Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556301/Gau-29741.inp" -scrdir="/scratch/webmo-13362/556301/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29742. 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 24-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; --------------------------------------------- C15H24Br(+1) cholesterol bromonium from above --------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 1 D7 0 C 10 B10 5 A9 6 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 C 11 B13 10 A12 5 D11 0 H 14 B14 11 A13 10 D12 0 H 14 B15 11 A14 10 D13 0 C 14 B16 11 A15 10 D14 0 C 9 B17 10 A16 5 D15 0 H 18 B18 9 A17 10 D16 0 H 18 B19 9 A18 10 D17 0 H 17 B20 18 A19 9 D18 0 H 17 B21 18 A20 9 D19 0 H 10 B22 5 A21 6 D20 0 H 9 B23 10 A22 5 D21 0 H 8 B24 9 A23 10 D22 0 H 8 B25 9 A24 10 D23 0 H 7 B26 6 A25 1 D24 0 Br 6 B27 1 A26 2 D25 0 C 5 B28 6 A27 1 D26 0 H 29 B29 5 A28 6 D27 0 H 29 B30 5 A29 6 D28 0 H 29 B31 5 A30 6 D29 0 H 4 B32 3 A31 2 D30 0 H 4 B33 3 A32 2 D31 0 H 3 B34 2 A33 1 D32 0 H 3 B35 2 A34 1 D33 0 H 2 B36 1 A35 6 D34 0 H 2 B37 1 A36 6 D35 0 H 1 B38 2 A37 3 D36 0 H 1 B39 2 A38 3 D37 0 Variables: B1 1.55581 B2 1.52698 B3 1.52646 B4 1.59597 B5 1.50265 B6 1.47581 B7 1.5024 B8 1.53239 B9 1.58413 B10 1.5446 B11 1.09675 B12 1.09759 B13 1.53651 B14 1.09559 B15 1.09928 B16 1.5331 B17 1.54133 B18 1.10029 B19 1.09721 B20 1.09916 B21 1.09549 B22 1.10075 B23 1.09904 B24 1.10239 B25 1.0956 B26 1.09003 B27 2.35705 B28 1.5561 B29 1.09182 B30 1.09301 B31 1.09111 B32 1.0971 B33 1.09505 B34 1.09642 B35 1.09613 B36 1.09736 B37 1.09441 B38 1.09436 B39 1.09373 A1 109.62438 A2 109.64487 A3 116.0641 A4 110.40364 A5 118.06488 A6 120.5157 A7 113.04289 A8 114.62035 A9 113.31463 A10 110.39419 A11 109.77397 A12 111.55256 A13 109.35813 A14 109.51271 A15 111.28495 A16 111.02271 A17 108.92128 A18 109.1922 A19 109.53873 A20 109.78884 A21 105.31206 A22 109.37991 A23 110.00581 A24 112.04193 A25 115.21725 A26 102.08181 A27 109.12959 A28 112.15664 A29 110.53913 A30 109.84629 A31 108.55502 A32 111.77746 A33 110.44244 A34 110.03096 A35 109.968 A36 107.50264 A37 107.49821 A38 111.28089 D1 57.21917 D2 -58.05047 D3 -54.86439 D4 -115.47163 D5 162.63106 D6 33.25247 D7 -165.47723 D8 -157.09881 D9 -50.85761 D10 66.57075 D11 -172.78023 D12 -178.59859 D13 65.03839 D14 -56.2854 D15 175.00066 D16 -66.05784 D17 177.98146 D18 65.82643 D19 -177.53317 D20 87.24269 D21 -66.10915 D22 63.92467 D23 -178.26351 D24 14.43343 D25 -177.37551 D26 66.50861 D27 -48.43699 D28 72.12634 D29 -168.0405 D30 63.83357 D31 -178.98552 D32 -65.97998 D33 176.75631 D34 66.67776 D35 -177.21244 D36 64.68489 D37 -177.92529 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.555812 3 6 0 1.438282 0.000000 2.068651 4 6 0 2.183067 1.208666 1.507855 5 6 0 2.242088 1.319705 -0.083150 6 6 0 0.810536 1.151754 -0.523870 7 6 0 0.111213 2.200894 -1.290859 8 6 0 0.751010 3.543096 -1.506158 9 6 0 2.276339 3.467221 -1.631989 10 6 0 2.869538 2.738263 -0.404816 11 6 0 4.412381 2.722214 -0.476702 12 1 0 4.831620 2.242651 0.416116 13 1 0 4.737761 2.125769 -1.338727 14 6 0 4.985912 4.141207 -0.612279 15 1 0 6.077686 4.086197 -0.685196 16 1 0 4.762169 4.716154 0.297550 17 6 0 4.402913 4.862843 -1.832835 18 6 0 2.871044 4.881931 -1.775563 19 1 0 2.547141 5.493616 -0.920250 20 1 0 2.457659 5.357529 -2.673781 21 1 0 4.730145 4.355360 -2.751279 22 1 0 4.784705 5.888035 -1.890427 23 1 0 2.608757 3.373327 0.455611 24 1 0 2.521375 2.904806 -2.543879 25 1 0 0.474689 4.154678 -0.631586 26 1 0 0.290425 4.027437 -2.374263 27 1 0 -0.975840 2.187565 -1.211536 28 35 0 0.528380 0.934198 -2.853838 29 6 0 3.088464 0.137615 -0.637902 30 1 0 2.618505 -0.829598 -0.448952 31 1 0 3.228568 0.239579 -1.717089 32 1 0 4.068812 0.127170 -0.159013 33 1 0 1.710995 2.120148 1.895124 34 1 0 3.226161 1.233223 1.840260 35 1 0 1.939433 -0.938402 1.803358 36 1 0 1.446615 0.058270 3.163201 37 1 0 -0.539546 0.879007 1.930555 38 1 0 -0.558468 -0.881771 1.884957 39 1 0 0.446291 -0.943492 -0.329048 40 1 0 -1.018486 0.036896 -0.396960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555812 0.000000 3 C 2.519519 1.526977 0.000000 4 C 2.915524 2.495787 1.526457 0.000000 5 C 2.602978 3.074862 2.649146 1.595967 0.000000 6 C 1.502646 2.511690 2.905472 2.452547 1.507243 7 C 2.553942 3.599978 4.229818 3.620759 2.603014 8 C 3.922507 4.742701 5.079876 4.072423 3.031787 9 C 4.457211 5.231197 5.139913 3.868901 2.647999 10 C 3.987005 4.424523 3.957856 2.543467 1.584131 11 C 5.206419 5.568722 4.768075 3.346511 2.613826 12 H 5.342957 5.447288 4.390341 3.045629 2.794060 13 H 5.362598 5.945050 5.197660 3.933264 2.907678 14 C 6.510284 6.834438 6.076402 4.577194 3.971073 15 H 7.355594 7.658811 6.767920 5.315799 4.767363 16 H 6.708867 6.819354 6.035489 4.518747 4.246364 17 C 6.811180 7.383483 6.903468 5.425950 4.503819 18 C 5.935383 6.570709 6.376837 4.974638 3.993657 19 H 6.124916 6.542066 6.351607 4.938526 4.267941 20 H 6.472427 7.254837 7.227234 5.896994 4.802276 21 H 6.993781 7.739152 7.282668 5.876182 4.746002 22 H 7.818956 8.333002 7.844858 6.341399 5.531798 23 H 4.288651 4.404020 3.918066 2.444215 2.154547 24 H 4.611567 5.621628 5.557556 4.405439 2.940363 25 H 4.229134 4.719257 5.047885 4.021784 3.385491 26 H 4.684199 5.634722 6.105515 5.157364 4.048456 27 H 2.684311 3.660044 4.623100 4.281591 3.518735 28 Br 3.048984 4.538384 5.092303 4.673082 3.280568 29 C 3.156654 3.790769 3.172927 2.563429 1.556097 30 H 2.783228 3.400571 2.901635 2.858885 2.212466 31 H 3.664620 4.603578 4.194562 3.525970 2.193073 32 H 4.073903 4.417242 3.449398 2.739365 2.182846 33 H 3.318738 2.745480 2.144647 1.097099 2.199167 34 H 3.913504 3.465525 2.183921 1.095054 2.162264 35 H 2.809644 2.168704 1.096418 2.180959 2.957966 36 H 3.478783 2.163281 1.096131 2.146145 3.572505 37 H 2.188791 1.097358 2.168762 2.774882 3.462183 38 H 2.154639 1.094414 2.190497 3.468162 4.069774 39 H 1.094361 2.154542 2.761012 3.319998 2.899554 40 H 1.093734 2.202725 3.480850 3.905292 3.517872 6 7 8 9 10 6 C 0.000000 7 C 1.475812 0.000000 8 C 2.585914 1.502398 0.000000 9 C 2.955992 2.531347 1.532390 0.000000 10 C 2.602052 2.946556 2.519697 1.545710 0.000000 11 C 3.929612 4.408477 3.890921 2.540158 1.544600 12 H 4.271152 5.019735 4.694430 3.496251 2.183878 13 H 4.127443 4.627405 4.234505 2.818527 2.176601 14 C 5.135991 5.290366 4.369343 2.972517 2.547613 15 H 6.031571 6.286492 5.416864 3.966080 3.491095 16 H 5.384708 5.520956 4.551793 3.385603 2.826202 17 C 5.328296 5.079212 3.896774 2.551552 2.984010 18 C 4.441469 3.878088 2.521826 1.541329 2.544457 19 H 4.693046 4.112555 2.715493 2.164760 2.821627 20 H 5.002366 4.169247 2.751029 2.165980 3.489756 21 H 5.530622 5.301800 4.247778 2.839501 3.403344 22 H 6.331971 5.982977 4.681570 3.495573 3.974414 23 H 3.021319 3.265345 2.707136 2.115985 1.100749 24 H 3.174996 2.806142 2.149064 1.099044 2.173602 25 H 3.023565 2.093807 1.102389 2.172405 2.791587 26 H 3.458905 