Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556550/Gau-2748.inp" -scrdir="/scratch/webmo-13362/556550/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2749. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) 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; -------------------------------- C16H13O2N 3,5-diarylisoxazole Cs -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 O 13 B13 12 A12 11 D11 0 N 11 B14 12 A13 13 D12 0 C 13 B15 12 A14 11 D13 0 C 16 B16 13 A15 12 D14 0 C 17 B17 16 A16 13 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 H 21 B21 20 A20 19 D19 0 H 20 B22 19 A21 18 D20 0 H 19 B23 18 A22 17 D21 0 H 18 B24 17 A23 16 D22 0 H 17 B25 16 A24 21 D23 0 H 12 B26 11 A25 15 D24 0 H 5 B27 4 A26 3 D25 0 H 4 B28 3 A27 8 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.41973 B2 1.36293 B3 1.40165 B4 1.39299 B5 1.4018 B6 1.4054 B7 1.38738 B8 1.08537 B9 1.08609 B10 1.47166 B11 1.42756 B12 1.36726 B13 1.35477 B14 1.32273 B15 1.46189 B16 1.40515 B17 1.39294 B18 1.39631 B19 1.39713 B20 1.39196 B21 1.08615 B22 1.08653 B23 1.08649 B24 1.08654 B25 1.08469 B26 1.07867 B27 1.08508 B28 1.08393 B29 1.09143 B30 1.09784 B31 1.09784 A1 118.35407 A2 124.76657 A3 119.7755 A4 121.37691 A5 118.08293 A6 121.13758 A7 121.24236 A8 120.08306 A9 120.6961 A10 128.55501 A11 104.65318 A12 108.86531 A13 110.91239 A14 133.738 A15 120.62438 A16 120.28198 A17 120.36975 A18 119.6708 A19 120.21814 A20 119.68309 A21 120.14603 A22 120.19766 A23 119.53769 A24 119.37679 A25 127.87723 A26 119.63162 A27 121.00281 A28 105.86048 A29 111.54686 A30 111.54686 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 0. D12 0. D13 180. D14 180. D15 180. D16 0. D17 0. D18 0. D19 180. D20 180. D21 180. D22 180. D23 180. D24 180. D25 180. D26 180. D27 180. D28 -61.20559 D29 61.20559 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419728 3 6 0 1.199417 0.000000 2.067008 4 6 0 2.449629 0.000000 1.433306 5 6 0 3.613301 0.000000 2.199008 6 6 0 3.565155 0.000000 3.599979 7 6 0 2.303227 0.000000 4.218593 8 6 0 1.136355 0.000000 3.468101 9 1 0 0.160915 0.000000 3.944065 10 1 0 2.228063 0.000000 5.302077 11 6 0 4.804071 0.000000 4.394260 12 6 0 4.950583 0.000000 5.814287 13 6 0 6.301882 0.000000 6.022573 14 8 0 6.930126 0.000000 4.822273 15 7 0 5.984690 0.000000 3.797808 16 6 0 7.139873 0.000000 7.220440 17 6 0 8.540978 0.000000 7.113833 18 6 0 9.332611 0.000000 8.259954 19 6 0 8.742570 0.000000 9.525465 20 6 0 7.350081 0.000000 9.639304 21 6 0 6.553844 0.000000 8.497575 22 1 0 5.472177 0.000000 8.596180 23 1 0 6.882788 0.000000 10.620219 24 1 0 9.362725 0.000000 10.417580 25 1 0 10.414854 0.000000 8.163454 26 1 0 8.999827 0.000000 6.130980 27 1 0 4.171621 0.000000 6.560447 28 1 0 4.579916 0.000000 1.706000 29 1 0 2.527570 0.000000 0.352181 30 1 0 -1.049881 0.000000 -0.298284 31 1 0 0.491842 0.894864 -0.403196 32 1 0 0.491842 -0.894864 -0.403196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419728 0.000000 3 C 2.389796 1.362928 0.000000 4 C 2.838141 2.449666 1.401645 0.000000 5 C 4.229844 3.696379 2.417490 1.392994 0.000000 6 C 5.066575 4.178974 2.818993 2.436980 1.401798 7 C 4.806389 3.624706 2.418204 2.789132 2.407284 8 C 3.649525 2.342464 1.402512 2.421793 2.783138 9 H 3.947346 2.529460 2.145187 3.397370 3.868357 10 H 5.751199 4.476260 3.394670 3.875111 3.398223 11 C 6.510655 5.650393 4.290645 3.782942 2.497412 12 C 7.636374 6.619699 5.302202 5.044578 3.854680 13 C 8.716944 7.803839 6.456132 5.991764 4.674197 14 O 8.442805 7.720360 6.358657 5.617825 4.228812 15 N 7.088008 6.439859 5.088665 4.252943 2.860008 16 C 10.154435 9.199242 7.864279 7.449115 6.136081 17 C 11.115527 10.265045 8.908926 8.329041 6.959706 18 C 12.462924 11.570926 10.222594 9.694255 8.333401 19 C 12.929309 11.922060 10.607909 10.251056 8.943510 20 C 12.121876 11.026564 9.755528 9.557868 8.325955 21 C 10.731339 9.646180 8.367919 8.169974 6.951168 22 H 10.190144 9.024754 7.802984 7.774481 6.661773 23 H 12.655506 11.490074 10.269281 10.200602 9.033623 24 H 14.006663 12.985452 11.677828 11.336141 10.029995 25 H 13.232957 12.407539 11.049476 10.427833 9.046310 26 H 10.889710 10.158384 8.795582 8.060598 6.668963 27 H 7.774438 6.620379 5.387485 5.408589 4.397029 28 H 4.887337 4.588854 3.399721 2.147669 1.085082 29 H 2.551987 2.743768 2.169014 1.083930 2.142331 30 H 1.091432 2.013409 3.264039 3.904481 5.289776 31 H 1.097842 2.089436 2.720910 2.829567 4.161220 32 H 1.097842 2.089436 2.720910 2.829567 4.161220 6 7 8 9 10 6 C 0.000000 7 C 1.405399 0.000000 8 C 2.432378 1.387381 0.000000 9 H 3.421586 2.159830 1.085369 0.000000 10 H 2.164476 1.086089 2.134313 2.473318 0.000000 11 C 1.471664 2.507007 3.782844 4.664931 2.731291 12 C 2.612005 3.091073 4.478048 5.141853 2.770284 13 C 3.654947 4.386751 5.762637 6.483184 4.137042 14 O 3.580088 4.666115 5.949921 6.825941 4.726479 15 N 2.427609 3.705433 4.859532 5.825612 4.046613 16 C 5.087862 5.692472 7.079708 7.709766 5.273139 17 C 6.091468 6.876915 8.253472 8.959515 6.567751 18 C 7.414777 8.108320 9.494233 10.136416 7.695690 19 C 7.868736 8.344342 9.723485 10.237033 7.763749 20 C 7.127349 7.406406 8.757518 9.171688 6.711676 21 C 5.737482 6.031371 7.392211 7.848821 5.378065 22 H 5.347780 5.404213 6.715396 7.060573 4.623352 23 H 7.764693 7.871036 9.174654 9.473892 7.067468 24 H 8.949386 9.394890 10.768863 11.250765 8.779053 25 H 8.230654 9.020001 10.398888 11.088125 8.672428 26 H 5.995133 6.964315 8.302114 9.105436 6.822306 27 H 3.021948 2.995860 4.333063 4.788656 2.315364 28 H 2.148696 3.390640 3.868218 4.953434 4.296858 29 H 3.409512 3.872914 3.412394 4.301474 4.958949 30 H 6.041110 5.625434 4.354915 4.411751 6.489142 31 H 5.125568 5.044088 4.025310 4.450726 6.030372 32 H 5.125568 5.044088 4.025310 4.450726 6.030372 11 12 13 14 15 11 C 0.000000 12 C 1.427565 0.000000 13 C 2.212429 1.367257 0.000000 14 O 2.168710 2.214200 1.354774 0.000000 15 N 1.322731 2.266179 2.247264 1.394051 0.000000 16 C 3.666505 2.601972 1.461887 2.407322 3.612320 17 C 4.621748 3.818345 2.490864 2.801088 4.186960 18 C 5.954096 5.018313 3.767120 4.193994 5.578470 19 C 6.468465 5.305847 4.269334 5.040334 6.357040 20 C 5.830321 4.515346 3.765562 4.835302 5.998947 21 C 4.460818 3.125777 2.487794 3.694514 4.734105 22 H 4.254702 2.830369 2.704045 4.045737 4.825665 23 H 6.563812 5.179808 4.634199 5.798140 6.881270 24 H 7.553920 6.376309 5.355824 6.101229 7.431858 25 H 6.759268 5.947843 4.636799 4.827713 6.219744 26 H 4.540987 4.061609 2.700122 2.448750 3.812446 27 H 2.256625 1.078674 2.197116 3.260460 3.304451 28 H 2.697590 4.124975 4.647362 3.903159 2.519733 29 H 4.639058 5.975415 6.811665 6.274091 4.880986 30 H 7.502581 8.565576 9.695445 9.481594 8.140219 31 H 6.512425 7.703132 8.709067 8.340132 6.972847 32 H 6.512425 7.703132 8.709067 8.340132 6.972847 16 17 18 19 20 16 C 0.000000 17 C 1.405155 0.000000 18 C 2.426662 1.392938 0.000000 19 C 2.807451 2.420043 1.396305 0.000000 20 C 2.427981 2.792174 2.415167 1.397134 0.000000 21 C 1.405171 2.421455 2.788909 2.418074 1.391955 22 H 2.161914 3.408063 3.875048 3.399859 2.148169 23 H 3.409486 3.878703 3.401836 2.158072 1.086535 24 H 3.893941 3.404411 2.157836 1.086490 2.157881 25 H 3.408045 2.147816 1.086536 2.156759 3.401612 26 H 2.155539 1.084686 2.154826 3.404220 3.876854 27 H 3.040742 4.404261 5.433612 5.448386 4.425152 28 H 6.079674 6.703334 8.095828 8.858427 8.403043 29 H 8.273229 9.048813 10.432711 11.080405 10.464571 30 H 11.117701 12.121224 13.455095 13.870766 13.012110 31 H 10.154650 11.049665 12.410082 12.940386 12.193770 32 H 10.154650 11.049665 12.410082 12.940386 12.193770 21 22 23 24 25 21 C 0.000000 22 H 1.086151 0.000000 23 H 2.147981 2.467095 0.000000 24 H 3.402387 4.295796 2.488202 0.000000 25 H 3.875440 4.961583 4.302462 2.487581 0.000000 26 H 3.403470 4.303664 4.963378 4.301934 2.476540 27 H 3.070415 2.415710 4.881821 6.467228 6.445742 28 H 7.072615 6.947713 9.206874 9.938154 8.703173 29 H 9.086161 8.754097 11.153499 12.166824 11.100686 30 H 11.626855 11.029448 13.495961 14.941624 14.249251 31 H 10.806126 10.324402 12.773436 14.020790 13.139803 32 H 10.806126 10.324402 12.773436 14.020790 13.139803 26 27 28 29 30 26 H 0.000000 27 H 4.847269 0.000000 28 H 6.254284 4.871587 0.000000 29 H 8.676671 6.422263 2.458648 0.000000 30 H 11.930300 8.620109 5.975932 3.636105 0.000000 31 H 10.764852 7.926782 4.686345 2.348524 1.785693 32 H 10.764852 7.926782 4.686345 2.348524 1.785693 31 32 31 H 0.000000 32 H 1.789728 0.000000 Stoichiometry C16H13NO2 Framework group CS[SG(C16H11NO2),X(H2)] Deg. of freedom 60 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.709484 3.581344 0.000000 2 8 0 -5.372637 2.202155 0.000000 3 6 0 -4.053894 1.857932 0.000000 4 6 0 -2.989734 2.770167 0.000000 5 6 0 -1.677618 2.302423 0.000000 6 6 0 -1.391992 0.930033 0.000000 7 6 0 -2.471114 0.029676 0.000000 8 6 0 -3.782729 0.481884 0.000000 9 1 0 -4.617389 -0.211922 0.000000 10 1 0 -2.287062 -1.040704 0.000000 11 6 0 0.000000 0.452379 0.000000 12 6 0 0.479246 -0.892338 0.000000 13 6 0 1.841378 -0.774066 0.000000 14 8 0 2.166898 0.541019 0.000000 15 7 0 1.005392 1.311916 0.000000 16 6 0 2.939649 -1.738905 0.000000 17 6 0 4.275453 -1.302915 0.000000 18 6 0 5.316412 -2.228485 0.000000 19 6 0 5.043475 -3.597855 0.000000 20 6 0 3.717757 -4.038827 0.000000 21 6 0 2.673368 -3.118615 0.000000 22 1 0 1.645982 -3.471042 0.000000 23 1 0 3.496541 -5.102604 0.000000 24 1 0 5.857587 -4.317357 0.000000 25 1 0 6.344856 -1.877966 0.000000 26 1 0 4.488006 -0.239259 0.000000 27 1 0 -0.100438 -1.802010 0.000000 28 1 0 -0.855576 3.010695 0.000000 29 1 0 -3.170528 3.838913 0.000000 30 1 0 -6.800158 3.622014 0.000000 31 1 0 -5.327349 4.089722 0.894864 32 1 0 -5.327349 4.089722 -0.894864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7728819 0.1266296 0.1182773 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 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 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 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 0.3047524880D+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 **** 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 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 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 **** 29 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 **** 30 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 **** 31 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 **** 32 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 233 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 233 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1234.6297276162 Hartrees. NAtoms= 32 NActive= 32 NUniq= 31 SFac= 1.07D+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= 311 RedAO= T EigKep= 4.06D-04 NBF= 233 78 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 233 78 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (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') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -822.683470626 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0094 ********************************************************************** 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') (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') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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'. 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eigenvalues -- 0.77851 0.79903 0.80934 0.81561 0.83132 Alpha virt. eigenvalues -- 0.83208 0.83320 0.83756 0.84329 0.84730 Alpha virt. eigenvalues -- 0.85668 0.86188 0.87395 0.88189 0.88967 Alpha virt. eigenvalues -- 0.90111 0.90892 0.91592 0.92866 0.94313 Alpha virt. eigenvalues -- 0.95234 0.97321 0.98142 0.98895 1.00282 Alpha virt. eigenvalues -- 1.01606 1.02714 1.04562 1.04583 1.06373 Alpha virt. eigenvalues -- 1.07558 1.10707 1.11717 1.15911 1.16473 Alpha virt. eigenvalues -- 1.17145 1.18818 1.20872 1.23605 1.24375 Alpha virt. eigenvalues -- 1.24525 1.25367 1.25933 1.29750 1.30053 Alpha virt. eigenvalues -- 1.30601 1.32241 1.36998 1.37090 1.37186 Alpha virt. eigenvalues -- 1.39169 1.41164 1.42311 1.42556 1.44660 Alpha virt. eigenvalues -- 1.45174 1.45479 1.47182 1.47608 1.48375 Alpha virt. eigenvalues -- 1.49750 1.50379 1.51020 1.52171 1.53559 Alpha virt. eigenvalues -- 1.54977 1.55514 1.57896 1.64229 1.68722 Alpha virt. eigenvalues -- 1.76847 1.77346 1.78559 1.80665 1.80927 Alpha 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11 C -0.000000 -0.000001 0.000535 0.006682 -0.043088 0.332400 12 C 0.000000 -0.000000 0.000007 -0.000176 0.011932 -0.044417 13 C -0.000000 -0.000000 0.000000 0.000006 -0.000126 0.003145 14 O -0.000000 0.000000 0.000000 -0.000002 -0.000199 0.007297 15 N 0.000000 -0.000000 0.000005 0.000562 -0.014395 -0.062361 16 C -0.000000 -0.000000 0.000000 -0.000000 -0.000003 -0.000214 17 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000003 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000005 22 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 23 H 0.000000 0.000000 -0.000000 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 27 H 0.000000 -0.000000 0.000000 0.000001 -0.000242 -0.005708 28 H -0.000007 -0.000043 0.002997 -0.041597 0.353656 -0.032104 29 H 0.006143 -0.007707 -0.045486 0.353050 -0.034508 0.002801 30 H 0.386410 -0.033346 0.003143 0.000211 0.000003 -0.000000 31 H 0.363438 -0.035078 -0.004409 0.004554 -0.000157 -0.000002 32 H 0.363438 -0.035078 -0.004409 0.004554 -0.000157 -0.000002 7 8 9 10 11 12 1 C -0.000130 0.004221 -0.000214 0.000003 -0.000000 0.000000 2 O 0.003290 -0.054474 0.000004 -0.000059 -0.000001 -0.000000 3 C -0.019527 0.540358 -0.035220 0.004184 0.000535 0.000007 4 C -0.042390 -0.062316 0.007497 0.000068 0.006682 -0.000176 5 C -0.086997 -0.039034 0.000137 0.006981 -0.043088 0.011932 6 C 0.521164 -0.016283 0.003356 -0.034644 0.332400 -0.044417 7 C 5.031604 0.510578 -0.039118 0.348080 -0.037350 -0.020815 8 C 0.510578 4.988005 0.344899 -0.044725 0.005813 0.000153 9 H -0.039118 0.344899 0.584723 -0.006055 -0.000143 -0.000003 10 H 0.348080 -0.044725 -0.006055 0.601852 -0.014788 0.006541 11 C -0.037350 0.005813 -0.000143 -0.014788 4.776683 0.394617 12 C -0.020815 0.000153 -0.000003 0.006541 0.394617 5.350225 13 C 0.000590 -0.000007 0.000000 0.000111 -0.015477 0.496082 14 O -0.000085 0.000000 -0.000000 -0.000002 -0.047023 -0.089222 15 N 0.006285 -0.000108 0.000001 -0.000038 0.409709 -0.079643 16 C 0.000008 -0.000000 0.000000 -0.000007 0.004083 -0.057472 17 C 0.000000 0.000000 0.000000 -0.000000 -0.000295 0.011946 18 C 0.000000 -0.000000 0.000000 0.000000 0.000004 -0.000229 19 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000006 0.000200 21 C -0.000000 -0.000000 -0.000000 0.000001 0.000536 -0.021508 22 H 0.000002 0.000000 0.000000 -0.000007 0.000093 0.005963 23 H -0.000000 -0.000000 -0.000000 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 0.000001 26 H 0.000000 -0.000000 0.000000 0.000000 0.000075 0.000215 27 H 0.002101 0.000085 -0.000003 0.002787 -0.021750 0.342148 28 H 0.005853 0.000430 0.000014 -0.000170 -0.014919 0.000247 29 H 0.000778 0.004467 -0.000161 0.000016 -0.000175 0.000001 30 H 0.000004 -0.000101 -0.000029 -0.000000 -0.000000 0.000000 31 H 0.000000 0.000034 0.000029 -0.000000 0.000000 -0.000000 32 H 0.000000 0.000034 0.000029 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 2 O -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 0.000005 0.000000 -0.000000 -0.000000 4 C 0.000006 -0.000002 0.000562 -0.000000 -0.000000 -0.000000 5 C -0.000126 -0.000199 -0.014395 -0.000003 -0.000000 0.000000 6 C 0.003145 0.007297 -0.062361 -0.000214 -0.000003 -0.000000 7 C 0.000590 -0.000085 0.006285 0.000008 0.000000 0.000000 8 C -0.000007 0.000000 -0.000108 -0.000000 0.000000 -0.000000 9 H 0.000000 -0.000000 0.000001 0.000000 0.000000 0.000000 10 H 0.000111 -0.000002 -0.000038 -0.000007 -0.000000 0.000000 11 C -0.015477 -0.047023 0.409709 0.004083 -0.000295 0.000004 12 C 0.496082 -0.089222 -0.079643 -0.057472 0.011946 -0.000229 13 C 4.747471 0.244836 -0.078639 0.343145 -0.040293 0.004689 14 O 0.244836 8.198785 0.116625 -0.038112 -0.006292 0.000318 15 N -0.078639 0.116625 6.921073 0.004652 0.000158 0.000000 16 C 0.343145 -0.038112 0.004652 4.761172 0.478949 -0.008585 17 C -0.040293 -0.006292 0.000158 0.478949 5.048064 0.504432 18 C 0.004689 0.000318 0.000000 -0.008585 0.504432 4.877118 19 C 0.000909 0.000001 -0.000000 -0.033652 -0.035802 0.544092 20 C 0.006281 -0.000058 0.000001 -0.008033 -0.042623 -0.024144 21 C -0.041798 0.003159 -0.000107 0.537666 -0.084672 -0.041659 22 H -0.013232 0.000018 -0.000002 -0.037091 0.006138 0.000221 23 H -0.000208 0.000000 -0.000000 0.003284 0.000857 0.004519 24 H 0.000004 0.000000 0.000000 0.000556 0.004669 -0.042583 25 H -0.000182 -0.000002 0.000000 0.003151 -0.038014 0.359213 26 H -0.013318 0.010011 -0.000258 -0.037777 0.359506 -0.043401 27 H -0.030394 0.003723 0.005339 -0.003080 -0.000132 0.000002 28 H 0.000078 -0.000249 0.014922 -0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 -0.000006 -0.000000 0.000000 0.000000 30 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 -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 -0.000000 0.000000 -0.000000 0.000000 -0.000000 6 C 0.000000 -0.000000 0.000005 -0.000005 -0.000000 -0.000000 7 C -0.000000 0.000000 -0.000000 0.000002 -0.000000 0.000000 8 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 9 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 H -0.000000 0.000000 0.000001 -0.000007 0.000000 0.000000 11 C 0.000000 -0.000006 0.000536 0.000093 0.000000 -0.000000 12 C 0.000013 0.000200 -0.021508 0.005963 -0.000000 -0.000000 13 C 0.000909 0.006281 -0.041798 -0.013232 -0.000208 0.000004 14 O 0.000001 -0.000058 0.003159 0.000018 0.000000 0.000000 15 N -0.000000 0.000001 -0.000107 -0.000002 -0.000000 0.000000 16 C -0.033652 -0.008033 0.537666 -0.037091 0.003284 0.000556 17 C -0.035802 -0.042623 -0.084672 0.006138 0.000857 0.004669 18 C 0.544092 -0.024144 -0.041659 0.000221 0.004519 -0.042583 19 C 4.854352 0.545664 -0.038460 0.004723 -0.042127 0.360253 20 C 0.545664 4.863332 0.522283 -0.045411 0.358398 -0.042871 21 C -0.038460 0.522283 5.006945 0.351159 -0.038766 0.004871 22 H 0.004723 -0.045411 0.351159 0.595814 -0.005371 -0.000173 23 H -0.042127 0.358398 -0.038766 -0.005371 0.589192 -0.005420 24 H 0.360253 -0.042871 0.004871 -0.000173 -0.005420 0.590741 25 H -0.042527 0.004517 0.000886 0.000016 -0.000180 -0.005410 26 H 0.004451 0.000282 0.005514 -0.000152 0.000015 -0.000158 27 H -0.000000 0.000080 0.001282 0.002380 -0.000003 -0.000000 28 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 -0.000007 0.006143 0.386410 2 O 0.000000 -0.000000 -0.000000 -0.000043 -0.007707 -0.033346 3 C -0.000000 -0.000000 0.000000 0.002997 -0.045486 0.003143 4 C 0.000000 -0.000000 0.000001 -0.041597 0.353050 0.000211 5 C -0.000000 -0.000000 -0.000242 0.353656 -0.034508 0.000003 6 C -0.000000 -0.000000 -0.005708 -0.032104 0.002801 -0.000000 7 C 0.000000 0.000000 0.002101 0.005853 0.000778 0.000004 8 C 0.000000 -0.000000 0.000085 0.000430 0.004467 -0.000101 9 H -0.000000 0.000000 -0.000003 0.000014 -0.000161 -0.000029 10 H -0.000000 0.000000 0.002787 -0.000170 0.000016 -0.000000 11 C -0.000000 0.000075 -0.021750 -0.014919 -0.000175 -0.000000 12 C 0.000001 0.000215 0.342148 0.000247 0.000001 0.000000 13 C -0.000182 -0.013318 -0.030394 0.000078 -0.000000 -0.000000 14 O -0.000002 0.010011 0.003723 -0.000249 0.000000 -0.000000 15 N 0.000000 -0.000258 0.005339 0.014922 -0.000006 -0.000000 16 C 0.003151 -0.037777 -0.003080 -0.000000 -0.000000 -0.000000 17 C -0.038014 0.359506 -0.000132 -0.000000 0.000000 0.000000 18 C 0.359213 -0.043401 0.000002 -0.000000 0.000000 0.000000 19 C -0.042527 0.004451 -0.000000 -0.000000 -0.000000 0.000000 20 C 0.004517 0.000282 0.000080 -0.000000 0.000000 0.000000 21 C 0.000886 0.005514 0.001282 0.000000 0.000000 0.000000 22 H 0.000016 -0.000152 0.002380 -0.000000 -0.000000 0.000000 23 H -0.000180 0.000015 -0.000003 0.000000 -0.000000 0.000000 24 H -0.005410 -0.000158 -0.000000 -0.000000 0.000000 0.000000 25 H 0.585544 -0.004964 0.000000 -0.000000 -0.000000 0.000000 26 H -0.004964 0.557845 -0.000009 -0.000000 0.000000 -0.000000 27 H 0.000000 -0.000009 0.550729 -0.000010 0.000000 -0.000000 28 H -0.000000 -0.000000 -0.000010 0.550270 -0.004869 -0.000000 29 H -0.000000 0.000000 0.000000 -0.004869 0.586053 -0.000106 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000106 0.535027 31 H 0.000000 -0.000000 -0.000000 0.000002 0.001782 -0.031512 32 H 0.000000 -0.000000 -0.000000 0.000002 0.001782 -0.031512 31 32 1 C 0.363438 0.363438 2 O -0.035078 -0.035078 3 C -0.004409 -0.004409 4 C 0.004554 0.004554 5 C -0.000157 -0.000157 6 C -0.000002 -0.000002 7 C 0.000000 0.000000 8 C 0.000034 0.000034 9 H 0.000029 0.000029 10 H -0.000000 -0.000000 11 C 0.000000 0.000000 12 C -0.000000 -0.000000 13 C 0.000000 0.000000 14 O -0.000000 -0.000000 15 N 0.000000 0.000000 16 C 0.000000 0.000000 17 C -0.000000 -0.000000 18 C 0.000000 0.000000 19 C 0.000000 0.000000 20 C -0.000000 -0.000000 21 C -0.000000 -0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H -0.000000 -0.000000 27 H -0.000000 -0.000000 28 H 0.000002 0.000002 29 H 0.001782 0.001782 30 H -0.031512 -0.031512 31 H 0.594863 -0.048669 32 H -0.048669 0.594863 Mulliken charges: 1 1 C -0.217000 2 O -0.506038 3 C 0.384926 4 C -0.200015 5 C -0.181134 6 C 0.118754 7 C -0.183926 8 C -0.182031 9 H 0.140257 10 H 0.129869 11 C 0.263783 12 C -0.306809 13 C 0.386329 14 O -0.403525 15 N -0.243778 16 C 0.087360 17 C -0.166592 18 C -0.134007 19 C -0.121890 20 C -0.137894 21 C -0.167335 22 H 0.134916 23 H 0.135808 24 H 0.135521 25 H 0.137949 26 H 0.162124 27 H 0.150674 28 H 0.165497 29 H 0.136145 30 H 0.171810 31 H 0.155125 32 H 0.155125 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265061 2 O -0.506038 3 C 0.384926 4 C -0.063870 5 C -0.015637 6 C 0.118754 7 C -0.054057 8 C -0.041774 11 C 0.263783 12 C -0.156135 13 C 0.386329 14 O -0.403525 15 N -0.243778 16 C 0.087360 17 C -0.004468 18 C 0.003942 19 C 0.013632 20 C -0.002086 21 C -0.032419 Electronic spatial extent (au): = 8535.8029 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2002 Y= -1.2125 Z= 0.0000 Tot= 1.7061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.6027 YY= -88.9910 ZZ= -113.6381 XY= -17.0289 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1412 YY= 8.7529 