( 0.05%) 0.0000 0.5653 0.0029 0.0000 -0.0342 -0.0011 -0.8236 0.0064 0.0183 0.0009 0.0018 0.0000 -0.0004 -0.0178 -0.0147 ( 50.05%) 0.7074* C 9 s( 32.44%)p 2.08( 67.51%)d 0.00( 0.05%) 0.0000 0.5695 0.0045 -0.0006 0.0359 -0.0028 0.8208 -0.0076 -0.0074 0.0003 0.0025 0.0000 -0.0007 -0.0176 -0.0146 38. (1.97621) BD ( 1) C 8- C 15 ( 51.39%) 0.7169* C 8 s( 33.28%)p 2.00( 66.67%)d 0.00( 0.05%) 0.0000 0.5769 -0.0033 0.0001 -0.6970 0.0063 0.4246 0.0113 -0.0209 -0.0010 -0.0147 0.0014 -0.0007 0.0086 -0.0129 ( 48.61%) 0.6972* C 15 s( 34.15%)p 1.93( 65.78%)d 0.00( 0.07%) 0.0000 0.5844 -0.0035 -0.0025 0.7169 0.0116 -0.3766 0.0126 0.0418 -0.0013 -0.0179 0.0019 -0.0011 0.0099 -0.0160 39. (1.51401) BD ( 2) C 8- C 15 ( 48.35%) 0.6953* C 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0018 -0.0007 0.0000 0.0183 -0.0012 -0.0217 0.0006 -0.9994 -0.0110 0.0012 0.0117 -0.0057 0.0001 0.0011 ( 51.65%) 0.7187* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0005 -0.0015 0.0002 0.0292 0.0001 -0.0558 0.0011 -0.9978 0.0021 -0.0008 -0.0048 0.0172 -0.0004 -0.0016 40. (1.97692) BD ( 1) C 9- C 10 ( 51.06%) 0.7146* C 9 s( 34.07%)p 1.93( 65.88%)d 0.00( 0.05%) 0.0000 0.5837 -0.0045 -0.0005 0.6849 -0.0074 -0.4351 -0.0159 0.0092 0.0002 -0.0161 0.0002 -0.0002 0.0077 -0.0137 ( 48.94%) 0.6996* C 10 s( 35.76%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 0.5980 -0.0084 -0.0012 -0.6831 -0.0161 0.4179 -0.0133 0.0004 0.0004 -0.0191 0.0001 -0.0003 0.0062 -0.0154 41. (1.97574) BD ( 1) C 9- C 12 ( 51.55%) 0.7180* C 9 s( 33.39%)p 1.99( 66.56%)d 0.00( 0.05%) 0.0000 0.5779 -0.0010 0.0006 -0.7273 0.0094 -0.3693 -0.0124 0.0022 0.0005 0.0140 0.0000 0.0000 0.0092 -0.0131 ( 48.45%) 0.6961* C 12 s( 34.07%)p 1.93( 65.86%)d 0.00( 0.07%) 0.0000 0.5837 -0.0028 -0.0028 0.7254 0.0139 0.3633 -0.0137 0.0022 0.0006 0.0178 0.0000 -0.0002 0.0096 -0.0163 42. (1.50410) BD ( 2) C 9- C 12 ( 51.21%) 0.7156* C 9 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0025 0.0000 -0.0001 0.0044 -0.0002 -0.0109 0.0000 -0.9998 -0.0071 0.0003 0.0082 0.0075 -0.0003 -0.0001 ( 48.79%) 0.6985* C 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0003 -0.0002 0.0000 0.0098 -0.0003 -0.0139 0.0002 -0.9997 0.0019 0.0002 -0.0069 -0.0172 0.0004 0.0006 43. (1.98111) BD ( 1) C 10- H 11 ( 61.94%) 0.7870* C 10 s( 28.35%)p 2.52( 71.57%)d 0.00( 0.07%) 0.0000 0.5323 0.0127 0.0023 -0.0509 0.0010 -0.8443 0.0116 0.0127 0.0001 0.0028 -0.0001 -0.0007 -0.0223 -0.0155 ( 38.06%) 0.6169* H 11 s(100.00%) 1.0000 0.0028 44. (1.98224) BD ( 1) C 12- C 13 ( 50.24%) 0.7088* C 12 s( 36.89%)p 1.71( 63.05%)d 0.00( 0.06%) 0.0000 0.6072 -0.0135 0.0002 -0.6868 -0.0323 0.3965 -0.0184 -0.0121 -0.0002 -0.0186 0.0008 -0.0006 0.0068 -0.0152 ( 49.76%) 0.7054* C 13 s( 36.38%)p 1.75( 63.56%)d 0.00( 0.07%) 0.0000 0.6030 -0.0108 -0.0001 0.6653 -0.0011 -0.4369 -0.0379 0.0247 0.0009 -0.0172 0.0010 -0.0007 0.0112 -0.0162 45. (1.98192) BD ( 1) C 12- H 19 ( 62.00%) 0.7874* C 12 s( 28.96%)p 2.45( 70.96%)d 0.00( 0.07%) 0.0000 0.5380 0.0131 0.0020 -0.0108 -0.0086 -0.8421 0.0134 0.0118 -0.0002 0.0001 0.0001 -0.0009 -0.0224 -0.0156 ( 38.00%) 0.6164* H 19 s(100.00%) 1.0000 0.0020 46. (1.98050) BD ( 1) C 13- C 14 ( 49.99%) 0.7070* C 13 s( 34.12%)p 1.93( 65.82%)d 0.00( 0.06%) 0.0000 0.5841 -0.0055 -0.0006 0.0042 -0.0327 0.8102 0.0158 -0.0216 -0.0011 0.0034 0.0000 -0.0015 -0.0193 -0.0158 ( 50.01%) 0.7072* C 14 s( 34.41%)p 1.90( 65.53%)d 0.00( 0.06%) 0.0000 0.5865 -0.0058 -0.0009 -0.0548 -0.0332 -0.8062 -0.0129 0.0319 -0.0004 0.0002 0.0002 -0.0017 -0.0196 -0.0155 47. (1.52223) BD ( 2) C 13- C 14 ( 50.94%) 0.7138* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0016 -0.0003 0.0000 0.0174 -0.0006 -0.0279 0.0004 -0.9992 0.0099 -0.0001 -0.0152 -0.0139 0.0007 0.0005 ( 49.06%) 0.7004* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0019 -0.0005 0.0002 0.0213 0.0000 -0.0396 0.0002 -0.9987 0.0087 -0.0010 -0.0129 0.0155 -0.0001 -0.0014 48. (1.98318) BD ( 1) C 13- H 18 ( 62.23%) 0.7889* C 13 s( 29.43%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 0.5424 0.0132 0.0005 -0.7451 0.0134 -0.3868 0.0068 -0.0013 0.0002 0.0183 0.0002 -0.0001 0.0126 -0.0154 ( 37.77%) 0.6145* H 18 s(100.00%) 1.0000 0.0015 49. (1.98177) BD ( 1) C 14- C 15 ( 49.72%) 0.7051* C 14 s( 36.56%)p 1.73( 63.37%)d 0.00( 0.07%) 0.0000 0.6045 -0.0108 -0.0004 0.6917 0.0012 0.3923 0.0366 0.0004 -0.0015 0.0158 0.0003 -0.0001 0.0130 -0.0159 ( 50.28%) 0.7091* C 15 s( 36.74%)p 1.72( 63.20%)d 0.00( 0.06%) 0.0000 0.6060 -0.0124 0.0002 -0.6954 -0.0315 -0.3836 0.0172 0.0009 -0.0008 0.0179 0.0000 -0.0004 0.0078 -0.0155 50. (1.98278) BD ( 1) C 14- H 17 ( 62.19%) 0.7886* C 14 s( 28.97%)p 2.45( 70.96%)d 0.00( 0.08%) 0.0000 0.5381 0.0133 0.0011 -0.7183 0.0129 0.4385 -0.0084 -0.0317 0.0007 -0.0201 0.0019 -0.0013 0.0100 -0.0156 ( 37.81%) 0.6149* H 17 s(100.00%) 1.0000 0.0014 51. (1.97984) BD ( 1) C 15- H 16 ( 62.00%) 0.7874* C 15 s( 29.03%)p 2.44( 70.90%)d 0.00( 0.08%) 0.0000 0.5386 0.0127 0.0018 0.0057 -0.0099 0.8405 -0.0128 -0.0472 -0.0013 -0.0009 0.0003 -0.0030 -0.0223 -0.0156 ( 38.00%) 0.6164* H 16 s(100.00%) 1.0000 0.0020 52. (1.99677) BD ( 1) C 20- O 21 ( 34.23%) 0.5850* C 20 s( 31.64%)p 2.15( 68.19%)d 0.01( 0.17%) 0.0000 0.5588 -0.0645 0.0052 0.6784 0.0535 0.4596 0.0597 -0.0623 -0.0097 0.0343 -0.0040 -0.0050 0.0139 -0.0163 ( 65.77%) 0.8110* O 21 s( 40.77%)p 1.44( 58.91%)d 0.01( 0.32%) 0.0000 0.6382 -0.0191 -0.0008 -0.5982 0.0120 -0.4635 0.0047 0.1275 -0.0024 0.0479 -0.0095 -0.0090 0.0117 -0.0246 53. (1.97842) BD ( 2) C 20- O 21 ( 33.59%) 0.5796* C 20 s( 0.05%)p99.99( 99.73%)d 3.95( 0.21%) 0.0000 0.0230 -0.0038 0.0006 -0.1796 0.0121 0.1033 0.0002 -0.9766 0.0235 -0.0004 -0.0365 -0.0252 -0.0093 0.0095 ( 66.41%) 0.8149* O 21 s( 0.06%)p99.99( 99.67%)d 4.24( 0.26%) 0.0000 0.0249 -0.0013 0.0005 -0.2334 0.0020 0.0693 -0.0006 -0.9681 0.0130 0.0052 0.0374 0.0309 0.0114 -0.0109 54. (1.98667) BD ( 1) C 20- H 22 ( 58.91%) 0.7675* C 20 s( 31.34%)p 2.19( 68.56%)d 0.00( 0.10%) 0.0000 0.5590 0.0292 0.0010 -0.7070 0.0325 0.3878 0.0151 0.1845 -0.0012 -0.0204 -0.0105 0.0050 0.0183 -0.0116 ( 41.09%) 0.6410* H 22 s(100.00%) 1.0000 0.0094 ---------------- non-Lewis ---------------------------------------------------- 55. (0.02063) BD*( 1) C 1- C 2 ( 48.41%) 0.6957* C 1 s( 33.42%)p 1.99( 66.53%)d 0.00( 0.05%) 0.0000 -0.5781 0.0013 -0.0005 -0.6772 0.0105 0.4544 0.0109 0.0029 -0.0001 0.0158 0.0001 0.0000 -0.0055 0.0131 ( 51.59%) -0.7183* C 2 s( 34.05%)p 1.94( 65.89%)d 0.00( 0.07%) 0.0000 -0.5835 0.0031 0.0027 0.6780 0.0158 -0.4459 0.0117 -0.0040 -0.0002 0.0196 0.0002 0.0000 -0.0052 0.0163 56. (0.02982) BD*( 1) C 1- C 6 ( 49.78%) 0.7055* C 1 s( 32.52%)p 2.07( 67.43%)d 0.00( 0.05%) 0.0000 0.5702 0.0055 -0.0004 0.0623 0.0022 0.8187 -0.0086 -0.0111 -0.0002 0.0017 -0.0001 -0.0004 -0.0176 -0.0145 ( 50.22%) -0.7087* C 6 s( 31.88%)p 2.13( 68.06%)d 0.00( 0.05%) 0.0000 0.5646 0.0028 -0.0001 -0.0683 0.0029 -0.8221 0.0062 -0.0020 -0.0001 0.0032 -0.0002 -0.0005 -0.0178 -0.0146 57. (0.01771) BD*( 1) C 1- C 10 ( 49.06%) 0.7004* C 1 s( 33.97%)p 1.94( 65.98%)d 0.00( 0.05%) 0.0000 -0.5828 0.0051 0.0006 0.7326 -0.0052 0.3501 0.0167 -0.0145 -0.0003 -0.0139 0.0007 0.0003 -0.0114 0.0137 ( 50.94%) -0.7137* C 10 s( 35.83%)p 1.79( 64.10%)d 0.00( 0.06%) 0.0000 -0.5985 0.0081 0.0013 -0.7277 -0.0143 -0.3330 0.0154 0.0114 0.0000 -0.0171 0.0007 0.0005 -0.0104 0.0154 58. (0.35519) BD*( 2) C 1- C 10 ( 47.45%) 0.6888* C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0004 -0.0003 0.0000 -0.0133 0.0000 -0.0129 0.0002 -0.9997 -0.0060 0.0002 0.0136 0.0057 0.0001 -0.0005 ( 52.55%) -0.7249* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 -0.0002 0.0001 -0.0093 0.0001 -0.0143 0.0000 -0.9996 -0.0025 -0.0003 -0.0126 -0.0170 0.0000 0.0008 59. (0.01201) BD*( 1) C 2- C 3 ( 49.73%) 0.7052* C 2 s( 36.88%)p 1.71( 63.06%)d 0.00( 0.06%) 0.0000 0.6071 -0.0134 0.0002 0.7285 0.0300 0.3137 -0.0221 -0.0114 -0.0001 0.0165 -0.0006 -0.0003 0.0108 -0.0152 ( 50.27%) -0.7090* C 3 s( 36.33%)p 1.75( 63.60%)d 0.00( 0.07%) 0.0000 0.6027 -0.0109 -0.0001 -0.7120 -0.0034 -0.3571 -0.0375 0.0111 0.0003 0.0143 -0.0006 -0.0003 0.0148 -0.0162 60. (0.22388) BD*( 2) C 2- C 3 ( 49.97%) 0.7069* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0000 0.0000 -0.0118 0.0000 -0.0087 0.0000 -0.9996 0.0094 -0.0003 -0.0153 -0.0166 0.0000 0.0006 ( 50.03%) -0.7073* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 0.0000 0.0000 -0.0117 0.0002 -0.0081 0.0002 -0.9995 0.0149 0.0002 0.0228 0.0011 0.0002 -0.0005 61. (0.01294) BD*( 1) C 2- H 26 ( 38.07%) 0.6170* C 2 s( 29.00%)p 2.45( 70.93%)d 0.00( 0.07%) 0.0000 -0.5383 -0.0132 -0.0020 0.0878 -0.0104 0.8374 -0.0121 -0.0083 0.0003 -0.0052 0.0001 0.0005 0.0218 0.0155 ( 61.93%) -0.7870* H 26 s(100.00%) -1.0000 -0.0020 62. (0.01660) BD*( 1) C 3- C 4 ( 49.82%) 0.7058* C 3 s( 34.27%)p 1.92( 65.67%)d 0.00( 0.06%) 0.0000 -0.5854 0.0053 0.0007 -0.0912 -0.0343 -0.8044 -0.0115 0.0077 0.0005 -0.0013 0.0001 0.0004 0.0196 0.0158 ( 50.18%) -0.7084* C 4 s( 34.31%)p 1.91( 65.62%)d 0.00( 0.06%) 0.0000 -0.5857 0.0068 0.0004 0.0427 -0.0312 0.8081 0.0176 -0.0067 0.0002 -0.0044 0.0001 0.0004 0.0195 0.0155 63. (0.01226) BD*( 1) C 3- H 25 ( 37.83%) 0.6151* C 3 s( 29.33%)p 2.41( 70.60%)d 0.00( 0.07%) 0.0000 -0.5414 -0.0131 -0.0007 -0.6946 0.0124 0.4724 -0.0088 0.0044 -0.0001 0.0209 0.0003 -0.0001 -0.0079 0.0154 ( 62.17%) -0.7885* H 25 s(100.00%) -1.0000 -0.0015 64. (0.01315) BD*( 1) C 4- C 5 ( 49.97%) 0.7069* C 4 s( 36.65%)p 1.73( 63.28%)d 0.00( 0.07%) 0.0000 0.6053 -0.0089 -0.0009 -0.6393 0.0042 0.4721 0.0354 0.0066 -0.0005 -0.0183 -0.0003 0.0001 0.0089 -0.0157 ( 50.03%) -0.7073* C 5 s( 36.30%)p 1.75( 63.63%)d 0.00( 0.06%) 0.0000 0.6023 -0.0142 0.0006 0.6468 0.0357 -0.4654 0.0148 -0.0003 -0.0004 -0.0202 -0.0001 0.0000 0.0029 -0.0153 65. (0.21259) BD*( 2) C 4- C 5 ( 49.72%) 0.7051* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0011 0.0003 -0.0001 0.0142 -0.0002 0.0067 -0.0005 0.9995 -0.0156 -0.0001 -0.0216 0.0049 -0.0003 0.0004 ( 50.28%) -0.7091* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0027 0.0004 -0.0001 0.0105 0.0005 0.0104 -0.0006 0.9996 -0.0069 -0.0002 0.0105 -0.0212 0.0004 0.0003 66. (0.01194) BD*( 1) C 4- H 24 ( 37.82%) 0.6150* C 4 s( 28.96%)p 2.45( 70.96%)d 0.00( 0.08%) 0.0000 -0.5380 -0.0126 -0.0012 -0.7665 0.0140 -0.3488 0.0049 0.0126 -0.0002 -0.0170 0.0007 0.0003 -0.0148 0.0156 ( 62.18%) -0.7886* H 24 s(100.00%) -1.0000 -0.0015 67. (0.02058) BD*( 1) C 5- C 6 ( 51.87%) 0.7202* C 5 s( 33.32%)p 2.00( 66.61%)d 0.00( 0.07%) 0.0000 0.5772 -0.0051 -0.0022 -0.7567 -0.0126 -0.3050 0.0141 0.0127 -0.0003 0.0165 -0.0007 -0.0003 0.0132 -0.0163 ( 48.13%) -0.6938* C 6 s( 33.67%)p 1.97( 66.28%)d 0.00( 0.04%) 0.0000 0.5803 -0.0018 0.0003 0.7409 -0.0068 0.3370 0.0129 -0.0039 -0.0004 0.0118 -0.0002 0.0000 0.0117 -0.0125 68. (0.02105) BD*( 1) C 5- H 23 ( 35.92%) 0.5993* C 5 s( 30.32%)p 2.30( 69.61%)d 0.00( 0.07%) 0.0000 -0.5504 -0.0148 -0.0012 -0.0849 -0.0029 -0.8298 0.0156 0.0080 0.0005 -0.0042 0.0002 0.0008 0.0211 0.0153 ( 64.08%) -0.8005* H 23 s(100.00%) -1.0000 -0.0053 69. (0.02394) BD*( 1) C 6- C 7 ( 49.84%) 0.7060* C 6 s( 34.37%)p 1.91( 65.58%)d 0.00( 0.05%) 0.0000 -0.5862 0.0024 0.0008 0.6676 -0.0131 -0.4582 -0.0059 -0.0024 0.0007 0.0162 0.0006 -0.0003 -0.0079 0.0133 ( 50.16%) -0.7082* C 7 s( 35.00%)p 1.86( 64.95%)d 0.00( 0.05%) 0.0000 -0.5916 0.0031 0.0013 -0.6814 -0.0038 0.4297 -0.0084 0.0233 0.0005 0.0163 0.0001 -0.0008 -0.0060 0.0132 70. (0.44467) BD*( 2) C 6- C 7 ( 53.76%) 0.7332* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0020 -0.0006 0.0000 0.0043 -0.0007 -0.0015 0.0005 0.9998 0.0140 0.0006 -0.0126 0.0068 0.0002 0.0008 ( 46.24%) -0.6800* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0039 0.0008 -0.0002 0.0145 -0.0016 -0.0366 0.0011 0.9991 0.0045 0.0006 0.0076 -0.0072 0.0006 0.0008 71. (0.02192) BD*( 1) C 7- C 8 ( 50.48%) 0.7105* C 7 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.05%) 0.0000 0.5852 -0.0051 -0.0009 -0.7302 -0.0024 -0.3519 0.0076 -0.0001 -0.0009 0.0139 -0.0003 0.0001 0.0107 -0.0139 ( 49.52%) -0.7037* C 8 s( 34.68%)p 1.88( 65.27%)d 0.00( 0.05%) 0.0000 0.5889 -0.0009 -0.0008 0.7156 -0.0117 0.3748 0.0050 0.0061 -0.0006 0.0139 0.0005 0.0000 0.0112 -0.0134 72. (0.05595) BD*( 1) C 7- C 20 ( 47.00%) 0.6856* C 7 s( 30.70%)p 2.26( 69.25%)d 0.00( 0.05%) 0.0000 -0.5541 -0.0028 -0.0022 -0.0438 -0.0006 -0.8304 0.0023 -0.0320 -0.0008 -0.0012 -0.0008 -0.0026 0.0185 0.0117 ( 53.00%) -0.7280* C 20 s( 37.00%)p 1.70( 62.93%)d 0.00( 0.07%) 0.0000 -0.6082 -0.0081 0.0037 -0.0283 0.0048 0.7892 -0.0008 0.0745 -0.0020 0.0001 -0.0012 -0.0033 0.0239 0.0115 73. (0.03011) BD*( 1) C 8- C 9 ( 50.05%) 0.7074* C 8 s( 31.96%)p 2.13( 67.98%)d 0.00( 0.05%) 0.0000 -0.5653 -0.0029 0.0000 0.0342 0.0011 0.8236 -0.0064 -0.0183 -0.0009 -0.0018 0.0000 0.0004 0.0178 0.0147 ( 49.95%) -0.7068* C 9 s( 32.44%)p 2.08( 67.51%)d 0.00( 0.05%) 0.0000 -0.5695 -0.0045 0.0006 -0.0359 0.0028 -0.8208 0.0076 0.0074 -0.0003 -0.0025 0.0000 0.0007 0.0176 0.0146 74. (0.02115) BD*( 1) C 8- C 15 ( 48.61%) 0.6972* C 8 s( 33.28%)p 2.00( 66.67%)d 0.00( 0.05%) 0.0000 -0.5769 0.0033 -0.0001 0.6970 -0.0063 -0.4246 -0.0113 0.0209 0.0010 0.0147 -0.0014 0.0007 -0.0086 0.0129 ( 51.39%) -0.7169* C 15 s( 34.15%)p 1.93( 65.78%)d 0.00( 0.07%) 0.0000 -0.5844 0.0035 0.0025 -0.7169 -0.0116 0.3766 -0.0126 -0.0418 0.0013 0.0179 -0.0019 0.0011 -0.0099 0.0160 75. (0.46553) BD*( 2) C 8- C 15 ( 51.65%) 0.7187* C 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0018 -0.0007 0.0000 0.0183 -0.0012 -0.0217 0.0006 -0.9994 -0.0110 0.0012 0.0117 -0.0057 0.0001 0.0011 ( 48.35%) -0.6953* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0005 -0.0015 0.0002 0.0292 0.0001 -0.0558 0.0011 -0.9978 0.0021 -0.0008 -0.0048 0.0172 -0.0004 -0.0016 76. (0.01761) BD*( 1) C 9- C 10 ( 48.94%) 0.6996* C 9 s( 34.07%)p 1.93( 65.88%)d 0.00( 0.05%) 0.0000 -0.5837 0.0045 0.0005 -0.6849 0.0074 0.4351 0.0159 -0.0092 -0.0002 0.0161 -0.0002 0.0002 -0.0077 0.0137 ( 51.06%) -0.7146* C 10 s( 35.76%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 -0.5980 0.0084 0.0012 0.6831 0.0161 -0.4179 0.0133 -0.0004 -0.0004 0.0191 -0.0001 0.0003 -0.0062 0.0154 77. (0.02062) BD*( 1) C 9- C 12 ( 48.45%) 0.6961* C 9 s( 33.39%)p 1.99( 66.56%)d 0.00( 0.05%) 0.0000 -0.5779 0.0010 -0.0006 0.7273 -0.0094 0.3693 0.0124 -0.0022 -0.0005 -0.0140 0.0000 0.0000 -0.0092 0.0131 ( 51.55%) -0.7180* C 12 s( 34.07%)p 1.93( 65.86%)d 0.00( 0.07%) 0.0000 -0.5837 0.0028 0.0028 -0.7254 -0.0139 -0.3633 0.0137 -0.0022 -0.0006 -0.0178 0.0000 0.0002 -0.0096 0.0163 78. (0.49091) BD*( 2) C 9- C 12 ( 48.79%) 0.6985* C 9 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0025 0.0000 -0.0001 0.0044 -0.0002 -0.0109 0.0000 -0.9998 -0.0071 0.0003 0.0082 0.0075 -0.0003 -0.0001 ( 51.21%) -0.7156* C 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0003 -0.0002 0.0000 0.0098 -0.0003 -0.0139 0.0002 -0.9997 0.0019 0.0002 -0.0069 -0.0172 0.0004 0.0006 79. (0.01402) BD*( 1) C 10- H 11 ( 38.06%) 0.6169* C 10 s( 28.35%)p 2.52( 71.57%)d 0.00( 0.07%) 0.0000 -0.5323 -0.0127 -0.0023 0.0509 -0.0010 0.8443 -0.0116 -0.0127 -0.0001 -0.0028 0.0001 0.0007 0.0223 0.0155 ( 61.94%) -0.7870* H 11 s(100.00%) -1.0000 -0.0028 80. (0.01188) BD*( 1) C 12- C 13 ( 49.76%) 0.7054* C 12 s( 36.89%)p 1.71( 63.05%)d 0.00( 0.06%) 0.0000 0.6072 -0.0135 0.0002 -0.6868 -0.0323 0.3965 -0.0184 -0.0121 -0.0002 -0.0186 0.0008 -0.0006 0.0068 -0.0152 ( 50.24%) -0.7088* C 13 s( 36.38%)p 1.75( 63.56%)d 0.00( 0.07%) 0.0000 0.6030 -0.0108 -0.0001 0.6653 -0.0011 -0.4369 -0.0379 0.0247 0.0009 -0.0172 0.0010 -0.0007 0.0112 -0.0162 81. (0.01287) BD*( 1) C 12- H 19 ( 38.00%) 0.6164* C 12 s( 28.96%)p 2.45( 70.96%)d 0.00( 0.07%) 0.0000 -0.5380 -0.0131 -0.0020 0.0108 0.0086 0.8421 -0.0134 -0.0118 0.0002 -0.0001 -0.0001 0.0009 0.0224 0.0156 ( 62.00%) -0.7874* H 19 s(100.00%) -1.0000 -0.0020 82. (0.01627) BD*( 1) C 13- C 14 ( 50.01%) 0.7072* C 13 s( 34.12%)p 1.93( 65.82%)d 0.00( 0.06%) 0.0000 -0.5841 0.0055 0.0006 -0.0042 0.0327 -0.8102 -0.0158 0.0216 0.0011 -0.0034 0.0000 0.0015 0.0193 0.0158 ( 49.99%) -0.7070* C 14 s( 34.41%)p 1.90( 65.53%)d 0.00( 0.06%) 0.0000 -0.5865 0.0058 0.0009 0.0548 0.0332 0.8062 0.0129 -0.0319 0.0004 -0.0002 -0.0002 0.0017 0.0196 0.0155 83. (0.45779) BD*( 2) C 13- C 14 ( 49.06%) 0.7004* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0016 0.0003 0.0000 -0.0174 0.0006 0.0279 -0.0004 0.9992 -0.0099 0.0001 0.0152 0.0139 -0.0007 -0.0005 ( 50.94%) -0.7138* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0019 0.0005 -0.0002 -0.0213 0.0000 0.0396 -0.0002 0.9987 -0.0087 0.0010 0.0129 -0.0155 0.0001 0.0014 84. (0.01212) BD*( 1) C 13- H 18 ( 37.77%) 0.6145* C 13 s( 29.43%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 -0.5424 -0.0132 -0.0005 0.7451 -0.0134 0.3868 -0.0068 0.0013 -0.0002 -0.0183 -0.0002 0.0001 -0.0126 0.0154 ( 62.23%) -0.7889* H 18 s(100.00%) -1.0000 -0.0015 85. (0.01257) BD*( 1) C 14- C 15 ( 50.28%) 0.7091* C 14 s( 36.56%)p 1.73( 63.37%)d 0.00( 0.07%) 0.0000 0.6045 -0.0108 -0.0004 0.6917 0.0012 0.3923 0.0366 0.0004 -0.0015 0.0158 0.0003 -0.0001 0.0130 -0.0159 ( 49.72%) -0.7051* C 15 s( 36.74%)p 1.72( 63.20%)d 0.00( 0.06%) 0.0000 0.6060 -0.0124 0.0002 -0.6954 -0.0315 -0.3836 0.0172 0.0009 -0.0008 0.0179 0.0000 -0.0004 0.0078 -0.0155 86. (0.01159) BD*( 1) C 14- H 17 ( 37.81%) 0.6149* C 14 s( 28.97%)p 2.45( 70.96%)d 0.00( 0.08%) 0.0000 -0.5381 -0.0133 -0.0011 0.7183 -0.0129 -0.4385 0.0084 0.0317 -0.0007 0.0201 -0.0019 0.0013 -0.0100 0.0156 ( 62.19%) -0.7886* H 17 s(100.00%) -1.0000 -0.0014 87. (0.01433) BD*( 1) C 15- H 16 ( 38.00%) 0.6164* C 15 s( 29.03%)p 2.44( 70.90%)d 0.00( 0.08%) 0.0000 -0.5386 -0.0127 -0.0018 -0.0057 0.0099 -0.8405 0.0128 0.0472 0.0013 0.0009 -0.0003 0.0030 0.0223 0.0156 ( 62.00%) -0.7874* H 16 s(100.00%) -1.0000 -0.0020 88. (0.00372) BD*( 1) C 20- O 21 ( 65.77%) 0.8110* C 20 s( 31.64%)p 2.15( 68.19%)d 0.01( 0.17%) 0.0000 0.5588 -0.0645 0.0052 0.6784 0.0535 0.4596 0.0597 -0.0623 -0.0097 0.0343 -0.0040 -0.0050 0.0139 -0.0163 ( 34.23%) -0.5850* O 21 s( 40.77%)p 1.44( 58.91%)d 0.01( 0.32%) 0.0000 0.6382 -0.0191 -0.0008 -0.5982 0.0120 -0.4635 0.0047 0.1275 -0.0024 0.0479 -0.0095 -0.0090 0.0117 -0.0246 89. (0.14243) BD*( 2) C 20- O 21 ( 66.41%) 0.8149* C 20 s( 0.05%)p99.99( 99.73%)d 3.95( 0.21%) 0.0000 0.0230 -0.0038 0.0006 -0.1796 0.0121 0.1033 0.0002 -0.9766 0.0235 -0.0004 -0.0365 -0.0252 -0.0093 0.0095 ( 33.59%) -0.5796* O 21 s( 0.06%)p99.99( 99.67%)d 4.24( 0.26%) 0.0000 0.0249 -0.0013 0.0005 -0.2334 0.0020 0.0693 -0.0006 -0.9681 0.0130 0.0052 0.0374 0.0309 0.0114 -0.0109 90. (0.05677) BD*( 1) C 20- H 22 ( 41.09%) 0.6410* C 20 s( 31.34%)p 2.19( 68.56%)d 0.00( 0.10%) 0.0000 -0.5590 -0.0292 -0.0010 0.7070 -0.0325 -0.3878 -0.0151 -0.1845 0.0012 0.0204 0.0105 -0.0050 -0.0183 0.0116 ( 58.91%) -0.7675* H 22 s(100.00%) -1.0000 -0.0094 91. (0.00488) RY ( 1) C 1 s( 0.66%)p99.99( 94.29%)d 7.61( 5.05%) 0.0000 -0.0149 0.0797 -0.0080 -0.0087 -0.7040 0.0019 -0.6684 -0.0002 0.0213 -0.1278 0.0010 -0.0020 -0.1844 0.0130 92. (0.00445) RY ( 2) C 1 s( 0.15%)p99.99( 93.69%)d40.59( 6.16%) 0.0000 -0.0133 0.0352 -0.0102 0.0137 0.6669 -0.0043 -0.7014 -0.0003 0.0034 0.2099 -0.0014 -0.0045 -0.1319 0.0085 93. (0.00069) RY ( 3) C 1 s( 0.07%)p14.48( 1.05%)d99.99( 98.88%) 0.0000 0.0001 0.0269 0.0012 -0.0001 0.0006 -0.0003 0.0022 -0.0127 -0.1018 -0.0093 -0.9933 0.0380 -0.0084 0.0221 94. (0.00050) RY ( 4) C 1 s( 0.19%)p46.09( 8.94%)d99.99( 90.86%) 0.0000 0.0001 0.0439 0.0039 -0.0001 -0.0032 -0.0005 0.0021 -0.0037 -0.2990 -0.0043 -0.0042 -0.9531 0.0029 0.0161 95. (0.00034) RY ( 5) C 1 s( 0.05%)p99.99( 89.86%)d99.99( 10.09%) 0.0000 0.0000 0.0227 -0.0043 -0.0002 -0.0124 -0.0006 -0.0118 0.0089 -0.9477 0.0076 0.1090 0.2977 -0.0174 -0.0027 96. (0.00029) RY ( 6) C 1 s( 89.03%)p 0.03( 2.42%)d 0.10( 8.55%) 0.0000 0.0046 0.9380 0.1021 -0.0058 0.0595 -0.0128 0.1381 0.0002 0.0372 -0.0569 0.0271 0.0320 -0.2807 0.0420 97. (0.00014) RY ( 7) C 1 s( 44.63%)p 0.04( 1.87%)d 1.20( 53.50%) 0.0000 -0.0001 -0.2907 0.6015 -0.0028 0.0047 -0.0137 0.1358 0.0002 -0.0024 0.0695 -0.0044 -0.0144 -0.7185 -0.1174 98. (0.00004) RY ( 8) C 1 s( 62.02%)p 0.03( 1.97%)d 0.58( 36.01%) 99. (0.00003) RY ( 9) C 1 s( 0.66%)p 9.05( 5.95%)d99.99( 93.39%) 100. (0.00000) RY (10) C 1 s( 2.63%)p 0.01( 0.03%)d37.05( 97.34%) 101. (0.00467) RY ( 1) C 2 s( 0.21%)p99.99( 92.86%)d33.44( 6.93%) 0.0000 0.0086 0.0434 -0.0106 0.0020 0.2314 0.0296 0.9349 -0.0003 -0.0107 0.0518 0.0027 -0.0031 -0.2577 -0.0128 102. (0.00233) RY ( 2) C 2 s( 0.86%)p99.99( 96.37%)d 3.22( 2.77%) 0.0000 -0.0161 0.0818 -0.0405 -0.0276 0.9547 0.0005 -0.2266 0.0002 -0.0112 -0.1647 0.0039 0.0017 0.0164 0.0177 103. (0.00073) RY ( 3) C 2 s( 0.00%)p 1.00( 43.47%)d 1.30( 56.53%) 0.0000 0.0000 0.0006 0.0019 0.0001 0.0106 0.0002 0.0048 0.0150 0.6591 -0.0062 -0.7376 0.1443 -0.0116 0.0129 104. (0.00041) RY ( 4) C 2 s( 0.00%)p 1.00( 50.27%)d 0.99( 49.73%) 0.0000 0.0001 0.0049 0.0014 -0.0002 0.0082 0.0000 0.0055 -0.0071 0.7089 0.0109 0.6736 0.2078 0.0063 -0.0157 105. (0.00021) RY ( 5) C 2 s( 91.59%)p 0.02( 1.86%)d 0.07( 6.56%) 0.0000 0.0061 0.9466 -0.1403 0.0188 -0.1317 0.0143 -0.0259 -0.0003 -0.0012 -0.2290 0.0021 0.0016 -0.0941 0.0655 106. (0.00008) RY ( 6) C 2 s( 10.63%)p 0.20( 2.12%)d 8.21( 87.25%) 107. (0.00004) RY ( 7) C 2 s( 88.90%)p 0.01( 0.76%)d 0.12( 10.34%) 108. (0.00001) RY ( 8) C 2 s( 0.00%)p 1.00( 6.31%)d14.85( 93.69%) 109. (0.00000) RY ( 9) C 2 s( 6.05%)p 0.88( 5.33%)d14.65( 88.62%) 110. (0.00000) RY (10) C 2 s( 1.85%)p 0.44( 0.82%)d52.69( 97.33%) 111. (0.00456) RY ( 1) C 3 s( 0.05%)p99.99( 92.41%)d99.99( 7.54%) 0.0000 0.0138 -0.0109 0.0119 -0.0271 -0.7737 0.0203 0.5695 0.0002 0.0048 -0.2535 0.0005 0.0035 0.1032 -0.0222 112. (0.00237) RY ( 2) C 3 s( 0.43%)p99.99( 98.66%)d 2.10( 0.91%) 0.0000 0.0024 0.0657 0.0021 -0.0250 0.5884 -0.0328 0.7991 0.0006 -0.0136 0.0323 -0.0015 0.0001 0.0895 0.0057 113. (0.00069) RY ( 3) C 3 s( 0.00%)p 1.00( 38.38%)d 1.61( 61.62%) 0.0000 0.0000 0.0018 -0.0011 0.0001 0.0077 0.0001 0.0052 0.0165 0.6192 0.0104 0.2824 0.7322 -0.0035 -0.0160 114. (0.00041) RY ( 4) C 3 s( 0.00%)p 1.00( 54.82%)d 0.82( 45.17%) 0.0000 0.0000 0.0057 -0.0014 0.0000 -0.0095 0.0001 -0.0058 0.0013 -0.7403 0.0111 0.5202 0.4251 0.0033 -0.0160 115. (0.00016) RY ( 5) C 3 s( 64.46%)p 0.00( 0.06%)d 0.55( 35.48%) 0.0000 0.0037 0.7949 -0.1128 -0.0230 -0.0002 -0.0069 0.0043 0.0003 0.0022 -0.2498 0.0085 -0.0053 -0.5392 0.0402 116. (0.00009) RY ( 6) C 3 s( 34.56%)p 0.04( 1.36%)d 1.85( 64.09%) 117. (0.00004) RY ( 7) C 3 s( 97.16%)p 0.00( 0.04%)d 0.03( 2.80%) 118. (0.00000) RY ( 8) C 3 s( 0.57%)p13.33( 7.55%)d99.99( 91.89%) 119. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 6.86%)d13.57( 93.13%) 120. (0.00000) RY (10) C 3 s( 2.84%)p 0.02( 0.04%)d34.15( 97.11%) 121. (0.00472) RY ( 1) C 4 s( 0.15%)p99.99( 92.69%)d47.80( 7.16%) 0.0000 -0.0137 0.0342 -0.0117 0.0282 0.8870 0.0172 0.3726 -0.0004 -0.0156 -0.1977 0.0046 0.0008 -0.1782 0.0260 122. (0.00227) RY ( 2) C 4 s( 0.90%)p99.99( 98.13%)d 1.07( 0.96%) 0.0000 0.0029 0.0950 0.0002 -0.0185 0.3851 0.0345 -0.9118 -0.0002 0.0065 -0.0495 -0.0014 0.0025 0.0845 0.0072 123. (0.00074) RY ( 3) C 4 s( 0.02%)p99.99( 32.82%)d99.99( 67.17%) 0.0000 0.0000 0.0121 -0.0039 -0.0004 -0.0075 -0.0003 -0.0044 -0.0170 -0.5725 0.0073 -0.1953 0.7959 -0.0045 -0.0068 124. (0.00031) RY ( 4) C 4 s( 0.03%)p99.99( 58.29%)d99.99( 41.68%) 0.0000 0.0000 0.0154 -0.0077 -0.0002 -0.0094 -0.0003 -0.0080 0.0006 -0.7634 -0.0017 0.4796 -0.4318 0.0184 -0.0035 125. (0.00018) RY ( 5) C 4 s( 97.57%)p 0.01( 0.98%)d 0.01( 1.46%) 0.0000 0.0040 0.9630 -0.2196 -0.0155 -0.0459 -0.0104 0.0834 0.0001 0.0184 0.0761 -0.0108 -0.0049 0.0650 0.0664 126. (0.00014) RY ( 6) C 4 s( 2.47%)p 0.41( 1.00%)d39.15( 96.53%) 0.0000 0.0016 0.0520 0.1482 -0.0123 0.0082 0.0263 -0.0951 -0.0001 -0.0068 0.5748 0.0092 -0.0131 -0.7965 -0.0159 127. (0.00004) RY ( 7) C 4 s( 93.05%)p 0.00( 0.25%)d 0.07( 6.70%) 128. (0.00001) RY ( 8) C 4 s( 1.85%)p 3.62( 6.72%)d49.31( 91.43%) 129. (0.00000) RY ( 9) C 4 s( 0.01%)p 1.00( 8.90%)d10.24( 91.09%) 130. (0.00000) RY (10) C 4 s( 4.02%)p 0.10( 0.42%)d23.76( 95.56%) 131. (0.00467) RY ( 1) C 5 s( 0.09%)p99.99( 94.30%)d63.45( 5.61%) 0.0000 0.0062 0.0290 0.0024 -0.0062 0.0734 -0.0288 -0.9679 -0.0002 0.0050 0.0293 0.0041 -0.0045 -0.2344 -0.0160 132. (0.00321) RY ( 2) C 5 s( 0.18%)p99.99( 98.43%)d 7.91( 1.39%) 0.0000 -0.0156 0.0372 -0.0112 -0.0299 0.9902 0.0127 0.0526 -0.0006 -0.0074 0.0563 0.0073 -0.0036 0.1030 0.0063 133. (0.00075) RY ( 3) C 5 s( 0.01%)p 1.00( 64.76%)d 0.54( 35.23%) 0.0000 0.0004 0.0092 0.0019 0.0001 0.0102 0.0001 0.0046 0.0103 0.8046 0.0016 -0.5893 -0.0687 -0.0073 0.0155 134. (0.00037) RY ( 4) C 5 s( 0.01%)p 1.00( 30.07%)d 2.33( 69.92%) 0.0000 0.0004 0.0035 0.0083 -0.0010 -0.0022 0.0002 0.0041 -0.0107 0.5482 -0.0326 0.7821 -0.2936 0.0110 -0.0139 135. (0.00018) RY ( 5) C 5 s( 98.06%)p 0.00( 0.36%)d 0.02( 1.57%) 0.0000 0.0053 0.9796 -0.1452 0.0082 -0.0435 -0.0208 0.0347 -0.0003 -0.0060 0.1048 0.0081 0.0030 -0.0261 0.0631 136. (0.00013) RY ( 6) C 5 s( 1.13%)p 0.45( 0.51%)d87.34( 98.36%) 0.0000 -0.0020 0.1016 -0.0306 -0.0276 0.0638 0.0037 0.0088 0.0006 -0.0141 -0.9830 -0.0211 0.0229 -0.1261 -0.0229 137. (0.00005) RY ( 7) C 5 s( 96.28%)p 0.00( 0.06%)d 0.04( 3.66%) 138. (0.00003) RY ( 8) C 5 s( 0.62%)p10.44( 6.47%)d99.99( 92.91%) 139. (0.00001) RY ( 9) C 5 s( 0.01%)p99.99( 5.20%)d99.99( 94.79%) 140. (0.00000) RY (10) C 5 s( 3.68%)p 0.01( 0.02%)d26.15( 96.30%) 141. (0.00558) RY ( 1) C 6 s( 0.46%)p99.99( 95.00%)d 9.96( 4.55%) 0.0000 -0.0142 0.0653 -0.0099 -0.0022 0.1523 0.0030 0.9627 -0.0005 0.0064 0.0181 -0.0067 0.0039 -0.2122 0.0087 142. (0.00438) RY ( 2) C 6 s( 0.13%)p99.99( 93.28%)d52.51( 6.60%) 0.0000 0.0033 0.0351 0.0038 -0.0190 -0.9549 0.0028 0.1430 -0.0007 -0.0109 0.2567 -0.0086 -0.0002 -0.0042 -0.0003 143. (0.00085) RY ( 3) C 6 s( 0.42%)p25.31( 10.65%)d99.99( 88.93%) 0.0000 -0.0003 0.0648 -0.0036 -0.0001 -0.0025 0.0006 0.0040 0.0176 -0.3258 -0.0036 0.9226 -0.1932 -0.0077 -0.0285 144. (0.00050) RY ( 4) C 6 s( 0.06%)p99.99( 17.62%)d99.99( 82.32%) 0.0000 0.0003 0.0249 0.0029 -0.0001 -0.0074 0.0007 -0.0007 -0.0003 0.4197 -0.0149 -0.0433 -0.9061 -0.0046 0.0041 145. (0.00026) RY ( 5) C 6 s( 0.37%)p99.99( 71.21%)d76.97( 28.42%) 0.0000 -0.0004 0.0550 -0.0258 0.0002 0.0151 -0.0011 0.0082 0.0096 -0.8436 -0.0033 -0.3786 -0.3714 0.0467 0.0274 146. (0.00023) RY ( 6) C 6 s( 97.59%)p 0.01( 1.10%)d 0.01( 1.31%) 0.0000 0.0038 0.9876 0.0234 0.0001 0.0359 0.0048 -0.0808 -0.0010 0.0562 0.0440 -0.0351 0.0545 -0.0271 0.0787 147. (0.00009) RY ( 7) C 6 s( 46.96%)p 0.05( 2.43%)d 1.08( 50.61%) 148. (0.00004) RY ( 8) C 6 s( 31.66%)p 0.11( 3.34%)d 2.05( 65.00%) 149. (0.00003) RY ( 9) C 6 s( 17.44%)p 0.31( 5.46%)d 4.42( 77.10%) 150. (0.00000) RY (10) C 6 s( 4.99%)p 0.00( 0.02%)d19.03( 94.99%) 151. (0.00526) RY ( 1) C 7 s( 0.46%)p99.99( 95.22%)d 9.36( 4.32%) 0.0000 -0.0073 0.0674 0.0038 0.0003 0.4385 0.0110 0.8662 0.0003 -0.0974 0.0714 -0.0019 -0.0139 0.1946 -0.0018 152. (0.00401) RY ( 2) C 7 s( 0.67%)p99.99( 93.61%)d 8.47( 5.72%) 0.0000 0.0025 0.0809 -0.0139 -0.0006 0.8616 -0.0075 -0.4332 0.0017 -0.0772 0.1865 0.0113 -0.0101 -0.1479 -0.0174 153. (0.00089) RY ( 3) C 7 s( 0.29%)p99.99( 91.55%)d28.10( 8.16%) 0.0000 0.0001 0.0533 -0.0082 -0.0003 -0.1085 -0.0011 -0.0354 0.0066 -0.9499 -0.0390 -0.2674 0.0533 -0.0761 0.0023 154. (0.00066) RY ( 4) C 7 s( 5.93%)p 1.00( 5.95%)d14.85( 88.12%) 0.0000 0.0006 0.2431 -0.0145 -0.0021 -0.0552 -0.0029 0.0074 -0.0070 -0.2373 -0.0635 0.9273 -0.0995 -0.0860 -0.0045 155. (0.00054) RY ( 5) C 7 s( 82.36%)p 0.03( 2.42%)d 0.18( 15.23%) 0.0000 0.0028 0.9071 -0.0272 -0.0073 -0.0377 -0.0083 0.0297 0.0004 0.1474 -0.2357 -0.2363 0.0140 -0.2014 0.0102 156. (0.00025) RY ( 6) C 7 s( 0.28%)p 0.18( 0.05%)d99.99( 99.67%) 0.0000 -0.0002 0.0518 0.0107 0.0021 -0.0094 -0.0017 -0.0025 0.0058 0.0193 0.1179 0.1097 0.9816 0.0525 0.0662 157. (0.00010) RY ( 7) C 7 s( 83.08%)p 0.01( 1.03%)d 0.19( 15.89%) 158. (0.00006) RY ( 8) C 7 s( 13.42%)p 0.39( 5.25%)d 6.06( 81.33%) 159. (0.00002) RY ( 9) C 7 s( 9.94%)p 0.49( 4.89%)d 8.57( 85.17%) 160. (0.00000) RY (10) C 7 s( 3.62%)p 0.04( 0.14%)d26.59( 96.24%) 161. (0.00489) RY ( 1) C 8 s( 0.27%)p99.99( 94.49%)d19.72( 5.24%) 0.0000 -0.0125 0.0500 -0.0003 0.0025 -0.0971 0.0039 0.9670 0.0006 0.0200 0.0551 0.0057 -0.0064 -0.2219 0.0092 162. (0.00414) RY ( 2) C 8 s( 0.12%)p99.99( 93.20%)d53.82( 6.67%) 0.0000 0.0028 0.0351 0.0017 0.0178 0.9602 0.0018 0.0922 -0.0007 -0.0351 -0.2473 0.0039 -0.0018 -0.0746 0.0013 163. (0.00085) RY ( 3) C 8 s( 0.07%)p52.44( 3.56%)d99.99( 96.37%) 0.0000 -0.0001 0.0233 -0.0117 -0.0001 -0.0054 -0.0017 0.0055 0.0137 -0.1881 0.0129 0.9790 -0.0148 0.0456 0.0521 164. (0.00055) RY ( 4) C 8 s( 0.27%)p99.46( 27.05%)d99.99( 72.68%) 0.0000 -0.0005 0.0506 -0.0126 -0.0005 -0.0225 -0.0005 0.0133 -0.0002 -0.5194 -0.0100 -0.0869 0.8475 0.0019 -0.0300 165. (0.00030) RY ( 5) C 8 s( 0.18%)p99.99( 68.86%)d99.99( 30.96%) 0.0000 -0.0002 0.0357 -0.0230 -0.0010 -0.0222 -0.0005 0.0063 0.0102 -0.8294 0.0422 -0.1700 -0.5277 -0.0076 0.0187 166. (0.00021) RY ( 6) C 8 s( 98.38%)p 0.01( 0.75%)d 0.01( 0.87%) 0.0000 0.0035 0.9918 0.0038 -0.0025 -0.0233 0.0040 -0.0563 -0.0014 0.0616 0.0201 -0.0168 -0.0195 0.0025 0.0874 167. (0.00009) RY ( 7) C 8 s( 58.21%)p 0.04( 2.24%)d 0.68( 39.55%) 168. (0.00004) RY ( 8) C 8 s( 25.93%)p 0.15( 4.00%)d 2.70( 70.07%) 169. (0.00003) RY ( 9) C 8 s( 12.58%)p 0.47( 5.93%)d 6.48( 81.49%) 170. (0.00000) RY (10) C 8 s( 4.07%)p 0.00( 0.01%)d23.57( 95.92%) 171. (0.00500) RY ( 1) C 9 s( 0.63%)p99.99( 94.41%)d 7.85( 4.96%) 0.0000 -0.0132 0.0780 -0.0082 0.0109 0.7084 0.0015 -0.6640 -0.0004 0.0366 0.1850 -0.0070 0.0011 -0.1232 0.0116 172. (0.00442) RY ( 2) C 9 s( 0.16%)p99.99( 93.68%)d38.11( 6.16%) 0.0000 -0.0147 0.0355 -0.0117 -0.0129 -0.6620 -0.0018 -0.7060 0.0001 0.0028 -0.1483 0.0058 -0.0020 -0.1987 0.0093 173. (0.00079) RY ( 3) C 9 s( 0.08%)p91.59( 7.42%)d99.99( 92.50%) 0.0000 0.0001 0.0282 0.0035 0.0002 0.0114 -0.0001 -0.0036 0.0107 -0.2719 0.0147 0.9540 0.1210 -0.0085 0.0023 174. (0.00054) RY ( 4) C 9 s( 0.02%)p99.99( 36.41%)d99.99( 63.57%) 0.0000 0.0001 0.0146 -0.0036 0.0003 -0.0189 -0.0001 0.0191 0.0022 0.6028 0.0091 0.0708 0.7939 -0.0076 -0.0152 175. (0.00031) RY ( 5) C 9 s( 1.16%)p47.72( 55.42%)d37.39( 43.42%) 0.0000 0.0002 0.1074 0.0085 0.0007 -0.0259 -0.0018 0.0355 -0.0074 0.7431 0.0340 0.2836 -0.5933 -0.0216 0.0080 176. (0.00029) RY ( 6) C 9 s( 88.17%)p 0.03( 2.92%)d 0.10( 8.91%) 0.0000 0.0045 0.9326 0.1090 0.0036 -0.0428 -0.0124 0.1370 0.0008 -0.0917 0.1044 -0.0637 0.0514 -0.2642 0.0413 177. (0.00014) RY ( 7) C 9 s( 43.74%)p 0.04( 1.95%)d 1.24( 54.30%) 0.0000 -0.0001 -0.2982 0.5903 0.0009 0.0191 -0.0144 0.1377 0.0003 0.0012 0.0998 0.0004 -0.0060 -0.7208 -0.1164 178. (0.00004) RY ( 8) C 9 s( 61.79%)p 0.04( 2.22%)d 0.58( 35.99%) 179. (0.00003) RY ( 9) C 9 s( 1.54%)p 3.63( 5.61%)d60.10( 92.85%) 180. (0.00000) RY (10) C 9 s( 2.78%)p 0.01( 0.03%)d34.91( 97.19%) 181. (0.00485) RY ( 1) C 10 s( 0.88%)p99.99( 92.35%)d 7.69( 6.77%) 0.0000 0.0101 0.0897 -0.0253 0.0017 0.0588 0.0279 0.9588 -0.0004 -0.0051 0.0314 0.0011 -0.0049 -0.2580 -0.0084 182. (0.00238) RY ( 2) C 10 s( 0.00%)p 1.00( 95.83%)d 0.04( 4.17%) 0.0000 0.0002 0.0049 -0.0005 0.0158 -0.9770 -0.0011 0.0589 -0.0004 0.0091 0.2027 0.0068 -0.0011 0.0225 0.0003 183. (0.00077) RY ( 3) C 10 s( 0.04%)p99.99( 6.04%)d99.99( 93.92%) 0.0000 0.0001 0.0194 -0.0059 0.0000 -0.0110 0.0004 -0.0028 0.0125 -0.2452 -0.0086 -0.9687 0.0209 -0.0064 0.0122 184. (0.00059) RY ( 4) C 10 s( 0.06%)p99.99( 91.88%)d99.99( 8.06%) 0.0000 0.0002 0.0226 -0.0101 -0.0001 -0.0066 0.0004 -0.0090 0.0020 -0.9585 0.0044 0.2400 -0.1514 -0.0026 0.0015 185. (0.00024) RY ( 5) C 10 s( 97.85%)p 0.01( 1.40%)d 0.01( 0.76%) 0.0000 0.0031 0.9610 -0.2344 0.0005 -0.0008 0.0148 -0.1130 -0.0005 0.0313 0.0103 0.0139 -0.0081 -0.0621 0.0579 186. (0.00007) RY ( 6) C 10 s( 89.06%)p 0.01( 0.45%)d 0.12( 10.48%) 187. (0.00004) RY ( 7) C 10 s( 0.00%)p 1.00( 4.22%)d22.70( 95.78%) 188. (0.00002) RY ( 8) C 10 s( 0.02%)p99.99( 2.04%)d99.99( 97.94%) 189. (0.00001) RY ( 9) C 10 s( 11.10%)p 0.36( 3.96%)d 7.65( 84.94%) 190. (0.00000) RY (10) C 10 s( 1.04%)p 1.95( 2.02%)d93.52( 96.95%) 191. (0.00132) RY ( 1) H 11 s(100.00%) -0.0028 1.0000 192. (0.00469) RY ( 1) C 12 s( 0.15%)p99.99( 92.92%)d47.51( 6.93%) 0.0000 0.0089 0.0362 -0.0085 0.0011 -0.1066 0.0298 0.9575 -0.0002 -0.0113 0.0087 -0.0017 -0.0058 -0.2628 -0.0133 193. (0.00232) RY ( 2) C 12 s( 0.85%)p99.99( 96.39%)d 3.23( 2.76%) 0.0000 -0.0160 0.0812 -0.0409 0.0271 -0.9762 -0.0026 -0.0991 0.0005 0.0165 0.1572 0.0066 0.0062 0.0498 0.0181 194. (0.00093) RY ( 3) C 12 s( 0.00%)p 1.00( 37.47%)d 1.67( 62.53%) 0.0000 -0.0003 0.0047 -0.0010 0.0008 -0.0169 0.0002 -0.0088 0.0050 -0.6118 -0.0160 -0.7893 -0.0420 0.0079 -0.0131 195. (0.00038) RY ( 4) C 12 s( 0.16%)p99.99( 56.53%)d99.99( 43.30%) 0.0000 0.0002 0.0386 -0.0120 -0.0016 0.0128 0.0007 0.0089 0.0008 0.7517 0.0008 -0.5970 0.2756 -0.0004 -0.0248 196. (0.00021) RY ( 5) C 12 s( 90.45%)p 0.02( 1.93%)d 0.08( 7.61%) 0.0000 0.0062 0.9402 -0.1431 -0.0177 0.1284 0.0165 -0.0358 -0.0006 -0.0313 0.2632 0.0212 -0.0062 -0.0401 0.0691 197. (0.00008) RY ( 6) C 12 s( 11.73%)p 0.17( 2.02%)d 7.36( 86.25%) 198. (0.00004) RY ( 7) C 12 s( 88.98%)p 0.01( 0.74%)d 0.12( 10.28%) 199. (0.00001) RY ( 8) C 12 s( 0.00%)p 1.00( 5.95%)d15.81( 94.05%) 200. (0.00000) RY ( 9) C 12 s( 5.58%)p 0.99( 5.52%)d15.94( 88.90%) 201. (0.00000) RY (10) C 12 s( 2.17%)p 0.32( 0.69%)d44.78( 97.14%) 202. (0.00456) RY ( 1) C 13 s( 0.05%)p99.99( 92.48%)d99.99( 7.47%) 0.0000 0.0138 -0.0126 0.0121 0.0291 0.8381 0.0170 0.4704 -0.0001 0.0094 0.2211 -0.0045 0.0080 0.1589 -0.0227 203. (0.00236) RY ( 2) C 13 s( 0.57%)p99.99( 98.51%)d 1.64( 0.93%) 0.0000 0.0028 0.0751 0.0008 0.0211 -0.4854 -0.0358 0.8637 0.0016 -0.0427 -0.0493 0.0061 -0.0079 0.0817 0.0074 204. (0.00089) RY ( 3) C 13 s( 0.00%)p 1.00( 45.43%)d 1.20( 54.57%) 0.0000 0.0000 0.0031 0.0017 0.0002 -0.0228 -0.0005 0.0292 -0.0007 0.6730 -0.0221 -0.1701 0.7170 -0.0222 -0.0402 205. (0.00038) RY ( 4) C 13 s( 0.00%)p 1.00( 48.05%)d 1.08( 51.95%) 0.0000 0.0001 0.0017 0.0036 0.0000 0.0155 0.0000 -0.0179 -0.0070 -0.6928 -0.0218 -0.4818 0.5341 -0.0042 -0.0390 206. (0.00014) RY ( 5) C 13 s( 59.00%)p 0.00( 0.06%)d 0.69( 40.93%) 0.0000 0.0036 0.7638 -0.0817 0.0219 0.0042 -0.0106 0.0048 0.0004 -0.0016 0.3874 -0.0208 -0.0084 -0.5075 0.0339 207. (0.00009) RY ( 6) C 13 s( 39.99%)p 0.04( 1.50%)d 1.46( 58.52%) 208. (0.00004) RY ( 7) C 13 s( 96.59%)p 0.00( 0.05%)d 0.03( 3.36%) 209. (0.00000) RY ( 8) C 13 s( 0.66%)p11.38( 7.46%)d99.99( 91.88%) 210. (0.00000) RY ( 9) C 13 s( 0.01%)p99.99( 6.53%)d99.99( 93.46%) 211. (0.00000) RY (10) C 13 s( 3.20%)p 0.03( 0.11%)d30.19( 96.69%) 212. (0.00481) RY ( 1) C 14 s( 0.08%)p99.99( 93.00%)d88.86( 6.92%) 0.0000 -0.0137 0.0216 -0.0111 -0.0273 -0.8104 0.0195 0.5198 -0.0017 -0.0435 0.2296 -0.0121 0.0024 -0.1259 0.0217 213. (0.00236) RY ( 2) C 14 s( 1.46%)p66.92( 97.58%)d 0.66( 0.97%) 0.0000 0.0026 0.1205 -0.0079 0.0238 -0.5317 0.0322 -0.8305 -0.0007 0.0417 0.0460 -0.0013 0.0004 0.0863 0.0103 214. (0.00093) RY ( 3) C 14 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 0.0000 -0.0001 0.0047 0.0020 -0.0001 -0.0077 -0.0008 0.0389 -0.0033 0.5778 0.0037 -0.2738 -0.7661 0.0356 0.0359 215. (0.00038) RY ( 4) C 14 s( 0.01%)p99.99( 59.51%)d99.99( 40.48%) 0.0000 0.0001 0.0053 0.0090 -0.0004 -0.0125 -0.0006 0.0458 0.0067 0.7700 0.0107 0.4875 0.4083 -0.0161 0.0010 216. (0.00018) RY ( 5) C 14 s( 91.89%)p 0.01( 0.89%)d 0.08( 7.22%) 0.0000 0.0042 0.9449 -0.1615 0.0186 0.0574 -0.0046 0.0725 0.0003 -0.0038 -0.1712 -0.0112 0.0020 -0.1997 0.0537 217. (0.00013) RY ( 6) C 14 s( 6.90%)p 0.23( 1.56%)d13.26( 91.53%) 0.0000 0.0008 0.2134 -0.1532 -0.0123 0.0556 -0.0262 0.1078 0.0009 -0.0098 0.3931 -0.0132 0.0482 0.8688 0.0595 218. (0.00004) RY ( 7) C 14 s( 94.58%)p 0.00( 0.16%)d 0.06( 5.26%) 219. (0.00000) RY ( 8) C 14 s( 0.67%)p 9.49( 6.37%)d99.99( 92.96%) 220. (0.00000) RY ( 9) C 14 s( 0.04%)p99.99( 6.57%)d99.99( 93.39%) 221. (0.00000) RY (10) C 14 s( 4.44%)p 0.22( 0.98%)d21.31( 94.58%) 222. (0.00432) RY ( 1) C 15 s( 0.01%)p99.99( 92.80%)d99.99( 7.19%) 0.0000 0.0100 0.0009 0.0058 -0.0023 0.0197 -0.0281 -0.9624 0.0005 0.0257 0.0285 -0.0125 -0.0111 -0.2654 -0.0191 223. (0.00235) RY ( 2) C 15 s( 0.12%)p99.99( 98.51%)d11.31( 1.37%) 0.0000 -0.0171 0.0254 -0.0165 0.0267 -0.9852 -0.0015 -0.0292 0.0010 -0.1141 -0.1111 -0.0314 0.0156 0.0094 0.0035 224. (0.00078) RY ( 3) C 15 s( 0.35%)p99.99( 35.46%)d99.99( 64.19%) 0.0000 -0.0007 0.0543 -0.0224 0.0015 -0.0927 -0.0014 0.0138 -0.0043 0.5881 -0.0093 0.7932 -0.0984 -0.0371 0.0389 225. (0.00039) RY ( 4) C 15 s( 1.01%)p57.10( 57.72%)d40.83( 41.27%) 0.0000 0.0005 0.1002 -0.0077 -0.0018 0.0677 -0.0017 -0.0266 -0.0005 -0.7562 0.0731 0.5916 0.2390 -0.0023 0.0156 226. (0.00020) RY ( 5) C 15 s( 98.02%)p 0.00( 0.29%)d 0.02( 1.69%) 0.0000 0.0048 0.9719 -0.1888 -0.0077 0.0293 -0.0163 0.0064 -0.0008 0.0406 -0.0285 -0.1061 -0.0258 -0.0173 0.0625 227. (0.00010) RY ( 6) C 15 s( 6.23%)p 0.26( 1.60%)d14.80( 92.18%) 0.0000 0.0010 0.0265 0.2481 -0.0274 0.1088 -0.0021 -0.0295 -0.0004 -0.0500 -0.9579 0.0456 -0.0124 0.0148 -0.0422 228. (0.00004) RY ( 7) C 15 s( 77.74%)p 0.02( 1.53%)d 0.27( 20.73%) 229. (0.00002) RY ( 8) C 15 s( 12.54%)p 0.44( 5.53%)d 6.53( 81.92%) 230. (0.00001) RY ( 9) C 15 s( 1.89%)p 3.54( 6.69%)d48.37( 91.42%) 231. (0.00000) RY (10) C 15 s( 2.18%)p 0.01( 0.03%)d44.88( 97.80%) 232. (0.00120) RY ( 1) H 16 s(100.00%) -0.0020 1.0000 233. (0.00077) RY ( 1) H 17 s(100.00%) -0.0014 