2.131230 1.095596 2.192867 3.491778 27 H 2.176449 1.090025 2.215012 3.520080 3.967493 28 Br 2.357052 2.054617 2.944853 3.311266 3.838409 29 C 2.496084 3.680692 4.220766 3.568477 2.620234 30 H 2.683304 4.022338 4.870901 4.469822 3.576954 31 H 2.846526 3.707604 4.134732 3.366252 2.845063 32 H 3.435004 4.609120 4.948855 4.066763 2.883832 33 H 2.756835 3.565993 3.809865 3.817688 2.648398 34 H 3.380975 4.521415 4.760295 4.236676 2.726297 35 H 3.325530 4.771975 5.696409 5.596841 4.388507 36 H 3.898050 5.119842 5.867776 5.941652 4.683782 37 H 2.814483 3.542370 4.535847 5.226833 4.531297 38 H 3.436837 4.476283 5.726591 6.270468 5.486250 39 H 2.135576 3.305226 4.648432 4.949860 4.408309 40 H 2.145772 2.599647 4.081039 4.914092 4.734362 11 12 13 14 15 11 C 0.000000 12 H 1.096752 0.000000 13 H 1.097590 1.761233 0.000000 14 C 1.536510 2.164698 2.156687 0.000000 15 H 2.162674 2.482786 2.462881 1.095588 0.000000 16 H 2.167399 2.477317 3.064000 1.099279 1.758755 17 C 2.534064 3.479508 2.801401 1.533103 2.173734 18 C 2.954173 3.951343 3.357363 2.524791 3.479173 19 H 3.369944 4.192074 4.039348 2.805612 3.807995 20 H 3.948794 4.988548 4.174387 3.481565 4.321498 21 H 2.818127 3.808704 2.639401 2.164855 2.481333 22 H 3.487071 4.314066 3.802792 2.173834 2.524084 23 H 2.132186 2.494215 3.051017 2.716780 3.720630 24 H 2.807572 3.812774 2.640389 3.366557 4.183029 25 H 4.193013 4.871998 4.773918 4.511284 5.603671 26 H 4.721744 5.620865 4.946461 5.016486 6.028996 27 H 5.464316 6.031490 5.715350 6.302247 7.323528 28 Br 4.892161 5.560803 4.629718 5.931196 6.740394 29 C 2.908417 2.929287 2.676582 4.430543 4.952674 30 H 3.979212 3.883933 3.743947 5.508194 6.015545 31 H 3.017191 3.336560 2.445103 4.419453 4.896810 32 H 2.636895 2.321187 2.415287 4.142344 4.470608 33 H 3.644932 3.455542 4.429348 4.593129 5.439796 34 H 2.998754 2.371630 3.631463 4.191425 4.759052 35 H 4.971343 4.517553 5.205043 6.396778 6.968833 36 H 5.398264 4.876090 5.947566 6.591756 7.244389 37 H 5.806365 5.744778 6.331870 6.902075 7.804869 38 H 6.578410 6.400981 6.891115 7.887119 8.678994 39 H 5.402691 5.471552 5.371827 6.822210 7.558916 40 H 6.059010 6.304775 6.195538 7.276299 8.175303 16 17 18 19 20 16 H 0.000000 17 C 2.165438 0.000000 18 C 2.810984 1.533057 0.000000 19 H 2.644585 2.162076 1.100288 0.000000 20 H 3.814569 2.176216 1.097213 1.761079 0.000000 21 H 3.070269 1.099163 2.164614 3.068192 2.484863 22 H 2.482147 1.095491 2.165072 2.470527 2.512016 23 H 2.542705 3.267206 2.706071 2.528322 3.708501 24 H 4.046709 2.807076 2.149791 3.055941 2.456987 25 H 4.422785 4.168385 2.753198 2.484178 3.090240 26 H 5.254465 4.231265 2.783559 3.058856 2.560421 27 H 6.449484 6.039379 4.730354 4.840063 4.896503 28 Br 6.493028 5.611480 4.715438 5.348126 4.829120 29 C 4.963807 5.048111 4.883654 5.390686 5.638281 30 H 5.992322 6.123980 5.869007 6.341155 6.576950 31 H 5.142997 4.771483 4.656466 5.357630 5.263361 32 H 4.663472 5.033876 5.162909 5.629716 6.022999 33 H 4.312905 5.354108 4.737837 4.472779 5.649162 34 H 4.107321 5.296274 5.149112 5.121760 6.162553 35 H 6.496869 7.276337 6.895858 7.011291 7.742873 36 H 6.395368 7.535515 7.048978 6.886850 7.948252 37 H 6.745264 7.379834 6.433571 6.240941 7.088040 38 H 7.884529 8.452093 7.640761 7.626241 8.295057 39 H 7.144999 7.185385 6.473592 6.797018 7.017566 40 H 7.469523 7.398856 6.364225 6.539367 6.751047 21 22 23 24 25 21 H 0.000000 22 H 1.758731 0.000000 23 H 3.968478 4.069693 0.000000 24 H 2.650620 3.801226 3.037119 0.000000 25 H 4.758390 4.813049 2.519276 3.067242 0.000000 26 H 4.467750 4.888198 3.716276 2.503240 1.757005 27 H 6.295110 6.880280 4.127317 3.810523 2.511953 28 Br 5.419382 6.601892 4.607578 2.819823 3.913155 29 C 4.995083 6.124817 3.449017 3.407592 4.792562 30 H 6.053390 7.203948 4.299175 4.282981 5.428840 31 H 4.501548 5.861456 3.863310 2.878738 4.908173 32 H 5.003478 6.057876 3.612071 3.974595 5.418658 33 H 5.974989 6.162391 2.109178 4.580082 3.471603 34 H 5.752559 6.165578 2.622687 4.744638 4.713334 35 H 7.520419 8.266793 4.566774 5.831584 5.832143 36 H 8.014214 8.406435 4.435224 6.467506 5.667945 37 H 7.859659 8.248510 4.278891 5.787371 4.280567 38 H 8.768789 9.414526 5.493651 6.590766 5.724178 39 H 7.231628 8.241935 4.891510 4.901107 5.107218 40 H 7.565627 8.375160 5.001554 5.036347 4.386428 26 27 28 29 30 26 H 0.000000 27 H 2.518033 0.000000 28 Br 3.139227 2.555536 0.000000 29 C 5.096537 4.588018 3.478354 0.000000 30 H 5.719928 4.754379 3.641851 1.091817 0.000000 31 H 4.838639 4.661252 3.010932 1.093009 1.767339 32 H 5.864778 5.549914 4.521950 1.091112 1.761494 33 H 4.887068 4.107914 5.035642 3.499153 3.875469 34 H 5.847084 5.280250 5.422361 2.713043 3.140855 35 H 6.695618 5.230686 5.214132 2.904795 2.354968 36 H 6.910468 5.435118 6.149403 4.141297 3.899908 37 H 5.397492 3.431532 4.902441 4.506561 4.307513 38 H 6.554533 4.379874 5.189910 4.550174 3.942462 39 H 5.377484 3.550318 3.147542 2.871456 2.178500 40 H 4.641917 2.300159 3.038782 4.115244 3.739147 31 32 33 34 35 31 H 0.000000 32 H 1.773766 0.000000 33 H 4.345991 3.708199 0.000000 34 H 3.693516 2.435263 1.756523 0.000000 35 H 3.929765 3.085547 3.068441 2.524478 0.000000 36 H 5.198601 4.232939 2.435006 2.509476 1.756530 37 H 5.283262 5.115517 2.570335 3.783408 3.076442 38 H 5.345447 5.158245 3.763254 4.335737 2.499875 39 H 3.326767 3.781254 3.991529 4.143871 2.603201 40 H 4.452110 5.093660 4.128396 4.945036 3.813383 36 37 38 39 40 36 H 0.000000 37 H 2.477470 0.000000 38 H 2.556940 1.761470 0.000000 39 H 3.768286 3.065809 2.432112 0.000000 40 H 4.330349 2.521084 2.502541 1.763901 0.000000 Stoichiometry C15H24Br(1+) Framework group C1[X(C15H24Br)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721957 0.416119 -0.284082 2 6 0 -2.980062 1.817029 -0.909690 3 6 0 -2.115271 2.860250 -0.205782 4 6 0 -0.645210 2.462284 -0.308803 5 6 0 -0.260969 1.035714 0.294826 6 6 0 -1.256277 0.087123 -0.322684 7 6 0 -0.822553 -1.054686 -1.151041 8 6 0 0.618649 -1.205440 -1.547790 9 6 0 1.591314 -0.689927 -0.481775 10 6 0 1.245644 0.771931 -0.117491 11 6 0 2.264739 1.333491 0.898326 12 1 0 2.042293 2.383909 1.121945 13 1 0 2.185832 0.784611 1.845537 14 6 0 3.705190 1.215402 0.376773 15 1 0 4.398029 1.599942 1.133355 16 1 0 3.827545 1.851867 -0.511121 17 6 0 4.051137 -0.235198 0.021127 18 6 0 3.043939 -0.805969 -0.983879 19 1 0 3.136095 -0.264982 -1.937542 20 1 0 3.268243 -1.858246 -1.198999 21 1 0 4.047964 -0.848417 0.933329 22 1 0 5.063625 -0.297340 -0.392523 23 1 0 1.395760 1.339286 -1.048738 24 1 0 1.492541 -1.321652 0.412129 25 1 0 0.738959 -0.627859 -2.479019 26 1 0 0.813189 -2.251087 -1.810672 27 1 0 -1.563385 -1.420574 -1.861990 28 35 0 -1.215409 -2.089994 0.579639 29 6 0 -0.475668 1.068177 1.835699 30 1 0 -1.525715 1.203647 2.102372 31 1 0 -0.129434 0.136703 2.290834 32 1 0 0.084677 1.897380 2.270396 33 1 0 -0.353706 2.473785 -1.366404 34 1 0 0.006509 3.179333 0.201340 35 1 0 -2.427521 2.974658 