ZZ= -15.8942 XY= -17.0289 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.4413 YYY= 23.0823 ZZZ= -0.0000 XYY= -46.9921 XXY= 34.5392 XXZ= 0.0000 XZZ= -11.5766 YZZ= 11.5103 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7128.6171 YYYY= -2932.0880 ZZZZ= -119.5116 XXXY= 1534.4903 XXXZ= -0.0000 YYYX= 1689.8137 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1415.5167 XXZZ= -1435.1168 YYZZ= -617.2777 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 747.9076 N-N= 1.234629727616D+03 E-N=-4.380991778869D+03 KE= 8.149825532127D+02 Symmetry A' KE= 7.859542925996D+02 Symmetry A" KE= 2.902826061313D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.227217 29.025614 2 O -19.182694 29.023926 3 O -14.368640 21.964602 4 O -10.256946 15.882327 5 O -10.252034 15.884904 6 O -10.244638 15.884263 7 O -10.226053 15.879889 8 O -10.213287 15.880602 9 O -10.201855 15.879494 10 O -10.199059 15.875226 11 O -10.198519 15.884227 12 O -10.198319 15.879014 13 O -10.197746 15.876403 14 O -10.197149 15.887008 15 O -10.196444 15.881472 16 O -10.192463 15.878758 17 O -10.192321 15.878789 18 O -10.190824 15.881936 19 O -10.188066 15.879980 20 O -1.132696 2.415868 21 O -1.068459 2.522744 22 O -0.880999 1.847458 23 O -0.864467 1.545525 24 O -0.843653 1.773581 25 O -0.802686 1.739446 26 O -0.760179 1.696430 27 O -0.752971 1.600894 28 O -0.751661 1.670011 29 O -0.743616 1.714143 30 O -0.703302 1.666237 31 O -0.639796 1.603785 32 O -0.628241 1.623476 33 O -0.613776 1.505224 34 O -0.605696 1.601904 35 O -0.583443 1.712057 36 O -0.558561 1.462238 37 O -0.544388 1.158867 38 O -0.529850 1.586746 39 O -0.497379 1.352809 40 O -0.483803 1.454379 41 O -0.473930 1.466722 42 O -0.472047 1.245817 43 O -0.463879 1.544536 44 O -0.460423 1.420673 45 O -0.450270 1.396620 46 O -0.440768 1.460127 47 O -0.431302 1.361524 48 O -0.427727 1.296910 49 O -0.422922 1.288307 50 O -0.413764 1.602108 51 O -0.391035 1.796575 52 O -0.384823 1.038179 53 O -0.375471 1.025290 54 O -0.368953 1.911394 55 O -0.364305 1.561911 56 O -0.356168 1.607838 57 O -0.349296 1.468059 58 O -0.340030 1.491389 59 O -0.329706 1.892583 60 O -0.294964 2.083541 61 O -0.293626 1.336814 62 O -0.288324 1.610021 63 O -0.258563 1.127723 64 O -0.254608 1.127640 65 O -0.229093 1.315827 66 O -0.212163 1.650895 67 V -0.046318 1.643566 68 V -0.017861 1.521665 69 V -0.006487 1.381742 70 V -0.002122 1.374593 71 V 0.053413 1.756561 72 V 0.082462 1.116231 73 V 0.088951 1.336217 74 V 0.093886 1.702063 75 V 0.099925 1.025960 76 V 0.111115 1.412376 77 V 0.122541 2.193399 78 V 0.136258 1.271298 79 V 0.145801 1.289356 80 V 0.149406 1.234814 81 V 0.152474 1.184843 82 V 0.163202 1.191489 83 V 0.163955 1.065997 84 V 0.167943 1.379573 85 V 0.170897 1.780437 86 V 0.182833 1.516502 87 V 0.186940 1.851755 88 V 0.193489 1.427290 89 V 0.204852 1.343747 90 V 0.240203 1.646330 91 V 0.245166 2.167355 92 V 0.261626 2.177140 93 V 0.279239 1.777465 94 V 0.279685 1.956726 95 V 0.297884 1.522385 96 V 0.309234 1.971213 97 V 0.316271 1.837703 98 V 0.333642 1.933368 99 V 0.340223 1.818688 100 V 0.360479 2.143879 101 V 0.375926 1.972123 102 V 0.403824 2.578160 103 V 0.436275 1.838399 104 V 0.443241 1.884337 105 V 0.474433 2.103165 106 V 0.491799 2.247865 107 V 0.504074 1.982698 108 V 0.510178 1.983859 109 V 0.513751 1.965489 110 V 0.522102 2.135930 111 V 0.535593 2.404949 112 V 0.536973 1.920301 113 V 0.549174 2.200860 114 V 0.552183 1.904700 115 V 0.554209 2.160527 116 V 0.559623 2.215941 117 V 0.566870 2.335384 118 V 0.571368 2.339413 119 V 0.579561 2.042086 120 V 0.584533 2.060409 121 V 0.584839 2.445184 122 V 0.589321 2.211882 123 V 0.591187 2.225035 124 V 0.592583 2.049003 125 V 0.604052 2.625242 126 V 0.606357 2.096283 127 V 0.615624 2.030056 128 V 0.622690 1.978863 129 V 0.624254 2.149055 130 V 0.632674 2.431180 131 V 0.639585 2.184870 132 V 0.649725 2.384407 133 V 0.653438 2.229499 134 V 0.670234 2.180596 135 V 0.678678 2.763385 136 V 0.700586 2.211335 137 V 0.713100 2.252088 138 V 0.725120 2.710199 139 V 0.739075 2.433982 140 V 0.744583 2.214320 141 V 0.769894 2.257081 142 V 0.778509 2.611343 143 V 0.799026 2.622088 144 V 0.809339 2.277454 145 V 0.815607 2.372211 146 V 0.831319 2.788678 147 V 0.832078 2.522074 148 V 0.833202 2.622230 149 V 0.837555 2.775506 150 V 0.843286 2.701931 151 V 0.847303 2.551351 152 V 0.856678 2.557131 153 V 0.861880 2.574178 154 V 0.873954 2.477963 155 V 0.881893 2.541149 156 V 0.889670 2.597144 157 V 0.901115 2.587231 158 V 0.908921 2.482436 159 V 0.915915 2.592840 160 V 0.928661 2.616617 161 V 0.943131 2.640442 162 V 0.952337 2.511742 163 V 0.973213 2.448411 164 V 0.981419 2.560980 165 V 0.988948 2.482639 166 V 1.002820 3.352355 167 V 1.016055 2.418162 168 V 1.027137 2.316770 169 V 1.045624 3.386163 170 V 1.045834 2.481353 171 V 1.063732 2.697079 172 V 1.075582 2.252997 173 V 1.107065 2.428075 174 V 1.117173 2.360300 175 V 1.159113 2.558102 176 V 1.164730 2.327043 177 V 1.171452 2.479670 178 V 1.188176 2.606356 179 V 1.208716 2.546814 180 V 1.236052 2.491094 181 V 1.243751 2.394576 182 V 1.245248 2.404150 183 V 1.253671 2.416102 184 V 1.259327 2.659961 185 V 1.297505 2.633276 186 V 1.300525 2.471320 187 V 1.306007 2.788535 188 V 1.322410 2.668708 189 V 1.369978 2.625295 190 V 1.370903 2.534933 191 V 1.371864 2.538778 192 V 1.391686 2.824673 193 V 1.411641 2.587516 194 V 1.423110 2.576078 195 V 1.425562 2.582820 196 V 1.446598 2.659154 197 V 1.451740 2.622491 198 V 1.454791 2.607892 199 V 1.471816 2.689672 200 V 1.476081 2.665484 201 V 1.483752 2.671689 202 V 1.497498 2.746964 203 V 1.503793 2.690629 204 V 1.510199 2.690147 205 V 1.521711 2.681359 206 V 1.535593 2.917352 207 V 1.549765 2.841967 208 V 1.555135 2.719004 209 V 1.578962 2.985458 210 V 1.642294 2.940545 211 V 1.687217 2.962186 212 V 1.768467 3.135808 213 V 1.773458 2.920194 214 V 1.785588 3.138433 215 V 1.806653 3.222333 216 V 1.809272 3.164984 217 V 1.824231 3.002120 218 V 1.833143 3.344450 219 V 1.846616 3.322668 220 V 1.877222 3.158534 221 V 1.885674 3.123669 222 V 1.893101 3.249029 223 V 1.917789 3.350054 224 V 1.935024 3.402019 225 V 1.938943 3.398380 226 V 1.963649 3.162536 227 V 1.966379 3.470404 228 V 1.975008 3.516586 229 V 1.980257 3.486042 230 V 1.994639 3.582394 231 V 2.036553 3.566682 232 V 2.051500 3.768898 233 V 2.065527 3.672681 234 V 2.068246 3.629327 235 V 2.093740 3.378032 236 V 2.096060 3.729778 237 V 2.110007 3.341360 238 V 2.127046 3.597504 239 V 2.128598 3.333816 240 V 2.129153 3.690538 241 V 2.134243 3.331852 242 V 2.144864 3.616480 243 V 2.158318 3.391920 244 V 2.165998 3.597291 245 V 2.174460 3.755930 246 V 2.212511 3.467456 247 V 2.237159 3.468547 248 V 2.243248 3.662186 249 V 2.255103 3.912555 250 V 2.261012 3.508462 251 V 2.292866 3.721260 252 V 2.301163 3.557894 253 V 2.306070 3.535365 254 V 2.306437 3.806064 255 V 2.310238 3.565398 256 V 2.321259 3.571844 257 V 2.353782 3.839572 258 V 2.364984 3.627109 259 V 2.396710 3.731810 260 V 2.515090 4.151490 261 V 2.518590 3.793004 262 V 2.537970 3.809621 263 V 2.553119 4.213626 264 V 2.557279 3.849883 265 V 2.574172 3.849054 266 V 2.581798 4.015414 267 V 2.605668 4.368937 268 V 2.610765 4.366010 269 V 2.627755 4.289141 270 V 2.657077 3.945987 271 V 2.665380 4.448985 272 V 2.673591 4.416364 273 V 2.683737 3.974828 274 V 2.696073 4.383253 275 V 2.739786 4.561413 276 V 2.745362 4.506823 277 V 2.753862 4.372814 278 V 2.773066 4.562924 279 V 2.780093 4.562942 280 V 2.839163 4.520901 281 V 2.876493 4.627545 282 V 2.918052 4.785987 283 V 2.929934 4.671258 284 V 2.970901 4.752416 285 V 2.992661 4.783809 286 V 3.066653 4.799257 287 V 3.086302 4.858126 288 V 3.144122 4.966076 289 V 3.198766 5.111366 290 V 3.325044 5.264166 291 V 3.424662 5.267400 292 V 3.449648 5.327191 293 V 3.848997 10.057453 294 V 4.047371 10.400791 295 V 4.073209 10.215675 296 V 4.087237 10.223725 297 V 4.098408 10.255250 298 V 4.109770 10.196341 299 V 4.115791 10.205817 300 V 4.171483 10.352818 301 V 4.183189 10.318919 302 V 4.240741 10.159717 303 V 4.297272 10.318154 304 V 4.318474 10.176300 305 V 4.333387 10.168052 306 V 4.370999 10.688220 307 V 4.414090 10.836646 308 V 4.503684 10.741234 309 V 4.588973 10.644997 310 V 4.736255 10.438555 311 V 4.801694 10.614894 Total kinetic energy from orbitals= 8.149825532127D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556550/Gau-2749.EIn" output file "/scratch/webmo-13362/556550/Gau-2749.EOu" message file "/scratch/webmo-13362/556550/Gau-2749.EMs" fchk file "/scratch/webmo-13362/556550/Gau-2749.EFC" mat. el file "/scratch/webmo-13362/556550/Gau-2749.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556550/Gau-2749.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 102 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 102 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 102 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 261 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 261 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 261 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 306 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 32 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 68 to matrix element file. Write BOND TYPES from file 0 offset 0 length 68 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 32 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 32 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 32 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 32 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 128 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 32 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 32 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 32 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 32 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 32 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 32 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 32 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 32 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 96 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 96 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 48516 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 48516 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 48516 length 48516 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 48516 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 96721 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 145548 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 311 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 96721 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 48516 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 48516 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 48516 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 48516 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: C16H13O2N 3,5-diarylisoxazole Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.24460 2 C 1 s Val( 2s) 1.10525 -0.22485 3 C 1 s Ryd( 3s) 0.00136 1.14699 4 C 1 s Ryd( 4s) 0.00003 4.20764 5 C 1 px Val( 2p) 1.20859 -0.10817 6 C 1 px Ryd( 3p) 0.00258 0.76883 7 C 1 py Val( 2p) 0.76795 -0.05523 8 C 1 py Ryd( 3p) 0.00291 0.53043 9 C 1 pz Val( 2p) 1.22562 -0.10482 10 C 1 pz Ryd( 3p) 0.00025 0.58941 11 C 1 dxy Ryd( 3d) 0.00098 1.95698 12 C 1 dxz Ryd( 3d) 0.00065 1.87241 13 C 1 dyz Ryd( 3d) 0.00201 2.05837 14 C 1 dx2y2 Ryd( 3d) 0.00198 2.22942 15 C 1 dz2 Ryd( 3d) 0.00126 2.08758 16 O 2 s Cor( 1s) 2.00000 -19.18264 17 O 2 s Val( 2s) 1.59211 -0.70198 18 O 2 s Ryd( 3s) 0.00076 2.31368 19 O 2 s Ryd( 4s) 0.00004 3.55646 20 O 2 px Val( 2p) 1.55214 -0.30138 21 O 2 px Ryd( 3p) 0.00177 1.25368 22 O 2 py Val( 2p) 1.52859 -0.29463 23 O 2 py Ryd( 3p) 0.00129 1.43558 24 O 2 pz Val( 2p) 1.83402 -0.30700 25 O 2 pz Ryd( 3p) 0.00222 1.06195 26 O 2 dxy Ryd( 3d) 0.00154 2.23080 27 O 2 dxz Ryd( 3d) 0.00141 1.92588 28 O 2 dyz Ryd( 3d) 0.00086 1.90396 29 O 2 dx2y2 Ryd( 3d) 0.00260 2.54574 30 O 2 dz2 Ryd( 3d) 0.00151 2.16200 31 C 3 s Cor( 1s) 2.00000 -10.25199 32 C 3 s Val( 2s) 0.83806 -0.07184 33 C 3 s Ryd( 3s) 0.00118 1.21459 34 C 3 s Ryd( 4s) 0.00013 3.96892 35 C 3 px Val( 2p) 0.78231 0.02416 36 C 3 px Ryd( 3p) 0.00827 0.97748 37 C 3 py Val( 2p) 1.05844 -0.01291 38 C 3 py Ryd( 3p) 0.00410 0.97104 39 C 3 pz Val( 2p) 0.97187 -0.11192 40 C 3 pz Ryd( 3p) 0.00065 0.65098 41 C 3 dxy Ryd( 3d) 0.00134 2.47958 42 C 3 dxz Ryd( 3d) 0.00179 1.99451 43 C 3 dyz Ryd( 3d) 0.00073 1.92380 44 C 3 dx2y2 Ryd( 3d) 0.00168 2.50819 45 C 3 dz2 Ryd( 3d) 0.00053 2.34902 46 C 4 s Cor( 1s) 2.00000 -10.19085 47 C 4 s Val( 2s) 0.96347 -0.09223 48 C 4 s Ryd( 3s) 0.00054 1.26620 49 C 4 s Ryd( 4s) 0.00007 4.04949 50 C 4 px Val( 2p) 1.07437 -0.00680 51 C 4 px Ryd( 3p) 0.00350 0.82722 52 C 4 py Val( 2p) 1.19703 -0.04607 53 C 4 py Ryd( 3p) 0.00383 1.14322 54 C 4 pz Val( 2p) 1.07022 -0.10977 55 C 4 pz Ryd( 3p) 0.00075 0.63394 56 C 4 dxy Ryd( 3d) 0.00092 2.40816 57 C 4 dxz Ryd( 3d) 0.00050 1.93550 58 C 4 dyz Ryd( 3d) 0.00038 1.80369 59 C 4 dx2y2 Ryd( 3d) 0.00087 2.39869 60 C 4 dz2 Ryd( 3d) 0.00078 2.28035 61 C 5 s Cor( 1s) 2.00000 -10.19225 62 C 5 s Val( 2s) 0.95417 -0.07723 63 C 5 s Ryd( 3s) 0.00066 1.26109 64 C 5 s Ryd( 4s) 0.00007 4.06312 65 C 5 px Val( 2p) 1.13787 -0.01878 66 C 5 px Ryd( 3p) 0.00420 1.05092 67 C 5 py Val( 2p) 1.11392 -0.00678 68 C 5 py Ryd( 3p) 0.00467 0.91495 69 C 5 pz Val( 2p) 0.95869 -0.09807 70 C 5 pz Ryd( 3p) 0.00041 0.63394 71 C 5 dxy Ryd( 3d) 0.00102 2.41682 72 C 5 dxz Ryd( 3d) 0.00048 1.86530 73 C 5 dyz Ryd( 3d) 0.00046 1.89268 74 C 5 dx2y2 Ryd( 3d) 0.00079 2.41714 75 C 5 dz2 Ryd( 3d) 0.00072 2.28421 76 C 6 s Cor( 1s) 2.00000 -10.19824 77 C 6 s Val( 2s) 0.87517 -0.04536 78 C 6 s Ryd( 3s) 0.00041 1.14420 79 C 6 s Ryd( 4s) 0.00008 4.19415 80 C 6 px Val( 2p) 1.06351 -0.00517 81 C 6 px Ryd( 3p) 0.00471 1.27218 82 C 6 py Val( 2p) 1.09847 -0.00841 83 C 6 py Ryd( 3p) 0.00452 1.16073 84 C 6 pz Val( 2p) 1.05952 -0.09780 85 C 6 pz Ryd( 3p) 0.00083 0.71133 86 C 6 dxy Ryd( 3d) 0.00075 2.51870 87 C 6 dxz Ryd( 3d) 0.00050 1.91898 88 C 6 dyz Ryd( 3d) 0.00053 1.93767 89 C 6 dx2y2 Ryd( 3d) 0.00075 2.51553 90 C 6 dz2 Ryd( 3d) 0.00049 2.36421 91 C 7 s Cor( 1s) 2.00000 -10.19644 92 C 7 s Val( 2s) 0.95137 -0.08153 93 C 7 s Ryd( 3s) 0.00043 1.32954 94 C 7 s Ryd( 4s) 0.00007 3.97991 95 C 7 px Val( 2p) 1.06015 0.00473 96 C 7 px Ryd( 3p) 0.00285 0.80234 97 C 7 py Val( 2p) 1.18645 -0.04054 98 C 7 py Ryd( 3p) 0.00473 1.16054 99 C 7 pz Val( 2p) 0.98661 -0.10433 100 C 7 pz Ryd( 3p) 0.00043 0.62739 101 C 7 dxy Ryd( 3d) 0.00081 2.39965 102 C 7 dxz Ryd( 3d) 0.00066 1.94296 103 C 7 dyz Ryd( 3d) 0.00031 1.80709 104 C 7 dx2y2 Ryd( 3d) 0.00099 2.42225 105 C 7 dz2 Ryd( 3d) 0.00073 2.28484 106 C 8 s Cor( 1s) 2.00000 -10.18805 107 C 8 s Val( 2s) 0.96483 -0.08990 108 C 8 s Ryd( 3s) 0.00076 1.27146 109 C 8 s Ryd( 4s) 0.00006 4.04316 110 C 8 px Val( 2p) 1.14735 -0.02125 111 C 8 px Ryd( 3p) 0.00494 0.99326 112 C 8 py Val( 2p) 1.10677 -0.02090 113 C 8 py Ryd( 3p) 0.00444 0.89575 114 C 8 pz Val( 2p) 1.03962 -0.10371 115 C 8 pz Ryd( 3p) 0.00080 0.62710 116 C 8 dxy Ryd( 3d) 0.00088 2.38259 117 C 8 dxz Ryd( 3d) 0.00046 1.86339 118 C 8 dyz Ryd( 3d) 0.00043 1.88436 119 C 8 dx2y2 Ryd( 3d) 0.00087 2.38719 120 C 8 dz2 Ryd( 3d) 0.00075 2.28465 121 H 9 s Val( 1s) 0.74923 0.11129 122 H 9 s Ryd( 2s) 0.00118 0.58658 123 H 10 s Val( 1s) 0.76435 0.10135 124 H 10 s Ryd( 2s) 0.00089 0.63588 125 C 11 s Cor( 1s) 2.00000 -10.22602 126 C 11 s Val( 2s) 0.85829 -0.06290 127 C 11 s Ryd( 3s) 0.00263 1.11045 128 C 11 s Ryd( 4s) 0.00018 3.96762 129 C 11 px Val( 2p) 0.99787 0.00466 130 C 11 px Ryd( 3p) 0.00605 1.09141 131 C 11 py Val( 2p) 0.99447 -0.00633 132 C 11 py Ryd( 3p) 0.00943 1.02621 133 C 11 pz Val( 2p) 0.97170 -0.10698 134 C 11 pz Ryd( 3p) 0.00039 0.66804 135 C 11 dxy Ryd( 3d) 0.00120 2.55166 136 C 11 dxz Ryd( 3d) 0.00132 1.96214 137 C 11 dyz Ryd( 3d) 0.00110 1.94416 138 C 11 dx2y2 Ryd( 3d) 0.00113 2.45537 139 C 11 dz2 Ryd( 3d) 0.00055 2.31761 140 C 12 s Cor( 1s) 2.00000 -10.19244 141 C 12 s Val( 2s) 0.96934 -0.09399 142 C 12 s Ryd( 3s) 0.00058 1.16647 143 C 12 s Ryd( 4s) 0.00007 4.17061 144 C 12 px Val( 2p) 1.09812 -0.03223 145 C 12 px Ryd( 3p) 0.00227 0.87040 146 C 12 py Val( 2p) 1.15799 -0.04075 147 C 12 py Ryd( 3p) 0.00244 1.01922 148 C 12 pz Val( 2p) 1.10485 -0.11735 149 C 12 pz Ryd( 3p) 0.00068 0.61485 150 C 12 dxy Ryd( 3d) 0.00080 2.33713 151 C 12 dxz Ryd( 3d) 0.00058 1.90190 152 C 12 dyz Ryd( 3d) 0.00047 1.85173 153 C 12 dx2y2 Ryd( 3d) 0.00098 2.45292 154 C 12 dz2 Ryd( 3d) 0.00080 2.34158 155 C 13 s Cor( 1s) 2.00000 -10.25691 156 C 13 s Val( 2s) 0.84646 -0.08185 157 C 13 s Ryd( 3s) 0.00181 1.07788 158 C 13 s Ryd( 4s) 0.00019 3.99453 159 C 13 px Val( 2p) 1.05006 -0.00367 160 C 13 px Ryd( 3p) 0.00599 1.10948 161 C 13 py Val( 2p) 0.76007 0.00294 162 C 13 py Ryd( 3p) 0.00836 1.00133 163 C 13 pz Val( 2p) 0.97936 -0.12296 164 C 13 pz Ryd( 3p) 0.00063 0.64530 165 C 13 dxy Ryd( 3d) 0.00139 2.47086 166 C 13 dxz Ryd( 3d) 0.00112 1.94890 167 C 13 dyz Ryd( 3d) 0.00138 1.97311 168 C 13 dx2y2 Ryd( 3d) 0.00157 2.55813 169 C 13 dz2 Ryd( 3d) 0.00060 2.33810 170 O 14 s Cor( 1s) 2.00000 -19.22717 171 O 14 s Val( 2s) 1.62338 -0.73407 172 O 14 s Ryd( 3s) 0.00050 2.43219 173 O 14 s Ryd( 4s) 0.00005 3.63554 174 O 14 px Val( 2p) 1.58004 -0.32191 175 O 14 px Ryd( 3p) 0.00209 1.31068 176 O 14 py Val( 2p) 1.38695 -0.30094 177 O 14 py Ryd( 3p) 0.00175 1.32800 178 O 14 pz Val( 2p) 1.70884 -0.32541 179 O 14 pz Ryd( 3p) 0.00080 1.01023 180 O 14 dxy Ryd( 3d) 0.00234 2.41916 181 O 14 dxz Ryd( 3d) 0.00210 1.88858 182 O 14 dyz Ryd( 3d) 0.00135 1.93526 183 O 14 dx2y2 Ryd( 3d) 0.00294 2.39667 184 O 14 dz2 Ryd( 3d) 0.00189 2.17742 185 N 15 s Cor( 1s) 2.00000 -14.36856 186 N 15 s Val( 2s) 1.48701 -0.43224 187 N 15 s Ryd( 3s) 0.00131 1.99215 188 N 15 s Ryd( 4s) 0.00001 3.72732 189 N 15 px Val( 2p) 0.88993 -0.09650 190 N 15 px Ryd( 3p) 0.00656 0.96111 191 N 15 py Val( 2p) 1.47350 -0.18180 192 N 15 py Ryd( 3p) 0.00373 0.86351 193 N 15 pz Val( 2p) 1.26824 -0.18397 194 N 15 pz Ryd( 3p) 0.00104 0.80114 195 N 15 dxy Ryd( 3d) 0.00324 2.52980 196 N 15 dxz Ryd( 3d) 0.00089 1.95012 197 N 15 dyz Ryd( 3d) 0.00279 1.90200 198 N 15 dx2y2 Ryd( 3d) 0.00178 2.23246 199 N 15 dz2 Ryd( 3d) 0.00213 2.22242 200 C 16 s Cor( 1s) 2.00000 -10.21325 201 C 16 s Val( 2s) 0.88426 -0.06174 202 C 16 s Ryd( 3s) 0.00046 1.17162 203 C 16 s Ryd( 4s) 0.00009 4.13118 204 C 16 px Val( 2p) 1.08714 -0.02137 205 C 16 px Ryd( 3p) 0.00423 1.19187 206 C 16 py Val( 2p) 1.08999 -0.02218 207 C 16 py Ryd( 3p) 0.00494 1.19833 208 C 16 pz Val( 2p) 1.03169 -0.10924 209 C 16 pz Ryd( 3p) 0.00059 0.69955 210 C 16 dxy Ryd( 3d) 0.00091 2.49835 211 C 16 dxz Ryd( 3d) 0.00058 1.91310 212 C 16 dyz Ryd( 3d) 0.00056 1.91577 213 C 16 dx2y2 Ryd( 3d) 0.00063 2.50525 214 C 16 dz2 Ryd( 3d) 0.00049 2.35219 215 C 17 s Cor( 1s) 2.00000 -10.19755 216 C 17 s Val( 2s) 0.95887 -0.08817 217 C 17 s Ryd( 3s) 0.00054 1.23912 218 C 17 s Ryd( 4s) 0.00006 4.05508 219 C 17 px Val( 2p) 1.04976 0.00323 220 C 17 px Ryd( 3p) 0.00366 0.76063 221 C 17 py Val( 2p) 1.20413 -0.04650 222 C 17 py Ryd( 3p) 0.00490 1.15662 223 C 17 pz Val( 2p) 0.97740 -0.10623 224 C 17 pz Ryd( 3p) 0.00059 0.62529 225 C 17 dxy Ryd( 3d) 0.00078 2.41796 226 C 17 dxz Ryd( 3d) 0.00049 1.93534 227 C 17 dyz Ryd( 3d) 0.00037 1.80462 228 C 17 dx2y2 Ryd( 3d) 0.00105 2.37593 229 C 17 dz2 Ryd( 3d) 0.00072 2.26399 230 C 18 s Cor( 1s) 2.00000 -10.19736 231 C 18 s Val( 2s) 0.96783 -0.09696 232 C 18 s Ryd( 3s) 0.00052 1.30859 233 C 18 s Ryd( 4s) 0.00005 3.95720 234 C 18 px Val( 2p) 1.18383 -0.04066 235 C 18 px Ryd( 3p) 0.00505 1.07803 236 C 18 py Val( 2p) 1.07328 -0.00365 237 C 18 py Ryd( 3p) 0.00418 0.74772 238 C 18 pz Val( 2p) 0.99172 -0.10626 239 C 18 pz Ryd( 3p) 0.00055 0.61873 240 C 18 dxy Ryd( 3d) 0.00090 2.37427 241 C 18 dxz Ryd( 3d) 0.00037 1.80689 242 C 18 dyz Ryd( 3d) 0.00052 1.92779 243 C 18 dx2y2 Ryd( 3d) 0.00095 2.36102 244 C 18 dz2 Ryd( 3d) 0.00073 2.24826 245 C 19 s Cor( 1s) 2.00000 -10.19865 246 C 19 s Val( 2s) 0.97066 -0.10032 247 C 19 s Ryd( 3s) 0.00044 1.29775 248 C 19 s Ryd( 4s) 0.00005 3.95926 249 C 19 px Val( 2p) 1.13525 -0.02624 250 C 19 px Ryd( 3p) 0.00451 0.93157 251 C 19 py Val( 2p) 1.11979 -0.02058 252 C 19 py Ryd( 3p) 0.00438 0.87859 253 C 19 pz Val( 2p) 0.98764 -0.10726 254 C 19 pz Ryd( 3p) 0.00071 0.61812 255 C 19 dxy Ryd( 3d) 0.00106 2.34584 256 C 19 dxz Ryd( 3d) 0.00042 1.85554 257 C 19 dyz Ryd( 3d) 0.00045 1.87421 258 C 19 dx2y2 Ryd( 3d) 0.00080 2.37849 259 C 19 dz2 Ryd( 3d) 0.00073 2.23735 260 C 20 s Cor( 1s) 2.00000 -10.19884 261 C 20 s Val( 2s) 0.96690 -0.09837 262 C 20 s Ryd( 3s) 0.00052 1.30584 263 C 20 s Ryd( 4s) 0.00005 3.95376 264 C 20 px Val( 2p) 1.06488 -0.00262 265 C 20 px Ryd( 3p) 0.00419 0.71547 266 C 20 py Val( 2p) 1.19152 -0.04555 267 C 20 py Ryd( 3p) 0.00510 1.10401 268 C 20 pz Val( 2p) 0.99573 -0.10797 269 C 20 pz Ryd( 3p) 0.00057 0.61652 270 C 20 dxy Ryd( 3d) 0.00085 2.37763 271 C 20 dxz Ryd( 3d) 0.00054 1.93502 272 C 20 dyz Ryd( 3d) 0.00036 1.79607 273 C 20 dx2y2 Ryd( 3d) 0.00100 2.35292 274 C 20 dz2 Ryd( 3d) 0.00073 2.24518 275 C 21 s Cor( 1s) 2.00000 -10.20180 276 C 21 s Val( 2s) 0.95474 -0.09143 277 C 21 s Ryd( 3s) 0.00048 1.27878 278 C 21 s Ryd( 4s) 0.00006 4.00150 279 C 21 px Val( 2p) 1.18477 -0.04761 280 C 21 px Ryd( 3p) 0.00429 1.13194 281 C 21 py Val( 2p) 1.06007 -0.00293 282 C 21 py Ryd( 3p) 0.00325 0.78355 283 C 21 pz Val( 2p) 0.99162 -0.11106 284 C 21 pz Ryd( 3p) 0.00051 0.62029 285 C 21 dxy Ryd( 3d) 0.00081 2.42117 286 C 21 dxz Ryd( 3d) 0.00036 1.80901 287 C 21 dyz Ryd( 3d) 0.00049 1.92535 288 C 21 dx2y2 Ryd( 3d) 0.00100 2.36813 289 C 21 dz2 Ryd( 3d) 0.00072 2.26551 290 H 22 s Val( 1s) 0.76229 0.09688 291 H 22 s Ryd( 2s) 0.00088 0.61993 292 H 23 s Val( 1s) 0.75775 0.10322 293 H 23 s Ryd( 2s) 0.00080 0.56985 294 H 24 s Val( 1s) 0.75868 0.10397 295 H 24 s Ryd( 2s) 0.00078 0.57049 296 H 25 s Val( 1s) 0.75680 0.10633 297 H 25 s Ryd( 2s) 0.00078 0.57259 298 H 26 s Val( 1s) 0.74293 0.11853 299 H 26 s Ryd( 2s) 0.00111 0.60526 300 H 27 s Val( 1s) 0.75032 0.10123 301 H 27 s Ryd( 2s) 0.00040 0.62586 302 H 28 s Val( 1s) 0.74053 0.12745 303 H 28 s Ryd( 2s) 0.00120 0.62815 304 H 29 s Val( 1s) 0.75686 0.10245 305 H 29 s Ryd( 2s) 0.00080 0.63891 306 H 30 s Val( 1s) 0.76829 0.08807 307 H 30 s Ryd( 2s) 0.00047 0.60022 308 H 31 s Val( 1s) 0.79237 0.06506 309 H 31 s Ryd( 2s) 0.00178 0.65633 310 H 32 s Val( 1s) 0.79237 0.06506 311 H 32 s Ryd( 2s) 0.00178 0.65633 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.32141 