1.0000 234. (0.00076) RY ( 1) H 18 s(100.00%) -0.0015 1.0000 235. (0.00106) RY ( 1) H 19 s(100.00%) -0.0020 1.0000 236. (0.01166) RY ( 1) C 20 s( 14.22%)p 5.95( 84.56%)d 0.09( 1.23%) 0.0000 0.0626 0.3641 0.0751 0.0463 -0.7118 0.0610 -0.5712 -0.0100 0.0819 0.0617 0.0325 0.0187 -0.0833 -0.0122 237. (0.00452) RY ( 2) C 20 s( 23.90%)p 0.26( 6.30%)d 2.92( 69.80%) 0.0000 -0.0017 0.4882 -0.0258 0.0401 -0.0612 -0.0162 0.2376 -0.0117 0.0283 -0.2872 -0.1873 0.0160 0.7617 -0.0037 238. (0.00187) RY ( 3) C 20 s( 11.22%)p 7.02( 78.71%)d 0.90( 10.07%) 0.0000 0.0043 0.3343 0.0195 0.0430 0.6501 0.0065 -0.6017 -0.0030 0.0205 -0.2887 0.0438 0.0958 -0.0765 0.0217 239. (0.00148) RY ( 4) C 20 s( 0.13%)p36.49( 4.71%)d99.99( 95.16%) 0.0000 0.0008 0.0212 0.0290 0.0100 0.0464 -0.0045 -0.0565 0.0447 0.1992 -0.0489 -0.4955 -0.8275 -0.1212 0.0641 240. (0.00045) RY ( 5) C 20 s( 44.75%)p 0.57( 25.54%)d 0.66( 29.71%) 0.0000 -0.0071 0.6480 -0.1658 0.0255 0.0359 0.0192 0.4654 -0.0002 0.1910 0.0404 0.1213 0.0330 -0.5267 0.0483 241. (0.00011) RY ( 6) C 20 s( 41.58%)p 1.24( 51.41%)d 0.17( 7.01%) 0.0000 -0.0083 -0.0576 0.6422 -0.0059 0.0726 -0.0088 0.0671 0.0085 0.7100 0.0627 0.1527 0.0717 0.0762 -0.1786 242. (0.00008) RY ( 7) C 20 s( 49.74%)p 0.67( 33.18%)d 0.34( 17.08%) 243. (0.00002) RY ( 8) C 20 s( 5.43%)p 1.33( 7.21%)d16.10( 87.36%) 244. (0.00001) RY ( 9) C 20 s( 3.86%)p 2.31( 8.94%)d22.58( 87.20%) 245. (0.00000) RY (10) C 20 s( 5.15%)p 0.01( 0.03%)d18.42( 94.82%) 246. (0.00278) RY ( 1) O 21 s( 0.45%)p99.99( 99.24%)d 0.68( 0.31%) 0.0000 -0.0012 0.0673 -0.0011 -0.0078 0.5583 0.0100 -0.7999 0.0011 -0.2020 -0.0340 -0.0153 0.0060 0.0366 0.0173 247. (0.00057) RY ( 2) O 21 s( 2.31%)p40.79( 94.18%)d 1.52( 3.51%) 0.0000 0.0016 0.1422 0.0536 -0.0077 -0.2768 -0.0016 0.0553 -0.0205 -0.9282 -0.0402 -0.0911 -0.1576 -0.0101 0.0168 248. (0.00028) RY ( 3) O 21 s( 58.47%)p 0.52( 30.39%)d 0.19( 11.14%) 0.0000 0.0138 0.7478 -0.1592 -0.0343 -0.4251 -0.0202 -0.2746 0.0085 0.2147 -0.2852 0.0375 0.0762 -0.0424 0.1451 249. (0.00011) RY ( 4) O 21 s( 34.26%)p 1.56( 53.48%)d 0.36( 12.26%) 0.0000 -0.0063 0.5390 -0.2282 -0.0058 0.5736 0.0143 0.4470 -0.0021 -0.0758 0.2685 -0.0026 -0.0388 -0.1958 0.1034 250. (0.00003) RY ( 5) O 21 s( 79.92%)p 0.01( 0.60%)d 0.24( 19.48%) 251. (0.00001) RY ( 6) O 21 s( 6.54%)p 0.61( 3.97%)d13.69( 89.49%) 252. (0.00001) RY ( 7) O 21 s( 2.71%)p 0.40( 1.08%)d35.49( 96.21%) 253. (0.00000) RY ( 8) O 21 s( 1.88%)p 1.81( 3.41%)d50.41( 94.71%) 254. (0.00000) RY ( 9) O 21 s( 1.35%)p 2.75( 3.72%)d70.15( 94.92%) 255. (0.00000) RY (10) O 21 s( 12.10%)p 0.89( 10.73%)d 6.38( 77.17%) 256. (0.00259) RY ( 1) H 22 s(100.00%) -0.0094 1.0000 257. (0.00208) RY ( 1) H 23 s(100.00%) -0.0053 1.0000 258. (0.00077) RY ( 1) H 24 s(100.00%) -0.0015 1.0000 259. (0.00078) RY ( 1) H 25 s(100.00%) -0.0015 1.0000 260. (0.00107) RY ( 1) H 26 s(100.00%) -0.0020 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 17. LP ( 1) O 21 -- -- 96.0 40.1 -- -- -- -- 18. LP ( 2) O 21 -- -- 101.3 306.7 -- -- -- -- 21. BD ( 1) C 1- C 10 89.0 205.4 89.0 206.5 1.1 -- -- -- 22. BD ( 2) C 1- C 10 89.0 205.4 0.6 67.9 89.5 1.7 49.4 89.4 23. BD ( 1) C 2- C 3 90.8 24.9 90.8 22.9 2.0 89.2 206.8 1.9 24. BD ( 2) C 2- C 3 90.8 24.9 179.9 188.7 89.3 0.3 110.6 89.2 26. BD ( 1) C 3- C 4 90.5 85.5 90.5 83.5 2.0 89.5 267.3 1.8 29. BD ( 2) C 4- C 5 89.7 144.0 178.4 182.2 89.0 178.8 263.4 89.1 31. BD ( 1) C 5- C 6 89.3 202.9 -- -- -- 90.3 24.9 2.0 33. BD ( 1) C 6- C 7 89.1 146.7 89.8 145.5 1.4 91.7 327.5 1.1 34. BD ( 2) C 6- C 7 89.1 146.7 0.5 160.8 88.7 2.5 298.9 88.7 35. BD ( 1) C 7- C 8 90.5 206.4 -- -- -- 89.6 27.6 1.2 36. BD ( 1) C 7- C 20 86.4 88.1 87.5 87.4 1.3 95.2 271.2 3.4 38. BD ( 1) C 8- C 15 92.3 150.7 91.6 148.4 2.4 87.0 331.6 1.0 39. BD ( 2) C 8- C 15 92.3 150.7 178.9 291.6 88.5 175.8 297.4 88.8 40. BD ( 1) C 9- C 10 89.7 327.7 89.4 326.7 1.1 -- -- -- 42. BD ( 2) C 9- C 12 90.0 207.4 179.1 263.8 89.5 1.2 99.7 89.7 44. BD ( 1) C 12- C 13 91.4 148.4 90.9 150.4 2.0 88.3 326.5 1.9 46. BD ( 1) C 13- C 14 91.9 87.7 91.6 89.7 2.0 87.8 265.9 1.8 47. BD ( 2) C 13- C 14 91.9 87.7 178.2 324.5 89.1 176.7 297.9 89.1 52. BD ( 1) C 20- O 21 96.8 36.5 94.5 34.2 3.2 80.8 217.1 2.5 53. BD ( 2) C 20- O 21 96.8 36.5 168.8 137.2 85.4 165.2 166.5 87.2 54. BD ( 1) C 20- H 22 76.7 153.6 76.8 151.4 2.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 17. LP ( 1) O 21 68. BD*( 1) C 5- H 23 1.82 1.07 0.039 17. LP ( 1) O 21 72. BD*( 1) C 7- C 20 1.92 1.01 0.039 17. LP ( 1) O 21 236. RY ( 1) C 20 8.04 1.37 0.094 18. LP ( 2) O 21 68. BD*( 1) C 5- H 23 3.11 0.77 0.044 18. LP ( 2) O 21 72. BD*( 1) C 7- C 20 18.66 0.71 0.103 18. LP ( 2) O 21 90. BD*( 1) C 20- H 22 20.21 0.69 0.105 18. LP ( 2) O 21 237. RY ( 2) C 20 2.90 2.25 0.072 18. LP ( 2) O 21 240. RY ( 5) C 20 1.08 1.59 0.037 18. LP ( 2) O 21 256. RY ( 1) H 22 0.54 0.97 0.021 19. BD ( 1) C 1- C 2 56. BD*( 1) C 1- C 6 1.97 1.10 0.042 19. BD ( 1) C 1- C 2 57. BD*( 1) C 1- C 10 2.09 1.15 0.044 19. BD ( 1) C 1- C 2 59. BD*( 1) C 2- C 3 1.68 1.20 0.040 19. BD ( 1) C 1- C 2 61. BD*( 1) C 2- H 26 0.72 1.04 0.024 19. BD ( 1) C 1- C 2 63. BD*( 1) C 3- H 25 2.16 1.05 0.043 19. BD ( 1) C 1- C 2 69. BD*( 1) C 6- C 7 1.91 1.13 0.041 19. BD ( 1) C 1- C 2 76. BD*( 1) C 9- C 10 1.78 1.15 0.040 19. BD ( 1) C 1- C 2 111. RY ( 1) C 3 0.99 1.85 0.038 19. BD ( 1) C 1- C 2 112. RY ( 2) C 3 0.96 1.28 0.031 19. BD ( 1) C 1- C 2 142. RY ( 2) C 6 1.35 2.00 0.046 19. BD ( 1) C 1- C 2 181. RY ( 1) C 10 1.19 1.86 0.042 20. BD ( 1) C 1- C 6 55. BD*( 1) C 1- C 2 1.84 1.10 0.040 20. BD ( 1) C 1- C 6 57. BD*( 1) C 1- C 10 2.14 1.15 0.044 20. BD ( 1) C 1- C 6 61. BD*( 1) C 2- H 26 1.45 1.03 0.035 20. BD ( 1) C 1- C 6 67. BD*( 1) C 5- C 6 1.64 1.11 0.038 20. BD ( 1) C 1- C 6 68. BD*( 1) C 5- H 23 1.55 1.09 0.037 20. BD ( 1) C 1- C 6 69. BD*( 1) C 6- C 7 1.90 1.12 0.041 20. BD ( 1) C 1- C 6 72. BD*( 1) C 7- C 20 2.42 1.02 0.044 20. BD ( 1) C 1- C 6 79. BD*( 1) C 10- H 11 1.89 1.02 0.039 20. BD ( 1) C 1- C 6 101. RY ( 1) C 2 0.68 1.84 0.032 20. BD ( 1) C 1- C 6 131. RY ( 1) C 5 0.84 1.84 0.035 20. BD ( 1) C 1- C 6 151. RY ( 1) C 7 1.54 1.97 0.049 20. BD ( 1) C 1- C 6 181. RY ( 1) C 10 0.59 1.86 0.029 21. BD ( 1) C 1- C 10 55. BD*( 1) C 1- C 2 2.10 1.13 0.044 21. BD ( 1) C 1- C 10 56. BD*( 1) C 1- C 6 2.22 1.12 0.044 21. BD ( 1) C 1- C 10 59. BD*( 1) C 2- C 3 1.26 1.22 0.035 21. BD ( 1) C 1- C 10 67. BD*( 1) C 5- C 6 1.69 1.14 0.039 21. BD ( 1) C 1- C 10 76. BD*( 1) C 9- C 10 1.94 1.17 0.043 21. BD ( 1) C 1- C 10 77. BD*( 1) C 9- C 12 2.38 1.13 0.046 21. BD ( 1) C 1- C 10 79. BD*( 1) C 10- H 11 1.07 1.05 0.030 21. BD ( 1) C 1- C 10 101. RY ( 1) C 2 1.31 1.86 0.044 21. BD ( 1) C 1- C 10 142. RY ( 2) C 6 1.35 2.02 0.047 21. BD ( 1) C 1- C 10 172. RY ( 2) C 9 2.22 1.95 0.059 22. BD ( 2) C 1- C 10 58. BD*( 2) C 1- C 10 0.67 0.28 0.012 22. BD ( 2) C 1- C 10 60. BD*( 2) C 2- C 3 20.50 0.29 0.069 22. BD ( 2) C 1- C 10 70. BD*( 2) C 6- C 7 19.55 0.28 0.066 22. BD ( 2) C 1- C 10 78. BD*( 2) C 9- C 12 21.23 0.27 0.068 22. BD ( 2) C 1- C 10 103. RY ( 3) C 2 1.36 1.61 0.042 22. BD ( 2) C 1- C 10 144. RY ( 4) C 6 0.99 1.95 0.039 22. BD ( 2) C 1- C 10 175. RY ( 5) C 9 1.09 1.49 0.036 23. BD ( 1) C 2- C 3 55. BD*( 1) C 1- C 2 1.75 1.14 0.040 23. BD ( 1) C 2- C 3 57. BD*( 1) C 1- C 10 2.17 1.18 0.045 23. BD ( 1) C 2- C 3 61. BD*( 1) C 2- H 26 1.37 1.07 0.034 23. BD ( 1) C 2- C 3 62. BD*( 1) C 3- C 4 1.61 1.15 0.038 23. BD ( 1) C 2- C 3 63. BD*( 1) C 3- H 25 1.26 1.07 0.033 23. BD ( 1) C 2- C 3 66. BD*( 1) C 4- H 24 1.61 1.08 0.037 23. BD ( 1) C 2- C 3 91. RY ( 1) C 1 2.29 1.93 0.059 23. BD ( 1) C 2- C 3 121. RY ( 1) C 4 1.03 1.88 0.039 23. BD ( 1) C 2- C 3 122. RY ( 2) C 4 0.71 1.33 0.027 24. BD ( 2) C 2- C 3 58. BD*( 2) C 1- C 10 17.74 0.29 0.064 24. BD ( 2) C 2- C 3 65. BD*( 2) C 4- C 5 16.44 0.31 0.063 24. BD ( 2) C 2- C 3 93. RY ( 3) C 1 0.58 2.16 0.032 24. BD ( 2) C 2- C 3 95. RY ( 5) C 1 0.66 1.09 0.024 24. BD ( 2) C 2- C 3 123. RY ( 3) C 4 1.14 1.76 0.040 25. BD ( 1) C 2- H 26 56. BD*( 1) C 1- C 6 3.76 1.01 0.055 25. BD ( 1) C 2- H 26 59. BD*( 1) C 2- C 3 0.69 1.11 0.025 25. BD ( 1) C 2- H 26 62. BD*( 1) C 3- C 4 3.29 1.04 0.052 25. BD ( 1) C 2- H 26 91. RY ( 1) C 1 1.11 1.82 0.040 25. BD ( 1) C 2- H 26 111. RY ( 1) C 3 1.01 1.76 0.038 26. BD ( 1) C 3- C 4 59. BD*( 1) C 2- C 3 1.59 1.20 0.039 26. BD ( 1) C 3- C 4 61. BD*( 1) C 2- H 26 2.43 1.04 0.045 26. BD ( 1) C 3- C 4 63. BD*( 1) C 3- H 25 0.82 1.05 0.026 26. BD ( 1) C 3- C 4 64. BD*( 1) C 4- C 5 1.43 1.20 0.037 26. BD ( 1) C 3- C 4 66. BD*( 1) C 4- H 24 0.76 1.05 0.025 26. BD ( 1) C 3- C 4 68. BD*( 1) C 5- H 23 1.87 1.09 0.040 26. BD ( 1) C 3- C 4 101. RY ( 1) C 2 0.71 1.85 0.032 26. BD ( 1) C 3- C 4 102. RY ( 2) C 2 1.19 1.37 0.036 26. BD ( 1) C 3- C 4 131. RY ( 1) C 5 0.73 1.85 0.033 26. BD ( 1) C 3- C 4 132. RY ( 2) C 5 1.42 1.42 0.040 27. BD ( 1) C 3- H 25 55. BD*( 1) C 1- C 2 3.63 1.03 0.054 27. BD ( 1) C 3- H 25 59. BD*( 1) C 2- C 3 0.66 1.11 0.024 27. BD ( 1) C 3- H 25 64. BD*( 1) C 4- C 5 2.72 1.11 0.049 27. BD ( 1) C 3- H 25 101. RY ( 1) C 2 0.86 1.76 0.035 27. BD ( 1) C 3- H 25 121. RY ( 1) C 4 0.89 1.77 0.035 28. BD ( 1) C 4- C 5 62. BD*( 1) C 3- C 4 1.58 1.14 0.038 28. BD ( 1) C 4- C 5 63. BD*( 1) C 3- H 25 1.64 1.07 0.037 28. BD ( 1) C 4- C 5 66. BD*( 1) C 4- H 24 1.14 1.07 0.031 28. BD ( 1) C 4- C 5 67. BD*( 1) C 5- C 6 1.68 1.13 0.039 28. BD ( 1) C 4- C 5 68. BD*( 1) C 5- H 23 1.45 1.11 0.036 28. BD ( 1) C 4- C 5 69. BD*( 1) C 6- C 7 2.48 1.14 0.048 28. BD ( 1) C 4- C 5 111. RY ( 1) C 3 0.83 1.87 0.035 28. BD ( 1) C 4- C 5 112. RY ( 2) C 3 0.85 1.30 0.030 28. BD ( 1) C 4- C 5 141. RY ( 1) C 6 2.05 1.94 0.056 29. BD ( 2) C 4- C 5 60. BD*( 2) C 2- C 3 17.06 0.29 0.063 29. BD ( 2) C 4- C 5 70. BD*( 2) C 6- C 7 21.49 0.28 0.069 29. BD ( 2) C 4- C 5 113. RY ( 3) C 3 1.23 1.66 0.040 29. BD ( 2) C 4- C 5 145. RY ( 5) C 6 1.11 1.32 0.034 30. BD ( 1) C 4- H 24 59. BD*( 1) C 2- C 3 2.77 1.10 0.049 30. BD ( 1) C 4- H 24 64. BD*( 1) C 4- C 5 0.69 1.11 0.025 30. BD ( 1) C 4- H 24 67. BD*( 1) C 5- C 6 3.93 1.03 0.057 30. BD ( 1) C 4- H 24 111. RY ( 1) C 3 0.83 1.76 0.034 30. BD ( 1) C 4- H 24 131. RY ( 1) C 5 0.88 1.76 0.035 31. BD ( 1) C 5- C 6 56. BD*( 1) C 1- C 6 1.76 1.09 0.039 31. BD ( 1) C 5- C 6 57. BD*( 1) C 1- C 10 2.11 1.15 0.044 31. BD ( 1) C 5- C 6 64. BD*( 1) C 4- C 5 1.53 1.19 0.038 31. BD ( 1) C 5- C 6 66. BD*( 1) C 4- H 24 1.89 1.05 0.040 31. BD ( 1) C 5- C 6 68. BD*( 1) C 5- H 23 0.99 1.09 0.029 31. BD ( 1) C 5- C 6 69. BD*( 1) C 6- C 7 2.23 1.12 0.045 31. BD ( 1) C 5- C 6 71. BD*( 1) C 7- C 8 2.03 1.11 0.042 31. BD ( 1) C 5- C 6 92. RY ( 2) C 1 0.82 1.93 0.036 31. BD ( 1) C 5- C 6 121. RY ( 1) C 4 0.87 1.85 0.036 31. BD ( 1) C 5- C 6 122. RY ( 2) C 4 1.02 1.30 0.033 31. BD ( 1) C 5- C 6 151. RY ( 1) C 7 1.62 1.97 0.050 32. BD ( 1) C 5- H 23 56. BD*( 1) C 1- C 6 3.47 0.99 0.052 32. BD ( 1) C 5- H 23 62. BD*( 1) C 3- C 4 3.76 1.02 0.055 32. BD ( 1) C 5- H 23 64. BD*( 1) C 4- C 5 0.87 1.09 0.027 32. BD ( 1) C 5- H 23 67. BD*( 1) C 5- C 6 0.55 1.01 0.021 32. BD ( 1) C 5- H 23 121. RY ( 1) C 4 0.99 1.75 0.037 32. BD ( 1) C 5- H 23 141. RY ( 1) C 6 0.54 1.82 0.028 32. BD ( 1) C 5- H 23 142. RY ( 2) C 6 0.74 1.90 0.033 33. BD ( 1) C 6- C 7 55. BD*( 1) C 1- C 2 1.92 1.12 0.041 33. BD ( 1) C 6- C 7 56. BD*( 1) C 1- C 6 1.87 1.11 0.041 33. BD ( 1) C 6- C 7 64. BD*( 1) C 4- C 5 1.17 1.20 0.034 33. BD ( 1) C 6- C 7 67. BD*( 1) C 5- C 6 2.20 1.12 0.044 33. BD ( 1) C 6- C 7 71. BD*( 1) C 7- C 8 2.27 1.13 0.045 33. BD ( 1) C 6- C 7 72. BD*( 1) C 7- C 20 1.35 1.04 0.033 33. BD ( 1) C 6- C 7 74. BD*( 1) C 8- C 15 2.37 1.11 0.046 33. BD ( 1) C 6- C 7 90. BD*( 1) C 20- H 22 0.75 1.01 0.025 33. BD ( 1) C 6- C 7 91. RY ( 1) C 1 0.80 1.91 0.035 33. BD ( 1) C 6- C 7 92. RY ( 2) C 1 0.60 1.94 0.030 33. BD ( 1) C 6- C 7 131. RY ( 1) C 5 1.04 1.85 0.039 33. BD ( 1) C 6- C 7 161. RY ( 1) C 8 1.55 1.92 0.049 34. BD ( 2) C 6- C 7 58. BD*( 2) C 1- C 10 15.79 0.27 0.059 34. BD ( 2) C 6- C 7 65. BD*( 2) C 4- C 5 16.95 0.29 0.063 34. BD ( 2) C 6- C 7 75. BD*( 2) C 8- C 15 24.63 0.26 0.072 34. BD ( 2) C 6- C 7 89. BD*( 2) C 20- O 21 23.23 0.26 0.069 34. BD ( 2) C 6- C 7 94. RY ( 4) C 1 0.77 2.04 0.035 34. BD ( 2) C 6- C 7 133. RY ( 3) C 5 1.42 1.32 0.039 34. BD ( 2) C 6- C 7 165. RY ( 5) C 8 1.03 1.33 0.033 34. BD ( 2) C 6- C 7 239. RY ( 4) C 20 0.61 2.25 0.033 35. BD ( 1) C 7- C 8 67. BD*( 1) C 5- C 6 2.29 1.13 0.045 35. BD ( 1) C 7- C 8 69. BD*( 1) C 6- C 7 2.20 1.14 0.045 35. BD ( 1) C 7- C 8 72. BD*( 1) C 7- C 20 1.05 