0.838987 36 1 0 -2.248678 3.839833 -0.679198 37 1 0 -2.754824 1.795188 -1.983462 38 1 0 -4.049247 2.029233 -0.811938 39 1 0 -3.063588 0.451760 0.754977 40 1 0 -3.301710 -0.358979 -0.793360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323375 0.3698564 0.2642963 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 29 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 **** 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 **** 33 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 **** 34 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 **** 35 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 **** 36 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 **** 37 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 **** 38 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 **** 39 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 **** 40 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 303 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 599 primitive gaussians, 303 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1643.4505344720 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 303 RedAO= T EigKep= 7.23D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3157.51052730 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0069 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.09784 -62.05866 -56.57872 -56.57498 -56.57407 Alpha occ. eigenvalues -- -10.45367 -10.43279 -10.37234 -10.35779 -10.34539 Alpha occ. eigenvalues -- -10.33707 -10.33614 -10.32705 -10.32371 -10.32186 Alpha occ. eigenvalues -- -10.32033 -10.29895 -10.29560 -10.28420 -10.28250 Alpha occ. eigenvalues -- -8.76793 -6.72189 -6.70972 -6.70656 -2.83741 Alpha occ. eigenvalues -- -2.83476 -2.83222 -2.82253 -2.82239 -1.05892 Alpha occ. eigenvalues -- -0.98226 -0.96823 -0.92333 -0.90890 -0.89875 Alpha occ. eigenvalues -- -0.85730 -0.85118 -0.83170 -0.78607 -0.76977 Alpha occ. eigenvalues -- -0.75383 -0.71956 -0.70617 -0.67643 -0.66539 Alpha occ. eigenvalues -- -0.65118 -0.62586 -0.60571 -0.60494 -0.59377 Alpha occ. eigenvalues -- -0.58347 -0.56872 -0.56255 -0.56040 -0.54877 Alpha occ. eigenvalues -- -0.54182 -0.54137 -0.52630 -0.51780 -0.50610 Alpha occ. eigenvalues -- -0.49884 -0.49837 -0.48845 -0.48346 -0.47245 Alpha occ. eigenvalues -- -0.46979 -0.46657 -0.46050 -0.45850 -0.45013 Alpha occ. eigenvalues -- -0.44597 -0.42929 -0.41607 -0.41180 Alpha virt. eigenvalues -- -0.26381 -0.18528 -0.06659 -0.04562 -0.03866 Alpha virt. eigenvalues -- -0.03127 -0.02559 -0.01294 -0.00333 -0.00084 Alpha virt. eigenvalues -- 0.00597 0.01360 0.01631 0.02015 0.02240 Alpha virt. eigenvalues -- 0.03245 0.03824 0.04181 0.05023 0.05271 Alpha virt. eigenvalues -- 0.05889 0.05968 0.06577 0.06754 0.07435 Alpha virt. eigenvalues -- 0.07693 0.08723 0.08960 0.09285 0.09995 Alpha virt. eigenvalues -- 0.10444 0.11423 0.11693 0.12209 0.13372 Alpha virt. eigenvalues -- 0.14532 0.15127 0.15672 0.16153 0.17488 Alpha virt. eigenvalues -- 0.18118 0.18899 0.20289 0.21858 0.26621 Alpha virt. eigenvalues -- 0.26776 0.27644 0.29394 0.32108 0.33131 Alpha virt. eigenvalues -- 0.34729 0.36071 0.37405 0.37904 0.38309 Alpha virt. eigenvalues -- 0.39197 0.40850 0.42759 0.43691 0.44639 Alpha virt. eigenvalues -- 0.44850 0.46769 0.46992 0.47433 0.49054 Alpha virt. eigenvalues -- 0.50653 0.51762 0.52254 0.52444 0.54456 Alpha virt. eigenvalues -- 0.54732 0.55984 0.56245 0.57726 0.59245 Alpha virt. eigenvalues -- 0.59687 0.62300 0.63859 0.63953 0.65129 Alpha virt. eigenvalues -- 0.65677 0.67676 0.68765 0.69374 0.69918 Alpha virt. eigenvalues -- 0.70630 0.71287 0.72021 0.72928 0.73088 Alpha virt. eigenvalues -- 0.74448 0.75789 0.76206 0.76884 0.77845 Alpha virt. eigenvalues -- 0.77982 0.78808 0.79354 0.80653 0.81053 Alpha virt. eigenvalues -- 0.81361 0.82347 0.83081 0.83565 0.83982 Alpha virt. eigenvalues -- 0.84459 0.84851 0.86238 0.87151 0.87388 Alpha virt. eigenvalues -- 0.87761 0.90158 0.91896 0.93919 0.97687 Alpha virt. eigenvalues -- 1.00566 1.02245 1.02992 1.04736 1.06082 Alpha virt. eigenvalues -- 1.07307 1.10312 1.12562 1.12605 1.19177 Alpha virt. eigenvalues -- 1.22687 1.23499 1.28102 1.29085 1.32029 Alpha virt. eigenvalues -- 1.36762 1.37413 1.39523 1.42747 1.43694 Alpha virt. eigenvalues -- 1.46999 1.50358 1.50552 1.51549 1.54860 Alpha virt. eigenvalues -- 1.55229 1.58019 1.59309 1.60664 1.64415 Alpha virt. eigenvalues -- 1.65978 1.66622 1.67678 1.68741 1.69551 Alpha virt. eigenvalues -- 1.71706 1.73156 1.73809 1.75714 1.76384 Alpha virt. eigenvalues -- 1.77625 1.79890 1.81463 1.82345 1.83005 Alpha virt. eigenvalues -- 1.84160 1.86596 1.87181 1.88147 1.89818 Alpha virt. eigenvalues -- 1.90352 1.91035 1.92049 1.94318 1.94681 Alpha virt. eigenvalues -- 1.95975 1.98857 2.00372 2.02654 2.03923 Alpha virt. eigenvalues -- 2.06062 2.08013 2.08972 2.12039 2.13566 Alpha virt. eigenvalues -- 2.14797 2.16922 2.18555 2.21265 2.22532 Alpha virt. eigenvalues -- 2.23569 2.24606 2.25669 2.26454 2.27869 Alpha virt. eigenvalues -- 2.29691 2.30906 2.31570 2.33721 2.36888 Alpha virt. eigenvalues -- 2.38561 2.42153 2.46065 2.47286 2.48901 Alpha virt. eigenvalues -- 2.50378 2.53797 2.56340 2.57045 2.61149 Alpha virt. eigenvalues -- 2.63139 2.64394 2.65975 2.70711 2.75150 Alpha virt. eigenvalues -- 2.78793 2.82869 3.95924 4.03420 4.05706 Alpha virt. eigenvalues -- 4.10578 4.13178 4.18119 4.23080 4.26071 Alpha virt. eigenvalues -- 4.35012 4.42037 4.43941 4.46209 4.47701 Alpha virt. eigenvalues -- 4.53328 4.66358 8.52873 74.55524 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.09784 -62.05866 -56.57872 -56.57498 -56.57407 1 1 C 1S -0.00000 -0.00002 -0.00020 0.00006 -0.00006 2 2S -0.00010 -0.00083 -0.00084 0.00023 -0.00030 3 2PX -0.00001 -0.00009 -0.00015 0.00018 -0.00005 4 2PY 0.00004 0.00037 0.00038 -0.00038 0.00024 5 2PZ -0.00004 -0.00032 -0.00024 0.00006 -0.00013 6 3S 0.00011 0.00100 0.00625 0.00109 0.00150 7 3PX 0.00059 0.00508 0.00425 -0.00070 0.00213 8 3PY -0.00089 -0.00771 -0.00388 0.00492 -0.00305 9 3PZ 0.00033 0.00281 0.00210 0.00050 0.00085 10 4XX 0.00005 0.00041 -0.00013 0.00009 0.00008 11 4YY 0.00005 0.00037 -0.00037 0.00010 -0.00014 12 4ZZ 0.00003 0.00023 -0.00035 0.00011 -0.00009 13 4XY -0.00005 -0.00042 -0.00011 0.00022 -0.00011 14 4XZ 0.00001 0.00007 0.00008 0.00007 0.00001 15 4YZ 0.00000 0.00002 0.00011 -0.00015 0.00012 16 2 C 1S -0.00002 -0.00017 -0.00007 0.00005 -0.00005 17 2S -0.00009 -0.00074 -0.00036 0.00025 -0.00028 18 2PX 0.00001 0.00006 0.00010 -0.00008 0.00006 19 2PY -0.00001 -0.00011 -0.00003 0.00009 -0.00007 20 2PZ -0.00000 -0.00000 -0.00008 0.00002 -0.00003 21 3S 0.00088 0.00760 0.00282 -0.00292 0.00272 22 3PX -0.00004 -0.00033 -0.00076 0.00068 -0.00032 23 3PY -0.00034 -0.00298 -0.00144 0.00122 -0.00079 24 3PZ 0.00022 0.00194 0.00099 -0.00149 0.00108 25 4XX -0.00003 -0.00023 -0.00003 0.00011 -0.00005 26 4YY -0.00001 -0.00007 0.00006 -0.00001 0.00002 27 4ZZ -0.00003 -0.00026 -0.00016 0.00003 -0.00007 28 4XY 0.00000 0.00001 -0.00003 0.00000 0.00002 29 4XZ 0.00000 0.00001 -0.00001 -0.00001 0.00001 30 4YZ -0.00001 -0.00012 -0.00009 0.00013 -0.00006 31 3 C 1S -0.00000 -0.00001 -0.00002 0.00002 0.00002 32 2S -0.00001 -0.00006 -0.00008 0.00011 0.00009 33 2PX -0.00000 -0.00001 -0.00008 0.00002 -0.00000 34 2PY 0.00000 0.00003 0.00005 -0.00006 -0.00001 35 2PZ 0.00001 0.00011 0.00005 -0.00004 0.00006 36 3S -0.00005 -0.00046 0.00005 -0.00003 -0.00048 37 3PX 0.00006 0.00050 0.00033 -0.00036 0.00047 38 3PY 0.00005 0.00047 -0.00003 0.00023 0.00040 39 3PZ -0.00008 -0.00069 -0.00061 0.00053 -0.00041 40 4XX -0.00001 -0.00004 -0.00006 0.00005 0.00001 41 4YY 0.00000 0.00004 0.00001 -0.00001 0.00001 42 4ZZ -0.00000 -0.00003 -0.00005 0.00001 0.00004 43 4XY -0.00001 -0.00008 -0.00004 0.00003 -0.00002 44 4XZ 0.00001 0.00005 0.00003 -0.00001 0.00001 45 4YZ -0.00001 -0.00008 0.00000 0.00002 -0.00001 46 4 C 1S -0.00000 -0.00003 -0.00004 0.00002 0.00002 47 2S -0.00002 -0.00022 -0.00034 0.00016 0.00008 48 2PX -0.00001 -0.00010 0.00003 0.00005 0.00001 49 2PY -0.00002 -0.00017 -0.00016 0.00015 -0.00001 50 2PZ 0.00001 0.00005 0.00001 -0.00004 -0.00005 51 3S 0.00032 0.00278 0.00240 -0.00198 -0.00046 52 3PX 0.00006 0.00047 0.00010 -0.00042 0.00035 53 3PY -0.00015 -0.00131 -0.00124 0.00077 -0.00011 54 3PZ 0.00013 0.00111 0.00074 -0.00123 -0.00015 55 4XX -0.00001 -0.00006 -0.00002 0.00008 0.00003 56 4YY 0.00002 0.00014 0.00018 -0.00009 0.00003 57 4ZZ -0.00000 -0.00003 -0.00006 -0.00005 -0.00000 58 4XY 0.00001 0.00004 0.00000 -0.00003 -0.00003 59 4XZ -0.00001 -0.00011 -0.00005 0.00003 -0.00001 60 4YZ -0.00002 -0.00015 -0.00010 0.00014 0.00007 61 5 C 1S -0.00000 -0.00003 -0.00010 0.00002 0.00012 62 2S -0.00000 -0.00001 -0.00010 -0.00001 0.00052 63 2PX -0.00000 -0.00004 0.00018 0.00022 0.00005 64 2PY 0.00007 0.00063 0.00072 -0.00037 -0.00019 65 2PZ -0.00001 -0.00012 -0.00013 0.00009 -0.00005 66 3S -0.00057 -0.00487 -0.00030 0.00079 -0.00444 67 3PX 0.00070 0.00603 0.00267 -0.00583 -0.00198 68 3PY -0.00021 -0.00186 -0.00241 0.00310 0.00200 69 3PZ 0.00011 0.00099 0.00211 0.00038 0.00200 70 4XX -0.00000 -0.00000 -0.00003 0.00006 0.00002 71 4YY -0.00001 -0.00013 -0.00058 0.00007 0.00021 72 4ZZ -0.00003 -0.00027 -0.00031 0.00012 0.00024 73 4XY -0.00002 -0.00014 -0.00014 0.00006 0.00002 74 4XZ -0.00001 -0.00005 -0.00012 0.00005 -0.00005 75 4YZ -0.00000 -0.00002 0.00001 -0.00016 -0.00012 76 6 C 1S 0.00001 0.00008 0.00012 -0.00024 0.00008 77 2S 0.00019 0.00159 -0.00042 -0.00077 0.00037 78 2PX -0.00005 -0.00039 -0.00016 -0.00012 -0.00011 79 2PY -0.00005 -0.00042 -0.00122 0.00069 -0.00007 80 2PZ 0.00001 0.00008 0.00013 -0.00017 0.00010 81 3S 0.00017 0.00139 0.00466 0.00872 -0.00294 82 3PX 0.00095 0.00817 0.00848 0.00246 0.00265 83 3PY 0.00040 0.00346 -0.00246 -0.00848 0.00190 84 3PZ 0.00016 0.00140 -0.00156 -0.00419 -0.00036 85 4XX -0.00003 -0.00022 0.00045 -0.00032 0.00003 86 4YY -0.00012 -0.00102 0.00123 -0.00042 0.00010 87 4ZZ -0.00001 -0.00008 0.00036 -0.00062 0.00017 88 4XY 0.00000 0.00001 -0.00009 -0.00021 0.00024 89 4XZ 0.00002 0.00021 0.00007 -0.00013 0.00003 90 4YZ 0.00007 0.00057 -0.00020 0.00043 0.00002 91 7 C 1S 0.00001 0.00012 0.00074 0.00033 -0.00007 92 2S 0.00016 0.00142 0.00355 0.00170 -0.00035 93 2PX 0.00005 0.00042 0.00021 0.00021 -0.00028 94 2PY 0.00016 0.00138 0.00003 -0.00030 0.00009 95 2PZ -0.00012 -0.00099 0.00121 0.00001 -0.00030 96 3S 0.00022 0.00189 -0.01521 -0.01536 0.00223 97 3PX -0.00075 -0.00646 -0.00690 -0.00135 0.00132 98 3PY -0.00042 -0.00361 -0.00482 -0.00387 0.00010 99 3PZ 0.00016 0.00132 -0.00700 -0.00494 0.00154 100 4XX -0.00004 -0.00034 0.00142 0.00027 0.00014 101 4YY -0.00009 -0.00075 0.00089 0.00039 -0.00015 102 4ZZ -0.00012 -0.00104 0.00039 0.00012 -0.00017 103 4XY -0.00003 -0.00024 0.00005 0.00015 -0.00004 104 4XZ 0.00003 0.00029 0.00051 0.00024 -0.00012 105 4YZ 0.00011 0.00092 0.00026 -0.00013 0.00009 106 8 C 1S -0.00001 -0.00009 -0.00041 -0.00017 0.00013 107 2S -0.00012 -0.00101 -0.00178 -0.00091 0.00053 108 2PX -0.00003 -0.00025 -0.00015 -0.00010 0.00006 109 2PY -0.00001 -0.00004 0.00005 0.00013 -0.00005 110 2PZ -0.00004 -0.00036 -0.00056 -0.00014 0.00031 111 3S 0.00030 0.00266 0.01329 0.00662 -0.00181 112 3PX -0.00036 -0.00308 -0.00147 -0.00118 0.00094 113 3PY -0.00009 -0.00077 0.00062 0.00081 0.00107 114 3PZ 0.00042 0.00370 0.00662 0.00387 -0.00164 115 4XX 0.00005 0.00038 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0.000127 14 C -0.000031 0.000007 0.000000 -0.000001 0.000369 -0.000007 15 H 0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000000 16 H -0.000007 0.000000 -0.000000 -0.000000 0.000009 0.000000 17 C 0.000062 -0.000013 0.000001 0.000003 -0.000037 0.000000 18 C -0.004359 -0.002277 -0.000076 0.000130 -0.000053 0.000002 19 H 0.004982 -0.000285 0.000000 -0.000010 -0.000000 0.000000 20 H -0.000267 0.004120 -0.000001 0.000018 0.000002 -0.000000 21 H 0.000006 -0.000003 -0.000000 -0.000012 -0.000005 0.000000 22 H -0.000002 -0.000003 -0.000000 0.000000 0.000000 -0.000000 23 H 0.005351 0.000030 -0.000030 -0.000033 0.004602 -0.000120 24 H 0.005220 -0.002906 0.000014 0.009332 0.000835 -0.000029 25 H 0.535465 -0.025644 -0.001211 0.004271 0.000002 0.000000 26 H -0.025644 0.514327 -0.002544 -0.004465 0.000011 -0.000000 27 H -0.001211 -0.002544 0.483978 -0.025492 -0.000112 -0.000003 28 Br 0.004271 -0.004465 -0.025492 34.790069 -0.009048 -0.000117 29 C 0.000002 0.000011 -0.000112 -0.009048 5.161045 0.367645 30 H 0.000000 -0.000000 -0.000003 -0.000117 0.367645 0.542489 31 H 0.000000 0.000003 -0.000002 0.005966 0.372727 -0.028000 32 H -0.000000 0.000000 0.000003 0.000373 0.371434 -0.025622 33 H 0.000203 0.000001 -0.000017 -0.000045 0.005137 -0.000039 34 H -0.000002 -0.000000 0.000005 -0.000023 -0.009170 -0.000124 35 H 0.000000 0.000000 0.000001 -0.000026 0.002614 0.002356 36 H 0.000000 0.000000 -0.000001 0.000004 0.000071 -0.000039 37 H 0.000021 0.000001 0.000192 -0.000077 0.000054 -0.000002 38 H -0.000000 -0.000000 -0.000025 -0.000046 -0.000039 -0.000001 39 H -0.000002 0.000003 0.000164 -0.006956 0.001167 0.004434 40 H -0.000001 -0.000008 0.004985 0.000779 0.000046 -0.000025 31 32 33 34 35 36 1 C -0.000111 0.000050 -0.000535 0.000365 -0.003678 0.004335 2 C -0.000011 0.000050 -0.004135 0.004422 -0.038808 -0.029719 3 C 0.000004 -0.000152 -0.040559 -0.026694 0.379759 0.373207 4 C 0.004457 -0.005256 0.370422 0.370456 -0.037772 -0.026952 5 C -0.029265 -0.026113 -0.037950 -0.030609 -0.004562 0.003597 6 C -0.006490 0.005156 -0.005922 0.005267 -0.001672 0.000683 7 C 0.000079 -0.000163 0.000318 -0.000144 -0.000036 0.000009 8 C -0.000007 -0.000017 0.000048 -0.000007 -0.000000 -0.000001 9 C 0.000949 0.000069 0.000168 0.000150 0.000001 0.000001 10 C -0.003751 -0.006889 -0.006778 -0.003246 0.000017 -0.000088 11 C -0.001046 0.003637 0.000024 0.001526 0.000002 0.000001 12 H 0.000201 0.002584 0.000084 0.004603 