1.99999 4.30741 0.01401 6.32141 O 2 -0.52086 2.00000 6.50685 0.01401 8.52086 C 3 0.32892 2.00000 3.65068 0.02041 5.67108 C 4 -0.31723 2.00000 4.30509 0.01214 6.31723 C 5 -0.17815 2.00000 4.16466 0.01349 6.17815 C 6 -0.11024 2.00000 4.09668 0.01357 6.11024 C 7 -0.19659 2.00000 4.18459 0.01200 6.19659 C 8 -0.27297 2.00000 4.25858 0.01440 6.27297 H 9 0.24959 0.00000 0.74923 0.00118 0.75041 H 10 0.23476 0.00000 0.76435 0.00089 0.76524 C 11 0.15368 2.00000 3.82234 0.02398 5.84632 C 12 -0.33997 2.00000 4.33029 0.00968 6.33997 C 13 0.34101 2.00000 3.63595 0.02304 5.65899 O 14 -0.31502 2.00000 6.29921 0.01581 8.31502 N 15 -0.14217 2.00000 5.11868 0.02349 7.14217 C 16 -0.10655 2.00000 4.09309 0.01347 6.10655 C 17 -0.20332 2.00000 4.19016 0.01316 6.20332 C 18 -0.23048 2.00000 4.21667 0.01382 6.23048 C 19 -0.22689 2.00000 4.21334 0.01356 6.22689 C 20 -0.23294 2.00000 4.21903 0.01392 6.23294 C 21 -0.20317 2.00000 4.19120 0.01198 6.20317 H 22 0.23683 0.00000 0.76229 0.00088 0.76317 H 23 0.24145 0.00000 0.75775 0.00080 0.75855 H 24 0.24054 0.00000 0.75868 0.00078 0.75946 H 25 0.24242 0.00000 0.75680 0.00078 0.75758 H 26 0.25596 0.00000 0.74293 0.00111 0.74404 H 27 0.24927 0.00000 0.75032 0.00040 0.75073 H 28 0.25827 0.00000 0.74053 0.00120 0.74173 H 29 0.24233 0.00000 0.75686 0.00080 0.75767 H 30 0.23124 0.00000 0.76829 0.00047 0.76876 H 31 0.20584 0.00000 0.79237 0.00178 0.79416 H 32 0.20584 0.00000 0.79237 0.00178 0.79416 ==================================================================== * Total * 0.00000 37.99993 93.69726 0.30281 132.00000 Natural Population --------------------------------------------------------- Core 37.99993 ( 99.9998% of 38) Valence 93.69726 ( 99.6779% of 94) Natural Minimal Basis 131.69719 ( 99.7706% of 132) Natural Rydberg Basis 0.30281 ( 0.2294% of 132) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.59)2p( 4.91)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.84)2p( 2.81)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.96)2p( 3.34)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.21)3p( 0.01) C 6 [core]2s( 0.88)2p( 3.22)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.23)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.29)3p( 0.01) H 9 1s( 0.75) H 10 1s( 0.76) C 11 [core]2s( 0.86)2p( 2.96)3p( 0.02)3d( 0.01) C 12 [core]2s( 0.97)2p( 3.36)3p( 0.01) C 13 [core]2s( 0.85)2p( 2.79)3p( 0.01)3d( 0.01) O 14 [core]2s( 1.62)2p( 4.68)3d( 0.01) N 15 [core]2s( 1.49)2p( 3.63)3p( 0.01)3d( 0.01) C 16 [core]2s( 0.88)2p( 3.21)3p( 0.01) C 17 [core]2s( 0.96)2p( 3.23)3p( 0.01) C 18 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 19 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 20 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 21 [core]2s( 0.95)2p( 3.24)3p( 0.01) H 22 1s( 0.76) H 23 1s( 0.76) H 24 1s( 0.76) H 25 1s( 0.76) H 26 1s( 0.74) H 27 1s( 0.75) H 28 1s( 0.74) H 29 1s( 0.76) H 30 1s( 0.77) H 31 1s( 0.79) H 32 1s( 0.79) 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 1.90 123.74711 8.25289 19 36 0 11 8 8 2 2 1.88 124.36404 7.63596 19 37 0 10 7 8 3 2 1.87 124.36404 7.63596 19 37 0 10 7 8 4 2 1.83 124.23044 7.76956 19 36 0 11 7 8 5 2 1.78 124.23044 7.76956 19 36 0 11 7 8 6 2 1.71 125.35947 6.64053 19 37 0 10 5 8 7 2 1.69 125.98315 6.01685 19 38 0 9 4 8 8 2 1.67 126.66147 5.33853 19 39 0 8 3 8 9 2 1.66 127.33015 4.66985 19 40 0 7 2 8 10 2 1.65 127.33015 4.66985 19 40 0 7 2 8 11 2 1.64 127.86267 4.13733 19 41 0 6 1 8 12 2 1.63 128.45044 3.54956 19 42 0 5 0 8 13 2 1.61 128.45044 3.54956 19 42 0 5 0 8 14 2 1.56 128.45044 3.54956 19 42 0 5 0 8 15 2 1.63 128.45044 3.54956 19 42 0 5 0 8 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 37.99993 (100.000% of 38) Valence Lewis 90.45051 ( 96.224% of 94) ================== ============================= Total Lewis 128.45044 ( 97.311% of 132) ----------------------------------------------------- Valence non-Lewis 3.35737 ( 2.543% of 132) Rydberg non-Lewis 0.19219 ( 0.146% of 132) ================== ============================= Total non-Lewis 3.54956 ( 2.689% of 132) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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) O 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 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (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 11. (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 12. (2.00000) CR ( 1) O 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) N 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 14. (2.00000) CR ( 1) C 16 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 17 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) C 18 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. (2.00000) CR ( 1) C 19 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 18. (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 19. (2.00000) CR ( 1) C 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 20. (1.96396) LP ( 1) O 2 s( 38.81%)p 1.57( 61.11%)d 0.00( 0.08%) 0.0000 0.6229 0.0050 0.0011 -0.5732 0.0038 -0.5316 0.0028 0.0000 0.0000 -0.0257 0.0000 0.0000 -0.0026 0.0108 21. (1.83602) LP ( 2) O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0013 0.0000 0.0262 0.0201 0.0000 0.0000 22. (1.97693) LP ( 1) O 14 s( 43.72%)p 1.29( 56.21%)d 0.00( 0.07%) 0.0000 0.6612 0.0031 -0.0002 0.6648 -0.0094 0.3465 0.0016 0.0000 0.0000 -0.0191 0.0000 0.0000 -0.0128 0.0117 23. (1.71129) LP ( 2) O 14 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0013 0.0000 -0.0313 -0.0212 0.0000 0.0000 24. (1.95564) LP ( 1) N 15 s( 46.98%)p 1.13( 52.94%)d 0.00( 0.08%) 0.0000 0.6853 0.0109 0.0005 0.1299 0.0059 0.7155 -0.0247 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0233 0.0150 25. (1.99290) BD ( 1) C 1- O 2 ( 31.81%) 0.5640* C 1 s( 20.41%)p 3.89( 79.35%)d 0.01( 0.24%) 0.0000 0.4506 -0.0324 0.0008 0.2488 -0.0175 -0.8537 -0.0499 0.0000 0.0000 -0.0233 0.0000 0.0000 -0.0348 -0.0250 ( 68.19%) 0.8257* O 2 s( 28.11%)p 2.55( 71.75%)d 0.00( 0.13%) 0.0000 0.5302 -0.0078 -0.0010 -0.1899 -0.0211 0.8252 -0.0010 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0293 -0.0216 26. (1.99107) BD ( 1) C 1- H 30 ( 61.65%) 0.7852* C 1 s( 26.16%)p 2.82( 73.74%)d 0.00( 0.10%) 0.0000 0.5114 -0.0061 0.0008 -0.8584 0.0147 0.0192 -0.0037 0.0000 0.0000 0.0009 0.0000 0.0000 0.0277 -0.0142 ( 38.35%) 0.6193* H 30 s(100.00%) 1.0000 0.0008 27. (1.99592) BD ( 1) C 1- H 31 ( 60.90%) 0.7804* C 1 s( 26.75%)p 2.74( 73.16%)d 0.00( 0.10%) 0.0000 0.5171 0.0107 -0.0005 0.3155 -0.0174 0.3637 0.0081 0.7067 0.0001 0.0093 0.0157 0.0196 -0.0005 0.0160 ( 39.10%) 0.6253* H 31 s(100.00%) 1.0000 0.0047 28. (1.99592) BD ( 1) C 1- H 32 ( 60.90%) 0.7804* C 1 s( 26.75%)p 2.74( 73.16%)d 0.00( 0.10%) 0.0000 0.5171 0.0107 -0.0005 0.3155 -0.0174 0.3637 0.0081 -0.7067 -0.0001 0.0093 -0.0157 -0.0196 -0.0005 0.0160 ( 39.10%) 0.6253* H 32 s(100.00%) 1.0000 0.0047 29. (1.99188) BD ( 1) O 2- C 3 ( 67.49%) 0.8215* O 2 s( 33.03%)p 2.02( 66.82%)d 0.00( 0.14%) 0.0000 0.5747 -0.0020 -0.0012 0.7961 0.0024 -0.1854 -0.0060 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0313 -0.0215 ( 32.51%) 0.5701* C 3 s( 25.46%)p 2.92( 74.35%)d 0.01( 0.19%) 0.0000 0.5041 -0.0229 0.0041 -0.8217 -0.0411 0.2579 -0.0133 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0316 -0.0212 30. (1.98161) BD ( 1) C 3- C 4 ( 50.16%) 0.7082* C 3 s( 37.94%)p 1.63( 62.01%)d 0.00( 0.05%) 0.0000 0.6159 0.0097 -0.0008 0.5533 -0.0052 0.5602 0.0050 0.0000 0.0000 0.0195 0.0000 0.0000 -0.0001 -0.0112 ( 49.84%) 0.7060* C 4 s( 34.15%)p 1.93( 65.77%)d 0.00( 0.07%) 0.0000 0.5844 -0.0042 -0.0025 -0.6377 -0.0222 -0.5004 0.0113 0.0000 0.0000 0.0211 0.0000 0.0000 0.0034 -0.0168 31. (1.64378) BD ( 2) C 3- C 4 ( 46.03%) 0.6785* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0130 0.0000 0.0207 0.0062 0.0000 0.0000 ( 53.97%) 0.7346* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0089 0.0000 -0.0061 -0.0197 0.0000 0.0000 32. (1.97566) BD ( 1) C 3- C 8 ( 50.53%) 0.7108* C 3 s( 36.40%)p 1.75( 63.55%)d 0.00( 0.05%) 0.0000 0.6033 0.0020 -0.0011 0.1244 -0.0344 -0.7866 0.0054 0.0000 0.0000 -0.0040 0.0000 0.0000 -0.0194 -0.0112 ( 49.47%) 0.7034* C 8 s( 34.21%)p 1.92( 65.71%)d 0.00( 0.07%) 0.0000 0.5849 -0.0070 -0.0020 -0.1775 -0.0295 0.7904 0.0088 0.0000 0.0000 -0.0071 0.0000 0.0000 -0.0196 -0.0168 33. (1.97593) BD ( 1) C 4- C 5 ( 50.42%) 0.7101* C 4 s( 36.35%)p 1.75( 63.59%)d 0.00( 0.06%) 0.0000 0.6028 -0.0115 0.0000 0.7540 0.0247 -0.2575 0.0220 0.0000 0.0000 -0.0143 0.0000 0.0000 0.0121 -0.0163 ( 49.58%) 0.7041* C 5 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 0.5970 -0.0137 0.0005 -0.7511 -0.0039 0.2779 0.0365 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0168 -0.0156 34. (1.97948) BD ( 1) C 4- H 29 ( 62.16%) 0.7884* C 4 s( 29.42%)p 2.40( 70.51%)d 0.00( 0.07%) 0.0000 0.5422 0.0122 0.0023 -0.1517 0.0138 0.8257 -0.0082 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0201 -0.0157 ( 37.84%) 0.6151* H 29 s(100.00%) 1.0000 0.0013 35. (1.97434) BD ( 1) C 5- C 6 ( 48.68%) 0.6977* C 5 s( 35.07%)p 1.85( 64.86%)d 0.00( 0.07%) 0.0000 0.5922 -0.0039 -0.0034 0.1804 0.0181 -0.7847 -0.0015 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0191 -0.0160 ( 51.32%) 0.7164* C 6 s( 34.17%)p 1.93( 65.79%)d 0.00( 0.04%) 0.0000 0.5845 -0.0004 -0.0002 -0.1462 0.0104 0.7977 0.0059 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0155 -0.0133 36. (1.64273) BD ( 2) C 5- C 6 ( 46.03%) 0.6784* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0005 0.0000 -0.0065 -0.0206 0.0000 0.0000 ( 53.97%) 0.7346* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0021 0.0000 -0.0069 0.0119 0.0000 0.0000 37. (1.98066) BD ( 1) C 5- H 28 ( 63.02%) 0.7938* C 5 s( 29.20%)p 2.42( 70.73%)d 0.00( 0.07%) 0.0000 0.5401 0.0137 0.0022 0.6335 -0.0136 0.5529 -0.0067 0.0000 0.0000 0.0219 0.0000 0.0000 0.0034 -0.0155 ( 36.98%) 0.6081* H 28 s(100.00%) 1.0000 0.0024 38. (1.97521) BD ( 1) C 6- C 7 ( 51.08%) 0.7147* C 6 s( 34.00%)p 1.94( 65.95%)d 0.00( 0.05%) 0.0000 0.5831 -0.0014 -0.0002 -0.6076 0.0045 -0.5387 -0.0115 0.0000 0.0000 0.0169 0.0000 0.0000 0.0016 -0.0135 ( 48.92%) 0.6994* C 7 s( 35.31%)p 1.83( 64.63%)d 0.00( 0.07%) 0.0000 0.5942 -0.0035 -0.0032 0.6318 0.0153 0.4968 -0.0100 0.0000 0.0000 0.0197 0.0000 0.0000 0.0028 -0.0160 39. (1.97074) BD ( 1) C 6- C 11 ( 49.81%) 0.7058* C 6 s( 31.77%)p 2.15( 68.17%)d 0.00( 0.05%) 0.0000 0.5637 -0.0003 0.0003 0.7802 -0.0086 -0.2700 0.0030 0.0000 0.0000 -0.0112 0.0000 0.0000 0.0143 -0.0136 ( 50.19%) 0.7085* C 11 s( 35.81%)p 1.79( 64.15%)d 0.00( 0.04%) 0.0000 0.5984 0.0063 -0.0018 -0.7587 0.0256 0.2552 -0.0063 0.0000 0.0000 -0.0118 0.0000 0.0000 0.0115 -0.0111 40. (1.97730) BD ( 1) C 7- C 8 ( 50.06%) 0.7076* C 7 s( 35.94%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 0.5994 -0.0108 0.0003 -0.7595 -0.0242 0.2489 -0.0251 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0135 -0.0157 ( 49.94%) 0.7066* C 8 s( 36.28%)p 1.75( 63.66%)d 0.00( 0.06%) 0.0000 0.6022 -0.0119 0.0000 0.7472 0.0042 -0.2774 -0.0363 0.0000 0.0000 -0.0090 0.0000 0.0000 0.0170 -0.0158 41. (1.71087) BD ( 2) C 7- C 8 ( 48.09%) 0.6935* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0062 0.0000 -0.0156 0.0149 0.0000 0.0000 ( 51.91%) 0.7205* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0107 0.0000 0.0206 0.0059 0.0000 0.0000 42. (1.98184) BD ( 1) C 7- H 10 ( 61.82%) 0.7863* C 7 s( 28.66%)p 2.49( 71.26%)d 0.00( 0.07%) 0.0000 0.5353 0.0116 0.0022 0.1501 -0.0104 -0.8306 0.0108 0.0000 0.0000 -0.0076 0.0000 0.0000 -0.0211 -0.0156 ( 38.18%) 0.6179* H 10 s(100.00%) 1.0000 0.0014 43. (1.98008) BD ( 1) C 8- H 9 ( 62.53%) 0.7908* C 8 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 0.5424 0.0146 0.0018 -0.6390 0.0128 -0.5444 0.0059 0.0000 0.0000 0.0206 0.0000 0.0000 0.0048 -0.0153 ( 37.47%) 0.6121* H 9 s(100.00%) 1.0000 0.0020 44. (1.96994) BD ( 1) C 11- C 12 ( 50.22%) 0.7087* C 11 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.05%) 0.0000 0.5860 0.0102 0.0002 0.1974 -0.0246 -0.7851 0.0022 0.0000 0.0000 -0.0111 0.0000 0.0000 -0.0133 -0.0133 ( 49.78%) 0.7055* C 12 s( 32.35%)p 2.09( 67.58%)d 0.00( 0.07%) 0.0000 0.5688 -0.0003 -0.0018 -0.3813 -0.0235 0.7278 -0.0067 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0177 -0.0177 45. (1.98966) BD ( 1) C 11- N 15 ( 42.27%) 0.6502* C 11 s( 29.78%)p 2.35( 70.12%)d 0.00( 0.10%) 0.0000 0.5452 -0.0235 0.0035 0.6189 0.0159 0.5617 0.0480 0.0000 0.0000 0.0254 0.0000 0.0000 0.0063 -0.0183 ( 57.73%) 0.7598* N 15 s( 38.74%)p 1.58( 61.05%)d 0.01( 0.21%) 0.0000 0.6224 -0.0068 -0.0015 -0.6138 -0.0125 -0.4832 0.0115 0.0000 0.0000 0.0374 0.0000 0.0000 -0.0058 -0.0259 46. (1.88802) BD ( 2) C 11- N 15 ( 40.24%) 0.6344* C 11 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0078 0.0000 0.0315 0.0214 0.0000 0.0000 ( 59.76%) 0.7730* N 15 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0010 0.0000 -0.0175 -0.0466 0.0000 0.0000 47. (1.97900) BD ( 1) C 12- C 13 ( 49.70%) 0.7050* C 12 s( 34.08%)p 1.93( 65.83%)d 0.00( 0.08%) 0.0000 0.5838 -0.0070 -0.0027 0.8103 0.0124 -0.0313 -0.0248 0.0000 0.0000 0.0068 0.0000 0.0000 0.0209 -0.0184 ( 50.30%) 0.7093* C 13 s( 39.01%)p 1.56( 60.94%)d 0.00( 0.05%) 0.0000 0.6246 0.0020 0.0003 -0.7678 0.0066 -0.1391 -0.0228 0.0000 0.0000 0.0021 0.0000 0.0000 0.0188 -0.0116 48. (1.78842) BD ( 2) C 12- C 13 ( 54.23%) 0.7364* C 12 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0073 0.0000 0.0231 0.0139 0.0000 0.0000 ( 45.77%) 0.6765* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0040 0.0000 -0.0246 0.0013 0.0000 0.0000 49. (1.98188) BD ( 1) C 12- H 27 ( 62.53%) 0.7907* C 12 s( 33.45%)p 1.99( 66.49%)d 0.00( 0.06%) 0.0000 0.5783 0.0032 0.0037 -0.4432 0.0015 -0.6844 0.0035 0.0000 0.0000 0.0181 0.0000 0.0000 -0.0092 -0.0139 ( 37.47%) 0.6121* H 27 s(100.00%) 1.0000 0.0014 50. (1.99160) BD ( 1) C 13- O 14 ( 31.92%) 0.5650* C 13 s( 23.11%)p 3.32( 76.69%)d 0.01( 0.21%) 0.0000 0.4804 -0.0170 0.0034 0.2372 0.0408 0.8413 0.0351 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0348 -0.0238 ( 68.08%) 0.8251* O 14 s( 33.79%)p 1.95( 66.03%)d 0.01( 0.17%) 0.0000 0.5813 0.0007 -0.0026 -0.1625 0.0094 -0.7961 -0.0008 0.0000 0.0000 0.0253 0.0000 0.0000 -0.0240 -0.0230 51. (1.97441) BD ( 1) C 13- C 16 ( 49.76%) 0.7054* C 13 s( 37.81%)p 1.64( 62.15%)d 0.00( 0.04%) 0.0000 0.6149 0.0030 -0.0012 0.5935 -0.0183 -0.5180 0.0222 0.0000 0.0000 -0.0176 0.0000 0.0000 0.0064 -0.0094 ( 50.24%) 0.7088* C 16 s( 31.30%)p 2.19( 68.65%)d 0.00( 0.06%) 0.0000 0.5594 -0.0023 0.0006 -0.6211 0.0066 0.5483 -0.0028 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0019 -0.0140 52. (1.98365) BD ( 1) O 14- N 15 ( 62.78%) 0.7924* O 14 s( 22.42%)p 3.45( 77.37%)d 0.01( 0.21%) 0.0000 0.4734 -0.0097 0.0035 -0.7273 0.0113 0.4934 0.0340 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0331 -0.0263 ( 37.22%) 0.6101* N 15 s( 14.30%)p 5.97( 85.36%)d 0.02( 0.34%) 0.0000 0.3765 -0.0348 0.0013 0.7730 0.0770 -0.4998 0.0186 0.0000 0.0000 -0.0470 0.0000 0.0000 -0.0086 -0.0339 53. (1.97463) BD ( 1) C 16- C 17 ( 51.68%) 0.7189* C 16 s( 34.36%)p 1.91( 65.59%)d 0.00( 0.04%) 0.0000 0.5862 0.0010 -0.0001 0.7643 -0.0021 0.2677 0.0103 0.0000 0.0000 0.0112 0.0000 0.0000 0.0118 -0.0131 ( 48.32%) 0.6951* C 17 s( 34.60%)p 1.89( 65.33%)d 0.00( 0.07%) 0.0000 0.5882 -0.0050 -0.0029 -0.7744 -0.0116 -0.2306 0.0147 0.0000 0.0000 0.0129 0.0000 0.0000 0.0160 -0.0163 54. (1.63001) BD ( 2) C 16- C 17 ( 52.16%) 0.7222* C 16 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0012 0.0000 0.0137 0.0015 0.0000 0.0000 ( 47.84%) 0.6917* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0020 0.0000 -0.0134 -0.0161 0.0000 0.0000 55. (1.97336) BD ( 1) C 16- C 21 ( 51.46%) 0.7174* C 16 s( 34.28%)p 1.92( 65.68%)d 0.00( 0.05%) 0.0000 0.5855 -0.0007 -0.0005 -0.1718 -0.0114 -0.7919 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 -0.0144 -0.0134 ( 48.54%) 0.6967* C 21 s( 34.94%)p 1.86( 64.99%)d 0.00( 0.07%) 0.0000 0.5911 -0.0045 -0.0029 0.1298 -0.0162 0.7954 0.0095 0.0000 0.0000 0.0083 0.0000 0.0000 -0.0185 -0.0162 56. (1.98069) BD ( 1) C 17- C 18 ( 50.20%) 0.7085* C 17 s( 35.86%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0000 0.5987 -0.0118 0.0002 0.6089 0.0332 -0.5183 0.0144 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0003 -0.0154 ( 49.80%) 0.7057* C 18 s( 35.43%)p 1.82( 64.50%)d 0.00( 0.07%) 0.0000 0.5952 -0.0084 -0.0005 -0.5875 0.0094 0.5463 0.0347 0.0000 0.0000 -0.0196 0.0000 0.0000 0.0043 -0.0161 57. (1.98202) BD ( 1) C 17- H 26 ( 62.91%) 0.7931* C 17 s( 29.47%)p 2.39( 70.46%)d 0.00( 0.07%) 0.0000 0.5427 0.0131 0.0021 0.1668 0.0030 0.8225 -0.0140 0.0000 0.0000 0.0080 0.0000 0.0000 -0.0207 -0.0155 ( 37.09%) 0.6090* H 26 s(100.00%) 1.0000 0.0022 58. (1.98180) BD ( 1) C 18- C 19 ( 50.02%) 0.7073* C 18 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 0.5946 -0.0082 -0.0007 -0.1344 0.0285 -0.7914 -0.0226 0.0000 0.0000 0.0092 0.0000 0.0000 -0.0176 -0.0156 ( 49.98%) 0.7070* C 19 s( 35.37%)p 1.83( 64.56%)d 0.00( 0.07%) 0.0000 0.5947 -0.0079 -0.0006 0.1808 0.0350 0.7821 0.0098 0.0000 0.0000 0.0060 0.0000 0.0000 -0.0190 -0.0159 59. (1.65042) BD ( 2) C 18- C 19 ( 50.15%) 0.7082* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0124 0.0000 -0.0146 -0.0148 0.0000 0.0000 ( 49.85%) 0.7060* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 -0.0074 0.0196 0.0000 0.0000 60. (1.98310) BD ( 1) C 18- H 25 ( 62.21%) 0.7888* C 18 s( 29.14%)p 2.43( 70.79%)d 0.00( 0.07%) 0.0000 0.5396 0.0135 0.0010 0.7968 -0.0149 0.2697 -0.0050 0.0000 0.0000 0.0137 0.0000 0.0000 0.0177 -0.0156 ( 37.79%) 0.6147* H 25 s(100.00%) 1.0000 0.0015 61. (1.98149) BD ( 1) C 19- C 20 ( 49.89%) 0.7063* C 19 s( 35.27%)p 1.83( 64.66%)d 0.00( 0.07%) 0.0000 0.5939 -0.0081 -0.0005 -0.7542 -0.0056 -0.2766 -0.0359 0.0000 0.0000 0.0105 0.0000 0.0000 0.0170 -0.0159 ( 50.11%) 0.7079* C 20 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.06%) 0.0000 0.5948 -0.0077 -0.0008 0.7688 0.0256 0.2307 -0.0257 0.0000 0.0000 0.0132 0.0000 0.0000 0.0147 -0.0157 62. (1.98372) BD ( 1) C 19- H 24 ( 62.13%) 0.7882* C 19 s( 29.29%)p 2.41( 70.64%)d 0.00( 0.07%) 0.0000 0.5410 0.0130 0.0010 0.6297 -0.0111 -0.5565 0.0101 0.0000 0.0000 -0.0223 0.0000 0.0000 0.0027 -0.0156 ( 37.87%) 0.6154* H 24 s(100.00%) 1.0000 0.0015 63. (1.98057) BD ( 1) C 20- C 21 ( 49.70%) 0.7050* C 20 s( 35.42%)p 1.82( 64.52%)d 0.00( 0.07%) 0.0000 0.5950 -0.0091 -0.0003 -0.6146 -0.0339 0.5159 -0.0132 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0006 -0.0162 ( 50.30%) 0.7092* C 21 s( 36.00%)p 1.78( 63.94%)d 0.00( 0.06%) 0.0000 0.5999 -0.0111 0.0004 0.5873 -0.0097 -0.5415 -0.0337 0.0000 0.0000 -0.0186 0.0000 0.0000 0.0047 -0.0154 64. (1.67458) BD ( 2) C 20- C 21 ( 50.16%) 0.7082* C 20 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0125 0.0000 -0.0066 0.0199 0.0000 0.0000 ( 49.84%) 0.7060* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0065 0.0000 0.0202 -0.0041 0.0000 0.0000 65. (1.98315) BD ( 1) C 20- H 23 ( 62.16%) 0.7884* C 20 s( 29.14%)p 2.43( 70.79%)d 0.00( 0.07%) 0.0000 0.5396 0.0137 0.0009 -0.1698 0.0039 -0.8239 0.0153 0.0000 0.0000 0.0091 0.0000 0.0000 -0.0205 -0.0156 ( 37.84%) 0.6151* H 23 s(100.00%) 1.0000 0.0014 66. (1.98263) BD ( 1) C 21- H 22 ( 61.93%) 0.7870* C 21 s( 28.98%)p 2.45( 70.95%)d 0.00( 0.07%) 0.0000 0.5382 0.0124 0.0020 -0.7979 0.0146 -0.2693 -0.0038 0.0000 0.0000 0.0133 0.0000 0.0000 0.0179 -0.0156 ( 38.07%) 0.6170* H 22 s(100.00%) 1.0000 0.0015 ---------------- non-Lewis ---------------------------------------------------- 67. (0.00772) BD*( 1) C 1- O 2 ( 68.19%) 0.8257* C 1 s( 20.41%)p 3.89( 79.35%)d 0.01( 0.24%) 0.0000 0.4506 -0.0324 0.0008 0.2488 -0.0175 -0.8537 -0.0499 0.0000 0.0000 -0.0233 0.0000 0.0000 -0.0348 -0.0250 ( 31.81%) -0.5640* O 2 s( 28.11%)p 2.55( 71.75%)d 0.00( 0.13%) 0.0000 0.5302 -0.0078 -0.0010 -0.1899 -0.0211 0.8252 -0.0010 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0293 -0.0216 68. (0.00756) BD*( 1) C 1- H 30 ( 38.35%) 0.6193* C 1 s( 26.16%)p 2.82( 73.74%)d 0.00( 0.10%) 0.0000 -0.5114 0.0061 -0.0008 0.8584 -0.0147 -0.0192 0.0037 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0277 0.0142 ( 61.65%) -0.7852* H 30 s(100.00%) -1.0000 -0.0008 69. (0.01955) BD*( 1) C 1- H 31 ( 39.10%) 0.6253* C 1 s( 26.75%)p 2.74( 73.16%)d 0.00( 0.10%) 0.0000 -0.5171 -0.0107 0.0005 -0.3155 0.0174 -0.3637 -0.0081 -0.7067 -0.0001 -0.0093 -0.0157 -0.0196 0.0005 -0.0160 ( 60.90%) -0.7804* H 31 s(100.00%) -1.0000 -0.0047 70. (0.01955) BD*( 1) C 1- H 32 ( 39.10%) 0.6253* C 1 s( 26.75%)p 2.74( 73.16%)d 0.00( 0.10%) 0.0000 -0.5171 -0.0107 0.0005 -0.3155 0.0174 -0.3637 -0.0081 0.7067 0.0001 -0.0093 0.0157 0.0196 0.0005 -0.0160 ( 60.90%) -0.7804* H 32 s(100.00%) -1.0000 -0.0047 71. (0.02836) BD*( 1) O 2- C 3 ( 32.51%) 0.5701* O 2 s( 33.03%)p 2.02( 66.82%)d 0.00( 0.14%) 0.0000 -0.5747 0.0020 0.0012 -0.7961 -0.0024 0.1854 0.0060 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0313 0.0215 ( 67.49%) -0.8215* C 3 s( 25.46%)p 2.92( 74.35%)d 0.01( 0.19%) 0.0000 -0.5041 0.0229 -0.0041 0.8217 0.0411 -0.2579 0.0133 0.0000 0.0000 0.0201 0.0000 0.0000 -0.0316 0.0212 72. (0.02794) BD*( 1) C 3- C 4 ( 49.84%) 0.7060* C 3 s( 37.94%)p 1.63( 62.01%)d 0.00( 0.05%) 0.0000 0.6159 0.0097 -0.0008 0.5533 -0.0052 0.5602 0.0050 0.0000 0.0000 0.0195 0.0000 0.0000 -0.0001 -0.0112 ( 50.16%) -0.7082* C 4 s( 34.15%)p 1.93( 65.77%)d 0.00( 0.07%) 0.0000 0.5844 -0.0042 -0.0025 -0.6377 -0.0222 -0.5004 0.0113 0.0000 0.0000 0.0211 0.0000 0.0000 0.0034 -0.0168 73. (0.39872) BD*( 2) C 3- C 4 ( 53.97%) 0.7346* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0130 0.0000 0.0207 0.0062 0.0000 0.0000 ( 46.03%) -0.6785* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0089 0.0000 -0.0061 -0.0197 0.0000 0.0000 74. (0.02174) BD*( 1) C 3- C 8 ( 49.47%) 0.7034* C 3 s( 36.40%)p 1.75( 63.55%)d 0.00( 0.05%) 0.0000 0.6033 0.0020 -0.0011 0.1244 -0.0344 -0.7866 0.0054 0.0000 0.0000 -0.0040 0.0000 0.0000 -0.0194 -0.0112 ( 50.53%) -0.7108* C 8 s( 34.21%)p 1.92( 65.71%)d 0.00( 0.07%) 0.0000 0.5849 -0.0070 -0.0020 -0.1775 -0.0295 0.7904 0.0088 0.0000 0.0000 -0.0071 0.0000 0.0000 -0.0196 -0.0168 75. (0.01199) BD*( 1) C 4- C 5 ( 49.58%) 0.7041* C 4 s( 36.35%)p 1.75( 63.59%)d 0.00( 0.06%) 0.0000 0.6028 -0.0115 0.0000 0.7540 0.0247 -0.2575 0.0220 0.0000 0.0000 -0.0143 0.0000 0.0000 0.0121 -0.0163 ( 50.42%) -0.7101* C 5 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 0.5970 -0.0137 0.0005 -0.7511 -0.0039 0.2779 0.0365 