1.04 0.029 35. BD ( 1) C 7- C 8 73. BD*( 1) C 8- C 9 1.94 1.10 0.041 35. BD ( 1) C 7- C 8 74. BD*( 1) C 8- C 15 2.13 1.11 0.043 35. BD ( 1) C 7- C 8 77. BD*( 1) C 9- C 12 1.94 1.12 0.042 35. BD ( 1) C 7- C 8 85. BD*( 1) C 14- C 15 1.14 1.20 0.033 35. BD ( 1) C 7- C 8 88. BD*( 1) C 20- O 21 1.54 1.18 0.038 35. BD ( 1) C 7- C 8 141. RY ( 1) C 6 1.64 1.93 0.050 35. BD ( 1) C 7- C 8 171. RY ( 1) C 9 1.02 1.91 0.039 35. BD ( 1) C 7- C 8 222. RY ( 1) C 15 0.92 1.86 0.037 35. BD ( 1) C 7- C 8 238. RY ( 3) C 20 0.60 1.63 0.028 36. BD ( 1) C 7- C 20 56. BD*( 1) C 1- C 6 2.41 1.10 0.046 36. BD ( 1) C 7- C 20 69. BD*( 1) C 6- C 7 1.38 1.13 0.035 36. BD ( 1) C 7- C 20 71. BD*( 1) C 7- C 8 1.25 1.12 0.034 36. BD ( 1) C 7- C 20 73. BD*( 1) C 8- C 9 2.49 1.10 0.047 36. BD ( 1) C 7- C 20 141. RY ( 1) C 6 1.22 1.93 0.043 36. BD ( 1) C 7- C 20 161. RY ( 1) C 8 1.37 1.92 0.046 36. BD ( 1) C 7- C 20 246. RY ( 1) O 21 1.13 1.82 0.041 37. BD ( 1) C 8- C 9 71. BD*( 1) C 7- C 8 1.96 1.12 0.042 37. BD ( 1) C 8- C 9 72. BD*( 1) C 7- C 20 2.26 1.03 0.043 37. BD ( 1) C 8- C 9 74. BD*( 1) C 8- C 15 1.68 1.10 0.038 37. BD ( 1) C 8- C 9 76. BD*( 1) C 9- C 10 2.16 1.15 0.044 37. BD ( 1) C 8- C 9 77. BD*( 1) C 9- C 12 1.84 1.10 0.040 37. BD ( 1) C 8- C 9 79. BD*( 1) C 10- H 11 1.86 1.02 0.039 37. BD ( 1) C 8- C 9 81. BD*( 1) C 12- H 19 1.41 1.03 0.034 37. BD ( 1) C 8- C 9 87. BD*( 1) C 15- H 16 1.83 1.05 0.039 37. BD ( 1) C 8- C 9 152. RY ( 2) C 7 1.26 1.88 0.043 37. BD ( 1) C 8- C 9 181. RY ( 1) C 10 0.60 1.86 0.030 37. BD ( 1) C 8- C 9 192. RY ( 1) C 12 0.68 1.84 0.032 37. BD ( 1) C 8- C 9 222. RY ( 1) C 15 0.61 1.85 0.030 38. BD ( 1) C 8- C 15 69. BD*( 1) C 6- C 7 1.90 1.13 0.041 38. BD ( 1) C 8- C 15 71. BD*( 1) C 7- C 8 2.16 1.13 0.044 38. BD ( 1) C 8- C 15 73. BD*( 1) C 8- C 9 1.74 1.10 0.039 38. BD ( 1) C 8- C 15 76. BD*( 1) C 9- C 10 2.05 1.16 0.043 38. BD ( 1) C 8- C 15 85. BD*( 1) C 14- C 15 1.79 1.19 0.041 38. BD ( 1) C 8- C 15 86. BD*( 1) C 14- H 17 1.81 1.05 0.039 38. BD ( 1) C 8- C 15 87. BD*( 1) C 15- H 16 0.89 1.06 0.027 38. BD ( 1) C 8- C 15 151. RY ( 1) C 7 0.81 1.98 0.036 38. BD ( 1) C 8- C 15 152. RY ( 2) C 7 0.85 1.88 0.036 38. BD ( 1) C 8- C 15 171. RY ( 1) C 9 0.70 1.91 0.033 38. BD ( 1) C 8- C 15 172. RY ( 2) C 9 0.68 1.93 0.032 38. BD ( 1) C 8- C 15 212. RY ( 1) C 14 0.94 1.84 0.037 38. BD ( 1) C 8- C 15 213. RY ( 2) C 14 0.97 1.30 0.032 39. BD ( 2) C 8- C 15 70. BD*( 2) C 6- C 7 19.08 0.27 0.064 39. BD ( 2) C 8- C 15 78. BD*( 2) C 9- C 12 18.22 0.26 0.062 39. BD ( 2) C 8- C 15 83. BD*( 2) C 13- C 14 26.33 0.26 0.074 39. BD ( 2) C 8- C 15 154. RY ( 4) C 7 0.63 2.06 0.032 39. BD ( 2) C 8- C 15 174. RY ( 4) C 9 1.10 1.70 0.039 39. BD ( 2) C 8- C 15 215. RY ( 4) C 14 2.09 1.37 0.048 39. BD ( 2) C 8- C 15 225. RY ( 4) C 15 0.89 1.40 0.031 40. BD ( 1) C 9- C 10 55. BD*( 1) C 1- C 2 2.35 1.13 0.046 40. BD ( 1) C 9- C 10 57. BD*( 1) C 1- C 10 1.95 1.18 0.043 40. BD ( 1) C 9- C 10 73. BD*( 1) C 8- C 9 2.25 1.11 0.045 40. BD ( 1) C 9- C 10 74. BD*( 1) C 8- C 15 1.74 1.12 0.039 40. BD ( 1) C 9- C 10 77. BD*( 1) C 9- C 12 2.12 1.13 0.044 40. BD ( 1) C 9- C 10 79. BD*( 1) C 10- H 11 1.06 1.05 0.030 40. BD ( 1) C 9- C 10 80. BD*( 1) C 12- C 13 1.28 1.21 0.035 40. BD ( 1) C 9- C 10 91. RY ( 1) C 1 0.63 1.93 0.031 40. BD ( 1) C 9- C 10 92. RY ( 2) C 1 1.97 1.96 0.055 40. BD ( 1) C 9- C 10 162. RY ( 2) C 8 1.32 2.02 0.046 40. BD ( 1) C 9- C 10 192. RY ( 1) C 12 1.29 1.86 0.044 41. BD ( 1) C 9- C 12 57. BD*( 1) C 1- C 10 1.75 1.16 0.040 41. BD ( 1) C 9- C 12 71. BD*( 1) C 7- C 8 1.87 1.13 0.041 41. BD ( 1) C 9- C 12 73. BD*( 1) C 8- C 9 1.92 1.10 0.041 41. BD ( 1) C 9- C 12 76. BD*( 1) C 9- C 10 2.11 1.16 0.044 41. BD ( 1) C 9- C 12 80. BD*( 1) C 12- C 13 1.68 1.20 0.040 41. BD ( 1) C 9- C 12 81. BD*( 1) C 12- H 19 0.72 1.04 0.024 41. BD ( 1) C 9- C 12 84. BD*( 1) C 13- H 18 2.18 1.05 0.043 41. BD ( 1) C 9- C 12 162. RY ( 2) C 8 1.27 2.01 0.045 41. BD ( 1) C 9- C 12 181. RY ( 1) C 10 1.20 1.87 0.042 41. BD ( 1) C 9- C 12 202. RY ( 1) C 13 0.97 1.85 0.038 41. BD ( 1) C 9- C 12 203. RY ( 2) C 13 0.98 1.28 0.032 42. BD ( 2) C 9- C 12 58. BD*( 2) C 1- C 10 25.82 0.27 0.075 42. BD ( 2) C 9- C 12 75. BD*( 2) C 8- C 15 18.93 0.26 0.063 42. BD ( 2) C 9- C 12 83. BD*( 2) C 13- C 14 23.67 0.26 0.070 42. BD ( 2) C 9- C 12 164. RY ( 4) C 8 1.05 1.81 0.039 42. BD ( 2) C 9- C 12 184. RY ( 4) C 10 1.96 0.95 0.038 42. BD ( 2) C 9- C 12 195. RY ( 4) C 12 0.87 1.41 0.031 42. BD ( 2) C 9- C 12 205. RY ( 4) C 13 1.78 1.53 0.047 43. BD ( 1) C 10- H 11 56. BD*( 1) C 1- C 6 3.94 1.02 0.057 43. BD ( 1) C 10- H 11 57. BD*( 1) C 1- C 10 0.59 1.08 0.023 43. BD ( 1) C 10- H 11 73. BD*( 1) C 8- C 9 3.98 1.02 0.057 43. BD ( 1) C 10- H 11 76. BD*( 1) C 9- C 10 0.58 1.08 0.022 43. BD ( 1) C 10- H 11 92. RY ( 2) C 1 1.20 1.86 0.042 43. BD ( 1) C 10- H 11 172. RY ( 2) C 9 1.16 1.85 0.041 44. BD ( 1) C 12- C 13 76. BD*( 1) C 9- C 10 2.13 1.18 0.045 44. BD ( 1) C 12- C 13 77. BD*( 1) C 9- C 12 1.74 1.14 0.040 44. BD ( 1) C 12- C 13 81. BD*( 1) C 12- H 19 1.36 1.07 0.034 44. BD ( 1) C 12- C 13 82. BD*( 1) C 13- C 14 1.60 1.14 0.038 44. BD ( 1) C 12- C 13 84. BD*( 1) C 13- H 18 1.29 1.08 0.033 44. BD ( 1) C 12- C 13 86. BD*( 1) C 14- H 17 1.64 1.08 0.037 44. BD ( 1) C 12- C 13 171. RY ( 1) C 9 2.06 1.93 0.056 44. BD ( 1) C 12- C 13 212. RY ( 1) C 14 0.96 1.87 0.038 44. BD ( 1) C 12- C 13 213. RY ( 2) C 14 0.80 1.32 0.029 45. BD ( 1) C 12- H 19 73. BD*( 1) C 8- C 9 3.81 1.01 0.055 45. BD ( 1) C 12- H 19 80. BD*( 1) C 12- C 13 0.69 1.11 0.025 45. BD ( 1) C 12- H 19 82. BD*( 1) C 13- C 14 3.34 1.03 0.052 45. BD ( 1) C 12- H 19 171. RY ( 1) C 9 1.12 1.82 0.040 45. BD ( 1) C 12- H 19 202. RY ( 1) C 13 1.00 1.76 0.038 46. BD ( 1) C 13- C 14 80. BD*( 1) C 12- C 13 1.58 1.20 0.039 46. BD ( 1) C 13- C 14 81. BD*( 1) C 12- H 19 2.41 1.04 0.045 46. BD ( 1) C 13- C 14 84. BD*( 1) C 13- H 18 0.82 1.05 0.026 46. BD ( 1) C 13- C 14 85. BD*( 1) C 14- C 15 1.50 1.19 0.038 46. BD ( 1) C 13- C 14 86. BD*( 1) C 14- H 17 0.78 1.05 0.026 46. BD ( 1) C 13- C 14 87. BD*( 1) C 15- H 16 1.96 1.06 0.041 46. BD ( 1) C 13- C 14 192. RY ( 1) C 12 0.74 1.85 0.033 46. BD ( 1) C 13- C 14 193. RY ( 2) C 12 1.18 1.37 0.036 46. BD ( 1) C 13- C 14 222. RY ( 1) C 15 1.03 1.86 0.039 46. BD ( 1) C 13- C 14 223. RY ( 2) C 15 0.90 1.41 0.032 47. BD ( 2) C 13- C 14 75. BD*( 2) C 8- C 15 22.47 0.26 0.069 47. BD ( 2) C 13- C 14 78. BD*( 2) C 9- C 12 25.25 0.26 0.073 47. BD ( 2) C 13- C 14 195. RY ( 4) C 12 2.09 1.41 0.048 47. BD ( 2) C 13- C 14 205. RY ( 4) C 13 0.92 1.53 0.034 47. BD ( 2) C 13- C 14 215. RY ( 4) C 14 0.87 1.38 0.031 47. BD ( 2) C 13- C 14 225. RY ( 4) C 15 1.90 1.40 0.046 48. BD ( 1) C 13- H 18 77. BD*( 1) C 9- C 12 3.62 1.03 0.054 48. BD ( 1) C 13- H 18 80. BD*( 1) C 12- C 13 0.69 1.11 0.025 48. BD ( 1) C 13- H 18 85. BD*( 1) C 14- C 15 2.74 1.11 0.049 48. BD ( 1) C 13- H 18 192. RY ( 1) C 12 0.88 1.76 0.035 48. BD ( 1) C 13- H 18 212. RY ( 1) C 14 0.86 1.76 0.035 49. BD ( 1) C 14- C 15 71. BD*( 1) C 7- C 8 2.42 1.15 0.047 49. BD ( 1) C 14- C 15 74. BD*( 1) C 8- C 15 1.92 1.13 0.042 49. BD ( 1) C 14- C 15 82. BD*( 1) C 13- C 14 1.60 1.14 0.038 49. BD ( 1) C 14- C 15 84. BD*( 1) C 13- H 18 1.60 1.07 0.037 49. BD ( 1) C 14- C 15 86. BD*( 1) C 14- H 17 1.19 1.07 0.032 49. BD ( 1) C 14- C 15 87. BD*( 1) C 15- H 16 1.40 1.08 0.035 49. BD ( 1) C 14- C 15 161. RY ( 1) C 8 1.91 1.94 0.054 49. BD ( 1) C 14- C 15 162. RY ( 2) C 8 0.57 2.03 0.030 49. BD ( 1) C 14- C 15 202. RY ( 1) C 13 0.85 1.87 0.036 49. BD ( 1) C 14- C 15 203. RY ( 2) C 13 0.84 1.30 0.030 49. BD ( 1) C 14- C 15 232. RY ( 1) H 16 0.56 1.24 0.024 50. BD ( 1) C 14- H 17 74. BD*( 1) C 8- C 15 4.00 1.02 0.057 50. BD ( 1) C 14- H 17 80. BD*( 1) C 12- C 13 2.70 1.11 0.049 50. BD ( 1) C 14- H 17 85. BD*( 1) C 14- C 15 0.68 1.11 0.024 50. BD ( 1) C 14- H 17 202. RY ( 1) C 13 0.84 1.76 0.034 50. BD ( 1) C 14- H 17 222. RY ( 1) C 15 0.98 1.77 0.037 51. BD ( 1) C 15- H 16 73. BD*( 1) C 8- C 9 3.12 1.01 0.050 51. BD ( 1) C 15- H 16 82. BD*( 1) C 13- C 14 3.71 1.03 0.055 51. BD ( 1) C 15- H 16 85. BD*( 1) C 14- C 15 0.68 1.11 0.025 51. BD ( 1) C 15- H 16 90. BD*( 1) C 20- H 22 1.10 0.93 0.028 51. BD ( 1) C 15- H 16 162. RY ( 2) C 8 0.78 1.92 0.035 51. BD ( 1) C 15- H 16 212. RY ( 1) C 14 1.09 1.76 0.039 52. BD ( 1) C 20- O 21 71. BD*( 1) C 7- C 8 0.87 1.44 0.031 52. BD ( 1) C 20- O 21 72. BD*( 1) C 7- C 20 0.51 1.34 0.023 52. BD ( 1) C 20- O 21 152. RY ( 2) C 7 1.33 2.19 0.048 53. BD ( 2) C 20- O 21 70. BD*( 2) C 6- C 7 5.49 0.40 0.042 54. BD ( 1) C 20- H 22 69. BD*( 1) C 6- C 7 3.37 1.06 0.053 54. BD ( 1) C 20- H 22 87. BD*( 1) C 15- H 16 0.82 0.98 0.025 54. BD ( 1) C 20- H 22 151. RY ( 1) C 7 0.76 1.91 0.034 54. BD ( 1) C 20- H 22 152. RY ( 2) C 7 0.65 1.81 0.031 54. BD ( 1) C 20- H 22 246. RY ( 1) O 21 1.25 1.75 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C15H10O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.20856 2. CR ( 1) C 2 2.00000 -10.19877 3. CR ( 1) C 3 2.00000 -10.19707 4. CR ( 1) C 4 2.00000 -10.19598 5. CR ( 1) C 5 2.00000 -10.18513 6. CR ( 1) C 6 2.00000 -10.21324 7. CR ( 1) C 7 2.00000 -10.20732 8. CR ( 1) C 8 2.00000 -10.21967 9. CR ( 1) C 9 2.00000 -10.21093 10. CR ( 1) C 10 2.00000 -10.21010 11. CR ( 1) C 12 2.00000 -10.20323 12. CR ( 1) C 13 2.00000 -10.20110 13. CR ( 1) C 14 2.00000 -10.20391 14. CR ( 1) C 15 2.00000 -10.20113 15. CR ( 1) C 20 2.00000 -10.26792 16. CR ( 1) O 21 2.00000 -19.13695 17. LP ( 1) O 21 1.97935 -0.55269 236(v),72(v),68(r) 18. LP ( 2) O 21 1.88825 -0.25502 90(v),72(v),68(r),237(v) 240(v),256(r) 19. BD ( 1) C 1- C 2 1.97551 -0.57538 63(v),57(g),56(g),69(v) 76(v),59(g),142(v),181(v) 111(v),112(v),61(g) 20. BD ( 1) C 1- C 6 1.96863 -0.56790 72(v),57(g),69(g),79(v) 55(g),67(g),68(v),151(v) 61(v),131(v),101(v),181(v) 21. BD ( 1) C 1- C 10 1.97708 -0.59451 77(v),172(v),56(g),55(g) 76(g),67(v),142(v),101(v) 59(v),79(g) 22. BD ( 2) C 1- C 10 1.58957 -0.25173 78(v),60(v),70(v),103(v) 175(v),144(v),58(g) 23. BD ( 1) C 2- C 3 1.98224 -0.59980 91(v),57(v),55(g),62(g) 66(v),61(g),63(g),121(v) 122(v) 24. BD ( 2) C 2- C 3 1.76244 -0.25758 58(v),65(v),123(v),95(v) 93(v) 25. BD ( 1) C 2- H 26 1.98213 -0.49018 56(v),62(v),91(v),111(v) 59(g) 26. BD ( 1) C 3- C 4 1.98120 -0.57575 61(v),68(v),59(g),64(g) 132(v),102(v),63(g),66(g) 131(v),101(v) 27. BD ( 1) C 3- H 25 1.98337 -0.48913 55(v),64(v),121(v),101(v) 59(g) 28. BD ( 1) C 4- C 5 1.98182 -0.59146 69(v),141(v),67(g),63(v) 62(g),68(g),66(g),112(v) 111(v) 29. BD ( 2) C 4- C 5 1.73428 -0.24922 70(v),60(v),113(v),145(v) 30. BD ( 1) C 4- H 24 1.98289 -0.48398 67(v),59(v),131(v),111(v) 64(g) 31. BD ( 1) C 5- C 6 1.97573 -0.56792 69(g),57(v),71(v),66(v) 56(g),151(v),64(g),122(v) 68(g),121(v),92(v) 32. BD ( 1) C 5- H 23 1.97966 -0.46978 62(v),56(v),121(v),64(g) 142(v),67(g),141(v) 33. BD ( 1) C 6- C 7 1.97342 -0.58112 74(v),71(g),67(g),55(v) 56(g),161(v),72(g),64(v) 131(v),91(v),90(v),92(v) 34. BD ( 2) C 6- C 7 1.58154 -0.24170 75(v),89(v),65(v),58(v) 133(v),165(v),94(v),239(v) 35. BD ( 1) C 7- C 8 1.97383 -0.58424 67(v),69(g),74(g),73(g) 77(v),141(v),88(v),85(v) 72(g),171(v),222(v),238(v) 36. BD ( 1) C 7- C 20 1.98369 -0.57797 73(v),56(v),69(g),161(v) 71(g),141(v),246(v) 37. BD ( 1) C 8- C 9 1.96797 -0.57170 72(v),76(g),71(g),79(v) 77(g),87(v),74(g),81(v) 152(v),192(v),222(v),181(v) 38. BD ( 1) C 8- C 15 1.97621 -0.57887 71(g),76(v),69(v),86(v) 85(g),73(g),213(v),212(v) 87(g),152(v),151(v),171(v) 172(v) 39. BD ( 2) C 8- C 15 1.51401 -0.24186 83(v),70(v),78(v),215(v) 174(v),225(g),154(v) 40. BD ( 1) C 9- C 10 1.97692 -0.59571 55(v),73(g),77(g),92(v) 57(g),74(v),162(v),192(v) 80(v),79(g),91(v) 41. BD ( 1) C 9- C 12 1.97574 -0.57870 84(v),76(g),73(g),71(v) 57(v),80(g),162(v),181(v) 203(v),202(v),81(g) 42. BD ( 2) C 9- C 12 1.50410 -0.24116 58(v),83(v),75(v),184(v) 205(v),164(v),195(g) 43. BD ( 1) C 10- H 11 1.98111 -0.49636 73(v),56(v),92(v),172(v) 57(g),76(g) 44. BD ( 1) C 12- C 13 1.98224 -0.60435 76(v),171(v),77(g),86(v) 82(g),81(g),84(g),212(v) 213(v) 45. BD ( 1) C 12- H 19 1.98192 -0.49353 73(v),82(v),171(v),202(v) 80(g) 46. BD ( 1) C 13- C 14 1.98050 -0.58133 81(v),87(v),80(g),85(g) 193(v),222(v),223(v),84(g) 86(g),192(v) 47. BD ( 2) C 13- C 14 1.52223 -0.24309 78(v),75(v),195(v),225(v) 205(g),215(g) 48. BD ( 1) C 13- H 18 1.98318 -0.49351 77(v),85(v),192(v),212(v) 80(g) 49. BD ( 1) C 14- C 15 1.98177 -0.60273 71(v),74(g),161(v),82(g) 84(v),87(g),86(g),202(v) 203(v),162(v),232(v) 50. BD ( 1) C 14- H 17 1.98278 -0.49252 74(v),80(v),222(v),202(v) 85(g) 51. BD ( 1) C 15- H 16 1.97984 -0.49372 82(v),73(v),90(r),212(v) 162(v),85(g) 52. BD ( 1) C 20- O 21 1.99677 -0.88890 152(v),71(v),72(g) 53. BD ( 2) C 20- O 21 1.97842 -0.36835 70(v) 54. BD ( 1) C 20- H 22 1.98667 -0.50565 69(v),246(v),87(r),151(v) 152(v) ------ non-Lewis ---------------------------------- 55. BD*( 1) C 1- C 2 0.02063 0.53661 56. BD*( 1) C 1- C 6 0.02982 0.52464 57. BD*( 1) C 1- C 10 0.01771 0.57940 58. BD*( 2) C 1- C 10 0.35519 0.03055 59. BD*( 1) C 2- C 3 0.01201 0.62076 60. BD*( 2) C 2- C 3 0.22388 0.04135 61. BD*( 1) C 2- H 26 0.01294 0.46591 62. BD*( 1) C 3- C 4 0.01660 0.54614 63. BD*( 1) C 3- H 25 0.01226 0.47489 64. BD*( 1) C 4- C 5 0.01315 0.62256 65. BD*( 2) C 4- C 5 0.21259 0.04774 66. BD*( 1) C 4- H 24 0.01194 0.47904 67. BD*( 1) C 5- C 6 0.02058 0.54191 68. BD*( 1) C 5- H 23 0.02105 0.51884 69. BD*( 1) C 6- C 7 0.02394 0.55228 70. BD*( 2) C 6- C 7 0.44467 0.02915 71. BD*( 1) C 7- C 8 0.02192 0.54696 72. BD*( 1) C 7- C 20 0.05595 0.45494 73. BD*( 1) C 8- C 9 0.03011 0.51900 74. BD*( 1) C 8- C 15 0.02115 0.52788 75. BD*( 2) C 8- C 15 0.46553 0.02001 76. BD*( 1) C 9- C 10 0.01761 0.57865 77. BD*( 1) C 9- C 12 0.02062 0.53265 78. BD*( 2) C 9- C 12 0.49091 0.02071 79. BD*( 1) C 10- H 11 0.01402 0.45286 80. BD*( 1) C 12- C 13 0.01188 0.61766 81. BD*( 1) C 12- H 19 0.01287 0.46317 82. BD*( 1) C 13- C 14 0.01627 0.53948 83. BD*( 2) C 13- C 14 0.45779 0.02022 84. BD*( 1) C 13- H 18 0.01212 0.47130 85. BD*( 1) C 14- C 15 0.01257 0.61273 86. BD*( 1) C 14- H 17 0.01159 0.47076 87. BD*( 1) C 15- H 16 0.01433 0.47673 88. BD*( 1) C 20- O 21 0.00372 0.60033 89. BD*( 2) C 20- O 21 0.14243 0.01520 90. BD*( 1) C 20- H 22 0.05677 0.43165 91. RY ( 1) C 1 0.00488 1.33086 92. RY ( 2) C 1 0.00445 1.36291 93. RY ( 3) C 1 0.00069 1.90715 94. RY ( 4) C 1 0.00050 1.79726 95. RY ( 5) C 1 0.00034 0.82800 96. RY ( 6) C 1 0.00029 1.17953 97. RY ( 7) C 1 0.00014 3.01443 98. RY ( 8) C 1 0.00004 3.49662 99. RY ( 9) C 1 0.00003 2.36503 100. RY (10) C 1 0.00000 2.38942 101. RY ( 1) C 2 0.00467 1.26960 102. RY ( 2) C 2 0.00233 0.79075 103. RY ( 3) C 2 0.00073 1.35879 104. RY ( 4) C 2 0.00041 1.25096 105. RY ( 5) C 2 0.00021 1.15752 106. RY ( 6) C 2 0.00008 2.33350 107. RY ( 7) C 2 0.00004 3.97076 108. RY ( 8) C 2 0.00001 1.75050 109. RY ( 9) C 2 0.00000 2.30423 110. RY (10) C 2 0.00000 2.37796 111. RY ( 1) C 3 0.00456 1.27355 112. RY ( 2) C 3 0.00237 0.70643 113. RY ( 3) C 3 0.00069 1.41365 114. RY ( 4) C 3 0.00041 1.19900 115. RY ( 5) C 3 0.00016 1.57077 116. RY ( 6) C 3 0.00009 1.87243 117. RY ( 7) C 3 0.00004 4.13184 118. RY ( 8) C 3 0.00000 2.17104 119. RY ( 9) C 3 0.00000 1.74584 120. RY (10) C 3 0.00000 2.33014 121. RY ( 1) C 4 0.00472 1.27807 122. RY ( 2) C 4 0.00227 0.73159 123. RY ( 3) C 4 0.00074 1.49930 124. RY ( 4) C 4 0.00031 1.14869 125. RY ( 5) C 4 0.00018 1.05031 126. RY ( 6) C 4 0.00014 2.39557 127. RY ( 7) C 4 0.00004 4.12868 128. RY ( 8) C 4 0.00001 2.15065 129. RY ( 9) C 4 0.00000 1.71872 130. RY (10) C 4 0.00000 2.37763 131. RY ( 1) C 5 0.00467 1.27111 132. RY ( 2) C 5 0.00321 0.84651 133. RY ( 3) C 5 0.00075 1.07946 134. RY ( 4) C 5 0.00037 1.54035 135. RY ( 5) C 5 0.00018 1.11092 136. RY ( 6) C 5 0.00013 2.40435 137. RY ( 7) C 5 0.00005 4.13296 138. RY ( 8) C 5 0.00003 2.27248 139. RY ( 9) C 5 0.00001 1.77329 140. RY (10) C 5 0.00000 2.35751 141. RY ( 1) C 6 0.00558 1.34856 142. RY ( 2) C 6 0.00438 1.42941 143. RY ( 3) C 6 0.00085 1.78821 144. RY ( 4) C 6 0.00050 1.69374 145. RY ( 5) C 6 0.00026 1.06945 146. RY ( 6) C 6 0.00023 1.12437 147. RY ( 7) C 6 0.00009 3.27109 148. RY ( 8) C 6 0.00004 3.01281 149. RY ( 9) C 6 0.00003 2.66617 150. RY (10) C 6 0.00000 2.44603 151. RY ( 1) C 7 0.00526 1.40091 152. RY ( 2) C 7 0.00401 1.30345 153. RY ( 3) C 7 0.00089 0.82285 154. RY ( 4) C 7 0.00066 1.81795 155. RY ( 5) C 7 0.00054 1.30376 156. RY ( 6) C 7 0.00025 1.90597 157. RY ( 7) C 7 0.00010 3.91606 158. RY ( 8) C 7 0.00006 2.58415 159. RY ( 9) C 7 0.00002 2.22235 160. RY (10) C 7 0.00000 2.43582 161. RY ( 1) C 8 0.00489 1.33918 162. RY ( 2) C 8 0.00414 1.42722 163. RY ( 3) C 8 0.00085 1.87822 164. RY ( 4) C 8 0.00055 1.57027 165. RY ( 5) C 8 0.00030 1.08670 166. RY ( 6) C 8 0.00021 1.13947 167. RY ( 7) C 8 0.00009 3.43619 168. RY ( 8) C 8 0.00004 2.87217 169. RY ( 9) C 8 0.00003 2.58823 170. RY (10) C 8 0.00000 2.41814 171. RY ( 1) C 9 0.00500 1.32858 172. RY ( 2) C 9 0.00442 1.35219 173. RY ( 3) C 9 0.00079 1.82586 174. RY ( 4) C 9 0.00054 1.46245 175. RY ( 5) C 9 0.00031 1.23675 176. RY ( 6) C 9 0.00029 1.18456 177. RY ( 7) C 9 0.00014 2.96023 178. RY ( 8) C 9 0.00004 3.51848 179. RY ( 9) C 9 0.00003 2.38163 180. RY (10) C 9 0.00000 2.38569 181. RY ( 1) C 10 0.00485 1.28806 182. RY ( 2) C 10 0.00238 0.86357 183. RY ( 3) C 10 0.00077 1.85739 184. RY ( 4) C 10 0.00059 0.70446 185. RY ( 5) C 10 0.00024 1.20435 186. RY ( 6) C 10 0.00007 3.90246 187. RY ( 7) C 10 0.00004 2.31927 188. RY ( 8) C 10 0.00002 1.78451 189. RY ( 9) C 10 0.00001 2.38188 190. RY (10) C 10 0.00000 2.45190 191. RY ( 1) H 11 0.00132 0.58449 192. RY ( 1) C 12 0.00469 1.26856 193. RY ( 2) C 12 0.00232 0.78747 194. RY ( 3) C 12 0.00093 1.43516 195. RY ( 4) C 12 0.00038 1.16386 196. RY ( 5) C 12 0.00021 1.16155 197. RY ( 6) C 12 0.00008 2.32183 198. RY ( 7) C 12 0.00004 3.97441 199. RY ( 8) C 12 0.00001 1.74959 200. RY ( 9) C 12 0.00000 2.29156 201. RY (10) C 12 0.00000 2.37346 202. RY ( 1) C 13 0.00456 1.26765 203. RY ( 2) C 13 0.00236 0.70179 204. RY ( 3) C 13 0.00089 1.31365 205. RY ( 4) C 13 0.00038 1.28767 206. RY ( 5) C 13 0.00014 1.66672 207. RY ( 6) C 13 0.00009 1.80230 208. RY ( 7) C 13 0.00004 4.08833 209. RY ( 8) C 13 0.00000 2.15106 210. RY ( 9) C 13 0.00000 1.75355 211. RY (10) C 13 0.00000 2.33439 212. RY ( 1) C 14 0.00481 1.26236 213. RY ( 2) C 14 0.00236 0.71825 214. RY ( 3) C 14 0.00093 1.47837 215. RY ( 4) C 14 0.00038 1.13195 216. RY ( 5) C 14 0.00018 1.14583 217. RY ( 6) C 14 0.00013 2.25241 218. RY ( 7) C 14 0.00004 4.14073 219. RY ( 8) C 14 0.00000 2.08310 220. RY ( 9) C 14 0.00000 1.78938 221. RY (10) C 14 0.00000 2.37378 222. RY ( 1) C 15 0.00432 1.27620 223. RY ( 2) C 15 0.00235 0.82624 224. RY ( 3) C 15 0.00078 1.45891 225. RY ( 4) C 15 0.00039 1.15405 226. RY ( 5) C 15 0.00020 1.06842 227. RY ( 6) C 15 0.00010 2.46988 228. RY ( 7) C 15 0.00004 3.72265 229. RY ( 8) C 15 0.00002 2.51172 230. RY ( 9) C 15 0.00001 1.81483 231. RY (10) C 15 0.00000 2.32760 232. RY ( 1) H 16 0.00120 0.64101 233. RY ( 1) H 17 0.00077 0.56673 234. RY ( 1) H 18 0.00076 0.56420 235. RY ( 1) H 19 0.00106 0.57709 236. RY ( 1) C 20 0.01166 0.81728 237. RY ( 2) C 20 0.00452 1.99814 238. RY ( 3) C 20 0.00187 1.04571 239. RY ( 4) C 20 0.00148 2.00350 240. RY ( 5) C 20 0.00045 1.33777 241. RY ( 6) C 20 0.00011 1.98732 242. RY ( 7) C 20 0.00008 2.57848 243. RY ( 8) C 20 0.00002 2.24773 244. RY ( 9) C 20 0.00001 1.79073 245. RY (10) C 20 0.00000 2.20149 246. RY ( 1) O 21 0.00278 1.24671 247. RY ( 2) O 21 0.00057 1.03636 248. RY ( 3) O 21 0.00028 1.95413 249. RY ( 4) O 21 0.00011 1.25379 250. RY ( 5) O 21 0.00003 3.03159 251. RY ( 6) O 21 0.00001 2.10861 252. RY ( 7) O 21 0.00001 1.88090 253. RY ( 8) O 21 0.00000 2.06171 254. RY ( 9) O 21 0.00000 1.85849 255. RY (10) O 21 0.00000 3.07750 256. RY ( 1) H 22 0.00259 0.71431 257. RY ( 1) H 23 0.00208 0.68567 258. RY ( 1) H 24 0.00077 0.57502 259. RY ( 1) H 25 0.00078 0.56844 260. RY ( 1) H 26 0.00107 0.57955 ------------------------------- Total Lewis 104.48892 ( 96.7490%) Valence non-Lewis 3.33912 ( 3.0918%) Rydberg non-Lewis 0.17195 ( 0.1592%) ------------------------------- Total unit 1 108.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 21 2 END BOND S 1 2 S 1 6 D 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 D 6 7 S 7 8 S 7 20 S 8 9 D 8 15 S 9 10 D 9 12 S 10 11 S 12 13 S 12 19 D 13 14 S 13 18 S 14 15 S 14 17 S 15 16 D 20 21 S 20 22 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 8 initial TOPO matrices: NLS = 1; NBI = 7; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/4 0.07838093 4 30 0 287 0 2.000 1.316 2 82/294 0.07667112 89 982 0 277 0 0.114 0.040 3 140/594 0.07660498 131 388 0 870 0 0.026 0.011 QPNRT(140/594): D(0)=0.10808439; D(w)=0.07660498; dbmax=0.026; dbrms=0.011 Timing(sec): search=42.29; Gram matrix=18.89; minimize=1.78; other=0.82 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 2. C 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 2 0 1 0 0 0 0 0 1 0 0 9. C 0 0 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 10. C 1 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 12. C 0 0 0 0 0 0 0 0 1 0 0 0 2 0 0 0 0 13. C 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 14. C 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 0 1 15. C 0 0 0 0 0 0 0 1 0 0 0 0 0 2 0 1 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 19. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 20. C 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 21. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 25. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 ---- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 0 2. C 0 0 0 0 0 0 0 0 1 3. C 0 0 0 0 0 0 0 1 0 4. C 0 0 0 0 0 0 1 0 0 5. C 0 0 0 0 0 1 0 0 0 6. C 0 0 0 0 0 0 0 0 0 7. C 0 0 1 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 9. C 0 0 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 12. C 0 1 0 0 0 0 0 0 0 13. C 1 0 0 0 0 0 0 0 0 14. C 0 0 0 0 0 0 0 0 0 15. C 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 0 19. H 0 0 0 0 0 0 0 0 0 20. C 0 0 0 2 1 0 0 0 0 21. O 0 0 2 2 0 0 0 0 0 22. H 0 0 1 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 3.73 2 3.66 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15) 3 3.08 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 4 2.92 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- C 10) 5 2.90 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 7- C 8), C 7- C 20, C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), ( C 20- O 21), O 21 6 2.83 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 20- O 21, ( C 20- H 22), ( O 21), H 22 7 2.45 ( C 7- C 8), C 7- C 20, ( C 20- O 21), O 21 8 2.35 ( C 7- C 20), C 20- O 21, C 7, ( O 21) 9 2.10 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 20- O 21, ( C 20- H 22), ( O 21), H 22 10 2.09 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 7- C 8), C 7- C 20, C 8- C 9, ( C 9- C 10), ( C 20- O 21), O 21 11 1.80 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 7- C 8), C 7- C 20, ( C 20- O 21), O 21 12 1.77 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 20), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 20- O 21, C 7, ( O 21) 13 1.70 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 7- C 20), C 20- O 21, C 7, ( O 21) 14 1.70 ( C 7- C 8), C 7- C 20, ( C 20- O 21), C 8 15 1.59 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 10 16 1.45 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 7- C 8), C 7- C 20, C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), ( C 20- O 21), C 6 17 1.45 ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10 18 1.36 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), ( C 8- C 9), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 8, C 9 19 1.18 C 20- O 21, ( C 20- H 22), ( O 21), H 22 20 1.16 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- C 9), C 8- C 15, ( C 9- C 10), ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 8, C 9 21 1.16 C 3- C 4, ( C 3- H 25), ( C 4- C 5), H 25 22 1.09 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 24), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), H 24 23 1.06 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 24 1.05 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 7- C 8), C 7- C 20, ( C 20- O 21), C 8 25 0.98 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), ( C 6- C 7), C 6, C 7 26 0.98 ( C 1- C 6), ( C 1- C 10), C 1, C 6 27 0.94 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 5- O 21, ( C 5- H 23), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), ( O 21), H 23 28 0.94 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 20), C 8- C 9, ( C 9- C 10), C 20- O 21, C 7, ( O 21) 29 0.92 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- C 9, ( C 8- C 15), ( C 9- C 10), C 8, C 15 30 0.90 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 23), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 3 31 0.89 ( C 6- C 7), C 