0.000003 0.000003 13 H 0.001189 -0.000715 -0.000012 -0.000048 -0.000002 0.000000 14 C -0.000037 0.000048 -0.000003 -0.000160 0.000000 -0.000000 15 H 0.000001 0.000000 0.000000 0.000003 0.000000 0.000000 16 H -0.000001 -0.000004 -0.000014 0.000002 -0.000000 0.000000 17 C 0.000007 0.000007 0.000001 0.000003 -0.000000 0.000000 18 C -0.000044 0.000001 -0.000023 0.000001 -0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000007 -0.000000 -0.000000 0.000000 20 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000002 -0.000001 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H -0.000038 0.000054 0.007549 -0.000829 -0.000002 -0.000020 24 H 0.000663 -0.000020 0.000001 -0.000005 -0.000000 -0.000000 25 H 0.000000 -0.000000 0.000203 -0.000002 0.000000 0.000000 26 H 0.000003 0.000000 0.000001 -0.000000 0.000000 0.000000 27 H -0.000002 0.000003 -0.000017 0.000005 0.000001 -0.000001 28 Br 0.005966 0.000373 -0.000045 -0.000023 -0.000026 0.000004 29 C 0.372727 0.371434 0.005137 -0.009170 0.002614 0.000071 30 H -0.028000 -0.025622 -0.000039 -0.000124 0.002356 -0.000039 31 H 0.522364 -0.024011 -0.000144 0.000064 -0.000061 0.000001 32 H -0.024011 0.506564 0.000100 0.004641 0.000352 -0.000041 33 H -0.000144 0.000100 0.571388 -0.030183 0.005114 -0.004085 34 H 0.000064 0.004641 -0.030183 0.522795 -0.003057 -0.001741 35 H -0.000061 0.000352 0.005114 -0.003057 0.554874 -0.029291 36 H 0.000001 -0.000041 -0.004085 -0.001741 -0.029291 0.525704 37 H 0.000001 0.000002 0.005267 -0.000056 0.004974 -0.003862 38 H 0.000000 -0.000000 -0.000039 -0.000138 -0.003372 -0.001546 39 H 0.000265 -0.000073 0.000102 -0.000066 0.003347 0.000092 40 H -0.000013 0.000002 -0.000034 0.000011 0.000009 -0.000122 37 38 39 40 1 C -0.039567 -0.029267 0.370677 0.374621 2 C 0.376784 0.377811 -0.031088 -0.025394 3 C -0.038555 -0.026652 -0.004214 0.004116 4 C -0.003575 0.004412 0.000081 0.000001 5 C -0.000886 0.000310 -0.003885 0.003511 6 C -0.004013 0.004232 -0.032437 -0.039812 7 C 0.000877 -0.000103 0.003425 -0.004618 8 C -0.000091 0.000003 -0.000139 0.000368 9 C 0.000001 -0.000000 0.000003 0.000001 10 C -0.000047 0.000004 -0.000026 -0.000092 11 C 0.000001 0.000000 0.000002 0.000001 12 H 0.000000 -0.000000 0.000000 0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 14 C -0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 C -0.000000 0.000000 -0.000000 -0.000000 19 H -0.000000 0.000000 -0.000000 0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 23 H -0.000010 -0.000000 -0.000006 0.000004 24 H 0.000000 0.000000 -0.000000 0.000001 25 H 0.000021 -0.000000 -0.000002 -0.000001 26 H 0.000001 -0.000000 0.000003 -0.000008 27 H 0.000192 -0.000025 0.000164 0.004985 28 Br -0.000077 -0.000046 -0.006956 0.000779 29 C 0.000054 -0.000039 0.001167 0.000046 30 H -0.000002 -0.000001 0.004434 -0.000025 31 H 0.000001 0.000000 0.000265 -0.000013 32 H 0.000002 -0.000000 -0.000073 0.000002 33 H 0.005267 -0.000039 0.000102 -0.000034 34 H -0.000056 -0.000138 -0.000066 0.000011 35 H 0.004974 -0.003372 0.003347 0.000009 36 H -0.003862 -0.001546 0.000092 -0.000122 37 H 0.563928 -0.029792 0.004777 -0.003146 38 H -0.029792 0.514421 -0.005558 -0.002144 39 H 0.004777 -0.005558 0.507239 -0.028050 40 H -0.003146 -0.002144 -0.028050 0.521888 Mulliken charges: 1 1 C -0.329130 2 C -0.285519 3 C -0.282589 4 C -0.300188 5 C 0.009876 6 C 0.176419 7 C -0.180191 8 C -0.287052 9 C -0.127278 10 C -0.107078 11 C -0.288385 12 H 0.150511 13 H 0.151705 14 C -0.272146 15 H 0.164155 16 H 0.145423 17 C -0.269704 18 C -0.271840 19 H 0.142639 20 H 0.156575 21 H 0.145647 22 H 0.165498 23 H 0.140735 24 H 0.155021 25 H 0.192838 26 H 0.202392 27 H 0.242568 28 Br 0.090267 29 C -0.469070 30 H 0.170392 31 H 0.184090 32 H 0.193948 33 H 0.164597 34 H 0.191988 35 H 0.168920 36 H 0.189800 37 H 0.166799 38 H 0.197531 39 H 0.216722 40 H 0.193114 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080706 2 C 0.078811 3 C 0.076132 4 C 0.056397 5 C 0.009876 6 C 0.176419 7 C 0.062377 8 C 0.108178 9 C 0.027743 10 C 0.033657 11 C 0.013831 14 C 0.037432 17 C 0.041440 18 C 0.027374 28 Br 0.090267 29 C 0.079360 Electronic spatial extent (au): = 4429.4150 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0234 Y= 1.0131 Z= -1.7600 Tot= 3.6421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.7828 YY= -93.1459 ZZ= -99.5349 XY= -3.1344 XZ= 1.8374 YZ= 1.7121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0384 YY= -0.3247 ZZ= -6.7137 XY= -3.1344 XZ= 1.8374 YZ= 1.7121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.9829 YYY= -54.1903 ZZZ= 13.4195 XYY= -28.8965 XXY= -6.8811 XXZ= -0.0231 XZZ= -18.5450 YZZ= -25.7211 YYZ= 5.2764 XYZ= 5.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2884.2449 YYYY= -1598.5437 ZZZZ= -644.1744 XXXY= 35.3572 XXXZ= -4.6566 YYYX= 50.2516 YYYZ= -50.5480 ZZZX= -18.5066 ZZZY= -32.8550 XXYY= -761.4990 XXZZ= -613.5635 YYZZ= -369.8902 XXYZ= -10.6801 YYXZ= -2.8168 ZZXY= 30.6143 N-N= 1.643450534472D+03 E-N=-1.075120044163D+04 KE= 3.135859135369D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.097839 583.680686 2 O -62.058658 119.514544 3 O -56.578720 117.112599 4 O -56.574979 117.136975 5 O -56.574075 117.139013 6 O -10.453665 15.890188 7 O -10.432787 15.888929 8 O -10.372339 15.894048 9 O -10.357791 15.884226 10 O -10.345388 15.884179 11 O -10.337068 15.885878 12 O -10.336143 15.885496 13 O -10.327048 15.888898 14 O -10.323711 15.888677 15 O -10.321856 15.882488 16 O -10.320333 15.885027 17 O -10.298950 15.885750 18 O -10.295595 15.885498 19 O -10.284195 15.885201 20 O -10.282504 15.885791 21 O -8.767933 27.609649 22 O -6.721892 26.123069 23 O -6.709721 26.143465 24 O -6.706563 26.146494 25 O -2.837415 21.387591 26 O -2.834759 21.393582 27 O -2.832225 21.397437 28 O -2.822533 21.404459 29 O -2.822390 21.404336 30 O -1.058921 1.622498 31 O -0.982264 1.739869 32 O -0.968232 1.387534 33 O -0.923328 1.529633 34 O -0.908895 2.232884 35 O -0.898747 1.823661 36 O -0.857298 1.652278 37 O -0.851179 1.457533 38 O -0.831700 1.375957 39 O -0.786071 1.510570 40 O -0.769767 1.394079 41 O -0.753835 1.354927 42 O -0.719556 1.370016 43 O -0.706168 1.365959 44 O -0.676432 1.092273 45 O -0.665387 1.258690 46 O -0.651180 1.151612 47 O -0.625860 1.127061 48 O -0.605710 1.098607 49 O -0.604938 1.232978 50 O -0.593767 1.111996 51 O -0.583474 1.060211 52 O -0.568723 1.129262 53 O -0.562549 1.269750 54 O -0.560403 1.146285 55 O -0.548771 1.147075 56 O -0.541821 1.147067 57 O -0.541371 1.125038 58 O -0.526298 1.146451 59 O -0.517796 1.250179 60 O -0.506101 1.376700 61 O -0.498837 1.370254 62 O -0.498372 1.293744 63 O -0.488448 1.322566 64 O -0.483465 1.356583 65 O -0.472447 1.408428 66 O -0.469788 1.639827 67 O -0.466569 1.366100 68 O -0.460504 1.450300 69 O -0.458496 1.578902 70 O -0.450128 1.715067 71 O -0.445970 1.818900 72 O -0.429294 1.164005 73 O -0.416067 1.454444 74 O -0.411803 1.407645 75 V -0.263814 2.100144 76 V -0.185281 