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0168 -0.0156 76. (0.01264) BD*( 1) C 4- H 29 ( 37.84%) 0.6151* C 4 s( 29.42%)p 2.40( 70.51%)d 0.00( 0.07%) 0.0000 -0.5422 -0.0122 -0.0023 0.1517 -0.0138 -0.8257 0.0082 0.0000 0.0000 0.0080 0.0000 0.0000 0.0201 0.0157 ( 62.16%) -0.7884* H 29 s(100.00%) -1.0000 -0.0013 77. (0.02030) BD*( 1) C 5- C 6 ( 51.32%) 0.7164* C 5 s( 35.07%)p 1.85( 64.86%)d 0.00( 0.07%) 0.0000 0.5922 -0.0039 -0.0034 0.1804 0.0181 -0.7847 -0.0015 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0191 -0.0160 ( 48.68%) -0.6977* C 6 s( 34.17%)p 1.93( 65.79%)d 0.00( 0.04%) 0.0000 0.5845 -0.0004 -0.0002 -0.1462 0.0104 0.7977 0.0059 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0155 -0.0133 78. (0.37563) BD*( 2) C 5- C 6 ( 53.97%) 0.7346* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0005 0.0000 -0.0065 -0.0206 0.0000 0.0000 ( 46.03%) -0.6784* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0021 0.0000 -0.0069 0.0119 0.0000 0.0000 79. (0.01277) BD*( 1) C 5- H 28 ( 36.98%) 0.6081* C 5 s( 29.20%)p 2.42( 70.73%)d 0.00( 0.07%) 0.0000 -0.5401 -0.0137 -0.0022 -0.6335 0.0136 -0.5529 0.0067 0.0000 0.0000 -0.0219 0.0000 0.0000 -0.0034 0.0155 ( 63.02%) -0.7938* H 28 s(100.00%) -1.0000 -0.0024 80. (0.02036) BD*( 1) C 6- C 7 ( 48.92%) 0.6994* C 6 s( 34.00%)p 1.94( 65.95%)d 0.00( 0.05%) 0.0000 -0.5831 0.0014 0.0002 0.6076 -0.0045 0.5387 0.0115 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0016 0.0135 ( 51.08%) -0.7147* C 7 s( 35.31%)p 1.83( 64.63%)d 0.00( 0.07%) 0.0000 -0.5942 0.0035 0.0032 -0.6318 -0.0153 -0.4968 0.0100 0.0000 0.0000 -0.0197 0.0000 0.0000 -0.0028 0.0160 81. (0.03014) BD*( 1) C 6- C 11 ( 50.19%) 0.7085* C 6 s( 31.77%)p 2.15( 68.17%)d 0.00( 0.05%) 0.0000 -0.5637 0.0003 -0.0003 -0.7802 0.0086 0.2700 -0.0030 0.0000 0.0000 0.0112 0.0000 0.0000 -0.0143 0.0136 ( 49.81%) -0.7058* C 11 s( 35.81%)p 1.79( 64.15%)d 0.00( 0.04%) 0.0000 -0.5984 -0.0063 0.0018 0.7587 -0.0256 -0.2552 0.0063 0.0000 0.0000 0.0118 0.0000 0.0000 -0.0115 0.0111 82. (0.01079) BD*( 1) C 7- C 8 ( 49.94%) 0.7066* C 7 s( 35.94%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 -0.5994 0.0108 -0.0003 0.7595 0.0242 -0.2489 0.0251 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0135 0.0157 ( 50.06%) -0.7076* C 8 s( 36.28%)p 1.75( 63.66%)d 0.00( 0.06%) 0.0000 -0.6022 0.0119 0.0000 -0.7472 -0.0042 0.2774 0.0363 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0170 0.0158 83. (0.31605) BD*( 2) C 7- C 8 ( 51.91%) 0.7205* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0062 0.0000 -0.0156 0.0149 0.0000 0.0000 ( 48.09%) -0.6935* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0107 0.0000 0.0206 0.0059 0.0000 0.0000 84. (0.01240) BD*( 1) C 7- H 10 ( 38.18%) 0.6179* C 7 s( 28.66%)p 2.49( 71.26%)d 0.00( 0.07%) 0.0000 -0.5353 -0.0116 -0.0022 -0.1501 0.0104 0.8306 -0.0108 0.0000 0.0000 0.0076 0.0000 0.0000 0.0211 0.0156 ( 61.82%) -0.7863* H 10 s(100.00%) -1.0000 -0.0014 85. (0.01163) BD*( 1) C 8- H 9 ( 37.47%) 0.6121* C 8 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 -0.5424 -0.0146 -0.0018 0.6390 -0.0128 0.5444 -0.0059 0.0000 0.0000 -0.0206 0.0000 0.0000 -0.0048 0.0153 ( 62.53%) -0.7908* H 9 s(100.00%) -1.0000 -0.0020 86. (0.02466) BD*( 1) C 11- C 12 ( 49.78%) 0.7055* C 11 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.05%) 0.0000 0.5860 0.0102 0.0002 0.1974 -0.0246 -0.7851 0.0022 0.0000 0.0000 -0.0111 0.0000 0.0000 -0.0133 -0.0133 ( 50.22%) -0.7087* C 12 s( 32.35%)p 2.09( 67.58%)d 0.00( 0.07%) 0.0000 0.5688 -0.0003 -0.0018 -0.3813 -0.0235 0.7278 -0.0067 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0177 -0.0177 87. (0.01662) BD*( 1) C 11- N 15 ( 57.73%) 0.7598* C 11 s( 29.78%)p 2.35( 70.12%)d 0.00( 0.10%) 0.0000 0.5452 -0.0235 0.0035 0.6189 0.0159 0.5617 0.0480 0.0000 0.0000 0.0254 0.0000 0.0000 0.0063 -0.0183 ( 42.27%) -0.6502* N 15 s( 38.74%)p 1.58( 61.05%)d 0.01( 0.21%) 0.0000 0.6224 -0.0068 -0.0015 -0.6138 -0.0125 -0.4832 0.0115 0.0000 0.0000 0.0374 0.0000 0.0000 -0.0058 -0.0259 88. (0.35483) BD*( 2) C 11- N 15 ( 59.76%) 0.7730* C 11 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0078 0.0000 0.0315 0.0214 0.0000 0.0000 ( 40.24%) -0.6344* N 15 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0010 0.0000 -0.0175 -0.0466 0.0000 0.0000 89. (0.01752) BD*( 1) C 12- C 13 ( 50.30%) 0.7093* C 12 s( 34.08%)p 1.93( 65.83%)d 0.00( 0.08%) 0.0000 -0.5838 0.0070 0.0027 -0.8103 -0.0124 0.0313 0.0248 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0209 0.0184 ( 49.70%) -0.7050* C 13 s( 39.01%)p 1.56( 60.94%)d 0.00( 0.05%) 0.0000 -0.6246 -0.0020 -0.0003 0.7678 -0.0066 0.1391 0.0228 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0188 0.0116 90. (0.29653) BD*( 2) C 12- C 13 ( 45.77%) 0.6765* C 12 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0073 0.0000 -0.0231 -0.0139 0.0000 0.0000 ( 54.23%) -0.7364* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0040 0.0000 0.0246 -0.0013 0.0000 0.0000 91. (0.01226) BD*( 1) C 12- H 27 ( 37.47%) 0.6121* C 12 s( 33.45%)p 1.99( 66.49%)d 0.00( 0.06%) 0.0000 -0.5783 -0.0032 -0.0037 0.4432 -0.0015 0.6844 -0.0035 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0092 0.0139 ( 62.53%) -0.7907* H 27 s(100.00%) -1.0000 -0.0014 92. (0.03647) BD*( 1) C 13- O 14 ( 68.08%) 0.8251* C 13 s( 23.11%)p 3.32( 76.69%)d 0.01( 0.21%) 0.0000 0.4804 -0.0170 0.0034 0.2372 0.0408 0.8413 0.0351 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0348 -0.0238 ( 31.92%) -0.5650* O 14 s( 33.79%)p 1.95( 66.03%)d 0.01( 0.17%) 0.0000 0.5813 0.0007 -0.0026 -0.1625 0.0094 -0.7961 -0.0008 0.0000 0.0000 0.0253 0.0000 0.0000 -0.0240 -0.0230 93. (0.03006) BD*( 1) C 13- C 16 ( 50.24%) 0.7088* C 13 s( 37.81%)p 1.64( 62.15%)d 0.00( 0.04%) 0.0000 0.6149 0.0030 -0.0012 0.5935 -0.0183 -0.5180 0.0222 0.0000 0.0000 -0.0176 0.0000 0.0000 0.0064 -0.0094 ( 49.76%) -0.7054* C 16 s( 31.30%)p 2.19( 68.65%)d 0.00( 0.06%) 0.0000 0.5594 -0.0023 0.0006 -0.6211 0.0066 0.5483 -0.0028 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0019 -0.0140 94. (0.02338) BD*( 1) O 14- N 15 ( 37.22%) 0.6101* O 14 s( 22.42%)p 3.45( 77.37%)d 0.01( 0.21%) 0.0000 -0.4734 0.0097 -0.0035 0.7273 -0.0113 -0.4934 -0.0340 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0331 0.0263 ( 62.78%) -0.7924* N 15 s( 14.30%)p 5.97( 85.36%)d 0.02( 0.34%) 0.0000 -0.3765 0.0348 -0.0013 -0.7730 -0.0770 0.4998 -0.0186 0.0000 0.0000 0.0470 0.0000 0.0000 0.0086 0.0339 95. (0.02057) BD*( 1) C 16- C 17 ( 48.32%) 0.6951* C 16 s( 34.36%)p 1.91( 65.59%)d 0.00( 0.04%) 0.0000 -0.5862 -0.0010 0.0001 -0.7643 0.0021 -0.2677 -0.0103 0.0000 0.0000 -0.0112 0.0000 0.0000 -0.0118 0.0131 ( 51.68%) -0.7189* C 17 s( 34.60%)p 1.89( 65.33%)d 0.00( 0.07%) 0.0000 -0.5882 0.0050 0.0029 0.7744 0.0116 0.2306 -0.0147 0.0000 0.0000 -0.0129 0.0000 0.0000 -0.0160 0.0163 96. (0.37922) BD*( 2) C 16- C 17 ( 47.84%) 0.6917* C 16 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0012 0.0000 -0.0137 -0.0015 0.0000 0.0000 ( 52.16%) -0.7222* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0020 0.0000 0.0134 0.0161 0.0000 0.0000 97. (0.02064) BD*( 1) C 16- C 21 ( 48.54%) 0.6967* C 16 s( 34.28%)p 1.92( 65.68%)d 0.00( 0.05%) 0.0000 -0.5855 0.0007 0.0005 0.1718 0.0114 0.7919 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 0.0144 0.0134 ( 51.46%) -0.7174* C 21 s( 34.94%)p 1.86( 64.99%)d 0.00( 0.07%) 0.0000 -0.5911 0.0045 0.0029 -0.1298 0.0162 -0.7954 -0.0095 0.0000 0.0000 -0.0083 0.0000 0.0000 0.0185 0.0162 98. (0.01308) BD*( 1) C 17- C 18 ( 49.80%) 0.7057* C 17 s( 35.86%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0000 0.5987 -0.0118 0.0002 0.6089 0.0332 -0.5183 0.0144 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0003 -0.0154 ( 50.20%) -0.7085* C 18 s( 35.43%)p 1.82( 64.50%)d 0.00( 0.07%) 0.0000 0.5952 -0.0084 -0.0005 -0.5875 0.0094 0.5463 0.0347 0.0000 0.0000 -0.0196 0.0000 0.0000 0.0043 -0.0161 99. (0.01229) BD*( 1) C 17- H 26 ( 37.09%) 0.6090* C 17 s( 29.47%)p 2.39( 70.46%)d 0.00( 0.07%) 0.0000 -0.5427 -0.0131 -0.0021 -0.1668 -0.0030 -0.8225 0.0140 0.0000 0.0000 -0.0080 0.0000 0.0000 0.0207 0.0155 ( 62.91%) -0.7931* H 26 s(100.00%) -1.0000 -0.0022 100. (0.01465) BD*( 1) C 18- C 19 ( 49.98%) 0.7070* C 18 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 -0.5946 0.0082 0.0007 0.1344 -0.0285 0.7914 0.0226 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0176 0.0156 ( 50.02%) -0.7073* C 19 s( 35.37%)p 1.83( 64.56%)d 0.00( 0.07%) 0.0000 -0.5947 0.0079 0.0006 -0.1808 -0.0350 -0.7821 -0.0098 0.0000 0.0000 -0.0060 0.0000 0.0000 0.0190 0.0159 101. (0.32984) BD*( 2) C 18- C 19 ( 49.85%) 0.7060* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0124 0.0000 0.0146 0.0148 0.0000 0.0000 ( 50.15%) -0.7082* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0135 0.0000 0.0074 -0.0196 0.0000 0.0000 102. (0.01196) BD*( 1) C 18- H 25 ( 37.79%) 0.6147* C 18 s( 29.14%)p 2.43( 70.79%)d 0.00( 0.07%) 0.0000 -0.5396 -0.0135 -0.0010 -0.7968 0.0149 -0.2697 0.0050 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0177 0.0156 ( 62.21%) -0.7888* H 25 s(100.00%) -1.0000 -0.0015 103. (0.01459) BD*( 1) C 19- C 20 ( 50.11%) 0.7079* C 19 s( 35.27%)p 1.83( 64.66%)d 0.00( 0.07%) 0.0000 0.5939 -0.0081 -0.0005 -0.7542 -0.0056 -0.2766 -0.0359 0.0000 0.0000 0.0105 0.0000 0.0000 0.0170 -0.0159 ( 49.89%) -0.7063* C 20 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.06%) 0.0000 0.5948 -0.0077 -0.0008 0.7688 0.0256 0.2307 -0.0257 0.0000 0.0000 0.0132 0.0000 0.0000 0.0147 -0.0157 104. (0.01194) BD*( 1) C 19- H 24 ( 37.87%) 0.6154* C 19 s( 29.29%)p 2.41( 70.64%)d 0.00( 0.07%) 0.0000 -0.5410 -0.0130 -0.0010 -0.6297 0.0111 0.5565 -0.0101 0.0000 0.0000 0.0223 0.0000 0.0000 -0.0027 0.0156 ( 62.13%) -0.7882* H 24 s(100.00%) -1.0000 -0.0015 105. (0.01297) BD*( 1) C 20- C 21 ( 50.30%) 0.7092* C 20 s( 35.42%)p 1.82( 64.52%)d 0.00( 0.07%) 0.0000 -0.5950 0.0091 0.0003 0.6146 0.0339 -0.5159 0.0132 0.0000 0.0000 0.0201 0.0000 0.0000 -0.0006 0.0162 ( 49.70%) -0.7050* C 21 s( 36.00%)p 1.78( 63.94%)d 0.00( 0.06%) 0.0000 -0.5999 0.0111 -0.0004 -0.5873 0.0097 0.5415 0.0337 0.0000 0.0000 0.0186 0.0000 0.0000 -0.0047 0.0154 106. (0.31346) BD*( 2) C 20- C 21 ( 49.84%) 0.7060* C 20 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0125 0.0000 0.0066 -0.0199 0.0000 0.0000 ( 50.16%) -0.7082* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0065 0.0000 -0.0202 0.0041 0.0000 0.0000 107. (0.01186) BD*( 1) C 20- H 23 ( 37.84%) 0.6151* C 20 s( 29.14%)p 2.43( 70.79%)d 0.00( 0.07%) 0.0000 -0.5396 -0.0137 -0.0009 0.1698 -0.0039 0.8239 -0.0153 0.0000 0.0000 -0.0091 0.0000 0.0000 0.0205 0.0156 ( 62.16%) -0.7884* H 23 s(100.00%) -1.0000 -0.0014 108. (0.01214) BD*( 1) C 21- H 22 ( 38.07%) 0.6170* C 21 s( 28.98%)p 2.45( 70.95%)d 0.00( 0.07%) 0.0000 -0.5382 -0.0124 -0.0020 0.7979 -0.0146 0.2693 0.0038 0.0000 0.0000 -0.0133 0.0000 0.0000 -0.0179 0.0156 ( 61.93%) -0.7870* H 22 s(100.00%) -1.0000 -0.0015 109. (0.00210) RY ( 1) C 1 s( 21.12%)p 2.50( 52.75%)d 1.24( 26.13%) 0.0000 0.0046 0.4579 0.0385 -0.0215 -0.4189 -0.0496 0.5908 0.0000 0.0000 0.4161 0.0000 0.0000 -0.2823 0.0921 110. (0.00156) RY ( 2) C 1 s( 1.18%)p81.88( 96.91%)d 1.61( 1.90%) 0.0000 0.0242 0.0142 0.1051 0.0293 0.7827 -0.0351 0.5954 0.0000 0.0000 0.0115 0.0000 0.0000 0.1354 -0.0241 111. (0.00129) RY ( 3) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0249 -0.0415 0.0000 -0.1200 0.9916 0.0000 0.0000 112. (0.00031) RY ( 4) C 1 s( 8.84%)p 2.01( 17.79%)d 8.30( 73.37%) 0.0000 0.0016 0.2879 -0.0741 0.0117 -0.3104 -0.0231 0.2843 0.0000 0.0000 -0.6055 0.0000 0.0000 0.6026 -0.0632 113. (0.00025) RY ( 5) C 1 s( 0.00%)p 1.00( 97.31%)d 0.03( 2.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.9864 0.0000 0.1528 0.0596 0.0000 0.0000 114. (0.00003) RY ( 6) C 1 s( 13.45%)p 0.17( 2.32%)d 6.26( 84.23%) 115. (0.00001) RY ( 7) C 1 s( 45.73%)p 0.03( 1.27%)d 1.16( 52.99%) 116. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 2.58%)d37.71( 97.42%) 117. (0.00000) RY ( 9) C 1 s( 60.64%)p 0.37( 22.59%)d 0.28( 16.77%) 118. (0.00000) RY (10) C 1 s( 48.97%)p 0.14( 6.84%)d 0.90( 44.19%) 119. (0.00269) RY ( 1) O 2 s( 19.11%)p 3.81( 72.80%)d 0.42( 8.09%) 0.0000 0.0120 0.4362 -0.0266 0.0011 0.6133 0.0131 0.5930 0.0000 0.0000 0.2722 0.0000 0.0000 -0.0136 0.0814 120. (0.00227) RY ( 2) O 2 s( 0.00%)p 1.00( 97.57%)d 0.02( 2.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.9878 0.0000 0.1276 0.0894 0.0000 0.0000 121. (0.00053) RY ( 3) O 2 s( 9.12%)p 7.89( 71.98%)d 2.07( 18.90%) 0.0000 0.0043 0.3019 -0.0020 0.0081 0.4390 -0.0024 -0.7260 0.0000 0.0000 0.0773 0.0000 0.0000 -0.4265 0.0335 122. (0.00021) RY ( 4) O 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.0309 0.0000 0.7228 -0.6903 0.0000 0.0000 123. (0.00012) RY ( 5) O 2 s( 64.65%)p 0.49( 31.69%)d 0.06( 3.65%) 0.0000 -0.0056 0.8015 0.0645 0.0049 -0.5619 -0.0091 0.0329 0.0000 0.0000 -0.0379 0.0000 0.0000 -0.0871 -0.1658 124. (0.00005) RY ( 6) O 2 s( 39.58%)p 0.24( 9.32%)d 1.29( 51.10%) 125. (0.00002) RY ( 7) O 2 s( 43.99%)p 0.11( 4.66%)d 1.17( 51.35%) 126. (0.00001) RY ( 8) O 2 s( 0.00%)p 1.00( 2.44%)d40.02( 97.56%) 127. (0.00001) RY ( 9) O 2 s( 11.28%)p 0.73( 8.19%)d 7.14( 80.52%) 128. (0.00000) RY (10) O 2 s( 12.31%)p 0.14( 1.66%)d 6.99( 86.03%) 129. (0.00650) RY ( 1) C 3 s( 1.27%)p75.50( 96.13%)d 2.04( 2.59%) 0.0000 0.0406 0.0807 0.0677 -0.0267 0.9196 -0.0146 0.3387 0.0000 0.0000 0.0106 0.0000 0.0000 0.1599 -0.0166 130. (0.00411) RY ( 2) C 3 s( 0.01%)p99.99( 85.59%)d99.99( 14.39%) 0.0000 0.0090 -0.0013 -0.0072 0.0138 0.2620 -0.0174 -0.8870 0.0000 0.0000 0.1014 0.0000 0.0000 0.3636 -0.0382 131. (0.00196) RY ( 3) C 3 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.0553 0.0000 0.9862 -0.1546 0.0000 0.0000 132. (0.00153) RY ( 4) C 3 s( 49.75%)p 0.02( 0.90%)d 0.99( 49.35%) 0.0000 0.0023 0.7035 0.0513 -0.0360 -0.0800 -0.0024 0.0355 0.0000 0.0000 0.6955 0.0000 0.0000 -0.0352 0.0921 133. (0.00077) RY ( 5) C 3 s( 0.00%)p 1.00( 1.11%)d88.75( 98.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.1053 0.0000 0.1596 0.9815 0.0000 0.0000 134. (0.00045) RY ( 6) C 3 s( 0.00%)p 1.00( 98.59%)d 0.01( 1.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.9928 0.0000 0.0382 -0.1126 0.0000 0.0000 135. (0.00021) RY ( 7) C 3 s( 27.67%)p 0.36( 9.86%)d 2.26( 62.47%) 0.0000 0.0169 0.4728 -0.2300 -0.0196 0.1816 0.0164 -0.2549 0.0000 0.0000 -0.4819 0.0000 0.0000 -0.6017 0.1745 136. (0.00011) RY ( 8) C 3 s( 57.19%)p 0.08( 4.78%)d 0.66( 38.03%) 0.0000 0.0065 -0.2898 0.6985 -0.0139 0.1333 0.0069 -0.1726 0.0000 0.0000 0.2362 0.0000 0.0000 -0.5696 0.0000 137. (0.00005) RY ( 9) C 3 s( 57.46%)p 0.04( 2.45%)d 0.70( 40.09%) 138. (0.00000) RY (10) C 3 s( 6.84%)p 0.05( 0.37%)d13.57( 92.79%) 139. (0.00359) RY ( 1) C 4 s( 0.11%)p99.99( 92.26%)d69.08( 7.63%) 0.0000 0.0131 0.0185 0.0243 0.0072 0.0580 -0.0256 -0.9584 0.0000 0.0000 -0.1587 0.0000 0.0000 -0.2244 -0.0270 140. (0.00228) RY ( 2) C 4 s( 0.13%)p99.99( 98.88%)d 7.58( 0.99%) 0.0000 0.0106 0.0331 -0.0099 0.0288 -0.9923 0.0143 -0.0547 0.0000 0.0000 -0.0901 0.0000 0.0000 0.0412 0.0094 141. (0.00064) RY ( 3) C 4 s( 0.00%)p 1.00( 67.46%)d 0.48( 32.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.8213 0.0000 0.5662 -0.0696 0.0000 0.0000 142. (0.00056) RY ( 4) C 4 s( 0.00%)p 1.00( 28.12%)d 2.56( 71.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 -0.5303 0.0000 0.8026 0.2732 0.0000 0.0000 143. (0.00026) RY ( 5) C 4 s( 87.43%)p 0.00( 0.10%)d 0.14( 12.47%) 0.0000 0.0029 0.9116 -0.2080 0.0156 -0.0018 -0.0142 0.0229 0.0000 0.0000 0.2631 0.0000 0.0000 -0.2334 0.0317 144. (0.00008) RY ( 6) C 4 s( 25.27%)p 0.04( 1.09%)d 2.91( 73.64%) 145. (0.00006) RY ( 7) C 4 s( 54.88%)p 0.03( 1.82%)d 0.79( 43.31%) 146. (0.00002) RY ( 8) C 4 s( 30.24%)p 0.20( 5.96%)d 2.11( 63.80%) 147. (0.00002) RY ( 9) C 4 s( 0.00%)p 1.00( 4.47%)d21.39( 95.53%) 148. (0.00000) RY (10) C 4 s( 2.03%)p 0.01( 0.01%)d48.22( 97.95%) 149. (0.00474) RY ( 1) C 5 s( 0.02%)p99.99( 94.03%)d99.99( 5.95%) 0.0000 0.0109 0.0078 0.0075 -0.0264 -0.7336 -0.0164 -0.6333 0.0000 0.0000 0.2394 0.0000 0.0000 0.0440 -0.0156 150. (0.00284) RY ( 2) C 5 s( 0.21%)p99.99( 98.49%)d 6.06( 1.30%) 0.0000 0.0120 -0.0295 0.0336 -0.0202 0.6527 0.0182 -0.7471 0.0000 0.0000 0.0010 0.0000 0.0000 0.1139 -0.0036 151. (0.00076) RY ( 3) C 5 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 -0.2398 0.0000 -0.6151 0.7510 0.0000 0.0000 152. (0.00041) RY ( 4) C 5 s( 0.00%)p 1.00( 86.79%)d 0.15( 13.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.9316 0.0000 -0.3635 -0.0002 0.0000 0.0000 153. (0.00026) RY ( 5) C 5 s( 94.51%)p 0.00( 0.40%)d 0.05( 5.09%) 0.0000 0.0051 0.9584 -0.1630 -0.0217 0.0334 0.0002 -0.0492 0.0000 0.0000 -0.0129 0.0000 0.0000 -0.2205 0.0458 154. (0.00009) RY ( 6) C 5 s( 12.64%)p 0.07( 0.92%)d 6.84( 86.44%) 155. (0.00004) RY ( 7) C 5 s( 54.64%)p 0.05( 2.69%)d 0.78( 42.67%) 156. (0.00003) RY ( 8) C 5 s( 36.21%)p 0.10( 3.60%)d 1.66( 60.18%) 157. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 7.49%)d12.35( 92.51%) 158. (0.00000) RY (10) C 5 s( 1.81%)p 0.01( 0.01%)d54.21( 98.18%) 159. (0.00510) RY ( 1) C 6 s( 0.70%)p99.99( 94.58%)d 6.73( 4.72%) 0.0000 -0.0023 0.0805 -0.0228 0.0103 0.8677 -0.0103 0.4390 0.0000 0.0000 0.2105 0.0000 0.0000 -0.0520 0.0132 160. (0.00443) RY ( 2) C 6 s( 1.41%)p66.00( 92.96%)d 4.00( 5.63%) 0.0000 -0.0026 0.1185 -0.0065 0.0153 0.4088 0.0017 -0.8731 0.0000 0.0000 0.0304 0.0000 0.0000 -0.2351 0.0106 161. (0.00092) RY ( 3) C 6 s( 0.00%)p 1.00( 83.89%)d 0.19( 16.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.9159 0.0000 0.3678 -0.1605 0.0000 0.0000 162. (0.00063) RY ( 4) C 6 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.0354 0.0000 0.3244 0.9452 0.0000 0.0000 163. (0.00034) RY ( 5) C 6 s( 0.00%)p 1.00( 15.99%)d 5.25( 84.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 -0.3998 0.0000 0.8714 -0.2840 0.0000 0.0000 164. (0.00033) RY ( 6) C 6 s( 96.35%)p 0.01( 1.43%)d 0.02( 2.23%) 0.0000 0.0007 0.9807 0.0408 -0.0052 -0.0920 -0.0014 0.0759 0.0000 0.0000 -0.1392 0.0000 0.0000 0.0308 -0.0440 165. (0.00011) RY ( 7) C 6 s( 13.45%)p 0.22( 2.96%)d 6.21( 83.59%) 0.0000 -0.0005 0.0910 0.3553 0.0108 -0.1317 0.0168 -0.1088 0.0000 0.0000 0.8554 0.0000 0.0000 0.3208 -0.0366 166. (0.00010) RY ( 8) C 6 s( 63.05%)p 0.03( 1.63%)d 0.56( 35.31%) 167. (0.00002) RY ( 9) C 6 s( 20.37%)p 0.31( 6.31%)d 3.60( 73.33%) 168. (0.00000) RY (10) C 6 s( 4.72%)p 0.05( 0.22%)d20.12( 95.05%) 169. (0.00437) RY ( 1) C 7 s( 0.05%)p99.99( 93.23%)d99.99( 6.72%) 0.0000 0.0125 -0.0118 0.0149 -0.0113 -0.1082 0.0270 0.9590 0.0000 0.0000 -0.1040 0.0000 0.0000 -0.2367 -0.0182 170. (0.00199) RY ( 2) C 7 s( 0.14%)p99.99( 97.42%)d17.34( 2.44%) 0.0000 0.0124 -0.0182 0.0304 -0.0236 0.9803 -0.0078 0.1126 0.0000 0.0000 -0.1380 0.0000 0.0000 0.0730 -0.0042 171. (0.00078) RY ( 3) C 7 s( 0.00%)p 1.00( 3.83%)d25.10( 96.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 0.1953 0.0000 0.9648 0.1754 0.0000 0.0000 172. (0.00040) RY ( 4) C 7 s( 0.00%)p 1.00( 88.60%)d 0.13( 11.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9413 0.0000 -0.2346 0.2427 0.0000 0.0000 173. (0.00016) RY ( 5) C 7 s( 97.11%)p 0.00( 0.33%)d 0.03( 2.55%) 0.0000 0.0050 0.9428 -0.2867 -0.0127 0.0437 0.0110 0.0338 0.0000 0.0000 0.1431 0.0000 0.0000 -0.0144 0.0697 174. (0.00009) RY ( 6) C 7 s( 12.74%)p 0.15( 1.92%)d 6.70( 85.34%) 175. (0.00005) RY ( 7) C 7 s( 58.74%)p 0.05( 2.85%)d 0.65( 38.42%) 176. (0.00002) RY ( 8) C 7 s( 30.49%)p 0.13( 4.11%)d 2.14( 65.40%) 177. (0.00001) RY ( 9) C 7 s( 0.00%)p 1.00( 7.61%)d12.14( 92.39%) 178. (0.00000) RY (10) C 7 s( 0.82%)p 0.30( 0.25%)d99.99( 98.94%) 179. (0.00462) RY ( 1) C 8 s( 0.08%)p99.99( 94.45%)d72.06( 5.47%) 0.0000 0.0115 -0.0140 0.0208 0.0169 0.8732 0.0261 0.4254 0.0000 0.0000 0.2258 0.0000 0.0000 0.0574 -0.0215 180. (0.00295) RY ( 2) C 8 s( 0.13%)p99.99( 98.27%)d12.30( 1.60%) 0.0000 0.0081 0.0351 -0.0010 0.0290 -0.4515 -0.0227 0.8817 0.0000 0.0000 0.0583 0.0000 0.0000 0.1122 -0.0053 181. (0.00063) RY ( 3) C 8 s( 0.00%)p 1.00( 96.08%)d 0.04( 3.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.9802 0.0000 0.0787 0.1816 0.0000 0.0000 182. (0.00055) RY ( 4) C 8 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0801 0.0000 -0.6815 0.7274 0.0000 0.0000 183. (0.00034) RY ( 5) C 8 s( 97.65%)p 0.00( 0.11%)d 0.02( 2.24%) 0.0000 0.0032 0.9777 -0.1438 0.0189 0.0219 0.0079 -0.0135 0.0000 0.0000 0.0476 0.0000 0.0000 -0.1417 -0.0059 184. (0.00009) RY ( 6) C 8 s( 2.36%)p 0.67( 1.58%)d40.72( 96.06%) 185. (0.00005) RY ( 7) C 8 s( 96.83%)p 0.00( 0.01%)d 0.03( 3.16%) 186. (0.00003) RY ( 8) C 8 s( 0.00%)p 1.00( 3.31%)d29.18( 96.69%) 187. (0.00001) RY ( 9) C 8 s( 1.22%)p 4.41( 5.38%)d76.55( 93.40%) 188. (0.00000) RY (10) C 8 s( 1.80%)p 0.19( 0.34%)d54.47( 97.86%) 189. (0.00118) RY ( 1) H 9 s(100.00%) -0.0020 1.0000 190. (0.00089) RY ( 1) H 10 s(100.00%) -0.0014 1.0000 191. (0.01031) RY ( 1) C 11 s( 11.40%)p 7.36( 83.87%)d 0.42( 4.73%) 0.0000 0.0244 0.3350 0.0344 0.0191 -0.5442 0.0425 -0.7351 0.0000 0.0000 0.1550 0.0000 0.0000 -0.1518 0.0161 192. (0.00352) RY ( 2) C 11 s( 9.45%)p 8.73( 82.49%)d 0.85( 8.06%) 0.0000 -0.0080 0.3022 -0.0554 -0.0312 -0.6150 0.0139 0.6675 0.0000 0.0000 0.1095 0.0000 0.0000 -0.2615 0.0148 193. (0.00162) RY ( 3) C 11 s( 0.00%)p 1.00( 8.93%)d10.20( 91.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0375 -0.2965 0.0000 0.6236 0.7223 0.0000 0.0000 194. (0.00114) RY ( 4) C 11 s( 44.04%)p 0.52( 23.06%)d 0.75( 32.90%) 0.0000 -0.0005 0.6610 0.0587 0.0210 0.4796 0.0104 -0.0038 0.0000 0.0000 -0.2760 0.0000 0.0000 -0.5021 0.0266 195. (0.00082) RY ( 5) C 11 s( 0.00%)p 1.00( 4.83%)d19.70( 95.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.2196 0.0000 0.6918 -0.6878 0.0000 0.0000 196. (0.00023) RY ( 6) C 11 s( 0.00%)p 1.00( 86.38%)d 0.16( 13.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0057 0.9294 0.0000 0.3627 0.0681 0.0000 0.0000 197. (0.00020) RY ( 7) C 11 s( 50.46%)p 0.00( 0.24%)d 0.98( 49.30%) 0.0000 -0.0043 -0.4951 0.5094 -0.0173 -0.0332 0.0011 -0.0319 0.0000 0.0000 0.0592 0.0000 0.0000 -0.6680 -0.2081 198. (0.00013) RY ( 8) C 11 s( 71.64%)p 0.03( 1.90%)d 0.37( 26.45%) 0.0000 0.0012 0.2043 0.8214 0.0063 -0.1153 0.0040 0.0754 0.0000 0.0000 -0.2793 0.0000 0.0000 0.4147 0.1206 199. (0.00007) RY ( 9) C 11 s( 11.65%)p 0.65( 7.52%)d 6.94( 80.83%) 200. (0.00000) RY (10) C 11 s( 1.42%)p 0.74( 1.05%)d68.88( 97.54%) 201. (0.00244) RY ( 1) C 12 s( 6.72%)p12.82( 86.20%)d 1.05( 7.08%) 0.0000 -0.0114 0.2545 0.0481 -0.0052 -0.5654 -0.0180 -0.7362 0.0000 0.0000 -0.2315 0.0000 0.0000 0.1305 0.0137 202. (0.00120) RY ( 2) C 12 s( 4.75%)p19.75( 93.86%)d 0.29( 1.39%) 0.0000 -0.0023 0.2171 -0.0196 -0.0225 0.8154 0.0097 -0.5226 0.0000 0.0000 -0.1124 0.0000 0.0000 -0.0323 0.0141 203. (0.00062) RY ( 3) C 12 s( 0.00%)p 1.00( 87.27%)d 0.15( 12.