7- C 20, ( C 20- H 22), C 6 32 0.87 ( C 8- C 15), ( C 14- C 15), C 14, C 15 33 0.86 ( C 1- C 2), ( C 1- C 6), C 1- C 10, C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 10- H 11), ( C 12- C 13), C 13- C 14, ( C 14- C 15), H 11 34 0.84 ( C 13- C 14), C 14- C 15, ( C 15- H 16), H 16 35 0.84 ( C 1- C 2), ( C 1- C 2), C 1- C 6, ( C 1- C 10), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 1, C 2 36 0.84 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- C 15, C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), ( C 14- C 15), C 7 37 0.84 C 12- C 13, ( C 12- H 19), ( C 13- C 14), C 14 38 0.83 ( C 1- C 2), ( C 1- C 2), C 1- C 10, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 2, C 3 39 0.82 ( C 1- C 2), C 1- C 10, ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 3, C 4 40 0.82 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 7 41 0.81 ( C 1- C 2), C 1- C 10, C 2- C 3, C 2- C 3, ( C 2- H 26), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 4 42 0.81 ( C 1- C 2), C 1- C 10, C 2- C 3, C 2- C 3, ( C 2- H 26), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), H 26 43 0.79 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10 44 0.78 ( C 13- C 14), C 14- C 15, ( C 15- H 16), C 13 45 0.77 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), ( C 9- C 10), C 9- C 12, C 9- C 12, ( C 12- C 13), ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 10 46 0.75 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- C 10), ( C 9- C 10), ( C 9- C 12), C 9, C 12 47 0.75 ( C 2- C 3), C 3- C 4, ( C 4- H 24), C 2 48 0.74 C 1- C 2, ( C 1- C 10), ( C 2- C 3), C 10 49 0.73 ( C 12- C 13), ( C 13- C 14), C 13, C 14 50 0.72 ( C 8- C 15), C 14- C 15, ( C 14- H 17), H 17 51 0.72 ( C 13- C 14), ( C 14- C 15), C 13, C 14 52 0.72 ( C 1- C 6), ( C 6- C 7), C 1, C 6 53 0.71 ( C 1- C 2), ( C 1- C 2), C 1- C 10, C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 2 54 0.71 C 3- C 4, ( C 3- H 25), ( C 4- C 5), C 5 55 0.68 C 7- C 8, ( C 7- C 20), ( C 8- C 9), C 20 56 0.67 ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 7 57 0.67 ( C 8- C 9), C 9- C 10, ( C 10- H 11), C 8 58 0.66 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- C 9), C 8- C 15, ( C 9- C 10), C 9- C 12, C 9- C 12, ( C 12- C 13), ( C 12- H 19), C 13- C 14, ( C 14- C 15), H 19 59 0.66 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- C 10), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5 60 0.66 C 12- C 13, ( C 12- H 19), ( C 13- C 14), H 19 61 0.64 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 7- C 8), C 7- C 20, C 8- C 9, ( C 9- C 10), ( C 20- O 21), C 6 62 0.64 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- C 9, ( C 8- C 15), ( C 9- C 10), C 7, C 8 63 0.61 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- C 10), ( C 9- C 10), ( C 9- C 12), C 9, C 10 64 0.59 ( C 9- C 12), C 12- C 13, ( C 13- H 18), C 9 65 0.59 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), ( C 6- C 7), C 5, C 6 66 0.59 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- C 10), ( C 9- C 12), ( C 12- C 13), C 12, C 13 67 0.57 ( C 1- C 6), ( C 1- C 10), C 1, C 10 68 0.56 ( C 15- H 16), H 16- H 22, ( C 20- H 22), C 20 69 0.56 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), ( C 12- C 13), C 13- C 14, C 13- C 14, ( C 14- C 15), ( C 14- H 17), H 17 70 0.55 ( C 1- C 2), ( C 1- C 6), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 1, C 6 71 0.54 ( C 1- C 2), ( C 1- C 2), C 1- C 6, ( C 1- C 10), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 1, C 10 72 0.54 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), ( C 12- C 13), C 13- C 14, C 13- C 14, ( C 14- C 15), ( C 14- H 17), C 12 73 0.53 ( C 1- C 10), C 9- C 10, ( C 9- C 12), C 12 74 0.53 ( C 1- C 2), ( C 1- C 6), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- C 20), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 20 75 0.53 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 20- O 21, ( C 20- H 22), ( O 21), H 22 76 0.52 ( C 8- C 15), C 14- C 15, ( C 14- H 17), C 8 77 0.52 ( C 8- C 9), ( C 9- C 12), C 9, C 12 78 0.52 ( C 9- C 12), ( C 12- C 13), C 12, C 13 79 0.51 ( C 8- C 9), C 9- C 10, ( C 10- H 11), H 11 80 0.49 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, C 13- C 14, ( C 13- H 18), ( C 14- C 15), ( C 14- C 15), H 18 81 0.49 ( C 1- C 2), ( C 1- C 2), ( C 1- C 6), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 1, C 6 82 0.48 ( C 1- C 2), ( C 1- C 6), C 1- C 10, C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 10- H 11), ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 6 83 0.47 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- C 10), ( C 9- C 12), C 12- C 13, ( C 13- H 18), H 18 84 0.44 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 5- O 21, ( C 5- H 23), ( O 21), H 23 85 0.44 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 5 86 0.43 ( C 1- C 2), ( C 1- C 2), C 1- C 10, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 25), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), H 25 87 0.41 ( C 6- C 7), C 7- C 8, ( C 8- C 15), C 15 88 0.40 ( C 9- C 12), C 12- C 13, ( C 13- H 18), H 18 89 0.39 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 8- C 15), ( C 9- C 10), ( C 9- C 10), C 15 90 0.38 ( C 1- C 2), ( C 1- C 2), ( C 1- C 6), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 1, C 2 91 0.38 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- C 9), C 8- C 15, ( C 9- C 10), ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 9, C 10 92 0.38 ( C 1- C 2), ( C 1- C 2), C 1- C 10, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 25), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 1 93 0.37 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 23), C 3 94 0.36 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 24), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- C 10), H 24 95 0.35 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, C 13- C 14, ( C 13- H 18), ( C 14- C 15), ( C 14- C 15), C 15 96 0.34 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- C 7), C 7 97 0.33 C 1- C 2, ( C 1- C 6), ( C 2- H 26), H 26 98 0.33 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 99 0.32 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 5 100 0.29 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), ( C 15- H 16), H 16- H 22, ( C 20- H 22), C 20 101 0.24 ( C 1- C 2), ( C 1- C 2), C 1- C 6, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 2, C 3 102 0.24 ( C 1- C 2), C 1- C 6, ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3, C 4 103 0.23 ( C 8- C 9), ( C 8- C 15), C 8, C 9 104 0.23 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 9- C 10), ( C 9- C 12), C 7 105 0.23 ( C 8- C 15), ( C 14- C 15), C 8, C 15 106 0.23 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 26), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 4 107 0.23 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 26), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), H 26 108 0.22 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 15), ( C 14- C 15), C 14, C 15 109 0.20 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 5- O 21, ( C 5- H 23), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- C 10), ( O 21), H 23 110 0.20 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 23), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), H 23 111 0.19 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 13- C 14), C 14- C 15, ( C 15- H 16), H 16 112 0.19 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 12- C 13, ( C 12- H 19), ( C 13- C 14), C 14 113 0.17 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 9- C 10), ( C 9- C 12), C 12 114 0.16 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 23), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 3 115 0.14 ( C 1- C 6), ( C 6- C 7), C 6, C 7 116 0.13 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- C 9), C 8- C 15, C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), ( C 15- H 16), H 16 117 0.13 ( C 1- C 2), ( C 1- C 6), C 1- C 10, C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- C 10), ( C 10- H 11), H 11 118 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 13- C 14), C 14- C 15, ( C 15- H 16), C 13 119 0.12 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- C 15, C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), ( C 14- C 15), C 14 120 0.11 ( C 2- C 3), C 3- C 4, ( C 4- H 24), H 24 121 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- C 7), C 7- C 8, ( C 8- C 15), C 15 122 0.10 ( C 1- C 2), C 1- C 10, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 24), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 15, ( C 9- C 10), C 9- C 12, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 6 others 0.91 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0545 1.3045 0.0000 0.0000 0.0000 1.1303 0.0000 0.0000 0.0000 c --- 1.2675 0.0000 0.0000 0.0000 1.1180 0.0000 0.0000 0.0000 i --- 0.0371 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 0.0000 2. C t 1.3045 0.0386 1.6445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.2675 --- 1.6146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0371 --- 0.0299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.6445 0.0374 1.3241 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.6146 --- 1.2928 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0299 --- 0.0313 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.3241 0.0330 1.6531 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.2928 --- 1.6212 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0313 --- 0.0319 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.6531 0.0280 1.3092 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.6212 --- 1.2725 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0319 --- 0.0367 0.0000 0.0000 0.0000 6. C t 1.1303 0.0000 0.0000 0.0000 1.3092 0.0805 1.3578 0.0000 0.0000 c 1.1180 0.0000 0.0000 0.0000 1.2725 --- 1.3192 0.0000 0.0000 i 0.0123 0.0000 0.0000 0.0000 0.0367 --- 0.0386 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.3578 0.1176 1.3671 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3192 --- 1.3237 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0386 --- 0.0434 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3671 0.0851 1.1259 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3237 --- 1.1165 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0434 --- 0.0094 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1259 0.0567 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1165 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 --- 10. C t 1.4446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4444 c 1.3883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3864 i 0.0563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0581 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3034 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2596 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0438 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3002 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2609 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0392 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0697 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9561 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1136 0.0000 0.0000 21. O t 0.0000 0.0000 0.0000 0.0000 0.0159 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0155 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.9669 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6945 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2725 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.9754 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7377 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2378 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.9745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 1.4446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.3002 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.2609 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 0.0000 9. C t 1.4444 0.0000 1.3034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3864 0.0000 1.2596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0581 0.0000 0.0438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0745 0.9734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9734 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7408 