2.003357 77 V -0.066592 0.992284 78 V -0.045616 0.976147 79 V -0.038659 0.949886 80 V -0.031266 1.114293 81 V -0.025592 0.984703 82 V -0.012939 1.042720 83 V -0.003332 1.118577 84 V -0.000838 1.086781 85 V 0.005972 1.184809 86 V 0.013598 1.318467 87 V 0.016310 1.673247 88 V 0.020146 1.305111 89 V 0.022401 1.129562 90 V 0.032445 1.069188 91 V 0.038235 1.087262 92 V 0.041815 1.274580 93 V 0.050230 1.071507 94 V 0.052706 1.249357 95 V 0.058886 1.185434 96 V 0.059684 1.504835 97 V 0.065769 1.263456 98 V 0.067536 1.361888 99 V 0.074348 1.117703 100 V 0.076927 1.261491 101 V 0.087232 1.383564 102 V 0.089599 1.287615 103 V 0.092854 1.489224 104 V 0.099953 1.327294 105 V 0.104444 1.336638 106 V 0.114226 1.518269 107 V 0.116930 1.483227 108 V 0.122092 1.506054 109 V 0.133718 1.552252 110 V 0.145316 1.582605 111 V 0.151268 1.678238 112 V 0.156724 1.690226 113 V 0.161535 1.687190 114 V 0.174877 1.631418 115 V 0.181183 1.703864 116 V 0.188989 1.703467 117 V 0.202895 2.038600 118 V 0.218581 1.905941 119 V 0.266205 2.127043 120 V 0.267764 2.193621 121 V 0.276439 2.008096 122 V 0.293938 2.200862 123 V 0.321081 2.485189 124 V 0.331310 2.215023 125 V 0.347295 2.441333 126 V 0.360707 2.570314 127 V 0.374049 2.167268 128 V 0.379037 1.900759 129 V 0.383087 1.949228 130 V 0.391969 1.944074 131 V 0.408497 1.900325 132 V 0.427586 2.155619 133 V 0.436910 1.948696 134 V 0.446391 2.217360 135 V 0.448503 1.954927 136 V 0.467687 2.331108 137 V 0.469923 2.463519 138 V 0.474328 2.296454 139 V 0.490541 2.263494 140 V 0.506525 2.414168 141 V 0.517619 2.399022 142 V 0.522537 2.571968 143 V 0.524439 2.558542 144 V 0.544556 2.528507 145 V 0.547324 2.574803 146 V 0.559845 2.618702 147 V 0.562450 2.406587 148 V 0.577260 2.554533 149 V 0.592446 2.590407 150 V 0.596874 2.462325 151 V 0.622996 2.486483 152 V 0.638586 2.532756 153 V 0.639530 2.542981 154 V 0.651290 2.476025 155 V 0.656772 2.451075 156 V 0.676761 2.482529 157 V 0.687651 2.468548 158 V 0.693737 2.650903 159 V 0.699180 2.493151 160 V 0.706303 2.470396 161 V 0.712874 2.565339 162 V 0.720207 2.619822 163 V 0.729280 2.517964 164 V 0.730882 2.599849 165 V 0.744476 2.547584 166 V 0.757886 2.566018 167 V 0.762058 2.581054 168 V 0.768843 2.460062 169 V 0.778449 2.481000 170 V 0.779825 2.563795 171 V 0.788077 2.594527 172 V 0.793544 2.599129 173 V 0.806528 2.580509 174 V 0.810535 2.547650 175 V 0.813609 2.589034 176 V 0.823466 2.537037 177 V 0.830813 2.618218 178 V 0.835649 2.618245 179 V 0.839824 2.509141 180 V 0.844585 2.632280 181 V 0.848514 2.531450 182 V 0.862380 2.635160 183 V 0.871510 2.546128 184 V 0.873880 2.581986 185 V 0.877607 2.542579 186 V 0.901580 2.617753 187 V 0.918956 2.365305 188 V 0.939194 2.508554 189 V 0.976871 2.385081 190 V 1.005661 2.344602 191 V 1.022448 2.455711 192 V 1.029915 2.479012 193 V 1.047357 2.406426 194 V 1.060821 2.388178 195 V 1.073068 2.425478 196 V 1.103116 2.554127 197 V 1.125621 2.547034 198 V 1.126054 2.487644 199 V 1.191772 2.601384 200 V 1.226870 2.507103 201 V 1.234991 2.597724 202 V 1.281025 2.677325 203 V 1.290849 2.625271 204 V 1.320287 2.651172 205 V 1.367619 2.776923 206 V 1.374127 2.734441 207 V 1.395225 2.718610 208 V 1.427466 3.111320 209 V 1.436936 3.190785 210 V 1.469995 3.466343 211 V 1.503578 2.921226 212 V 1.505518 3.138888 213 V 1.515494 2.936926 214 V 1.548604 3.085055 215 V 1.552291 2.979104 216 V 1.580188 3.474952 217 V 1.593090 3.089908 218 V 1.606644 3.068748 219 V 1.644145 3.303702 220 V 1.659784 3.182714 221 V 1.666222 3.139214 222 V 1.676778 3.173249 223 V 1.687411 3.289165 224 V 1.695511 3.289789 225 V 1.717064 3.315364 226 V 1.731557 3.180302 227 V 1.738088 3.332077 228 V 1.757143 3.301954 229 V 1.763839 3.310527 230 V 1.776251 3.225707 231 V 1.798900 3.398910 232 V 1.814631 3.302645 233 V 1.823449 3.363935 234 V 1.830045 3.341345 235 V 1.841604 3.310691 236 V 1.865962 3.404634 237 V 1.871814 3.383503 238 V 1.881473 3.430351 239 V 1.898181 3.408629 240 V 1.903516 3.370818 241 V 1.910347 3.434961 242 V 1.920492 3.426842 243 V 1.943184 3.476633 244 V 1.946808 3.398124 245 V 1.959745 3.462059 246 V 1.988570 3.481641 247 V 2.003719 3.516805 248 V 2.026539 3.525701 249 V 2.039233 3.546628 250 V 2.060617 3.537006 251 V 2.080130 3.629542 252 V 2.089719 3.645940 253 V 2.120388 3.652585 254 V 2.135663 3.732849 255 V 2.147973 3.631135 256 V 2.169222 3.649087 257 V 2.185553 3.709775 258 V 2.212647 3.712628 259 V 2.225316 3.759622 260 V 2.235687 3.781337 261 V 2.246063 3.753546 262 V 2.256693 3.811576 263 V 2.264540 3.825146 264 V 2.278688 3.814405 265 V 2.296914 3.794637 266 V 2.309056 3.822335 267 V 2.315703 3.830626 268 V 2.337207 3.885913 269 V 2.368881 3.917433 270 V 2.385605 3.905839 271 V 2.421533 4.061821 272 V 2.460647 4.186709 273 V 2.472860 4.203916 274 V 2.489014 4.133247 275 V 2.503782 4.229778 276 V 2.537965 4.204624 277 V 2.563400 4.223596 278 V 2.570449 4.209763 279 V 2.611492 4.321175 280 V 2.631390 4.335955 281 V 2.643941 4.355146 282 V 2.659745 4.349192 283 V 2.707112 4.378447 284 V 2.751503 4.434612 285 V 2.787931 4.468032 286 V 2.828693 4.553725 287 V 3.959238 10.184887 288 V 4.034197 10.288625 289 V 4.057062 10.338486 290 V 4.105777 10.343463 291 V 4.131785 10.410511 292 V 4.181194 10.424915 293 V 4.230804 10.557549 294 V 4.260707 10.512855 295 V 4.350122 10.586818 296 V 4.420368 10.494090 297 V 4.439407 10.617831 298 V 4.462092 10.581502 299 V 4.477008 10.807138 300 V 4.533284 10.777416 301 V 4.663576 11.121941 302 V 8.528726 33.570067 303 V 74.555244 343.481958 Total kinetic energy from orbitals= 3.135859135369D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556301/Gau-29742.EIn" output file "/scratch/webmo-13362/556301/Gau-29742.EOu" message file "/scratch/webmo-13362/556301/Gau-29742.EMs" fchk file "/scratch/webmo-13362/556301/Gau-29742.EFC" mat. el file "/scratch/webmo-13362/556301/Gau-29742.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556301/Gau-29742.