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.9342 0.0000 -0.0758 0.3487 0.0000 0.0000 204. (0.00047) RY ( 4) C 12 s( 62.68%)p 0.26( 16.48%)d 0.33( 20.84%) 0.0000 0.0151 0.7704 -0.1819 0.0050 0.0124 -0.0006 0.4057 0.0000 0.0000 -0.3480 0.0000 0.0000 0.2819 0.0884 205. (0.00033) RY ( 5) C 12 s( 0.00%)p 1.00( 7.11%)d13.07( 92.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.2665 0.0000 0.7981 -0.5404 0.0000 0.0000 206. (0.00013) RY ( 6) C 12 s( 27.19%)p 0.03( 0.94%)d 2.64( 71.88%) 0.0000 -0.0076 0.5135 0.0900 0.0109 -0.0738 0.0133 -0.0604 0.0000 0.0000 0.8022 0.0000 0.0000 -0.2731 0.0265 207. (0.00003) RY ( 7) C 12 s( 5.46%)p 0.23( 1.28%)d17.08( 93.26%) 208. (0.00003) RY ( 8) C 12 s( 0.00%)p 1.00( 5.70%)d16.55( 94.30%) 209. (0.00002) RY ( 9) C 12 s( 84.42%)p 0.01( 1.09%)d 0.17( 14.49%) 210. (0.00000) RY (10) C 12 s( 8.89%)p 0.03( 0.25%)d10.21( 90.85%) 211. (0.00829) RY ( 1) C 13 s( 7.38%)p11.92( 88.03%)d 0.62( 4.59%) 0.0000 0.0208 0.2686 0.0351 0.0321 -0.3982 0.0326 -0.8483 0.0000 0.0000 0.2023 0.0000 0.0000 -0.0680 0.0180 212. (0.00403) RY ( 2) C 13 s( 11.57%)p 6.71( 77.63%)d 0.93( 10.81%) 0.0000 -0.0046 0.3397 -0.0167 0.0192 0.8516 -0.0312 -0.2228 0.0000 0.0000 0.3205 0.0000 0.0000 0.0729 0.0066 213. (0.00169) RY ( 3) C 13 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0148 0.0606 0.0000 0.6327 0.7719 0.0000 0.0000 214. (0.00119) RY ( 4) C 13 s( 40.33%)p 0.39( 15.74%)d 1.09( 43.93%) 0.0000 0.0065 0.6344 0.0274 0.0023 -0.2595 0.0380 0.2977 0.0000 0.0000 0.0813 0.0000 0.0000 0.6350 0.1718 215. (0.00094) RY ( 5) C 13 s( 0.00%)p 1.00( 19.96%)d 4.01( 80.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0191 0.4464 0.0000 0.6742 -0.5880 0.0000 0.0000 216. (0.00053) RY ( 6) C 13 s( 0.00%)p 1.00( 79.71%)d 0.25( 20.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 0.8928 0.0000 -0.3801 0.2417 0.0000 0.0000 217. (0.00035) RY ( 7) C 13 s( 40.87%)p 0.02( 0.63%)d 1.43( 58.50%) 0.0000 0.0047 0.4738 -0.4292 -0.0086 0.0736 0.0109 -0.0261 0.0000 0.0000 -0.6561 0.0000 0.0000 -0.3671 0.1406 218. (0.00014) RY ( 8) C 13 s( 69.66%)p 0.06( 3.86%)d 0.38( 26.48%) 0.0000 0.0018 0.0548 0.8329 0.0041 0.1409 0.0103 -0.1364 0.0000 0.0000 -0.5004 0.0000 0.0000 0.0675 0.0990 219. (0.00012) RY ( 9) C 13 s( 29.07%)p 0.47( 13.71%)d 1.97( 57.22%) 0.0000 -0.0087 0.4185 0.3398 -0.0222 -0.1456 -0.0290 0.3385 0.0000 0.0000 0.3414 0.0000 0.0000 -0.6217 -0.2629 220. (0.00001) RY (10) C 13 s( 1.19%)p 0.53( 0.64%)d82.25( 98.17%) 221. (0.00245) RY ( 1) O 14 s( 7.79%)p 8.22( 64.04%)d 3.62( 28.17%) 0.0000 0.0108 0.2782 0.0192 -0.0050 -0.7950 -0.0004 -0.0918 0.0000 0.0000 0.3649 0.0000 0.0000 0.3853 0.0063 222. (0.00101) RY ( 2) O 14 s( 0.00%)p 1.00( 64.50%)d 0.55( 35.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.8030 0.0000 -0.5695 0.1752 0.0000 0.0000 223. (0.00077) RY ( 3) O 14 s( 0.00%)p 1.00( 18.08%)d 4.53( 81.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 -0.4251 0.0000 -0.3419 0.8380 0.0000 0.0000 224. (0.00054) RY ( 4) O 14 s( 15.92%)p 3.23( 51.48%)d 2.05( 32.60%) 0.0000 -0.0054 0.3938 0.0640 0.0321 0.4155 -0.0180 0.5837 0.0000 0.0000 0.1766 0.0000 0.0000 0.5415 0.0402 225. (0.00023) RY ( 5) O 14 s( 28.62%)p 0.59( 16.83%)d 1.91( 54.55%) 0.0000 -0.0031 0.5347 0.0175 -0.0277 -0.1785 0.0126 0.3682 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.6711 0.3084 226. (0.00015) RY ( 6) O 14 s( 30.52%)p 1.99( 60.65%)d 0.29( 8.83%) 0.0000 0.0173 0.5087 0.2148 -0.0218 0.3322 0.0136 -0.7039 0.0000 0.0000 0.0719 0.0000 0.0000 0.0662 0.2806 227. (0.00003) RY ( 7) O 14 s( 17.69%)p 0.34( 5.98%)d 4.31( 76.33%) 228. (0.00002) RY ( 8) O 14 s( 0.00%)p 1.00( 17.56%)d 4.69( 82.44%) 229. (0.00001) RY ( 9) O 14 s( 54.09%)p 0.00( 0.20%)d 0.84( 45.70%) 230. (0.00000) RY (10) O 14 s( 45.42%)p 0.03( 1.20%)d 1.18( 53.38%) 231. (0.00286) RY ( 1) N 15 s( 2.14%)p38.00( 81.28%)d 7.75( 16.58%) 0.0000 -0.0066 0.1457 -0.0103 -0.0203 0.3959 -0.0107 -0.8096 0.0000 0.0000 0.0018 0.0000 0.0000 -0.4063 0.0278 232. (0.00168) RY ( 2) N 15 s( 0.66%)p99.99( 97.72%)d 2.45( 1.62%) 0.0000 -0.0220 0.0782 0.0012 -0.0680 0.8890 0.0385 0.4251 0.0000 0.0000 -0.1048 0.0000 0.0000 0.0456 -0.0560 233. (0.00119) RY ( 3) N 15 s( 0.00%)p 1.00( 83.44%)d 0.20( 16.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.9134 0.0000 0.2763 -0.2988 0.0000 0.0000 234. (0.00075) RY ( 4) N 15 s( 0.00%)p 1.00( 8.83%)d10.33( 91.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 -0.2967 0.0000 0.9545 -0.0247 0.0000 0.0000 235. (0.00033) RY ( 5) N 15 s( 15.93%)p 0.21( 3.30%)d 5.07( 80.78%) 0.0000 -0.0015 0.3983 0.0243 0.0457 0.1033 -0.0360 -0.1376 0.0000 0.0000 0.6913 0.0000 0.0000 0.5335 0.2126 236. (0.00013) RY ( 6) N 15 s( 62.01%)p 0.17( 10.70%)d 0.44( 27.29%) 0.0000 0.0223 0.7804 0.1027 0.0217 -0.1741 -0.0191 0.2755 0.0000 0.0000 -0.1323 0.0000 0.0000 -0.4239 0.2751 237. (0.00003) RY ( 7) N 15 s( 6.63%)p 1.01( 6.71%)d13.08( 86.66%) 238. (0.00002) RY ( 8) N 15 s( 0.00%)p 1.00( 7.98%)d11.52( 92.02%) 239. (0.00001) RY ( 9) N 15 s( 58.94%)p 0.00( 0.25%)d 0.69( 40.81%) 240. (0.00000) RY (10) N 15 s( 53.68%)p 0.01( 0.70%)d 0.85( 45.62%) 241. (0.00517) RY ( 1) C 16 s( 1.19%)p78.22( 93.15%)d 4.75( 5.66%) 0.0000 -0.0051 0.1027 -0.0365 -0.0130 -0.3019 0.0073 0.9166 0.0000 0.0000 0.2081 0.0000 0.0000 -0.1139 0.0172 242. (0.00439) RY ( 2) C 16 s( 1.10%)p86.11( 94.50%)d 4.01( 4.41%) 0.0000 -0.0022 0.1046 0.0058 -0.0049 -0.9132 0.0117 -0.3330 0.0000 0.0000 0.1626 0.0000 0.0000 0.1325 0.0065 243. (0.00085) RY ( 3) C 16 s( 0.00%)p 1.00( 45.21%)d 1.21( 54.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.6723 0.0000 0.7385 -0.0506 0.0000 0.0000 244. (0.00068) RY ( 4) C 16 s( 0.00%)p 1.00( 12.75%)d 6.84( 87.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 0.3571 0.0000 0.3833 0.8518 0.0000 0.0000 245. (0.00036) RY ( 5) C 16 s( 97.79%)p 0.02( 2.02%)d 0.00( 0.18%) 0.0000 0.0012 0.9870 0.0605 -0.0008 0.1307 -0.0018 -0.0563 0.0000 0.0000 -0.0289 0.0000 0.0000 0.0144 -0.0282 246. (0.00029) RY ( 6) C 16 s( 0.00%)p 1.00( 42.05%)d 1.38( 57.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 0.6485 0.0000 0.5546 -0.5214 0.0000 0.0000 247. (0.00014) RY ( 7) C 16 s( 6.88%)p 0.40( 2.78%)d13.14( 90.34%) 0.0000 0.0000 -0.0004 0.2622 0.0079 -0.0462 0.0175 -0.1591 0.0000 0.0000 0.1671 0.0000 0.0000 -0.9357 0.0038 248. (0.00009) RY ( 8) C 16 s( 67.02%)p 0.02( 1.47%)d 0.47( 31.51%) 249. (0.00002) RY ( 9) C 16 s( 20.45%)p 0.29( 5.88%)d 3.60( 73.67%) 250. (0.00000) RY (10) C 16 s( 5.62%)p 0.05( 0.29%)d16.73( 94.09%) 251. (0.00469) RY ( 1) C 17 s( 0.14%)p99.99( 94.02%)d41.75( 5.84%) 0.0000 0.0090 0.0362 -0.0026 -0.0053 -0.0309 -0.0286 -0.9687 0.0000 0.0000 0.0974 0.0000 0.0000 -0.2205 -0.0174 252. (0.00259) RY ( 2) C 17 s( 0.57%)p99.99( 96.95%)d 4.38( 2.49%) 0.0000 -0.0132 0.0669 -0.0321 -0.0253 0.9832 0.0107 -0.0453 0.0000 0.0000 0.1049 0.0000 0.0000 0.1164 0.0177 253. (0.00072) RY ( 3) C 17 s( 0.00%)p 1.00( 43.03%)d 1.32( 56.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 -0.6559 0.0000 0.7536 -0.0417 0.0000 0.0000 254. (0.00048) RY ( 4) C 17 s( 0.00%)p 1.00( 51.69%)d 0.93( 48.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 0.7189 0.0000 0.6069 -0.3388 0.0000 0.0000 255. (0.00018) RY ( 5) C 17 s( 96.31%)p 0.01( 1.06%)d 0.03( 2.63%) 0.0000 0.0056 0.9461 -0.2607 0.0083 -0.0923 -0.0175 0.0408 0.0000 0.0000 0.1373 0.0000 0.0000 0.0494 0.0708 256. (0.00009) RY ( 6) C 17 s( 6.64%)p 0.25( 1.66%)d13.80( 91.70%) 257. (0.00004) RY ( 7) C 17 s( 60.91%)p 0.04( 2.74%)d 0.60( 36.35%) 258. (0.00002) RY ( 8) C 17 s( 33.52%)p 0.11( 3.67%)d 1.87( 62.81%) 259. (0.00001) RY ( 9) C 17 s( 0.00%)p 1.00( 5.33%)d17.77( 94.67%) 260. (0.00000) RY (10) C 17 s( 1.98%)p 0.02( 0.04%)d49.59( 97.98%) 261. (0.00469) RY ( 1) C 18 s( 0.09%)p99.99( 92.70%)d77.65( 7.21%) 0.0000 -0.0134 0.0250 -0.0110 0.0321 0.9084 0.0103 0.3172 0.0000 0.0000 -0.1614 0.0000 0.0000 -0.2132 0.0244 262. (0.00239) RY ( 2) C 18 s( 0.26%)p99.99( 98.71%)d 3.95( 1.03%) 0.0000 -0.0002 0.0510 0.0017 -0.0130 0.3238 0.0377 -0.9385 0.0000 0.0000 -0.0857 0.0000 0.0000 0.0542 0.0042 263. (0.00064) RY ( 3) C 18 s( 0.00%)p 1.00( 1.44%)d68.46( 98.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1197 0.0000 -0.2777 0.9531 0.0000 0.0000 264. (0.00037) RY ( 4) C 18 s( 0.00%)p 1.00( 87.64%)d 0.14( 12.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.9361 0.0000 -0.3512 0.0151 0.0000 0.0000 265. (0.00016) RY ( 5) C 18 s( 98.16%)p 0.00( 0.21%)d 0.02( 1.63%) 0.0000 0.0044 0.9685 -0.2087 -0.0181 -0.0231 -0.0054 0.0348 0.0000 0.0000 0.1081 0.0000 0.0000 0.0004 0.0683 266. (0.00012) RY ( 6) C 18 s( 0.86%)p 1.33( 1.15%)d99.99( 97.99%) 0.0000 0.0004 0.0685 -0.0628 0.0085 -0.0336 -0.0285 0.0972 0.0000 0.0000 -0.7825 0.0000 0.0000 0.6062 0.0106 267. (0.00004) RY ( 7) C 18 s( 98.04%)p 0.00( 0.05%)d 0.02( 1.91%) 268. (0.00000) RY ( 8) C 18 s( 0.41%)p17.35( 7.03%)d99.99( 92.56%) 269. (0.00000) RY ( 9) C 18 s( 0.00%)p 1.00( 10.96%)d 8.12( 89.04%) 270. (0.00000) RY (10) C 18 s( 2.25%)p 0.13( 0.29%)d43.32( 97.46%) 271. (0.00456) RY ( 1) C 19 s( 0.16%)p99.99( 92.21%)d46.53( 7.62%) 0.0000 -0.0132 0.0352 -0.0150 0.0247 0.7179 -0.0218 -0.6370 0.0000 0.0000 0.2727 0.0000 0.0000 -0.0335 0.0267 272. (0.00217) RY ( 2) C 19 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 0.0000 0.0002 0.0027 -0.0004 0.0267 -0.6593 0.0301 -0.7434 0.0000 0.0000 -0.0139 0.0000 0.0000 -0.1037 0.0000 273. (0.00062) RY ( 3) C 19 s( 0.00%)p 1.00( 2.56%)d38.07( 97.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.1598 0.0000 0.6108 0.7754 0.0000 0.0000 274. (0.00049) RY ( 4) C 19 s( 0.00%)p 1.00( 88.35%)d 0.13( 11.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.9399 0.0000 -0.3341 0.0696 0.0000 0.0000 275. (0.00012) RY ( 5) C 19 s( 2.88%)p 0.39( 1.14%)d33.29( 95.98%) 0.0000 0.0008 0.1593 -0.0589 -0.0220 0.0667 -0.0201 0.0777 0.0000 0.0000 -0.1381 0.0000 0.0000 -0.9697 0.0172 276. (0.00010) RY ( 6) C 19 s( 95.49%)p 0.00( 0.12%)d 0.05( 4.39%) 0.0000 0.0055 0.9225 -0.3221 -0.0097 -0.0294 0.0152 0.0060 0.0000 0.0000 -0.0323 0.0000 0.0000 0.1760 0.1091 277. (0.00004) RY ( 7) C 19 s( 98.26%)p 0.00( 0.01%)d 0.02( 1.73%) 278. (0.00000) RY ( 8) C 19 s( 0.03%)p99.99( 7.03%)d99.99( 92.95%) 279. (0.00000) RY ( 9) C 19 s( 0.00%)p 1.00( 9.13%)d 9.95( 90.87%) 280. (0.00000) RY (10) C 19 s( 3.25%)p 0.22( 0.72%)d29.56( 96.03%) 281. (0.00470) RY ( 1) C 20 s( 0.07%)p99.99( 92.79%)d98.51( 7.14%) 0.0000 -0.0133 0.0211 -0.0100 -0.0055 -0.2302 -0.0334 -0.9347 0.0000 0.0000 -0.1024 0.0000 0.0000 0.2457 0.0236 282. (0.00242) RY ( 2) C 20 s( 0.35%)p99.99( 98.58%)d 3.11( 1.08%) 0.0000 -0.0004 0.0588 -0.0027 -0.0392 0.9648 0.0084 -0.2310 0.0000 0.0000 -0.1011 0.0000 0.0000 -0.0225 0.0048 283. (0.00065) RY ( 3) C 20 s( 0.00%)p 1.00( 1.21%)d81.37( 98.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1098 0.0000 0.9684 -0.2236 0.0000 0.0000 284. (0.00039) RY ( 4) C 20 s( 0.00%)p 1.00( 88.35%)d 0.13( 11.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.9399 0.0000 0.1743 0.2935 0.0000 0.0000 285. (0.00016) RY ( 5) C 20 s( 91.93%)p 0.00( 0.13%)d 0.09( 7.94%) 0.0000 0.0046 0.9385 -0.1964 -0.0029 -0.0250 0.0192 0.0172 0.0000 0.0000 0.2656 0.0000 0.0000 0.0597 0.0725 286. (0.00011) RY ( 6) C 20 s( 6.89%)p 0.20( 1.35%)d13.32( 91.76%) 0.0000 0.0018 0.2503 -0.0790 0.0292 -0.1080 -0.0018 0.0314 0.0000 0.0000 -0.8801 0.0000 0.0000 -0.3763 0.0374 287. (0.00004) RY ( 7) C 20 s( 98.02%)p 0.00( 0.04%)d 0.02( 1.94%) 288. (0.00000) RY ( 8) C 20 s( 0.00%)p 1.00( 10.48%)d 8.54( 89.52%) 289. (0.00000) RY ( 9) C 20 s( 0.13%)p49.55( 6.63%)d99.99( 93.24%) 290. (0.00000) RY (10) C 20 s( 2.67%)p 0.23( 0.63%)d36.17( 96.70%) 291. (0.00440) RY ( 1) C 21 s( 0.02%)p99.99( 93.21%)d99.99( 6.77%) 0.0000 0.0115 0.0038 0.0091 0.0289 0.9060 0.0045 0.3322 0.0000 0.0000 0.1450 0.0000 0.0000 0.2152 -0.0179 292. (0.00189) RY ( 2) C 21 s( 0.20%)p99.99( 96.95%)d14.27( 2.85%) 0.0000 -0.0122 0.0369 -0.0220 -0.0059 0.3427 0.0247 -0.9227 0.0000 0.0000 0.1314 0.0000 0.0000 -0.1042 0.0187 293. (0.00063) RY ( 3) C 21 s( 0.00%)p 1.00( 7.08%)d13.12( 92.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.2659 0.0000 -0.2924 0.9185 0.0000 0.0000 294. (0.00047) RY ( 4) C 21 s( 0.00%)p 1.00( 86.02%)d 0.16( 13.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9275 0.0000 0.3374 -0.1611 0.0000 0.0000 295. (0.00017) RY ( 5) C 21 s( 96.05%)p 0.01( 0.52%)d 0.04( 3.43%) 0.0000 0.0059 0.9447 -0.2608 0.0173 -0.0210 -0.0057 0.0667 0.0000 0.0000 0.1246 0.0000 0.0000 -0.0987 0.0952 296. (0.00008) RY ( 6) C 21 s( 11.64%)p 0.21( 2.40%)d 7.39( 85.96%) 297. (0.00005) RY ( 7) C 21 s( 57.11%)p 0.05( 3.10%)d 0.70( 39.79%) 298. (0.00002) RY ( 8) C 21 s( 32.45%)p 0.12( 3.87%)d 1.96( 63.69%) 299. (0.00001) RY ( 9) C 21 s( 0.00%)p 1.00( 6.93%)d13.42( 93.07%) 300. (0.00000) RY (10) C 21 s( 2.61%)p 0.02( 0.07%)d37.23( 97.32%) 301. (0.00089) RY ( 1) H 22 s(100.00%) -0.0015 1.0000 302. (0.00080) RY ( 1) H 23 s(100.00%) -0.0014 1.0000 303. (0.00078) RY ( 1) H 24 s(100.00%) -0.0015 1.0000 304. (0.00078) RY ( 1) H 25 s(100.00%) -0.0015 1.0000 305. (0.00112) RY ( 1) H 26 s(100.00%) -0.0022 1.0000 306. (0.00041) RY ( 1) H 27 s(100.00%) -0.0014 1.0000 307. (0.00120) RY ( 1) H 28 s(100.00%) -0.0024 1.0000 308. (0.00081) RY ( 1) H 29 s(100.00%) -0.0013 1.0000 309. (0.00047) RY ( 1) H 30 s(100.00%) -0.0008 1.0000 310. (0.00180) RY ( 1) H 31 s(100.00%) -0.0047 1.0000 311. (0.00180) RY ( 1) H 32 s(100.00%) -0.0047 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 =============================================================================== 20. LP ( 1) O 2 -- -- 90.0 223.8 -- -- -- -- 21. LP ( 2) O 2 -- -- 0.4 37.1 -- -- -- -- 22. LP ( 1) O 14 -- -- 90.0 27.0 -- -- -- -- 23. LP ( 2) O 14 -- -- 0.5 214.6 -- -- -- -- 24. LP ( 1) N 15 -- -- 90.0 80.0 -- -- -- -- 25. BD ( 1) C 1- O 2 90.0 283.7 90.0 285.2 1.4 -- -- -- 27. BD ( 1) C 1- H 31 35.4 53.1 34.4 51.0 1.6 -- -- -- 28. BD ( 1) C 1- H 32 144.6 53.1 145.6 51.0 1.6 -- -- -- 29. BD ( 1) O 2- C 3 90.0 345.4 90.0 346.7 1.4 90.0 163.5 1.8 30. BD ( 1) C 3- C 4 90.0 40.6 90.0 44.6 3.9 90.0 218.3 2.3 31. BD ( 2) C 3- C 4 90.0 40.6 179.1 18.1 89.2 179.3 244.0 89.4 32. BD ( 1) C 3- C 8 90.0 281.1 90.0 278.0 3.2 90.0 102.5 1.3 33. BD ( 1) C 4- C 5 90.0 340.4 -- -- -- 90.0 159.3 1.1 35. BD ( 1) C 5- C 6 90.0 281.8 -- -- -- 90.0 100.0 1.7 36. BD ( 2) C 5- C 6 90.0 281.8 179.3 261.3 89.3 0.5 117.4 89.5 38. BD ( 1) C 6- C 7 90.0 219.8 90.0 221.9 2.0 -- -- -- 40. BD ( 1) C 7- C 8 90.0 161.0 90.0 162.2 1.3 90.0 339.6 1.4 41. BD ( 2) C 7- C 8 90.0 161.0 0.8 146.5 89.3 0.7 8.2 89.4 44. BD ( 1) C 11- C 12 90.0 289.6 90.0 284.2 5.4 90.0 114.8 5.2 45. BD ( 1) C 11- N 15 90.0 40.5 90.0 41.7 1.2 90.0 218.5 2.0 46. BD ( 2) C 11- N 15 90.0 40.5 1.5 34.9 88.5 1.0 248.3 89.1 47. BD ( 1) C 12- C 13 90.0 5.0 90.0 0.2 4.7 90.0 190.2 5.3 48. BD ( 2) C 12- C 13 90.0 5.0 179.1 25.1 89.1 1.0 178.0 89.0 50. BD ( 1) C 13- O 14 90.0 76.1 90.0 74.9 1.2 90.0 258.2 2.1 52. BD ( 1) O 14- N 15 90.0 146.4 90.0 145.4 1.1 90.0 328.1 1.7 53. BD ( 1) C 16- C 17 90.0 18.1 90.0 19.9 1.8 -- -- -- 54. BD ( 2) C 16- C 17 90.0 18.1 179.5 8.7 89.5 0.7 221.5 89.4 55. BD ( 1) C 16- C 21 90.0 259.1 90.0 257.2 1.9 -- -- -- 56. BD ( 1) C 17- C 18 90.0 318.4 90.0 319.8 1.4 90.0 136.9 1.5 58. BD ( 1) C 18- C 19 90.0 258.7 90.0 260.5 1.8 90.0 76.9 1.8 59. BD ( 2) C 18- C 19 90.0 258.7 179.3 234.0 89.4 0.7 101.9 89.3 61. BD ( 1) C 19- C 20 90.0 198.4 90.0 200.2 1.8 90.0 16.6 1.8 63. BD ( 1) C 20- C 21 90.0 138.6 90.0 140.2 1.6 90.0 317.1 1.5 64. BD ( 2) C 20- C 21 90.0 138.6 0.7 117.3 89.3 0.7 338.9 89.3 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 20. LP ( 1) O 2 68. BD*( 1) C 1- H 30 2.01 0.93 0.039 20. LP ( 1) O 2 69. BD*( 1) C 1- H 31 1.14 0.91 0.029 20. LP ( 1) O 2 70. BD*( 1) C 1- H 32 1.14 0.91 0.029 20. LP ( 1) O 2 72. BD*( 1) C 3- C 4 7.08 1.04 0.077 20. LP ( 1) O 2 74. BD*( 1) C 3- C 8 0.96 1.04 0.028 20. LP ( 1) O 2 109. RY ( 1) C 1 1.58 1.60 0.045 20. LP ( 1) O 2 129. RY ( 1) C 3 2.07 1.47 0.049 20. LP ( 1) O 2 130. RY ( 2) C 3 0.60 1.72 0.029 20. LP ( 1) O 2 132. RY ( 4) C 3 0.68 2.35 0.036 21. LP ( 2) O 2 69. BD*( 1) C 1- H 31 5.79 0.74 0.058 21. LP ( 2) O 2 70. BD*( 1) C 1- H 32 5.79 0.74 0.058 21. LP ( 2) O 2 73. BD*( 2) C 3- C 4 35.33 0.34 0.098 21. LP ( 2) O 2 111. RY ( 3) C 1 1.38 2.32 0.050 21. LP ( 2) O 2 131. RY ( 3) C 3 2.18 2.30 0.063 22. LP ( 1) O 14 87. BD*( 1) C 11- N 15 2.58 1.08 0.047 22. LP ( 1) O 14 89. BD*( 1) C 12- C 13 3.31 1.14 0.055 22. LP ( 1) O 14 211. RY ( 1) C 13 2.94 1.48 0.059 22. LP ( 1) O 14 231. RY ( 1) N 15 1.17 1.63 0.039 23. LP ( 2) O 14 88. BD*( 2) C 11- N 15 16.11 0.35 0.067 23. LP ( 2) O 14 90. BD*( 2) C 12- C 13 34.05 0.36 0.098 23. LP ( 2) O 14 213. RY ( 3) C 13 1.92 2.29 0.059 23. LP ( 2) O 14 216. RY ( 6) C 13 0.81 1.23 0.028 23. LP ( 2) O 14 233. RY ( 3) N 15 1.58 1.27 0.040 23. LP ( 2) O 14 234. RY ( 4) N 15 0.54 2.17 0.031 24. LP ( 1) N 15 79. BD*( 1) C 5- H 28 0.51 0.86 0.019 24. LP ( 1) N 15 86. BD*( 1) C 11- C 12 4.89 0.90 0.059 24. LP ( 1) N 15 92. BD*( 1) C 13- O 14 4.90 0.74 0.054 24. LP ( 1) N 15 191. RY ( 1) C 11 4.40 1.34 0.069 24. LP ( 1) N 15 221. RY ( 1) O 14 0.95 1.72 0.036 25. BD ( 1) C 1- O 2 74. BD*( 1) C 3- C 8 2.56 1.29 0.051 25. BD ( 1) C 1- O 2 129. RY ( 1) C 3 0.81 1.72 0.033 25. BD ( 1) C 1- O 2 130. RY ( 2) C 3 1.44 1.98 0.048 26. BD ( 1) C 1- H 30 71. BD*( 1) O 2- C 3 2.84 0.88 0.045 26. BD ( 1) C 1- H 30 119. RY ( 1) O 2 0.75 1.64 0.031 27. BD ( 1) C 1- H 31 120. RY ( 2) O 2 0.67 1.56 0.029 28. BD ( 1) C 1- H 32 120. RY ( 2) O 2 0.67 1.56 0.029 29. BD ( 1) O 2- C 3 68. BD*( 1) C 1- H 30 0.65 1.25 0.025 29. BD ( 1) O 2- C 3 75. BD*( 1) C 4- C 5 0.85 1.39 0.031 29. BD ( 1) O 2- C 3 82. BD*( 1) C 7- C 8 1.13 1.39 0.035 29. BD ( 1) O 2- C 3 110. RY ( 2) C 1 1.10 1.55 0.037 29. BD ( 1) O 2- C 3 179. RY ( 1) C 8 0.65 2.04 0.033 30. BD ( 1) C 3- C 4 74. BD*( 1) C 3- C 8 2.30 1.17 0.046 30. BD ( 1) C 3- C 4 75. BD*( 1) C 4- C 5 1.72 1.20 0.041 30. BD ( 1) C 3- C 4 76. BD*( 1) C 4- H 29 1.09 1.08 0.031 30. BD ( 1) C 3- C 4 79. BD*( 1) C 5- H 28 1.66 1.10 0.038 30. BD ( 1) C 3- C 4 85. BD*( 1) C 8- H 9 1.60 1.08 0.037 30. BD ( 1) C 3- C 4 149. RY ( 1) C 5 1.07 1.88 0.040 30. BD ( 1) C 3- C 4 150. RY ( 2) C 5 1.04 1.43 0.034 30. BD ( 1) C 3- C 4 179. RY ( 1) C 8 0.97 1.85 0.038 31. BD ( 2) C 3- C 4 73. BD*( 2) C 3- C 4 0.69 0.28 0.012 31. BD ( 2) C 3- C 4 78. BD*( 2) C 5- C 6 23.30 0.29 0.074 31. BD ( 2) C 3- C 4 83. BD*( 2) C 7- C 8 16.77 0.29 0.062 31. BD ( 2) C 3- C 4 120. RY ( 2) O 2 0.84 1.31 0.030 31. BD ( 2) C 3- C 4 141. RY ( 3) C 4 0.59 1.30 0.025 31. BD ( 2) C 3- C 4 152. RY ( 4) C 5 2.13 1.02 0.042 31. BD ( 2) C 3- C 4 181. RY ( 3) C 8 1.76 0.91 0.036 32. BD ( 1) C 3- C 8 67. BD*( 1) C 1- O 2 2.44 0.88 0.041 32. BD ( 1) C 3- C 8 72. BD*( 1) C 3- C 4 2.15 1.16 0.045 32. BD ( 1) C 3- C 8 76. BD*( 1) C 4- H 29 1.92 1.07 0.040 32. BD ( 1) C 3- C 8 82. BD*( 1) C 7- C 8 1.51 1.19 0.038 32. BD ( 1) C 3- C 8 84. BD*( 1) C 7- H 10 1.91 1.07 0.040 32. BD ( 1) C 3- C 8 85. BD*( 1) C 8- H 9 1.02 1.07 0.030 32. BD ( 1) C 3- C 8 119. RY ( 1) O 2 0.75 1.73 0.032 32. BD ( 1) C 3- C 8 139. RY ( 1) C 4 0.52 1.88 0.028 32. BD ( 1) C 3- C 8 140. RY ( 2) C 4 0.63 1.44 0.027 32. BD ( 1) C 3- C 8 169. RY ( 1) C 7 1.25 1.90 0.043 32. BD ( 1) C 3- C 8 170. RY ( 2) C 7 0.78 1.44 0.030 33. BD ( 1) C 4- C 5 71. BD*( 1) O 2- C 3 4.03 0.96 0.056 33. BD ( 1) C 4- C 5 72. BD*( 1) C 3- C 4 2.00 1.15 0.043 33. BD ( 1) C 4- C 5 76. BD*( 1) C 4- H 29 1.27 1.06 0.033 33. BD ( 1) C 4- C 5 77. BD*( 1) C 5- C 6 1.92 1.16 0.042 33. BD ( 1) C 4- C 5 79. BD*( 1) C 5- H 28 1.07 1.08 0.030 33. BD ( 1) C 4- C 5 81. BD*( 1) C 6- C 11 2.74 1.08 0.049 33. BD ( 1) C 4- C 5 130. RY ( 2) C 3 1.62 1.83 0.049 33. BD ( 1) C 4- C 5 159. RY ( 1) C 6 2.35 1.92 0.060 34. BD ( 1) C 4- H 29 71. BD*( 1) O 2- C 3 0.86 0.87 0.024 34. BD ( 1) C 4- H 29 74. BD*( 1) C 3- C 8 3.25 1.05 0.052 34. BD ( 1) C 4- H 29 75. BD*( 1) C 4- C 5 0.66 1.09 0.024 34. BD ( 1) C 4- H 29 77. BD*( 1) C 5- C 6 3.23 1.07 0.053 34. BD ( 1) C 4- H 29 129. RY ( 1) C 3 0.50 1.48 0.024 34. BD ( 1) C 4- H 29 149. RY ( 1) C 5 1.08 1.77 0.039 35. BD ( 1) C 5- C 6 75. BD*( 1) C 4- C 5 1.64 1.17 0.039 35. BD ( 1) C 5- C 6 76. BD*( 1) C 4- H 29 1.80 1.05 0.039 35. BD ( 1) C 5- C 6 79. BD*( 1) C 5- H 28 1.12 1.07 0.031 35. BD ( 1) C 5- C 6 80. BD*( 1) C 6- C 7 2.58 1.15 0.049 35. BD ( 1) C 5- C 6 81. BD*( 1) C 6- C 11 1.88 1.08 0.040 35. BD ( 1) C 5- C 6 84. BD*( 1) C 7- H 10 1.94 1.05 0.040 35. BD ( 1) C 5- C 6 86. BD*( 1) C 11- C 12 2.05 1.10 0.042 35. BD ( 1) C 5- C 6 139. RY ( 1) C 4 1.25 1.86 0.043 35. BD ( 1) C 5- C 6 140. RY ( 2) C 4 0.67 1.42 0.028 35. BD ( 1) C 5- C 6 191. RY ( 1) C 11 1.17 1.55 0.038 36. BD ( 2) C 5- C 6 73. BD*( 2) C 3- C 4 18.19 0.27 0.062 36. BD ( 2) C 5- C 6 78. BD*( 2) C 5- C 6 0.53 0.28 0.011 36. BD ( 2) C 5- C 6 83. BD*( 2) C 7- C 8 22.62 0.28 0.071 36. BD ( 2) C 5- C 6 88. BD*( 2) C 11- N 15 20.73 0.26 0.065 36. BD ( 2) C 5- C 6 141. RY ( 3) C 4 1.77 1.28 0.043 36. BD ( 2) C 5- C 6 171. RY ( 3) C 7 0.74 2.13 0.036 36. BD ( 2) C 5- C 6 172. RY ( 4) C 7 1.04 0.97 0.028 36. BD ( 2) C 5- C 6 195. RY ( 5) C 11 0.67 2.09 0.034 37. BD ( 1) C 5- H 28 72. BD*( 1) C 3- C 4 3.43 1.04 0.053 37. BD ( 1) C 5- H 28 75. BD*( 1) C 4- C 5 0.56 1.07 0.022 37. BD ( 1) C 5- H 28 77. BD*( 1) C 5- C 6 0.56 1.06 0.022 37. BD ( 1) C 5- H 28 80. BD*( 1) C 6- C 7 3.60 1.05 0.055 37. BD ( 1) C 5- H 28 139. RY ( 1) C 4 0.93 1.76 0.036 37. BD ( 1) C 5- H 28 159. RY ( 1) C 6 0.75 1.82 0.033 37. BD ( 1) C 5- H 28 160. RY ( 2) C 6 0.55 1.79 0.028 38. BD ( 1) C 6- C 7 77. BD*( 1) C 5- C 6 2.56 1.16 0.049 38. BD ( 1) C 6- C 7 79. BD*( 1) C 5- H 28 1.79 1.07 0.039 38. BD ( 1) C 6- C 7 81. BD*( 1) C 6- C 11 1.86 1.08 0.040 38. BD ( 1) C 6- C 7 82. BD*( 1) C 7- C 8 1.78 1.18 0.041 38. BD ( 1) C 6- C 7 84. BD*( 1) C 7- H 10 1.06 1.05 0.030 38. BD ( 1) C 6- C 7 85. BD*( 1) C 8- H 9 1.87 1.06 0.040 38. BD ( 1) C 6- C 7 87. BD*( 1) C 11- N 15 1.81 1.13 0.040 38. BD ( 1) C 6- C 7 149. RY ( 1) C 5 0.56 1.86 0.029 38. BD ( 1) C 6- C 7 179. RY ( 1) C 8 0.64 1.83 0.031 38. BD ( 1) C 6- C 7 180. RY ( 2) C 8 1.56 1.35 0.041 38. BD ( 1) C 6- C 7 191. RY ( 1) C 11 0.82 1.55 0.032 39. BD ( 1) C 6- C 11 75. BD*( 1) C 4- C 5 1.59 1.17 0.038 39. BD ( 1) C 6- C 11 77. BD*( 1) C 5- C 6 1.71 1.15 0.040 39. BD ( 1) C 6- C 11 80. BD*( 1) C 6- C 7 1.50 1.14 0.037 39. BD ( 1) C 6- C 11 82. BD*( 1) C 7- C 8 1.55 1.17 0.038 39. BD ( 1) C 6- C 11 86. BD*( 1) C 11- C 12 1.23 1.09 0.033 39. BD ( 1) C 6- C 11 87. BD*( 1) C 11- N 15 1.04 1.12 0.030 39. BD ( 1) C 6- C 11 89. BD*( 1) C 12- C 13 0.55 1.17 0.023 39. BD ( 1) C 6- C 11 94. BD*( 1) O 14- N 15 2.65 0.81 0.041 39. BD ( 1) C 6- C 11 149. RY ( 1) C 5 1.20 1.85 0.042 39. BD ( 1) C 6- C 11 169. RY ( 1) C 7 0.97 1.87 0.038 39. BD ( 1) C 6- C 11 201. RY ( 1) C 12 0.72 1.95 0.034 39. BD ( 1) C 6- C 11 231. RY ( 1) N 15 0.72 1.67 0.031 40. BD ( 1) C 7- C 8 71. BD*( 1) O 2- C 3 2.99 0.96 0.048 40. BD ( 1) C 7- C 8 74. BD*( 1) C 3- C 8 1.60 1.15 0.038 40. BD ( 1) C 7- C 8 80. BD*( 1) C 6- C 7 2.03 1.16 0.043 40. BD ( 1) C 7- C 8 81. BD*( 1) C 6- C 11 2.71 1.09 0.048 40. BD ( 1) C 7- C 8 84. BD*( 1) C 7- H 10 1.10 1.06 0.030 40. BD ( 1) C 7- C 8 85. BD*( 1) C 8- H 9 1.28 1.07 0.033 40. BD ( 1) C 7- C 8 129. RY ( 1) C 3 1.74 1.58 0.047 40. BD ( 1) C 7- C 8 160. RY ( 2) C 6 2.32 1.90 0.059 41. BD ( 2) C 7- C 8 73. BD*( 2) C 3- C 4 22.64 0.28 0.071 41. BD ( 2) C 7- C 8 78. BD*( 2) C 5- C 6 17.30 0.29 0.063 41. BD ( 2) C 7- C 8 133. RY ( 5) C 3 0.57 2.16 0.031 41. BD ( 2) C 7- C 8 134. RY ( 6) C 3 0.99 0.92 0.027 42. BD ( 1) C 7- H 10 74. BD*( 1) C 3- C 8 3.32 1.05 0.053 42. BD ( 1) C 7- H 10 77. BD*( 1) C 5- C 6 3.38 1.07 0.054 42. BD ( 1) C 7- H 10 80. BD*( 1) C 6- C 7 0.51 1.06 0.021 42. BD ( 1) C 7- H 10 82. BD*( 1) C 7- C 8 0.56 1.09 0.022 42. BD ( 1) C 7- H 10 160. RY ( 2) C 6 0.87 1.80 0.035 42. BD ( 1) C 7- H 10 179. RY ( 1) C 8 0.84 1.74 0.034 43. BD ( 1) C 8- H 9 71. BD*( 1) O 2- C 3 1.40 0.86 0.031 43. BD ( 1) C 8- H 9 72. BD*( 1) C 3- C 4 3.55 1.04 0.054 43. BD ( 1) C 8- H 9 80. BD*( 1) C 6- C 7 3.31 1.06 0.053 43. BD ( 1) C 8- H 9 82. BD*( 1) C 7- C 8 0.66 1.08 0.024 43. BD ( 1) C 8- H 9 129. RY ( 1) C 3 0.50 1.47 0.024 43. BD ( 1) C 8- H 9 169. RY ( 1) C 7 0.93 1.78 0.036 44. BD ( 1) C 11- C 12 77. BD*( 1) C 5- C 6 1.69 1.16 0.039 44. BD ( 1) C 11- C 12 81. BD*( 1) C 6- C 11 1.61 1.07 0.037 44. BD ( 1) C 11- C 12 87. BD*( 1) C 11- N 15 0.61 1.12 0.023 44. BD ( 1) C 11- C 12 89. BD*( 1) C 12- C 13 1.56 1.18 0.038 44. BD ( 1) C 11- C 12 91. BD*( 1) C 12- H 27 1.25 1.05 0.032 44. BD ( 1) C 11- C 12 92. BD*( 1) C 13- O 14 2.23 0.94 0.041 44. BD ( 1) C 11- C 12 93. BD*( 1) C 13- C 16 6.04 1.07 0.072 44. BD ( 1) C 11- C 12 94. BD*( 1) O 14- N 15 1.69 0.82 0.033 44. BD ( 1) C 11- C 12 159. RY ( 1) C 6 1.32 1.91 0.045 44. BD ( 1) C 11- C 12 211. RY ( 1) C 13 1.86 1.52 0.047 45. BD ( 1) C 11- N 15 80. BD*( 1) C 6- C 7 1.27 1.31 0.036 45. BD ( 1) C 11- N 15 81. BD*( 1) C 6- C 11 1.34 1.23 0.036 45. BD ( 1) C 11- N 15 86. BD*( 1) C 11- C 12 1.21 1.26 0.035 45. BD ( 1) C 11- N 15 91. BD*( 1) C 12- H 27 1.78 1.21 0.041 45. BD ( 1) C 11- N 15 160. RY ( 2) C 6 0.62 2.05 0.032 45. BD ( 1) C 11- N 15 212. RY ( 2) C 13 0.56 2.03 0.030 46. BD ( 2) C 11- N 15 78. BD*( 2) C 5- C 6 7.50 0.35 0.046 46. BD ( 2) C 11- N 15 90. BD*( 2) C 12- C 13 9.56 0.34 0.051 46. BD ( 2) C 11- N 15 161. RY ( 3) C 6 0.90 1.21 0.030 46. BD ( 2) C 11- N 15 203. RY ( 3) C 12 1.09 1.05 0.030 46. BD ( 2) C 11- N 15 222. RY ( 2) O 14 1.23 1.58 0.039 47. BD ( 1) C 12- C 13 81. BD*( 1) C 6- C 11 4.49 1.11 0.063 47. BD ( 1) C 12- C 13 86. BD*( 1) C 11- C 12 1.59 1.14 0.038 47. BD ( 1) C 12- C 13 87. BD*( 1) C 11- N 15 0.73 1.16 0.026 47. BD ( 1) C 12- C 13 91. BD*( 1) C 12- H 27 1.82 1.09 0.040 47. BD ( 1) C 12- C 13 93. BD*( 1) C 13- C 16 2.53 1.11 0.047 47. BD ( 1) C 12- C 13 95. BD*( 1) C 16- C 17 1.43 1.18 0.037 47. BD ( 1) C 12- C 13 191. RY ( 1) C 11 1.72 1.59 0.047 47. BD ( 1) C 12- C 13 192. RY ( 2) C 11 0.68 1.88 0.032 47. BD ( 1) C 12- C 13 241. RY ( 1) C 16 0.98 1.98 0.039 47. BD ( 1) C 12- C 13 242. RY ( 2) C 16 0.85 1.87 0.036 48. BD ( 2) C 12- C 13 88. BD*( 2) C 11- N 15 28.19 0.29 0.081 48. BD ( 2) C 12- C 13 90. BD*( 2) C 12- C 13 0.99 0.30 0.015 48. BD ( 2) C 12- C 13 96. BD*( 2) C 16- C 17 12.87 0.30 0.056 48. BD ( 2) C 12- C 13 196. RY ( 6) C 11 0.71 1.11 0.025 48. BD ( 2) C 12- C 13 243. RY ( 3) C 16 0.83 1.63 0.033 49. BD ( 1) C 12- H 27 86. BD*( 1) C 11- C 12 0.78 1.03 0.025 49. BD ( 1) C 12- H 27 87. BD*( 1) C 11- N 15 1.79 1.06 0.039 49. BD ( 1) C 12- H 27 89. BD*( 1) C 12- C 13 1.19 1.11 0.032 49. BD ( 1) C 12- H 27 92. BD*( 1) C 13- O 14 2.73 0.88 0.044 49. BD ( 1) C 12- H 27 192. RY ( 2) C 11 0.55 1.77 0.028 49. BD ( 1) C 12- H 27 212. RY ( 2) C 13 0.65 1.81 0.031 50. BD ( 1) C 13- O 14 81. BD*( 1) C 6- C 11 0.53 1.31 0.023 50. BD ( 1) C 13- O 14 91. BD*( 1) C 12- H 27 2.08 1.29 0.046 50. BD ( 1) C 13- O 14 97. BD*( 1) C 16- C 21 1.29 1.38 0.038 50. BD ( 1) C 13- O 14 232. RY ( 2) N 15 1.62 1.69 0.047 50. BD ( 1) C 13- O 14 242. RY ( 2) C 16 0.71 2.07 0.034 51. BD ( 1) C 13- C 16 86. BD*( 1) C 11- C 12 0.68 1.12 0.025 51. BD ( 1) C 13- C 16 89. BD*( 1) C 12- C 13 2.01 1.19 0.044 51. BD ( 1) C 13- C 16 94. BD*( 1) O 14- N 15 1.73 0.84 0.034 51. BD ( 1) C 13- C 16 95. BD*( 1) C 16- C 17 1.70 1.16 0.040 51. BD ( 1) C 13- C 16 97. BD*( 1) C 16- C 21 1.46 1.16 0.037 51. BD ( 1) C 13- C 16 98. BD*( 1) C 17- C 18 1.50 1.18 0.038 51. BD ( 1) C 13- C 16 105. BD*( 1) C 20- C 21 1.59 1.18 0.039 51. BD ( 1) C 13- C 16 201. RY ( 1) C 12 0.87 1.98 0.037 51. BD ( 1) C 13- C 16 251. RY ( 1) C 17 1.46 1.85 0.046 51. BD ( 1) C 13- C 16 291. RY ( 1) C 21 1.03 1.87 0.039 52. BD ( 1) O 14- N 15 81. BD*( 1) C 6- C 11 3.90 1.24 0.062 52. BD ( 1) O 14- N 15 86. BD*( 1) C 11- C 12 0.67 1.27 0.026 52. BD ( 1) O 14- N 15 93. BD*( 1) C 13- C 16 3.03 1.24 0.055 52. BD ( 1) O 14- N 15 192. RY ( 2) C 11 0.86 2.00 0.037 52. BD ( 1) O 14- N 15 212. RY ( 2) C 13 1.42 2.04 0.048 53. BD ( 1) C 16- C 17 89. BD*( 1) C 12- C 13 2.00 1.19 0.044 53. BD ( 1) C 16- C 17 93. BD*( 1) C 13- C 16 1.69 1.08 0.038 53. BD ( 1) C 16- C 17 97. BD*( 1) C 16- C 21 2.64 1.15 0.049 53. BD ( 1) C 16- C 17 98. BD*( 1) C 17- C 18 1.55 1.17 0.038 53. BD ( 1) C 16- C 17 99. BD*( 1) C 17- H 26 1.03 1.07 0.030 53. BD ( 1) C 16- C 17 102. BD*( 1) C 18- H 25 1.79 1.06 0.039 53. BD ( 1) C 16- C 17 108. BD*( 1) C 21- H 22 1.84 1.06 0.039 53. BD ( 1) C 16- C 17 211. RY ( 1) C 13 1.22 1.54 0.039 53. BD ( 1) C 16- C 17 261. RY ( 1) C 18 1.06 1.85 0.039 53. BD ( 1) C 16- C 17 262. RY ( 2) C 18 0.95 1.30 0.031 53. BD ( 1) C 16- C 17 291. RY ( 1) C 21 0.52 1.86 0.028 54. BD ( 2) C 16- C 17 90. BD*( 2) C 12- C 13 20.03 0.28 0.067 54. BD ( 2) C 16- C 17 101. BD*( 2) C 18- C 19 20.14 0.28 0.067 54. BD ( 2) C 16- C 17 106. BD*( 2) C 20- C 21 20.41 0.28 0.067 54. BD ( 2) C 16- C 17 215. RY ( 5) C 13 1.00 1.94 0.039 54. BD ( 2) C 16- C 17 254. RY ( 4) C 17 0.61 1.49 0.027 54. BD ( 2) C 16- C 17 264. RY ( 4) C 18 1.78 0.98 0.037 54. BD ( 2) C 16- C 17 293. RY ( 3) C 21 0.78 2.09 0.036 54. BD ( 2) C 16- C 17 294. RY ( 4) C 21 0.82 1.01 0.026 55. BD ( 1) C 16- C 21 92. BD*( 1) C 13- O 14 2.49 0.96 0.044 55. BD ( 1) C 16- C 21 93. BD*( 1) C 13- C 16 1.87 1.08 0.040 55. BD ( 1) C 16- C 21 95. BD*( 1) C 16- C 17 2.64 1.15 0.049 55. BD ( 1) C 16- C 21 99. BD*( 1) C 17- H 26 1.74 1.07 0.039 55. BD ( 1) C 16- C 21 105. BD*( 1) C 20- C 21 1.65 1.17 0.039 55. BD ( 1) C 16- C 21 107. BD*( 1) C 20- H 23 1.78 1.06 0.039 55. BD ( 1) C 16- C 21 108. BD*( 1) C 21- H 22 0.99 1.06 0.029 55. BD ( 1) C 16- C 21 211. RY ( 1) C 13 0.88 1.54 0.033 55. BD ( 1) C 16- C 21 251. RY ( 1) C 17 0.64 1.85 0.031 55. BD ( 1) C 16- C 21 281. RY ( 1) C 20 1.10 1.85 0.040 55. BD ( 1) C 16- C 21 282. RY ( 2) C 20 0.91 1.30 0.031 56. BD ( 1) C 17- C 18 93. BD*( 1) C 13- C 16 2.88 1.08 0.050 56. BD ( 1) C 17- C 18 95. BD*( 1) C 16- C 17 1.83 1.15 0.041 56. BD ( 1) C 17- C 18 99. BD*( 1) C 17- H 26 1.15 1.07 0.031 56. BD ( 1) C 17- C 18 100. BD*( 1) C 18- C 19 1.61 1.17 0.039 56. BD ( 1) C 17- C 18 102. BD*( 1) C 18- H 25 0.99 1.06 0.029 56. BD ( 1) C 17- C 18 104. BD*( 1) C 19- H 24 1.88 1.06 0.040 56. BD ( 1) C 17- C 18 241. RY ( 1) C 16 2.40 1.95 0.061 56. BD ( 1) C 17- C 18 271. RY ( 1) C 19 0.89 1.86 0.036 56. BD ( 1) C 17- C 18 272. RY ( 2) C 19 0.85 1.30 0.030 57. BD ( 1) C 17- H 26 95. BD*( 1) C 16- C 17 0.51 1.05 0.021 57. BD ( 1) C 17- H 26 97. BD*( 1) C 16- C 21 3.60 1.05 0.055 57. BD ( 1) C 17- H 26 98. BD*( 1) C 17- C 18 0.57 1.07 0.022 57. BD ( 1) C 17- H 26 100. BD*( 1) C 18- C 19 3.14 1.06 0.052 57. BD ( 1) C 17- H 26 241. RY ( 1) C 16 0.99 1.85 0.038 57. BD ( 1) C 17- H 26 261. RY ( 1) C 18 0.94 1.75 0.036 58. BD ( 1) C 18- C 19 98. BD*( 1) C 17- C 18 1.58 1.17 0.039 58. BD ( 1) C 18- C 19 99. BD*( 1) C 17- H 26 1.86 1.07 0.040 58. BD ( 1) C 18- C 19 102. BD*( 1) C 18- H 25 1.02 1.06 0.029 58. BD ( 1) C 18- C 19 103. BD*( 1) C 19- C 20 1.51 1.16 0.037 58. BD ( 1) C 18- C 19 104. BD*( 1) C 19- H 24 1.01 1.06 0.029 58. BD ( 1) C 18- C 19 107. BD*( 1) C 20- H 23 1.94 1.06 0.040 58. BD ( 1) C 18- C 19 251. RY ( 1) C 17 0.73 1.85 0.033 58. BD ( 1) C 18- C 19 252. RY ( 2) C 17 1.20 1.40 0.037 58. BD ( 1) C 18- C 19 281. RY ( 1) C 20 0.89 1.85 0.036 58. BD ( 1) C 18- C 19 282. RY ( 2) C 20 0.94 1.30 0.031 59. BD ( 2) C 18- C 19 96. BD*( 2) C 16- C 17 21.42 0.28 0.069 59. BD ( 2) C 18- C 19 106. BD*( 2) C 20- C 21 20.22 0.28 0.067 59. BD ( 2) C 18- C 19 254. RY ( 4) C 17 1.68 1.49 0.045 59. BD ( 2) C 18- C 19 284. RY ( 4) C 20 1.73 0.97 0.037 60. BD ( 1) C 18- H 25 95. BD*( 1) C 16- C 17 3.31 1.05 0.053 60. BD ( 1) C 18- H 25 103. BD*( 1) C 19- C 20 3.07 1.06 0.051 60. BD ( 1) C 18- H 25 251. RY ( 1) C 17 0.79 1.75 0.033 60. BD ( 1) C 18- H 25 271. RY ( 1) C 19 0.91 1.75 0.036 61. BD ( 1) C 19- C 20 100. BD*( 1) C 18- C 19 1.51 1.17 0.037 61. BD ( 1) C 19- C 20 102. BD*( 1) C 18- H 25 1.92 1.06 0.040 61. BD ( 1) C 19- C 20 104. BD*( 1) C 19- H 24 0.99 1.06 0.029 61. BD ( 1) C 19- C 20 105. BD*( 1) C 20- C 21 1.61 1.17 0.039 61. BD ( 1) C 19- C 20 107. BD*( 1) C 20- H 23 1.02 1.06 0.029 61. BD ( 1) C 19- C 20 108. BD*( 1) C 21- H 22 1.95 1.06 0.041 61. BD ( 1) C 19- C 20 261. RY ( 1) C 18 0.94 1.85 0.037 61. BD ( 1) C 19- C 20 262. RY ( 2) C 18 0.89 1.31 0.030 61. BD ( 1) C 19- C 20 291. RY ( 1) C 21 1.03 1.86 0.039 61. BD ( 1) C 19- C 20 292. RY ( 2) C 21 0.78 1.41 0.030 62. BD ( 1) C 19- H 24 98. BD*( 1) C 17- C 18 3.08 1.08 0.051 62. BD ( 1) C 19- H 24 105. BD*( 1) C 20- C 21 3.08 1.07 0.051 62. BD ( 1) C 19- H 24 261. RY ( 1) C 18 0.93 1.76 0.036 62. BD ( 1) C 19- H 24 281. RY ( 1) C 20 0.91 1.75 0.036 63. BD ( 1) C 20- C 21 93. BD*( 1) C 13- C 16 2.69 1.08 0.048 63. BD ( 1) C 20- C 21 97. BD*( 1) C 16- C 21 1.90 1.16 0.042 63. BD ( 1) C 20- C 21 103. BD*( 1) C 19- C 20 1.62 1.17 0.039 63. BD ( 1) C 20- C 21 104. BD*( 1) C 19- H 24 1.86 1.07 0.040 63. BD ( 1) C 20- C 21 107. BD*( 1) C 20- H 23 1.01 1.06 0.029 63. BD ( 1) C 20- C 21 108. BD*( 1) C 21- H 22 1.14 1.06 0.031 63. BD ( 1) C 20- C 21 242. RY ( 2) C 16 2.11 1.85 0.056 63. BD ( 1) C 20- C 21 271. RY ( 1) C 19 0.91 1.86 0.037 63. BD ( 1) C 20- C 21 272. RY ( 2) C 19 0.83 1.30 0.029 64. BD ( 2) C 20- C 21 96. BD*( 2) C 16- C 17 19.79 0.28 0.067 64. BD ( 2) C 20- C 21 101. BD*( 2) C 18- C 19 19.95 0.28 0.067 64. BD ( 2) C 20- C 21 246. RY ( 6) C 16 0.76 1.65 0.032 64. BD ( 2) C 20- C 21 274. RY ( 4) C 19 1.84 0.98 0.038 65. BD ( 1) C 20- H 23 97. BD*( 1) C 16- C 21 3.32 1.05 0.053 65. BD ( 1) C 20- H 23 100. BD*( 1) C 18- C 19 3.02 1.07 0.051 65. BD ( 1) C 20- H 23 271. RY ( 1) C 19 0.92 1.76 0.036 65. BD ( 1) C 20- H 23 291. RY ( 1) C 21 0.91 1.76 0.036 66. BD ( 1) C 21- H 22 95. BD*( 1) C 16- C 17 3.48 1.06 0.054 66. BD ( 1) C 21- H 22 103. BD*( 1) C 19- C 20 3.09 1.07 0.051 66. BD ( 1) C 21- H 22 105. BD*( 1) C 20- C 21 0.53 1.08 0.021 66. BD ( 1) C 21- H 22 241. RY ( 1) C 16 0.78 1.85 0.034 66. BD ( 1) C 21- H 22 242. RY ( 2) C 16 0.52 1.75 0.027 66. BD ( 1) C 21- H 22 281. RY ( 1) C 20 0.99 1.75 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C16H13NO2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.24460 2. CR ( 1) O 2 2.00000 -19.18264 3. CR ( 1) C 3 2.00000 -10.25199 4. CR ( 1) C 4 2.00000 -10.19085 5. CR ( 1) C 5 2.00000 -10.19225 6. CR ( 1) C 6 2.00000 -10.19824 7. CR ( 1) C 7 2.00000 -10.19644 8. CR ( 1) C 8 2.00000 -10.18805 9. CR ( 1) C 11 2.00000 -10.22602 10. CR ( 1) C 12 2.00000 -10.19244 11. CR ( 1) C 13 2.00000 -10.25691 12. CR ( 1) O 14 2.00000 -19.22717 13. CR ( 1) N 15 2.00000 -14.36856 14. CR ( 1) C 16 2.00000 -10.21325 15. CR ( 1) C 17 2.00000 -10.19755 16. CR ( 1) C 18 2.00000 -10.19736 17. CR ( 1) C 19 2.00000 -10.19865 18. CR ( 1) C 20 2.00000 -10.19884 19. CR ( 1) C 21 2.00000 -10.20180 20. LP ( 1) O 2 1.96396 -0.47846 72(v),129(v),68(v),109(v) 69(v),70(v),74(v),132(v) 130(v) 21. LP ( 2) O 2 1.83602 -0.30811 73(v),69(v),70(v),131(v) 111(v) 22. LP ( 1) O 14 1.97693 -0.53258 89(v),211(v),87(v),231(v) 23. LP ( 2) O 14 1.71129 -0.32670 90(v),88(v),213(v),233(v) 216(v),234(v) 24. LP ( 1) N 15 1.95564 -0.37073 92(v),86(v),191(v),221(v) 79(r) 25. BD ( 1) C 1- O 2 1.99290 -0.72984 74(v),130(v),129(v) 26. BD ( 1) C 1- H 30 1.99107 -0.50193 71(v),119(v) 27. BD ( 1) C 1- H 31 1.99592 -0.50461 120(v) 28. BD ( 1) C 1- H 32 1.99592 -0.50461 120(v) 29. BD ( 1) O 2- C 3 1.99188 -0.79021 82(v),110(v),75(v),179(v) 68(v) 30. BD ( 1) C 3- C 4 1.98161 -0.60209 74(g),75(g),79(v),85(v) 76(g),149(v),150(v),179(v) 31. BD ( 2) C 3- C 4 1.64378 -0.25189 78(v),83(v),152(v),181(v) 120(v),73(g),141(g) 32. BD ( 1) C 3- C 8 1.97566 -0.59436 67(v),72(g),76(v),84(v) 82(g),169(v),85(g),170(v) 119(v),140(v),139(v) 33. BD ( 1) C 4- C 5 1.97593 -0.58298 71(v),81(v),159(v),72(g) 77(g),130(v),76(g),79(g) 34. BD ( 1) C 4- H 29 1.97948 -0.48968 74(v),77(v),149(v),71(v) 75(g),129(v) 35. BD ( 1) C 5- C 6 1.97434 -0.57661 80(g),86(v),84(v),81(g) 76(v),75(g),139(v),191(v) 79(g),140(v) 36. BD ( 2) C 5- C 6 1.64273 -0.23765 83(v),88(v),73(v),141(v) 172(v),171(v),195(v),78(g) 37. BD ( 1) C 5- H 28 1.98066 -0.47596 80(v),72(v),139(v),159(v) 75(g),77(g),160(v) 38. BD ( 1) C 6- C 7 1.97521 -0.57850 77(g),85(v),81(g),87(v) 79(v),82(g),180(v),84(g) 191(v),179(v),149(v) 39. BD ( 1) C 6- C 11 1.97074 -0.56901 94(v),77(g),75(v),82(v) 80(g),86(g),149(v),87(g) 169(v),201(v),231(v),89(v) 40. BD ( 1) C 7- C 8 1.97730 -0.58658 71(v),81(v),160(v),80(g) 129(v),74(g),85(g),84(g) 41. BD ( 2) C 7- C 8 1.71087 -0.24721 73(v),78(v),134(v),133(v) 42. BD ( 1) C 7- H 10 1.98184 -0.48727 77(v),74(v),160(v),179(v) 82(g),80(g) 43. BD ( 1) C 8- H 9 1.98008 -0.48170 72(v),80(v),71(v),169(v) 82(g),129(v) 44. BD ( 1) C 11- C 12 1.96994 -0.57517 93(v),92(v),211(v),77(v) 94(v),81(g),89(g),159(v) 91(g),87(g) 45. BD ( 1) C 11- N 15 1.98966 -0.73224 91(v),81(g),80(v),86(g) 160(v),212(r) 46. BD ( 2) C 11- N 15 1.88802 -0.30878 90(v),78(v),222(v),203(v) 161(v) 47. BD ( 1) C 12- C 13 1.97900 -0.61486 81(v),93(g),91(g),191(v) 86(g),95(v),241(v),242(v) 87(v),192(v) 48. BD ( 2) C 12- C 13 1.78842 -0.26914 88(v),96(v),90(g),243(v) 196(v) 49. BD ( 1) C 12- H 27 1.98188 -0.50974 92(v),87(v),89(g),86(g) 212(v),192(v) 50. BD ( 1) C 13- O 14 1.99160 -0.81533 91(v),232(v),97(v),242(v) 81(r) 51. BD ( 1) C 13- C 16 1.97441 -0.59232 89(g),94(v),95(g),105(v) 98(v),251(v),97(g),291(v) 201(v),86(v) 52. BD ( 1) O 14- N 15 1.98365 -0.74253 81(v),93(v),212(v),192(v) 86(v) 53. BD ( 1) C 16- C 17 1.97463 -0.58631 97(g),89(v),108(v),102(v) 93(g),98(g),211(v),261(v) 99(g),262(v),291(v) 54. BD ( 2) C 16- C 17 1.63001 -0.24686 106(v),101(v),90(v),264(v) 215(v),294(v),293(v),254(g) 55. BD ( 1) C 16- C 21 1.97336 -0.58820 95(g),92(v),93(g),107(v) 99(v),105(g),281(v),108(g) 282(v),211(v),251(v) 56. BD ( 1) C 17- C 18 1.98069 -0.58803 93(v),241(v),104(v),95(g) 100(g),99(g),102(g),271(v) 272(v) 57. BD ( 1) C 17- H 26 1.98202 -0.48476 97(v),100(v),241(v),261(v) 98(g),95(g) 58. BD ( 1) C 18- C 19 1.98180 -0.58775 107(v),99(v),98(g),103(g) 252(v),102(g),104(g),282(v) 281(v),251(v) 59. BD ( 2) C 18- C 19 1.65042 -0.24756 96(v),106(v),284(v),254(v) 60. BD ( 1) C 18- H 25 1.98310 -0.48764 95(v),103(v),271(v),251(v) 61. BD ( 1) C 19- C 20 1.98149 -0.58800 108(v),102(v),105(g),100(g) 291(v),107(g),104(g),261(v) 262(v),292(v) 62. BD ( 1) C 19- H 24 1.98372 -0.48993 105(v),98(v),261(v),281(v) 63. BD ( 1) C 20- C 21 1.98057 -0.59097 93(v),242(v),97(g),104(v) 103(g),108(g),107(g),271(v) 272(v) 64. BD ( 2) C 20- C 21 1.67458 -0.25135 101(v),96(v),274(v),246(v) 65. BD ( 1) C 20- H 23 1.98315 -0.48994 97(v),100(v),271(v),291(v) 66. BD ( 1) C 21- H 22 1.98263 -0.49332 95(v),103(v),281(v),241(v) 105(g),242(v) ------ non-Lewis ---------------------------------- 67. BD*( 1) C 1- O 2 0.00772 0.28871 68. BD*( 1) C 1- H 30 0.00756 0.45487 69. BD*( 1) C 1- H 31 0.01955 0.42831 70. BD*( 1) C 1- H 32 0.01955 0.42831 71. BD*( 1) O 2- C 3 0.02836 0.37740 72. BD*( 1) C 3- C 4 0.02794 0.56236 73. BD*( 2) C 3- C 4 0.39872 0.02979 74. BD*( 1) C 3- C 8 0.02174 0.56498 75. BD*( 1) C 4- C 5 0.01199 0.59743 76. BD*( 1) C 4- H 29 0.01264 0.47520 77. BD*( 1) C 5- C 6 0.02030 0.58183 78. BD*( 2) C 5- C 6 0.37563 0.04301 79. BD*( 1) C 5- H 28 0.01277 0.49350 80. BD*( 1) C 6- C 7 0.02036 0.57543 81. BD*( 1) C 6- C 11 0.03014 0.49848 82. BD*( 1) C 7- C 8 0.01079 0.60017 83. BD*( 2) C 7- C 8 0.31605 0.03934 84. BD*( 1) C 7- H 10 0.01240 0.47441 85. BD*( 1) C 8- H 9 0.01163 0.47972 86. BD*( 1) C 11- C 12 0.02466 0.52479 87. BD*( 1) C 11- N 15 0.01662 0.54678 88. BD*( 2) C 11- N 15 0.35483 0.01942 89. BD*( 1) C 12- C 13 0.01752 0.60245 90. BD*( 2) C 12- C 13 0.29653 0.03034 91. BD*( 1) C 12- H 27 0.01226 0.47488 92. BD*( 1) C 13- O 14 0.03647 0.36784 93. BD*( 1) C 13- C 16 0.03006 0.49341 94. BD*( 1) O 14- N 15 0.02338 0.24507 95. BD*( 1) C 16- C 17 0.02057 0.56578 96. BD*( 2) C 16- C 17 0.37922 0.03248 97. BD*( 1) C 16- C 21 0.02064 0.56488 98. BD*( 1) C 17- C 18 0.01308 0.58709 99. BD*( 1) C 17- H 26 0.01229 0.48544 100. BD*( 1) C 18- C 19 0.01465 0.57839 101. BD*( 2) C 18- C 19 0.32984 0.03291 102. BD*( 1) C 18- H 25 0.01196 0.47642 103. BD*( 1) C 19- C 20 0.01459 0.57627 104. BD*( 1) C 19- H 24 0.01194 0.47510 105. BD*( 1) C 20- C 21 0.01297 0.58490 106. BD*( 2) C 20- C 21 0.31346 0.03210 107. BD*( 1) C 20- H 23 0.01186 0.47368 108. BD*( 1) C 21- H 22 0.01214 0.46894 109. RY ( 1) C 1 0.00210 1.12363 110. RY ( 2) C 1 0.00156 0.76408 111. RY ( 3) C 1 0.00129 2.01282 112. RY ( 4) C 1 0.00031 1.74873 113. RY ( 5) C 1 0.00025 0.58798 114. RY ( 6) C 1 0.00003 2.04304 115. RY ( 7) C 1 0.00001 3.03196 116. RY ( 8) C 1 0.00000 1.91329 117. RY ( 9) C 1 0.00000 1.33261 118. RY (10) C 1 0.00000 2.85720 119. RY ( 1) O 2 0.00269 1.13736 120. RY ( 2) O 2 0.00227 1.05627 121. RY ( 3) O 2 0.00053 1.89608 122. RY ( 4) O 2 0.00021 1.96419 123. RY ( 5) O 2 0.00012 2.29702 124. RY ( 6) O 2 0.00005 2.59655 125. RY ( 7) O 2 0.00002 2.92837 126. RY ( 8) O 2 0.00001 1.87243 127. RY ( 9) O 2 0.00001 2.44508 128. RY (10) O 2 0.00000 2.19468 129. RY ( 1) C 3 0.00650 0.98851 130. RY ( 2) C 3 0.00411 1.24620 131. RY ( 3) C 3 0.00196 1.98911 132. RY ( 4) C 3 0.00153 1.87646 133. RY ( 5) C 3 0.00077 1.91126 134. RY ( 6) C 3 0.00045 0.66924 135. RY ( 7) C 3 0.00021 1.96813 136. RY ( 8) C 3 0.00011 2.68960 137. RY ( 9) C 3 0.00005 3.31708 138. RY (10) C 3 0.00000 2.36855 139. RY ( 1) C 4 0.00359 1.28165 140. RY ( 2) C 4 0.00228 0.84784 141. RY ( 3) C 4 0.00064 1.04390 142. RY ( 4) C 4 0.00056 1.55896 143. RY ( 5) C 4 0.00026 1.23045 144. RY ( 6) C 4 0.00008 2.54767 145. RY ( 7) C 4 0.00006 3.32682 146. RY ( 8) C 4 0.00002 2.76758 147. RY ( 9) C 4 0.00002 1.77036 148. RY (10) C 4 0.00000 2.35452 149. RY ( 1) C 5 0.00474 1.28056 150. RY ( 2) C 5 0.00284 0.82597 151. RY ( 3) C 5 0.00076 1.87415 152. RY ( 4) C 5 0.00041 0.76763 153. RY ( 5) C 5 0.00026 1.13836 154. RY ( 6) C 5 0.00009 2.47944 155. RY ( 7) C 5 0.00004 3.28060 156. RY ( 8) C 5 0.00003 3.04720 157. RY ( 9) C 5 0.00001 1.74913 158. RY (10) C 5 0.00000 2.33966 159. RY ( 1) C 6 0.00510 1.33968 160. RY ( 2) C 6 0.00443 1.31638 161. RY ( 3) C 6 0.00092 0.90265 162. RY ( 4) C 6 0.00063 1.93808 163. RY ( 5) C 6 0.00034 1.72703 164. RY ( 6) C 6 0.00033 1.25940 165. RY ( 7) C 6 0.00011 2.68486 166. RY ( 8) C 6 0.00010 3.51008 167. RY ( 9) C 6 0.00002 2.66114 168. RY (10) C 6 0.00000 2.39236 169. RY ( 1) C 7 0.00437 1.30201 170. RY ( 2) C 7 0.00199 0.84235 171. RY ( 3) C 7 0.00078 1.89691 172. RY ( 4) C 7 0.00040 0.73652 173. RY ( 5) C 7 0.00016 1.07844 174. RY ( 6) C 7 0.00009 2.54344 175. RY ( 7) C 7 0.00005 3.34528 176. RY ( 8) C 7 0.00002 2.89760 177. RY ( 9) C 7 0.00001 1.74355 178. RY (10) C 7 0.00000 2.35438 179. RY ( 1) C 8 0.00462 1.24913 180. RY ( 2) C 8 0.00295 0.77311 181. RY ( 3) C 8 0.00063 0.65466 182. RY ( 4) C 8 0.00055 1.93729 183. RY ( 5) C 8 0.00034 1.14045 184. RY ( 6) C 8 0.00009 2.32615 185. RY ( 7) C 8 0.00005 4.17712 186. RY ( 8) C 8 0.00003 1.78318 187. RY ( 9) C 8 0.00001 2.19393 188. RY (10) C 8 0.00000 2.38011 189. RY ( 1) H 9 0.00118 0.58551 190. RY ( 1) H 10 0.00089 0.63513 191. RY ( 1) C 11 0.01031 0.97069 192. RY ( 2) C 11 0.00352 1.26082 193. RY ( 3) C 11 0.00162 1.87627 194. RY ( 4) C 11 0.00114 1.68173 195. RY ( 5) C 11 0.00082 1.85417 196. RY ( 6) C 11 0.00023 0.84189 197. RY ( 7) C 11 0.00020 2.19175 198. RY ( 8) C 11 0.00013 3.54423 199. RY ( 9) C 11 0.00007 2.49305 200. RY (10) C 11 0.00000 2.37124 201. RY ( 1) C 12 0.00244 1.38324 202. RY ( 2) C 12 0.00120 0.80233 203. RY ( 3) C 12 0.00062 0.74188 204. RY ( 4) C 12 0.00047 1.29187 205. RY ( 5) C 12 0.00033 1.81960 206. RY ( 6) C 12 0.00013 1.99938 207. RY ( 7) C 12 0.00003 2.47483 208. RY ( 8) C 12 0.00003 1.80645 209. RY ( 9) C 12 0.00002 3.82077 210. RY (10) C 12 0.00000 2.57076 211. RY ( 1) C 13 0.00829 0.94977 212. RY ( 2) C 13 0.00403 1.30190 213. RY ( 3) C 13 0.00169 1.96717 214. RY ( 4) C 13 0.00119 1.74074 215. RY ( 5) C 13 0.00094 1.69113 216. RY ( 6) C 13 0.00053 0.90805 217. RY ( 7) C 13 0.00035 2.26284 218. RY ( 8) C 13 0.00014 3.45488 219. RY ( 9) C 13 0.00012 2.41213 220. RY (10) C 13 0.00001 2.41491 221. RY ( 1) O 14 0.00245 1.35312 222. RY ( 2) O 14 0.00101 1.26697 223. RY ( 3) O 14 0.00077 1.77985 224. RY ( 4) O 14 0.00054 1.76061 225. RY ( 5) O 14 0.00023 2.28925 226. RY ( 6) O 14 0.00015 1.63316 227. RY ( 7) O 14 0.00003 2.62064 228. RY ( 8) O 14 0.00002 1.78855 229. RY ( 9) O 14 0.00001 2.81200 230. RY (10) O 14 0.00000 3.22665 231. RY ( 1) N 15 0.00286 1.09610 232. RY ( 2) N 15 0.00168 0.87872 233. RY ( 3) N 15 0.00119 0.94555 234. RY ( 4) N 15 0.00075 1.84501 235. RY ( 5) N 15 0.00033 2.26064 236. RY ( 6) N 15 0.00013 1.74507 237. RY ( 7) N 15 0.00003 2.31286 238. RY ( 8) N 15 0.00002 1.86311 239. RY ( 9) N 15 0.00001 2.97402 240. RY (10) N 15 0.00000 3.24110 241. RY ( 1) C 16 0.00517 1.36087 242. RY ( 2) C 16 0.00439 1.25413 243. RY ( 3) C 16 0.00085 1.35854 244. RY ( 4) C 16 0.00068 1.76722 245. RY ( 5) C 16 0.00036 1.28021 246. RY ( 6) C 16 0.00029 1.40232 247. RY ( 7) C 16 0.00014 2.54426 248. RY ( 8) C 16 0.00009 3.50642 249. RY ( 9) C 16 0.00002 2.70092 250. RY (10) C 16 0.00000 2.39639 251. RY ( 1) C 17 0.00469 1.25989 252. RY ( 2) C 17 0.00259 0.81087 253. RY ( 3) C 17 0.00072 1.35992 254. RY ( 4) C 17 0.00048 1.23927 255. RY ( 5) C 17 0.00018 1.07716 256. RY ( 6) C 17 0.00009 2.41653 257. RY ( 7) C 17 0.00004 3.39353 258. RY ( 8) C 17 0.00002 2.96371 259. RY ( 9) C 17 0.00001 1.76531 260. RY (10) C 17 0.00000 2.33111 261. RY ( 1) C 18 0.00469 1.26585 262. RY ( 2) C 18 0.00239 0.71795 263. RY ( 3) C 18 0.00064 1.92370 264. RY ( 4) C 18 0.00037 0.73437 265. RY ( 5) C 18 0.00016 1.04104 266. RY ( 6) C 18 0.00012 2.34297 267. RY ( 7) C 18 0.00004 4.19804 268. RY ( 8) C 18 0.00000 2.15343 269. RY ( 9) C 18 0.00000 1.69584 270. RY (10) C 18 0.00000 2.33736 271. RY ( 1) C 19 0.00456 1.26731 272. RY ( 2) C 19 0.00217 0.70784 273. RY ( 3) C 19 0.00062 1.90290 274. RY ( 4) C 19 0.00049 0.73007 275. RY ( 5) C 19 0.00012 2.30751 276. RY ( 6) C 19 0.00010 1.03083 277. RY ( 7) C 19 0.00004 4.21280 278. RY ( 8) C 19 0.00000 2.13740 279. RY ( 9) C 19 0.00000 1.71552 280. RY (10) C 19 0.00000 2.34670 281. RY ( 1) C 20 0.00470 1.26101 282. RY ( 2) C 20 0.00242 0.71538 283. RY ( 3) C 20 0.00065 1.92468 284. RY ( 4) C 20 0.00039 0.72400 285. RY ( 5) C 20 0.00016 1.12197 286. RY ( 6) C 20 0.00011 2.24686 287. RY ( 7) C 20 0.00004 4.19508 288. RY ( 8) C 20 0.00000 1.69946 289. RY ( 9) C 20 0.00000 2.14713 290. RY (10) C 20 0.00000 2.34884 291. RY ( 1) C 21 0.00440 1.27460 292. RY ( 2) C 21 0.00189 0.82255 293. RY ( 3) C 21 0.00063 1.84213 294. RY ( 4) C 21 0.00047 0.76640 295. RY ( 5) C 21 0.00017 1.05897 296. RY ( 6) C 21 0.00008 2.48484 297. RY ( 7) C 21 0.00005 3.31303 298. RY ( 8) C 21 0.00002 2.93999 299. RY ( 9) C 21 0.00001 1.74580 300. RY (10) C 21 0.00000 2.34038 301. RY ( 1) H 22 0.00089 0.61913 302. RY ( 1) H 23 0.00080 0.56907 303. RY ( 1) H 24 0.00078 0.56970 304. RY ( 1) H 25 0.00078 0.57180 305. RY ( 1) H 26 0.00112 0.60408 306. RY ( 1) H 27 0.00041 0.62508 307. RY ( 1) H 28 0.00120 0.62682 308. RY ( 1) H 29 0.00081 0.63821 309. RY ( 1) H 30 0.00047 0.59973 310. RY ( 1) H 31 0.00180 0.65366 311. RY ( 1) H 32 0.00180 0.65366 ------------------------------- Total Lewis 128.45044 ( 97.3109%) Valence non-Lewis 3.35737 ( 2.5435%) Rydberg non-Lewis 0.19219 ( 0.1456%) ------------------------------- Total unit 1 132.