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2326 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0362 1.6511 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 1.6142 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 1.6511 0.0361 1.3098 0.0000 0.0000 0.0000 0.9766 c 0.0000 0.0000 1.6142 --- 1.2865 0.0000 0.0000 0.0000 0.7375 i 0.0000 0.0000 0.0370 --- 0.0233 0.0000 0.0000 0.0000 0.2391 14. C t 0.0000 0.0000 0.0000 1.3098 0.0390 1.6502 0.0000 0.9759 0.0000 c 0.0000 0.0000 0.0000 1.2865 --- 1.6065 0.0000 0.7377 0.0000 i 0.0000 0.0000 0.0000 0.0233 --- 0.0437 0.0000 0.2381 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 1.6502 0.0355 0.9706 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.6065 --- 0.7374 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0437 --- 0.2331 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9706 0.0120 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7374 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2331 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.9759 0.0000 0.0000 0.0135 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7377 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2381 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.9766 0.0000 0.0000 0.0000 0.0000 0.0135 c 0.0000 0.0000 0.0000 0.7375 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2391 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9745 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7418 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2327 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9732 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7362 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2370 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9754 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7377 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2378 0.0000 0.0000 5. C t 0.0000 0.0000 0.0159 0.0000 0.9669 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0004 0.0000 0.6945 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0155 0.0000 0.2725 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 1.0697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0085 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0209 1.9932 0.9163 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 1.2850 0.7539 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.7081 0.1624 0.0000 0.0000 0.0000 0.0000 21. O t 0.0000 1.9932 1.9417 0.0000 0.0009 0.0000 0.0000 0.0000 c 0.0000 1.2850 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.7081 --- 0.0000 0.0008 0.0000 0.0000 0.0000 22. H t 0.0000 0.9163 0.0000 0.0664 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7539 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1624 0.0000 --- 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0009 0.0000 0.0179 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0008 0.0000 --- 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0144 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8795 3.7738 0.1057 7.8679 2. C 3.9236 3.6239 0.2997 7.9244 3. C 3.9418 3.6436 0.2982 7.9584 4. C 3.9526 3.6517 0.3010 7.9713 5. C 3.9451 3.5886 0.3565 7.9462 6. C 3.7973 3.7098 0.0875 7.7555 7. C 3.7946 3.5990 0.1955 7.8244 8. C 3.7932 3.7011 0.0920 7.7565 9. C 3.8737 3.7625 0.1113 7.8609 10. C 3.8624 3.5155 0.3470 7.8738 11. H 0.9734 0.7408 0.2326 1.9768 12. C 3.9308 3.6156 0.3153 7.9340 13. C 3.9375 3.6381 0.2994 7.9472 14. C 3.9358 3.6307 0.3051 7.9497 15. C 3.9209 3.6049 0.3160 7.9127 16. H 0.9790 0.7409 0.2381 1.9820 17. H 0.9759 0.7377 0.2381 1.9788 18. H 0.9766 0.7375 0.2391 1.9802 19. H 0.9763 0.7418 0.2345 1.9789 20. C 3.9791 2.9950 0.9841 8.0000 21. O 2.0099 1.2854 0.7245 7.9032 22. H 0.9247 0.7573 0.1674 1.9822 23. H 0.9678 0.6945 0.2733 1.9714 24. H 0.9754 0.7377 0.2378 1.9822 25. H 0.9732 0.7362 0.2370 1.9783 26. H 0.9745 0.7418 0.2327 1.9779 $NRTSTR STR ! Wgt=3.73%; rhoNL=3.48703; D(0)=0.11583 LONE 21 2 END BOND D 1 2 S 1 6 S 1 10 S 2 3 S 2 26 D 3 4 S 3 25 S 4 5 S 4 24 D 5 6 S 5 23 S 6 7 D 7 8 S 7 20 S 8 9 S 8 15 D 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 D 20 21 S 20 22 END END STR ! Wgt=3.66%; rhoNL=3.51108; D(0)=0.11622 LONE 21 2 END BOND S 1 2 S 1 6 D 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 D 6 7 S 7 8 S 7 20 S 8 9 D 8 15 S 9 10 D 9 12 S 10 11 S 12 13 S 12 19 D 13 14 S 13 18 S 14 15 S 14 17 S 15 16 D 20 21 S 20 22 END END STR ! Wgt=3.08%; rhoNL=3.03638; D(0)=0.10808 LONE 21 2 END BOND S 1 2 D 1 6 S 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 S 6 7 D 7 8 S 7 20 S 8 9 S 8 15 D 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 D 20 21 S 20 22 END END STR ! Wgt=2.92%; rhoNL=3.04494; D(0)=0.10824 LONE 21 2 END BOND S 1 2 S 1 6 D 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 D 6 7 S 7 8 S 7 20 D 8 9 S 8 15 S 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 D 20 21 S 20 22 END END STR ! Wgt=2.90%; rhoNL=4.39552; D(0)=0.13004 LONE 21 3 END BOND S 1 2 S 1 6 D 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 S 6 7 S 7 8 D 7 20 S 8 9 D 8 15 S 9 10 D 9 12 S 10 11 S 12 13 S 12 19 D 13 14 S 13 18 S 14 15 S 14 17 S 15 16 S 20 21 S 20 22 END END STR ! Wgt=2.83%; rhoNL=4.60193; D(0)=0.13305 LONE 21 1 22 1 END BOND S 1 2 S 1 6 D 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 D 6 7 S 7 8 S 7 20 S 8 9 D 8 15 S 9 10 D 9 12 S 10 11 S 12 13 S 12 19 D 13 14 S 13 18 S 14 15 S 14 17 S 15 16 T 20 21 END END STR ! Wgt=2.45%; rhoNL=4.37696; D(0)=0.12976 LONE 21 3 END BOND D 1 2 S 1 6 S 1 10 S 2 3 S 2 26 D 3 4 S 3 25 S 4 5 S 4 24 D 5 6 S 5 23 S 6 7 S 7 8 D 7 20 S 8 9 S 8 15 D 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 S 20 21 S 20 22 END END STR ! Wgt=2.35%; rhoNL=4.42563; D(0)=0.13048 LONE 7 1 21 1 END BOND D 1 2 S 1 6 S 1 10 S 2 3 S 2 26 D 3 4 S 3 25 S 4 5 S 4 24 D 5 6 S 5 23 S 6 7 D 7 8 S 8 9 S 8 15 D 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 T 20 21 S 20 22 END END STR ! Wgt=2.10%; rhoNL=4.13580; D(0)=0.12614 LONE 21 1 22 1 END BOND S 1 2 S 1 6 D 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 D 6 7 S 7 8 S 7 20 D 8 9 S 8 15 S 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 T 20 21 END END STR ! Wgt=2.09%; rhoNL=3.92939; D(0)=0.12295 LONE 21 3 END BOND S 1 2 S 1 6 D 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 S 6 7 S 7 8 D 7 20 D 8 9 S 8 15 S 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 S 20 21 S 20 22 END END STR ! Wgt=1.80%; rhoNL=3.92631; D(0)=0.12290 LONE 21 3 END BOND S 1 2 D 1 6 S 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 S 6 7 S 7 8 D 7 20 S 8 9 S 8 15 D 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 S 20 21 S 20 22 END END STR ! Wgt=1.77%; rhoNL=4.44969; D(0)=0.13084 LONE 7 1 21 1 END BOND S 1 2 S 1 6 D 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 D 6 7 S 7 8 S 8 9 D 8 15 S 9 10 D 9 12 S 10 11 S 12 13 S 12 19 D 13 14 S 13 18 S 14 15 S 14 17 S 15 16 T 20 21 S 20 22 END END STR ! Wgt=1.70%; rhoNL=3.97499; D(0)=0.12366 LONE 7 1 21 1 END BOND S 1 2 D 1 6 S 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 S 6 7 D 7 8 S 8 9 S 8 15 D 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 T 20 21 S 20 22 END END STR ! Wgt=1.70%; rhoNL=4.76609; D(0)=0.13541 LONE 8 1 21 2 END BOND D 1 2 S 1 6 S 1 10 S 2 3 S 2 26 D 3 4 S 3 25 S 4 5 S 4 24 D 5 6 S 5 23 S 6 7 S 7 8 D 7 20 S 8 9 S 8 15 D 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 S 20 21 S 20 22 END END STR ! Wgt=1.59%; rhoNL=4.26092; D(0)=0.12803 LONE 10 1 21 2 END BOND S 1 2 D 1 6 S 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 S 6 7 S 7 8 S 7 20 S 8 9 D 8 15 S 9 10 D 9 12 S 10 11 S 12 13 S 12 19 D 13 14 S 13 18 S 14 15 S 14 17 S 15 16 D 20 21 S 20 22 END END STR ! Wgt=1.45%; rhoNL=4.78668; D(0)=0.13570 LONE 6 1 21 2 END BOND S 1 2 S 1 6 D 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 S 6 7 S 7 8 D 7 20 S 8 9 D 8 15 S 9 10 D 9 12 S 10 11 S 12 13 S 12 19 D 13 14 S 13 18 S 14 15 S 14 17 S 15 16 S 20 21 S 20 22 END END STR ! Wgt=1.45%; rhoNL=4.24544; D(0)=0.12780 LONE 10 1 21 2 END BOND D 1 2 S 1 6 S 1 10 S 2 3 S 2 26 D 3 4 S 3 25 S 4 5 S 4 24 D 5 6 S 5 23 S 6 7 S 7 8 S 7 20 D 8 9 S 8 15 S 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 D 20 21 S 20 22 END END STR ! Wgt=1.36%; rhoNL=5.38533; D(0)=0.14393 LONE 8 1 9 1 21 2 END BOND S 1 2 S 1 6 D 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 D 6 7 S 7 20 D 8 15 S 9 10 D 9 12 S 10 11 S 12 13 S 12 19 D 13 14 S 13 18 S 14 15 S 14 17 S 15 16 D 20 21 S 20 22 END END STR ! Wgt=1.18%; rhoNL=4.57792; D(0)=0.13271 LONE 21 1 22 1 END BOND D 1 2 S 1 6 S 1 10 S 2 3 S 2 26 D 3 4 S 3 25 S 4 5 S 4 24 D 5 6 S 5 23 S 6 7 D 7 8 S 7 20 S 8 9 S 8 15 D 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 T 20 21 END END STR ! Wgt=1.16%; rhoNL=5.37945; D(0)=0.14385 LONE 8 1 9 1 21 2 END BOND S 1 2 S 1 6 D 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 D 6 7 S 7 8 S 7 20 D 8 15 D 9 12 S 10 11 S 12 13 S 12 19 D 13 14 S 13 18 S 14 15 S 14 17 S 15 16 D 20 21 S 20 22 END END STR ! Wgt=1.16%; rhoNL=5.43327; D(0)=0.14457 LONE 21 2 25 1 END BOND D 1 2 S 1 6 S 1 10 S 2 3 S 2 26 T 3 4 S 4 24 D 5 6 S 5 23 S 6 7 D 7 8 S 7 20 S 8 9 S 8 15 D 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 D 20 21 S 20 22 END END STR ! Wgt=1.09%; rhoNL=5.44454; D(0)=0.14472 LONE 21 2 24 1 END BOND S 1 2 S 1 6 D 1 10 D 2 3 S 2 26 S 3 4 S 3 25 T 4 5 S 5 23 D 6 7 S 7 8 S 7 20 S 8 9 D 8 15 S 9 10 D 9 12 S 10 11 S 12 13 S 12 19 D 13 14 S 13 18 S 14 15 S 14 17 S 15 16 D 20 21 S 20 22 END END STR ! Wgt=1.06%; rhoNL=5.39643; D(0)=0.14408 LONE 4 1 21 2 END BOND D 1 2 S 1 6 S 1 10 S 2 3 S 2 26 D 3 4 S 3 25 S 4 24 T 5 6 S 5 23 D 7 8 S 7 20 S 8 9 S 8 15 D 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 D 20 21 S 20 22 END END STR ! Wgt=1.05%; rhoNL=4.31545; D(0)=0.12885 LONE 8 1 21 2 END BOND S 1 2 D 1 6 S 1 10 D 2 3 S 2 26 S 3 4 S 3 25 D 4 5 S 4 24 S 5 6 S 5 23 S 6 7 S 7 8 D 7 20 S 8 9 S 8 15 D 9 10 S 9 12 S 10 11 D 12 13 S 12 19 S 13 14 S 13 18 D 14 15 S 14 17 S 15 16 S 20 21 S 20 22 END END $END NBO analysis completed in 66.28 CPU seconds (67 wall seconds) Maximum scratch memory used by NBO was 56648950 words (432.20 MB) Maximum scratch memory used by G16NBO was 111776 words (0.85 MB) Opening RunExU unformatted file "/scratch/webmo-13362/485129/Gau-24622.EUF" Read unf file /scratch/webmo-13362/485129/Gau-24622.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C15H10O 9-anthraldehyde C1 NAtoms= 26 NBasis= 260 NBsUse= 260 ICharg= 0 Multip= 1 NE= 108 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 26 LenBuf= 4000 NRI=1 N= 26 Recovered energy= -652.845693159 dipole= -0.657205406877 -1.233871024933 0.066617894456 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C15H10O1\BESSELMAN\02-Jun-2020 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C15H10O 9-anthraldehyde C1\\0,1\C\C,1,1.428845132\C,2,1.36829973,1,1 20.8495719\C,3,1.420932916,2,119.4574897,1,0.07964803,0\C,4,1.37369750 1,3,121.5014554,2,-0.04176453,0\C,1,1.444918857,2,120.0572453,3,-0.049 29605,0\C,6,1.42866324,1,119.1405538,2,-179.3037299,0\C,7,1.429609148, 6,120.274333,1,-2.13281007,0\C,8,1.445479574,7,119.291078,6,2.38759262 ,0\C,1,1.396962489,2,120.3817902,3,-179.8364709,0\H,10,1.088448399,1,1 18.8665198,2,0.24854644,0\C,9,1.429377064,10,120.382528,1,178.8923429, 0\C,12,1.367546294,9,121.0621841,10,-178.79602,0\C,13,1.421066735,12,1 19.2903558,9,0.55102193,0\C,8,1.434010432,9,116.3684103,10,177.7320774 ,0\H,15,1.082256129,8,120.3807097,9,-176.9640834,0\H,14,1.086666469,15 ,119.3030928,8,-179.8780148,0\H,13,1.086118732,14,119.9705451,15,179.9 515954,0\H,12,1.087301548,9,118.109444,10,0.77416216,0\C,7,1.479998319 ,6,121.4274922,1,175.2267503,0\O,20,1.222705563,7,127.4083564,6,12.547 73264,0\H,20,1.104931887,7,114.7095893,6,-165.8332588,0\H,5,1.07993282 2,6,118.4933058,1,179.4898663,0\H,4,1.086873969,5,119.2218511,6,179.84 55993,0\H,3,1.086424294,4,119.9708667,5,179.9544886,0\H,2,1.087346062, 1,118.2357742,6,179.9681436,0\\Version=ES64L-G16RevC.01\State=1-A\HF=- 652.8456932\RMSD=3.951e-09\Dipole=-1.3906866,0.047909,0.1499671\Quadru pole=-3.2746632,-5.6197763,8.8944395,0.3697556,3.2041867,0.074239\PG=C 01 [X(C15H10O1)]\\@ The archive entry for this job was punched. HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 19 minutes 27.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 43.4 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 05:17:32 2020.