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 14 2 15 1 END BOND S 1 2 S 1 30 S 1 31 S 1 32 S 2 3 D 3 4 S 3 8 S 4 5 S 4 29 D 5 6 S 5 28 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 D 11 15 D 12 13 S 12 27 S 13 14 S 13 16 S 14 15 D 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 4 initial TOPO matrices: NLS = 1; NBI = 3; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/4 0.08184264 4 4 0 594 0 2.000 1.272 2 176/560 0.07656391 189 800 0 1782 0 0.427 0.103 3 283/2106 0.07478639 350 7936 -144 562 0 0.136 0.035 QPNRT(283/2106): D(0)=0.10684845; D(w)=0.07478639; dbmax=0.136; dbrms=0.035 Timing(sec): search=238.61; Gram matrix=342.44; minimize=31.49; other=9.46 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 1 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 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 0 0 1 0 0 0 0 0 2 0 0 1 0 0 12. C 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 13. C 0 0 0 0 0 0 0 0 0 0 0 1 0 2 0 1 0 14. O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 15. N 0 0 0 0 0 0 0 0 0 0 1 0 0 1 2 0 0 16. C 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 2 17. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 18. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 19. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 27. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 28. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 29. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 30. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32. H 1 0 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 27 28 29 30 31 32 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 5. C 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12. C 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 13. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. N 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. C 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 17. C 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 18. C 0 2 0 0 0 0 0 1 0 0 0 0 0 0 0 19. C 2 0 1 0 0 0 1 0 0 0 0 0 0 0 0 20. C 0 1 0 2 0 1 0 0 0 0 0 0 0 0 0 21. C 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 25. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 5.66 2 5.65 ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21) 3 5.65 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 4 5.64 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21) 5 2.65 ( C 13- O 14), O 14- N 15, C 13, ( N 15) 6 2.65 ( C 13- O 14), O 14- N 15, ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 13, ( N 15) 7 2.64 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 13- O 14), O 14- N 15, C 13, ( N 15) 8 2.64 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 13- O 14), O 14- N 15, ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 13, ( N 15) 9 1.91 ( C 5- C 6), C 6- C 11, ( C 11- C 12), C 12- C 13, ( C 13- O 14), O 14- N 15, C 5, ( N 15) 10 1.91 ( C 5- C 6), C 6- C 11, ( C 11- C 12), C 12- C 13, ( C 13- O 14), O 14- N 15, ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 5, ( N 15) 11 1.84 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 11, ( C 7- C 8), ( C 11- C 12), C 12- C 13, ( C 13- O 14), O 14- N 15, C 7, ( N 15) 12 1.84 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 11, ( C 7- C 8), ( C 11- C 12), C 12- C 13, ( C 13- O 14), O 14- N 15, ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 7, ( N 15) 13 0.90 O 2- C 3, ( C 3- C 4), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 2), C 4, O 14, ( N 15) 14 0.90 O 2- C 3, ( C 3- C 4), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( O 2), C 4, O 14, ( N 15) 15 0.84 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 2), C 8, O 14, ( N 15) 16 0.84 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( O 2), C 8, O 14, ( N 15) 17 0.61 ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12- C 13, ( C 13- O 14), C 12, O 14, ( N 15), ( N 15) 18 0.61 ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 12, O 14, ( N 15), ( N 15) 19 0.60 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12- C 13, ( C 13- O 14), C 12, O 14, ( N 15), ( N 15) 20 0.60 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 12, O 14, ( N 15), ( N 15) 21 0.55 ( C 11- C 12), C 11- N 15, ( C 13- O 14), C 13- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 12, ( N 15), C 21 22 0.54 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, ( C 13- O 14), C 13- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 12, ( N 15), C 21 23 0.52 ( C 11- C 12), C 11- N 15, ( C 13- O 14), C 13- C 16, ( C 16- C 17), C 12, ( N 15), C 17 24 0.51 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, ( C 13- O 14), C 13- C 16, ( C 16- C 17), C 12, ( N 15), C 17 25 0.49 O 2- C 3, ( C 3- C 4), ( C 11- C 12), C 11- N 15, ( O 2), C 4, C 12, ( N 15) 26 0.49 O 2- C 3, ( C 3- C 4), ( C 11- C 12), C 11- N 15, ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( O 2), C 4, C 12, ( N 15) 27 0.49 ( C 3- C 4), C 3- C 8, 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- H 10), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), H 10, O 14, ( N 15) 28 0.48 ( C 3- C 4), C 3- C 8, 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- H 10), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), H 10, O 14, ( N 15) 29 0.48 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 28), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 3, O 14, ( N 15) 30 0.48 ( C 6- C 7), ( C 6- C 11), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 6, C 7, O 14, ( N 15) 31 0.48 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 4, O 14, ( N 15) 32 0.48 O 2- C 3, ( C 3- C 4), ( C 11- C 12), C 12- C 13, ( C 13- O 14), O 14- N 15, ( O 2), C 4, C 11, ( N 15) 33 0.48 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 28), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 3, O 14, ( N 15) 34 0.48 ( C 4- C 5), C 5- C 6, ( C 6- C 11), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 11, O 14, ( N 15) 35 0.47 ( C 6- C 7), ( C 6- C 11), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 6, C 7, O 14, ( N 15) 36 0.47 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 4, O 14, ( N 15) 37 0.47 O 2- C 3, ( C 3- C 4), ( C 11- C 12), C 12- C 13, ( C 13- O 14), O 14- N 15, ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( O 2), C 4, C 11, ( N 15) 38 0.47 ( C 4- C 5), C 5- C 6, ( C 6- C 11), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 11, O 14, ( N 15) 39 0.46 C 1- O 2, ( C 1- H 32), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 2), O 14, ( N 15), H 32 40 0.46 C 1- O 2, ( C 1- H 31), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 2), O 14, ( N 15), H 31 41 0.46 ( C 3- C 8), C 7- C 8, ( C 7- H 10), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 3, O 14, ( N 15) 42 0.45 C 1- O 2, ( C 1- H 31), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( O 2), O 14, ( N 15), H 31 43 0.45 C 1- O 2, ( C 1- H 32), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( O 2), O 14, ( N 15), H 32 44 0.45 ( C 3- C 8), C 7- C 8, ( C 7- H 10), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 3, O 14, ( N 15) 45 0.45 C 1- O 2, ( C 1- H 31), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 2), O 14, ( N 15), H 31 46 0.45 C 1- O 2, ( C 1- H 32), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 2), O 14, ( N 15), H 32 47 0.45 C 5- C 6, ( C 5- H 28), ( C 6- C 7), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), O 14, ( N 15), H 28 48 0.44 C 1- O 2, ( C 1- H 32), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( O 2), O 14, ( N 15), H 32 49 0.44 C 1- O 2, ( C 1- H 31), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( O 2), O 14, ( N 15), H 31 50 0.44 C 5- C 6, ( C 5- H 28), ( C 6- C 7), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, ( N 15), H 28 51 0.44 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 11, O 14, ( N 15) 52 0.44 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 11, ( C 7- C 8), ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 5, O 14, ( N 15) 53 0.44 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), ( C 16- C 17), C 16- C 21, C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( C 21- H 22), O 14, ( N 15), H 22 54 0.44 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 11, O 14, ( N 15) 55 0.44 ( C 11- C 12), C 11- N 15, ( C 13- O 14), C 13- C 16, ( C 16- C 17), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, ( N 15), C 17 56 0.44 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 11, ( C 7- C 8), ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 5, O 14, ( N 15) 57 0.44 C 3- C 4, ( C 3- C 8), ( C 4- H 29), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 8, O 14, ( N 15) 58 0.43 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, ( O 2), C 8, C 12, ( N 15) 59 0.43 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 20- C 21), ( C 20- H 23), O 14, ( N 15), C 18 60 0.43 ( O 2- C 3), C 3- C 4, ( C 4- C 5), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), O 2, O 14, ( N 15) 61 0.43 C 3- C 4, ( C 3- C 8), ( C 4- H 29), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 8, O 14, ( N 15) 62 0.43 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 18- C 19, ( C 18- H 25), ( C 19- C 20), O 14, ( N 15), C 20 63 0.43 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( O 2), C 8, C 12, ( N 15) 64 0.43 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), ( C 16- C 17), C 16- C 21, C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( C 21- H 22), O 14, ( N 15), H 22 65 0.43 C 1- O 2, ( C 1- H 30), ( O 2- C 3), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 3, O 14, ( N 15) 66 0.43 ( O 2- C 3), C 3- C 4, ( C 4- C 5), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 2, O 14, ( N 15) 67 0.43 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, ( C 13- O 14), C 13- C 16, ( C 16- C 17), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, ( N 15), C 17 68 0.42 C 1- O 2, ( C 1- H 30), ( O 2- C 3), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 3, O 14, ( N 15) 69 0.42 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 20- C 21), ( C 20- H 23), O 14, ( N 15), C 18 70 0.42 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 18- C 19, ( C 18- H 25), ( C 19- C 20), O 14, ( N 15), C 20 71 0.42 C 1- O 2, ( C 1- H 30), ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 3, O 14, ( N 15) 72 0.42 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 12- C 13, ( C 13- O 14), O 14- N 15, ( O 2), C 8, C 11, ( N 15) 73 0.42 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 19- C 20), C 20- C 21, ( C 21- H 22), O 14, ( N 15), C 19 74 0.41 C 1- O 2, ( C 1- H 30), ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 3, O 14, ( N 15) 75 0.41 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 12- C 13, ( C 13- O 14), O 14- N 15, ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( O 2), C 8, C 11, ( N 15) 76 0.41 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 19- C 20), C 20- C 21, ( C 21- H 22), O 14, ( N 15), C 19 77 0.40 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 21), C 20- C 21, ( C 20- H 23), O 14, ( N 15), H 23 78 0.39 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 16- C 17, ( C 16- C 21), ( C 17- H 26), O 14, ( N 15), H 26 79 0.39 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 21), C 20- C 21, ( C 20- H 23), O 14, ( N 15), H 23 80 0.38 ( C 6- C 7), C 7- C 8, ( C 8- H 9), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), H 9, O 14, ( N 15) 81 0.38 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 13- C 16), ( C 16- C 17), C 16- C 21, C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( C 20- C 21), C 13, O 14, ( N 15) 82 0.38 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 16- C 17, ( C 16- C 21), ( C 17- H 26), O 14, ( N 15), H 26 83 0.38 ( C 6- C 7), C 7- C 8, ( C 8- H 9), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), H 9, O 14, ( N 15) 84 0.38 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, C 17- C 18, ( C 17- H 26), ( C 18- C 19), ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, ( N 15), C 19 85 0.37 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 1, O 14, ( N 15) 86 0.37 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 13- C 16), ( C 16- C 17), C 16- C 21, C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( C 20- C 21), C 13, O 14, ( N 15) 87 0.37 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 1, O 14, ( N 15) 88 0.37 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, C 17- C 18, ( C 17- H 26), ( C 18- C 19), ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, ( N 15), C 19 89 0.36 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 29), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), O 14, ( N 15), H 29 90 0.36 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 17- C 18), C 18- C 19, ( C 19- H 24), O 14, ( N 15), H 24 91 0.36 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 29), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, ( N 15), H 29 92 0.36 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 19- H 24), ( C 20- C 21), ( C 20- C 21), O 14, ( N 15), H 24 93 0.35 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 13- C 16), C 16- C 17, ( C 17- C 18), C 13, O 14, ( N 15) 94 0.35 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 17- C 18), C 18- C 19, ( C 19- H 24), O 14, ( N 15), H 24 95 0.35 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 19- H 24), ( C 20- C 21), ( C 20- C 21), O 14, ( N 15), H 24 96 0.34 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 13- C 16), C 16- C 17, ( C 17- C 18), C 13, O 14, ( N 15) 97 0.34 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 13- C 16), C 16- C 17, ( C 17- C 18), O 14, ( N 15), C 18 98 0.34 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 13- C 16), ( C 16- C 21), O 14, ( N 15), C 16, C 21 99 0.33 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 13- C 16), ( C 16- C 17), C 16- C 21, C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( C 20- C 21), O 14, ( N 15), C 20 100 0.33 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 13- C 16), C 16- C 17, ( C 17- C 18), O 14, ( N 15), C 18 101 0.33 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 13- C 16), ( C 16- C 21), O 14, ( N 15), C 16, C 21 102 0.32 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 13- C 16), ( C 16- C 17), C 16- C 21, C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( C 20- C 21), O 14, ( N 15), C 20 103 0.32 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 18- C 19, ( C 18- H 25), ( C 19- C 20), O 14, ( N 15), H 25 104 0.32 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 8, O 14, ( N 15) 105 0.31 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 18- C 19, ( C 18- H 25), ( C 19- C 20), O 14, ( N 15), H 25 106 0.31 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 8, O 14, ( N 15) 107 0.29 ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 11- N 15, ( O 14- N 15), C 12, O 14, ( N 15) 108 0.29 ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 11- N 15, ( O 14- N 15), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 12, O 14, ( N 15) 109 0.28 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 11- N 15, ( O 14- N 15), C 12, O 14, ( N 15) 110 0.28 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 11- N 15, ( O 14- N 15), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 12, O 14, ( N 15) 111 0.28 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 5, C 6, O 14, ( N 15) 112 0.27 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 5, C 6, O 14, ( N 15) 113 0.27 ( C 11- C 12), C 11- N 15, ( C 13- O 14), C 13- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, ( N 15), C 21 114 0.26 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, ( C 13- O 14), C 13- C 16, ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, ( N 15), C 21 115 0.26 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), ( C 16- C 17), C 16- C 21, C 17- C 18, C 17- C 18, ( C 18- C 19), ( C 18- H 25), C 19- C 20, ( C 20- C 21), O 14, ( N 15), H 25 116 0.25 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 13- C 16), ( C 16- C 17), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 13, O 14, ( N 15), C 16 117 0.25 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), ( C 16- C 17), C 16- C 21, C 17- C 18, C 17- C 18, ( C 18- C 19), ( C 18- H 25), C 19- C 20, ( C 20- C 21), O 14, ( N 15), H 25 118 0.25 ( C 11- C 12), C 11- N 15, ( C 13- O 14), C 13- C 16, ( C 16- C 17), O 14, ( N 15), C 17 119 0.24 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 13- C 16), ( C 16- C 17), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 13, O 14, ( N 15), C 16 120 0.24 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 20- C 21), ( C 20- H 23), O 14, ( N 15), H 23 121 0.24 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, ( C 13- O 14), C 13- C 16, ( C 16- C 17), O 14, ( N 15), C 17 122 0.23 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 20- C 21), ( C 20- H 23), O 14, ( N 15), H 23 123 0.20 ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12, C 12, ( N 15), ( N 15) 124 0.20 ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 11- N 15, ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 12, C 12, ( N 15), ( N 15) 125 0.20 ( C 6- C 11), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 14- N 15), O 14, O 14, ( N 15) 126 0.20 ( C 6- C 11), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 14- N 15), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, O 14, ( N 15) 127 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12, C 12, ( N 15), ( N 15) 128 0.19 ( C 11- C 12), C 11 129 0.19 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 8, O 14, ( N 15) 130 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 11- N 15, ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 12, C 12, ( N 15), ( N 15) 131 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 14- N 15), O 14, O 14, ( N 15) 132 0.19 ( C 11- C 12), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 11 133 0.19 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 17- C 18), C 18- C 19, ( C 19- H 24), O 14, ( N 15), C 17 134 0.19 ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), O 14- N 15, C 11, C 12, ( N 15), ( N 15) 135 0.19 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 8, O 14, ( N 15) 136 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 14- N 15), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, O 14, ( N 15) 137 0.18 ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), O 14- N 15, ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 11, C 12, ( N 15), ( N 15) 138 0.18 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11 139 0.18 ( C 11- C 12), C 12- C 13, ( C 13- O 14), ( C 13- O 14), C 13- C 16, O 14- N 15, ( C 16- C 21), C 11, O 14, ( N 15) 140 0.18 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 11 141 0.18 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 17- C 18), C 18- C 19, ( C 19- H 24), O 14, ( N 15), C 17 142 0.18 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), O 14- N 15, C 11, C 12, ( N 15), ( N 15) 143 0.18 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, C 17- C 18, ( C 17- H 26), ( C 18- C 19), ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, ( N 15), H 26 144 0.18 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 16- C 17, ( C 16- C 21), ( C 17- H 26), O 14, ( N 15), C 21 145 0.17 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), O 14- N 15, ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 11, C 12, ( N 15), ( N 15) 146 0.17 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 12- C 13, ( C 13- O 14), ( C 13- O 14), C 13- C 16, O 14- N 15, ( C 16- C 21), C 11, O 14, ( N 15) 147 0.17 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), H 9, O 14, ( N 15) 148 0.17 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, C 17- C 18, ( C 17- H 26), ( C 18- C 19), ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, ( N 15), H 26 149 0.17 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), H 9, O 14, ( N 15) 150 0.17 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), C 16- C 17, ( C 16- C 21), ( C 17- H 26), O 14, ( N 15), C 21 151 0.16 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), O 2, O 14, ( N 15) 152 0.16 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 19- H 24), ( C 20- C 21), ( C 20- C 21), O 14, ( N 15), C 21 153 0.16 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 2, O 14, ( N 15) 154 0.16 C 3- C 4, ( C 3- C 8), ( C 4- H 29), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), O 14, ( N 15), H 29 155 0.16 ( C 6- C 11), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 14- N 15), C 6, O 14, ( N 15) 156 0.16 C 3- C 4, ( C 3- C 8), ( C 4- H 29), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, ( N 15), H 29 157 0.15 ( C 6- C 11), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 14- N 15), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 6, O 14, ( N 15) 158 0.15 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 19- H 24), ( C 20- C 21), ( C 20- C 21), O 14, ( N 15), C 21 159 0.15 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 14- N 15), C 6, O 14, ( N 15) 160 0.15 ( C 11- C 12), C 11- N 15, C 12- C 13, C 12- C 13, ( C 12- H 27), ( C 13- O 14), ( C 13- O 14), O 14, O 14, ( N 15) 161 0.14 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 11- N 15, C 12- C 13, ( C 13- O 14), ( O 14- N 15), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 6, O 14, ( N 15) 162 0.14 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), ( C 16- C 17), C 16- C 21, C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( C 21- H 22), O 14, ( N 15), C 17 163 0.14 ( C 11- C 12), C 11- N 15, C 12- C 13, C 12- C 13, ( C 12- H 27), ( C 13- O 14), ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, O 14, ( N 15) 164 0.14 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, C 12- C 13, ( C 12- H 27), ( C 13- O 14), ( C 13- O 14), O 14, O 14, ( N 15) 165 0.14 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 19- C 20), C 20- C 21, ( C 21- H 22), O 14, ( N 15), H 22 166 0.14 ( C 11- C 12), C 11- N 15, ( C 13- O 14), ( C 13- C 16), C 12, C 13, O 14, ( N 15) 167 0.13 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 16- C 17), ( C 16- C 17), C 16- C 21, C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), ( C 21- H 22), O 14, ( N 15), C 17 168 0.13 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, C 12- C 13, ( C 12- H 27), ( C 13- O 14), ( C 13- O 14), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), O 14, O 14, ( N 15) 169 0.13 ( C 11- C 12), C 11- N 15, ( C 13- O 14), ( C 13- C 16), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 12, C 13, O 14, ( N 15) 170 0.13 ( C 11- C 12), C 11- N 15, ( C 13- O 14), ( C 13- C 16), C 13, O 14, ( N 15), C 16 171 0.13 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 19- C 20), C 20- C 21, ( C 21- H 22), O 14, ( N 15), H 22 172 0.13 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, ( C 13- O 14), ( C 13- C 16), C 12, C 13, O 14, ( N 15) 173 0.12 ( C 11- C 12), C 11- N 15, ( C 13- O 14), ( C 13- C 16), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 13, O 14, ( N 15), C 16 174 0.12 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, ( C 13- O 14), ( C 13- C 16), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 12, C 13, O 14, ( N 15) 175 0.12 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, ( C 13- O 14), ( C 13- C 16), C 13, O 14, ( N 15), C 16 176 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 11- N 15, ( C 13- O 14), ( C 13- C 16), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 13, O 14, ( N 15), C 16 177 0.10 ( C 11- C 12), C 11- N 15, C 12- C 13, ( C 13- O 14), ( C 13- C 16), ( C 16- C 21), C 13, O 14, ( N 15), C 16 178 0.10 ( C 11- C 12), C 11- N 15, ( C 13- O 14), C 13- C 16, ( C 16- C 17), ( C 16- C 17), C 16- C 21, C 17- C 18, ( C 18- C 19), C 19- C 20, ( C 20- C 21), C 12, O 14, ( N 15) others 4.18 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0074 1.0480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0480 1.8996 1.0524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6400 --- 0.6486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4080 --- 0.4038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0524 0.0401 1.4647 0.0000 0.0000 0.0000 1.4414 0.0000 c 0.0000 0.6486 --- 1.4059 0.0000 0.0000 0.0000 1.3900 0.0000 i 0.0000 0.4038 --- 0.0588 0.0000 0.0000 0.0000 0.0514 0.0000 4. C t 0.0000 0.0000 1.4647 0.0509 1.4890 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4059 --- 1.4230 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0588 --- 0.0660 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4890 0.0534 1.4595 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4230 --- 1.3873 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0660 --- 0.0722 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4595 0.0225 1.4525 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3873 --- 1.3943 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0722 --- 0.0582 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4525 0.0477 1.5080 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3943 --- 1.4720 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0582 --- 0.0361 0.0000 8. C t 0.0000 0.0000 1.4414 0.0000 0.0000 0.0000 1.5080 0.0532 0.9771 c 0.0000 0.0000 1.3900 0.0000 0.0000 0.0000 1.4720 --- 0.7322 i 0.0000 0.0000 0.0514 0.0000 0.0000 0.0000 0.0361 --- 0.2449 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9771 0.0110 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7322 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2449 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9770 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7460 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2310 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0265 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.0107 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 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 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. 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. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. N 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 16. 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 17. 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 18. 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 19. 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 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. 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 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 0.0000 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 27. 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 28. H t 0.0000 0.0000 0.0000 0.0000 0.9766 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7222 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2544 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0000 0.0000 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7418 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2385 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.9826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H t 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. H t 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2137 0.0000 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 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 2. 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 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 1.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2310 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 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 9. 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 10. H t 0.0124 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. C t 0.0000 0.0671 1.2722 0.0000 0.0000 1.6097 0.0000 0.0000 0.0000 c 0.0000 --- 1.2253 0.0000 0.0000 1.2927 0.0000 0.0000 0.0000 i 0.0000 --- 0.0470 0.0000 0.0000 0.3170 0.0000 0.0000 0.0000 12. C t 0.0000 1.2722 0.1251 1.5610 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2253 --- 1.4980 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0470 --- 0.0630 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 1.5610 0.1371 1.2797 0.0000 0.9923 0.0000 0.0000 c 0.0000 0.0000 1.4980 --- 0.7368 0.0000 0.9803 0.0000 0.0000 i 0.0000 0.0000 0.0630 --- 0.5429 0.0000 0.0120 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 1.2797 1.4980 1.1902 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7368 --- 0.8271 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.5429 --- 0.3632 0.0000 0.0000 0.0000 15. N t 0.0000 1.6097 0.0000 0.0000 1.1902 1.2001 0.0000 0.0000 0.0000 c 0.0000 1.2927 0.0000 0.0000 0.8271 --- 0.0000 0.0000 0.0000 i 0.0000 0.3170 0.0000 0.0000 0.3632 --- 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.9923 0.0000 0.0000 0.0184 1.4771 0.0000 c 0.0000 0.0000 0.0000 0.9803 0.0000 0.0000 --- 1.4138 0.0000 i 0.0000 0.0000 0.0000 0.0120 0.0000 0.0000 --- 0.0633 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4771 0.0309 1.4896 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4138 --- 1.4669 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0633 --- 0.0227 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4896 0.0157 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4669 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 --- 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5033 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4796 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0237 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. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4771 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4233 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0539 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 0.0000 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 0.9796 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7402 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2393 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9780 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7255 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2526 0.0000 27. H t 0.0000 0.0000 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. 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 29. 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 30. 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 31. 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 32. 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 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. 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 2. 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 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 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 9. 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 10. 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 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9888 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7408 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2480 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. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. N 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 16. C t 0.0000 0.0000 1.4771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9780 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7255 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2526 0.0000 18. C t 1.5033 0.0000 0.0000 0.0000 0.0000 0.0000 0.9796 0.0000 0.0000 c 1.4796 0.0000 0.0000 0.0000 0.0000 0.0000 0.7402 0.0000 0.0000 i 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.2393 0.0000 0.0000 19. C t 0.0157 1.4959 0.0000 0.0000 0.0000 0.9789 0.0000 0.0000 0.0000 c --- 1.4708 0.0000 0.0000 0.0000 0.7414 0.0000 0.0000 0.0000 i --- 0.0251 0.0000 0.0000 0.0000 0.2375 0.0000 0.0000 0.0000 20. C t 1.4959 0.0155 1.4963 0.0000 0.9784 0.0000 0.0000 0.0000 0.0000 c 1.4708 --- 1.4732 0.0000 0.7403 0.0000 0.0000 0.0000 0.0000 i 0.0251 --- 0.0231 0.0000 0.2381 0.0000 0.0000 0.0000 0.0000 21. C t 0.0000 1.4963 0.0294 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4732 --- 0.7437 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0231 --- 0.2332 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.9769 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7437 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2332 --- 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.9784 0.0000 0.0000 0.0126 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7403 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2381 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 24. H t 0.9789 0.0000 0.0000 0.0000 0.0000 0.0142 0.0000 0.0000 0.0000 c 0.7414 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.2375 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 0.0115 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 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 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 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 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 --- 28. 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 29. 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 30. 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 31. 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 32. 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 28 29 30 31 32 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.9826 0.9791 0.9791 c 0.0000 0.0000 0.7537 0.7655 0.7655 i 0.0000 0.0000 0.2289 0.2137 0.2137 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9803 0.0000 0.0000 0.0000 c 0.0000 0.7418 0.0000 0.0000 0.0000 i 0.0000 0.2385 0.0000 0.0000 0.0000 5. C t 0.9766 0.0000 0.0000 0.0000 0.0000 c 0.7222 0.0000 0.0000 0.0000 0.0000 i 0.2544 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 15. N t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 21. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 28. H t 0.0114 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0104 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 30. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 31. H t 0.0000 0.0000 0.0000 0.0209 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 32. H t 0.0000 0.0000 0.0000 0.0000 0.0209 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9888 2.9246 1.0642 7.9925 2. O 2.1004 1.2886 0.8118 8.0000 3. C 3.9585 3.4445 0.5140 7.9972 4. C 3.9340 3.5707 0.3633 7.9698 5. C 3.9251 3.5325 0.3926 7.9570 6. C 3.9386 3.7923 0.1462 7.9221 7. C 3.9375 3.6122 0.3253 7.9704 8. C 3.9266 3.5942 0.3324 7.9595 9. H 0.9771 0.7322 0.2449 1.9762 10. H 0.9770 0.7460 0.2310 1.9787 11. C 3.9084 3.5287 0.3797 7.9510 12. C 3.8220 3.4641 0.3579 7.8943 13. C 3.8330 3.2151 0.6179 7.9402 14. O 2.4699 1.5638 0.9061 7.9358 15. N 2.7999 2.1198 0.6801 8.0000 16. C 3.9465 3.8174 0.1291 7.9298 17. C 3.9447 3.6062 0.3385 7.9513 18. C 3.9725 3.6868 0.2857 7.9765 19. C 3.9782 3.6918 0.2863 7.9878 20. C 3.9706 3.6844 0.2863 7.9722 21. C 3.9503 3.6402 0.3101 7.9594 22. H 0.9769 0.7437 0.2332 1.9778 23. H 0.9784 0.7403 0.2381 1.9820 24. H 0.9789 0.7414 0.2375 1.9863 25. H 0.9796 0.7402 0.2393 1.9822 26. H 0.9780 0.7255 0.2526 1.9784 27. H 0.9888 0.7408 0.2480 1.9873 28. H 0.9766 0.7222 0.2544 1.9759 29. H 0.9803 0.7418 0.2385 1.9813 30. H 0.9826 0.7537 0.2289 1.9651 31. H 0.9791 0.7655 0.2137 2.0000 32. H 0.9791 0.7655 0.2137 2.0000 $NRTSTR STR ! Wgt=5.66%; rhoNL=4.17014; D(0)=0.11581 LONE 2 2 14 1 15 2 END BOND S 1 2 S 1 30 S 1 31 S 1 32 S 2 3 D 3 4 S 3 8 S 4 5 S 4 29 D 5 6 S 5 28 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 15 S 12 13 S 12 27 D 13 14 S 13 16 S 14 15 D 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=5.65%; rhoNL=4.18136; D(0)=0.11597 LONE 2 2 14 1 15 2 END BOND S 1 2 S 1 30 S 1 31 S 1 32 S 2 3 D 3 4 S 3 8 S 4 5 S 4 29 D 5 6 S 5 28 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 15 S 12 13 S 12 27 D 13 14 S 13 16 S 14 15 S 16 17 D 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 21 S 20 23 S 21 22 END END STR ! Wgt=5.65%; rhoNL=4.22012; D(0)=0.11650 LONE 2 2 14 1 15 2 END BOND S 1 2 S 1 30 S 1 31 S 1 32 S 2 3 S 3 4 D 3 8 D 4 5 S 4 29 S 5 6 S 5 28 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 15 S 12 13 S 12 27 D 13 14 S 13 16 S 14 15 D 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=5.64%; rhoNL=4.23134; D(0)=0.11666 LONE 2 2 14 1 15 2 END BOND S 1 2 S 1 30 S 1 31 S 1 32 S 2 3 S 3 4 D 3 8 D 4 5 S 4 29 S 5 6 S 5 28 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 15 S 12 13 S 12 27 D 13 14 S 13 16 S 14 15 S 16 17 D 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.65%; rhoNL=4.48594; D(0)=0.12011 LONE 2 2 13 1 14 1 15 1 END BOND S 1 2 S 1 30 S 1 31 S 1 32 S 2 3 D 3 4 S 3 8 S 4 5 S 4 29 D 5 6 S 5 28 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 15 S 12 13 S 12 27 S 13 14 S 13 16 D 14 15 D 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.65%; rhoNL=4.49716; D(0)=0.12026 LONE 2 2 13 1 14 1 15 1 END BOND S 1 2 S 1 30 S 1 31 S 1 32 S 2 3 D 3 4 S 3 8 S 4 5 S 4 29 D 5 6 S 5 28 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 11 15 S 12 13 S 12 27 S 13 14 S 13 16 D 14 15 S 16 17 D 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.64%; rhoNL=4.53592; D(0)=0.12078 LONE 2 2 13 1 14 1 15 1 END BOND S 1 2 S 1 30 S 1 31 S 1 32 S 2 3 S 3 4 D 3 8 D 4 5 S 4 29 S 5 6 S 5 28 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 15 S 12 13 S 12 27 S 13 14 S 13 16 D 14 15 D 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.64%; rhoNL=4.54714; D(0)=0.12093 LONE 2 2 13 1 14 1 15 1 END BOND S 1 2 S 1 30 S 1 31 S 1 32 S 2 3 S 3 4 D 3 8 D 4 5 S 4 29 S 5 6 S 5 28 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 15 S 12 13 S 12 27 S 13 14 S 13 16 D 14 15 S 16 17 D 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 21 S 20 23 S 21 22 END END STR ! Wgt=1.91%; rhoNL=4.58376; D(0)=0.12142 LONE 2 2 5 1 14 1 15 1 END BOND S 1 2 S 1 30 S 1 31 S 1 32 S 2 3 D 3 4 S 3 8 S 4 5 S 4 29 S 5 6 S 5 28 S 6 7 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 15 D 12 13 S 12 27 S 13 14 S 13 16 D 14 15 D 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=1.91%; rhoNL=4.59498; D(0)=0.12157 LONE 2 2 5 1 14 1 15 1 END BOND S 1 2 S 1 30 S 1 31 S 1 32 S 2 3 D 3 4 S 3 8 S 4 5 S 4 29 S 5 6 S 5 28 S 6 7 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 15 D 12 13 S 12 27 S 13 14 S 13 16 D 14 15 S 16 17 D 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 21 S 20 23 S 21 22 END END STR ! Wgt=1.84%; rhoNL=4.60150; D(0)=0.12165 LONE 2 2 7 1 14 1 15 1 END BOND S 1 2 S 1 30 S 1 31 S 1 32 S 2 3 S 3 4 D 3 8 D 4 5 S 4 29 S 5 6 S 5 28 S 6 7 D 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 15 D 12 13 S 12 27 S 13 14 S 13 16 D 14 15 D 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=1.84%; rhoNL=4.61272; D(0)=0.12180 LONE 2 2 7 1 14 1 15 1 END BOND S 1 2 S 1 30 S 1 31 S 1 32 S 2 3 S 3 4 D 3 8 D 4 5 S 4 29 S 5 6 S 5 28 S 6 7 D 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 15 D 12 13 S 12 27 S 13 14 S 13 16 D 14 15 S 16 17 D 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 21 S 20 23 S 21 22 END END $END NBO analysis completed in 626.72 CPU seconds (631 wall seconds) Maximum scratch memory used by NBO was 71175529 words (543.03 MB) Maximum scratch memory used by G16NBO was 155939 words (1.19 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556550/Gau-2749.EUF" Read unf file /scratch/webmo-13362/556550/Gau-2749.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C16H13O2N 3,5-diarylisoxazole Cs NAtoms= 32 NBasis= 311 NBsUse= 311 ICharg= 0 Multip= 1 NE= 132 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= 32 LenBuf= 4000 NRI=1 N= 32 Recovered energy= -822.683470626 dipole= -0.472181101328 -0.477053418539 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C16H13N1O2\BESSELMAN\30-Dec-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C16H13O2N 3,5-diarylisoxazole Cs\\0,1\C\O,1,1.419728213\C,2,1.3629 27689,1,118.3540688\C,3,1.401645177,2,124.7665738,1,0.,0\C,4,1.3929942 02,3,119.7754995,2,180.,0\C,5,1.401797604,4,121.3769103,3,0.,0\C,6,1.4 05399238,5,118.0829256,4,0.,0\C,7,1.38738098,6,121.1375782,5,0.,0\H,8, 1.085368817,7,121.2423596,6,180.,0\H,7,1.086088617,6,120.0830601,5,180 .,0\C,6,1.471664049,5,120.6961025,4,180.,0\C,11,1.427564548,6,128.5550 072,5,180.,0\C,12,1.367257054,11,104.6531806,6,180.,0\O,13,1.354773718 ,12,108.8653133,11,0.,0\N,11,1.32273086,12,110.9123876,13,0.,0\C,13,1. 461886961,12,133.7379951,11,180.,0\C,16,1.405154966,13,120.6243761,12, 180.,0\C,17,1.39293771,16,120.2819797,13,180.,0\C,18,1.396305216,17,12 0.3697455,16,0.,0\C,19,1.397134396,18,119.6708017,17,0.,0\C,20,1.39195 5012,19,120.2181432,18,0.,0\H,21,1.086151338,20,119.6830927,19,180.,0\ H,20,1.08653487,19,120.1460335,18,180.,0\H,19,1.08649044,18,120.197656 4,17,180.,0\H,18,1.08653607,17,119.5376921,16,180.,0\H,17,1.084685606, 16,119.376787,21,180.,0\H,12,1.078673578,11,127.8772298,15,180.,0\H,5, 1.085081691,4,119.6316195,3,180.,0\H,4,1.08393011,3,121.0028128,8,180. ,0\H,1,1.091432006,2,105.8604799,3,180.,0\H,1,1.097841941,2,111.546860 9,3,-61.20558704,0\H,1,1.097841941,2,111.5468609,3,61.20558704,0\\Vers ion=ES64L-G16RevC.01\State=1-A'\HF=-822.6834706\RMSD=6.384e-09\Dipole= -0.5718848,0.,0.3514012\Quadrupole=-0.4594129,-11.8169225,12.2763354,0 .,10.958992,0.\PG=CS [SG(C16H11N1O2),X(H2)]\\@ The archive entry for this job was punched. HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 2 hours 1 minutes 51.4 seconds. Elapsed time: 0 days 0 hours 11 minutes 2.5 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 15:43:04 2020.