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 120 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 120 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 120 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 292 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 292 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 292 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 360 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 40 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 86 to matrix element file. Write BOND TYPES from file 0 offset 0 length 86 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 40 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 40 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 160 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 40 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 40 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 40 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 40 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 40 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 40 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 40 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 40 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 120 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 120 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 46056 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 46056 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 46056 length 46056 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 46056 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 91809 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 138168 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 303 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 91809 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 46056 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 46056 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 46056 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 46056 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: C15H24Br(+1) cholesterol bromonium from above NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.35775 2 C 1 s Val( 2s) 1.04175 -0.32997 3 C 1 s Ryd( 3s) 0.00088 1.38692 4 C 1 s Ryd( 4s) 0.00004 4.14155 5 C 1 px Val( 2p) 1.06035 -0.22869 6 C 1 px Ryd( 3p) 0.00244 0.49009 7 C 1 py Val( 2p) 1.14825 -0.23998 8 C 1 py Ryd( 3p) 0.00473 0.61506 9 C 1 pz Val( 2p) 1.25076 -0.26047 10 C 1 pz Ryd( 3p) 0.00373 0.67862 11 C 1 dxy Ryd( 3d) 0.00066 1.94023 12 C 1 dxz Ryd( 3d) 0.00044 1.84121 13 C 1 dyz Ryd( 3d) 0.00084 1.91067 14 C 1 dx2y2 Ryd( 3d) 0.00095 2.06627 15 C 1 dz2 Ryd( 3d) 0.00140 1.97730 16 C 2 s Cor( 1s) 1.99999 -10.33610 17 C 2 s Val( 2s) 1.05094 -0.31390 18 C 2 s Ryd( 3s) 0.00057 1.40037 19 C 2 s Ryd( 4s) 0.00004 4.10494 20 C 2 px Val( 2p) 1.22414 -0.22366 21 C 2 px Ryd( 3p) 0.00451 0.70445 22 C 2 py Val( 2p) 0.97507 -0.19050 23 C 2 py Ryd( 3p) 0.00178 0.50793 24 C 2 pz Val( 2p) 1.18666 -0.21802 25 C 2 pz Ryd( 3p) 0.00230 0.59159 26 C 2 dxy Ryd( 3d) 0.00051 1.91753 27 C 2 dxz Ryd( 3d) 0.00048 1.83685 28 C 2 dyz Ryd( 3d) 0.00049 1.93370 29 C 2 dx2y2 Ryd( 3d) 0.00115 2.03100 30 C 2 dz2 Ryd( 3d) 0.00146 2.03964 31 C 3 s Cor( 1s) 1.99999 -10.32029 32 C 3 s Val( 2s) 1.03697 -0.29463 33 C 3 s Ryd( 3s) 0.00052 1.36877 34 C 3 s Ryd( 4s) 0.00004 4.17186 35 C 3 px Val( 2p) 1.02991 -0.17916 36 C 3 px Ryd( 3p) 0.00193 0.51074 37 C 3 py Val( 2p) 1.17628 -0.20615 38 C 3 py Ryd( 3p) 0.00330 0.63706 39 C 3 pz Val( 2p) 1.22139 -0.21237 40 C 3 pz Ryd( 3p) 0.00321 0.68345 41 C 3 dxy Ryd( 3d) 0.00054 1.95941 42 C 3 dxz Ryd( 3d) 0.00053 1.87116 43 C 3 dyz Ryd( 3d) 0.00081 1.95457 44 C 3 dx2y2 Ryd( 3d) 0.00092 2.04069 45 C 3 dz2 Ryd( 3d) 0.00124 2.00982 46 C 4 s Cor( 1s) 1.99999 -10.33702 47 C 4 s Val( 2s) 1.04390 -0.31280 48 C 4 s Ryd( 3s) 0.00108 1.45646 49 C 4 s Ryd( 4s) 0.00003 4.11577 50 C 4 px Val( 2p) 1.12007 -0.20508 51 C 4 px Ryd( 3p) 0.00216 0.66771 52 C 4 py Val( 2p) 1.03595 -0.20837 53 C 4 py Ryd( 3p) 0.00300 0.60088 54 C 4 pz Val( 2p) 1.22572 -0.23110 55 C 4 pz Ryd( 3p) 0.00382 0.75303 56 C 4 dxy Ryd( 3d) 0.00085 1.96695 57 C 4 dxz Ryd( 3d) 0.00073 1.88846 58 C 4 dyz Ryd( 3d) 0.00059 1.90233 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.04987 60 C 4 dz2 Ryd( 3d) 0.00133 2.03542 61 C 5 s Cor( 1s) 1.99999 -10.37227 62 C 5 s Val( 2s) 0.92052 -0.28511 63 C 5 s Ryd( 3s) 0.00063 2.00011 64 C 5 s Ryd( 4s) 0.00002 3.99407 65 C 5 px Val( 2p) 1.06595 -0.22023 66 C 5 px Ryd( 3p) 0.00370 0.85225 67 C 5 py Val( 2p) 1.03431 -0.22855 68 C 5 py Ryd( 3p) 0.00381 0.77168 69 C 5 pz Val( 2p) 1.06817 -0.22595 70 C 5 pz Ryd( 3p) 0.00279 0.83509 71 C 5 dxy Ryd( 3d) 0.00098 2.04857 72 C 5 dxz Ryd( 3d) 0.00089 1.97535 73 C 5 dyz Ryd( 3d) 0.00069 1.97800 74 C 5 dx2y2 Ryd( 3d) 0.00053 2.09426 75 C 5 dz2 Ryd( 3d) 0.00072 2.14471 76 C 6 s Cor( 1s) 1.99999 -10.45362 77 C 6 s Val( 2s) 0.95708 -0.35056 78 C 6 s Ryd( 3s) 0.00250 1.09775 79 C 6 s Ryd( 4s) 0.00003 4.18042 80 C 6 px Val( 2p) 1.09774 -0.24735 81 C 6 px Ryd( 3p) 0.00371 0.85284 82 C 6 py Val( 2p) 0.85181 -0.27080 83 C 6 py Ryd( 3p) 0.00516 0.81207 84 C 6 pz Val( 2p) 0.81505 -0.29364 85 C 6 pz Ryd( 3p) 0.00441 0.65911 86 C 6 dxy Ryd( 3d) 0.00084 2.04591 87 C 6 dxz Ryd( 3d) 0.00071 1.84022 88 C 6 dyz Ryd( 3d) 0.00114 2.00657 89 C 6 dx2y2 Ryd( 3d) 0.00139 2.02307 90 C 6 dz2 Ryd( 3d) 0.00071 1.86317 91 C 7 s Cor( 1s) 1.99999 -10.43274 92 C 7 s Val( 2s) 1.03957 -0.38611 93 C 7 s Ryd( 3s) 0.00262 1.14832 94 C 7 s Ryd( 4s) 0.00004 4.13141 95 C 7 px Val( 2p) 1.17859 -0.27226 96 C 7 px Ryd( 3p) 0.00582 0.70068 97 C 7 py Val( 2p) 0.97777 -0.29896 98 C 7 py Ryd( 3p) 0.00308 0.48433 99 C 7 pz Val( 2p) 0.99494 -0.30625 100 C 7 pz Ryd( 3p) 0.00524 0.64513 101 C 7 dxy Ryd( 3d) 0.00079 1.83871 102 C 7 dxz Ryd( 3d) 0.00157 1.94606 103 C 7 dyz Ryd( 3d) 0.00134 1.94823 104 C 7 dx2y2 Ryd( 3d) 0.00101 2.00129 105 C 7 dz2 Ryd( 3d) 0.00148 1.74512 106 C 8 s Cor( 1s) 1.99999 -10.34534 107 C 8 s Val( 2s) 1.03057 -0.31301 108 C 8 s Ryd( 3s) 0.00103 1.36337 109 C 8 s Ryd( 4s) 0.00005 4.17347 110 C 8 px Val( 2p) 1.00536 -0.20341 111 C 8 px Ryd( 3p) 0.00254 0.58336 112 C 8 py Val( 2p) 1.26465 -0.24803 113 C 8 py Ryd( 3p) 0.00524 0.76847 114 C 8 pz Val( 2p) 1.17495 -0.23161 115 C 8 pz Ryd( 3p) 0.00281 0.52290 116 C 8 dxy Ryd( 3d) 0.00027 1.82234 117 C 8 dxz Ryd( 3d) 0.00041 1.99701 118 C 8 dyz Ryd( 3d) 0.00124 1.94895 119 C 8 dx2y2 Ryd( 3d) 0.00138 2.10845 120 C 8 dz2 Ryd( 3d) 0.00087 1.94020 121 C 9 s Cor( 1s) 1.99999 -10.32366 122 C 9 s Val( 2s) 0.96443 -0.26317 123 C 9 s Ryd( 3s) 0.00091 1.58573 124 C 9 s Ryd( 4s) 0.00004 4.19480 125 C 9 px Val( 2p) 1.05921 -0.18525 126 C 9 px Ryd( 3p) 0.00370 0.76804 127 C 9 py Val( 2p) 1.08379 -0.18633 128 C 9 py Ryd( 3p) 0.00268 0.69465 129 C 9 pz Val( 2p) 1.14056 -0.20027 130 C 9 pz Ryd( 3p) 0.00320 0.83384 131 C 9 dxy Ryd( 3d) 0.00053 1.92161 132 C 9 dxz Ryd( 3d) 0.00076 2.07110 133 C 9 dyz Ryd( 3d) 0.00120 2.04216 134 C 9 dx2y2 Ryd( 3d) 0.00082 2.16936 135 C 9 dz2 Ryd( 3d) 0.00067 1.95753 136 C 10 s Cor( 1s) 1.99999 -10.32699 137 C 10 s Val( 2s) 0.95959 -0.26623 138 C 10 s Ryd( 3s) 0.00151 1.63419 139 C 10 s Ryd( 4s) 0.00003 4.19915 140 C 10 px Val( 2p) 1.01067 -0.18030 141 C 10 px Ryd( 3p) 0.00265 0.84031 142 C 10 py Val( 2p) 1.09392 -0.19136 143 C 10 py Ryd( 3p) 0.00323 0.80944 144 C 10 pz Val( 2p) 1.17158 -0.20995 145 C 10 pz Ryd( 3p) 0.00487 0.86926 146 C 10 dxy Ryd( 3d) 0.00044 1.94218 147 C 10 dxz Ryd( 3d) 0.00056 2.04469 148 C 10 dyz Ryd( 3d) 0.00108 2.03965 149 C 10 dx2y2 Ryd( 3d) 0.00097 2.17440 150 C 10 dz2 Ryd( 3d) 0.00089 1.98940 151 C 11 s Cor( 1s) 1.99999 -10.29890 152 C 11 s Val( 2s) 1.03006 -0.26976 153 C 11 s Ryd( 3s) 0.00071 1.46907 154 C 11 s Ryd( 4s) 0.00004 4.18481 155 C 11 px Val( 2p) 1.04670 -0.16050 156 C 11 px Ryd( 3p) 0.00224 0.68409 157 C 11 py Val( 2p) 1.22670 -0.19515 158 C 11 py Ryd( 3p) 0.00433 0.81032 159 C 11 pz Val( 2p) 1.14674 -0.18047 160 C 11 pz Ryd( 3p) 0.00165 0.58594 161 C 11 dxy Ryd( 3d) 0.00051 1.88859 162 C 11 dxz Ryd( 3d) 0.00069 2.05252 163 C 11 dyz Ryd( 3d) 0.00100 1.99131 164 C 11 dx2y2 Ryd( 3d) 0.00112 2.13050 165 C 11 dz2 Ryd( 3d) 0.00083 1.97833 166 H 12 s Val( 1s) 0.75368 -0.00395 167 H 12 s Ryd( 2s) 0.00107 0.61710 168 H 13 s Val( 1s) 0.75999 -0.01024 169 H 13 s Ryd( 2s) 0.00165 0.62900 170 C 14 s Cor( 1s) 1.99999 -10.28415 171 C 14 s Val( 2s) 1.03815 -0.25889 172 C 14 s Ryd( 3s) 0.00058 1.42021 173 C 14 s Ryd( 4s) 0.00004 4.19971 174 C 14 px Val( 2p) 1.08103 -0.15135 175 C 14 px Ryd( 3p) 0.00247 0.60626 176 C 14 py Val( 2p) 1.10438 -0.15450 177 C 14 py Ryd( 3p) 0.00158 0.55490 178 C 14 pz Val( 2p) 1.22422 -0.17742 179 C 14 pz Ryd( 3p) 0.00399 0.76952 180 C 14 dxy Ryd( 3d) 0.00043 1.89255 181 C 14 dxz Ryd( 3d) 0.00091 2.01434 182 C 14 dyz Ryd( 3d) 0.00122 2.02355 183 C 14 dx2y2 Ryd( 3d) 0.00087 2.14887 184 C 14 dz2 Ryd( 3d) 0.00062 1.92326 185 H 15 s Val( 1s) 0.73876 0.02514 186 H 15 s Ryd( 2s) 0.00096 0.56287 187 H 16 s Val( 1s) 0.76343 0.00321 188 H 16 s Ryd( 2s) 0.00158 0.58775 189 C 17 s Cor( 1s) 1.99999 -10.28247 190 C 17 s Val( 2s) 1.03837 -0.25763 191 C 17 s Ryd( 3s) 0.00054 1.41798 192 C 17 s Ryd( 4s) 0.00004 4.19639 193 C 17 px Val( 2p) 1.17711 -0.16600 194 C 17 px Ryd( 3p) 0.00368 0.69664 195 C 17 py Val( 2p) 1.07473 -0.14829 196 C 17 py Ryd( 3p) 0.00162 0.56307 197 C 17 pz Val( 2p) 1.16117 -0.16458 198 C 17 pz Ryd( 3p) 0.00269 0.66580 199 C 17 dxy Ryd( 3d) 0.00037 1.89500 200 C 17 dxz Ryd( 3d) 0.00082 2.04306 201 C 17 dyz Ryd( 3d) 0.00109 2.03559 202 C 17 dx2y2 Ryd( 3d) 0.00112 2.11334 203 C 17 dz2 Ryd( 3d) 0.00067 1.92011 204 C 18 s Cor( 1s) 1.99999 -10.29555 205 C 18 s Val( 2s) 1.03295 -0.26753 206 C 18 s Ryd( 3s) 0.00074 1.43744 207 C 18 s Ryd( 4s) 0.00004 4.19859 208 C 18 px Val( 2p) 1.01208 -0.15184 209 C 18 px Ryd( 3p) 0.00198 0.58047 210 C 18 py Val( 2p) 1.23942 -0.19264 211 C 18 py Ryd( 3p) 0.00478 0.82368 212 C 18 pz Val( 2p) 1.16152 -0.17865 213 C 18 pz Ryd( 3p) 0.00194 0.60641 214 C 18 dxy Ryd( 3d) 0.00036 1.88419 215 C 18 dxz Ryd( 3d) 0.00056 2.04733 216 C 18 dyz Ryd( 3d) 0.00102 1.98018 217 C 18 dx2y2 Ryd( 3d) 0.00123 2.11872 218 C 18 dz2 Ryd( 3d) 0.00092 1.97182 219 H 19 s Val( 1s) 0.76402 -0.01144 220 H 19 s Ryd( 2s) 0.00168 0.59155 221 H 20 s Val( 1s) 0.74421 0.00646 222 H 20 s Ryd( 2s) 0.00113 0.56382 223 H 21 s Val( 1s) 0.76252 0.00508 224 H 21 s Ryd( 2s) 0.00156 0.58742 225 H 22 s Val( 1s) 0.73809 0.02711 226 H 22 s Ryd( 2s) 0.00095 0.56490 227 H 23 s Val( 1s) 0.75231 -0.03026 228 H 23 s Ryd( 2s) 0.00240 0.64282 229 H 24 s Val( 1s) 0.74548 -0.02075 230 H 24 s Ryd( 2s) 0.00221 0.59374 231 H 25 s Val( 1s) 0.72003 -0.04801 232 H 25 s Ryd( 2s) 0.00151 0.55378 233 H 26 s Val( 1s) 0.71180 -0.02321 234 H 26 s Ryd( 2s) 0.00123 0.52698 235 H 27 s Val( 1s) 0.69159 -0.03808 236 H 27 s Ryd( 2s) 0.00134 0.43816 237 Br 28 s Cor( 1s) 2.00000 -475.17234 238 Br 28 s Cor( 2s) 2.00000 -50.52355 239 Br 28 s Cor( 3s) 1.99980 -28.20648 240 Br 28 s Val( 4s) 1.91186 -0.89212 241 Br 28 s Ryd( 5s) 0.00092 0.50211 242 Br 28 s Ryd( 6s) 0.00004 8.41824 243 Br 28 s Ryd( 8s) 0.00001 42.03432 244 Br 28 s Ryd( 7s) 0.00000 33.83915 245 Br 28 px Cor( 3p) 2.00000 -22.59134 246 Br 28 px Cor( 2p) 1.99998 -40.68948 247 Br 28 px Val( 4p) 1.94818 -0.45542 248 Br 28 px Ryd( 5p) 0.00071 0.49643 249 Br 28 py Cor( 3p) 2.00000 -22.59865 250 Br 28 py Cor( 2p) 1.99997 -40.69258 251 Br 28 py Val( 4p) 1.48487 -0.43657 252 Br 28 py Ryd( 5p) 0.00085 0.58756 253 Br 28 pz Cor( 3p) 2.00000 -22.59921 254 Br 28 pz Cor( 2p) 1.99998 -40.69284 255 Br 28 pz Val( 4p) 1.41699 -0.42656 256 Br 28 pz Ryd( 5p) 0.00124 0.47519 257 Br 28 dxy Cor( 3d) 2.00000 -2.82732 258 Br 28 dxy Ryd( 4d) 0.00094 0.49076 259 Br 28 dxz Cor( 3d) 2.00000 -2.82784 260 Br 28 dxz Ryd( 4d) 0.00103 0.52712 261 Br 28 dyz Cor( 3d) 1.99999 -2.83444 262 Br 28 dyz Ryd( 4d) 0.00368 0.68248 263 Br 28 dx2y2 Cor( 3d) 1.99999 -2.82734 264 Br 28 dx2y2 Ryd( 4d) 0.00172 0.64960 265 Br 28 dz2 Cor( 3d) 2.00000 -2.83238 266 Br 28 dz2 Ryd( 4d) 0.00194 0.66154 267 C 29 s Cor( 1s) 1.99999 -10.32182 268 C 29 s Val( 2s) 1.09964 -0.32304 269 C 29 s Ryd( 3s) 0.00054 1.30134 270 C 29 s Ryd( 4s) 0.00002 4.04557 271 C 29 px Val( 2p) 1.26036 -0.22746 272 C 29 px Ryd( 3p) 0.00224 0.66777 273 C 29 py Val( 2p) 1.27422 -0.23074 274 C 29 py Ryd( 3p) 0.00239 0.62116 275 C 29 pz Val( 2p) 1.02317 -0.19638 276 C 29 pz Ryd( 3p) 0.00220 0.45822 277 C 29 dxy Ryd( 3d) 0.00089 1.90756 278 C 29 dxz Ryd( 3d) 0.00039 1.86669 279 C 29 dyz Ryd( 3d) 0.00080 1.91831 280 C 29 dx2y2 Ryd( 3d) 0.00128 1.97294 281 C 29 dz2 Ryd( 3d) 0.00102 2.04240 282 H 30 s Val( 1s) 0.75441 -0.02787 283 H 30 s Ryd( 2s) 0.00060 0.61891 284 H 31 s Val( 1s) 0.74402 -0.02474 285 H 31 s Ryd( 2s) 0.00072 0.58971 286 H 32 s Val( 1s) 0.73455 -0.01476 287 H 32 s Ryd( 2s) 0.00057 0.60504 288 H 33 s Val( 1s) 0.75115 -0.03447 289 H 33 s Ryd( 2s) 0.00144 0.57812 290 H 34 s Val( 1s) 0.72272 -0.01242 291 H 34 s Ryd( 2s) 0.00094 0.57992 292 H 35 s Val( 1s) 0.75109 -0.01987 293 H 35 s Ryd( 2s) 0.00123 0.57996 294 H 36 s Val( 1s) 0.72002 -0.00363 295 H 36 s Ryd( 2s) 0.00092 0.53618 296 H 37 s Val( 1s) 0.75214 -0.03214 297 H 37 s Ryd( 2s) 0.00147 0.53375 298 H 38 s Val( 1s) 0.71978 -0.00606 299 H 38 s Ryd( 2s) 0.00080 0.51876 300 H 39 s Val( 1s) 0.70824 -0.03926 301 H 39 s Ryd( 2s) 0.00123 0.57612 302 H 40 s Val( 1s) 0.72383 -0.03744 303 H 40 s Ryd( 2s) 0.00114 0.52945 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.51723 1.99999 4.50111 0.01612 6.51723 C 2 -0.45010 1.99999 4.43680 0.01331 6.45010 C 3 -0.47759 1.99999 4.46455 0.01304 6.47759 C 4 -0.43999 1.99999 4.42564 0.01435 6.43999 C 5 -0.10369 1.99999 4.08895 0.01475 6.10369 C 6 0.25773 1.99999 3.72168 0.02060 5.74227 C 7 -0.21385 1.99999 4.19087 0.02298 6.21385 C 8 -0.49137 1.99999 4.47554 0.01583 6.49137 C 9 -0.26250 1.99999 4.24799 0.01452 6.26250 C 10 -0.25199 1.99999 4.23576 0.01624 6.25199 C 11 -0.46331 1.99999 4.45020 0.01312 6.46331 H 12 0.24525 0.00000 0.75368 0.00107 0.75475 H 13 0.23836 0.00000 0.75999 0.00165 0.76164 C 14 -0.46049 1.99999 4.44779 0.01271 6.46049 H 15 0.26028 0.00000 0.73876 0.00096 0.73972 H 16 0.23499 0.00000 0.76343 0.00158 0.76501 C 17 -0.46400 1.99999 4.45138 0.01263 6.46400 C 18 -0.45954 1.99999 4.44597 0.01358 6.45954 H 19 0.23429 0.00000 0.76402 0.00168 0.76571 H 20 0.25465 0.00000 0.74421 0.00113 0.74535 H 21 0.23592 0.00000 0.76252 0.00156 0.76408 H 22 0.26096 0.00000 0.73809 0.00095 0.73904 H 23 0.24529 0.00000 0.75231 0.00240 0.75471 H 24 0.25231 0.00000 0.74548 0.00221 0.74769 H 25 0.27846 0.00000 0.72003 0.00151 0.72154 H 26 0.28697 0.00000 0.71180 0.00123 0.71303 H 27 0.30707 0.00000 0.69159 0.00134 0.69293 Br 28 0.22530 27.99972 6.76190 0.01308 34.77470 C 29 -0.66916 1.99999 4.65740 0.01177 6.66916 H 30 0.24499 0.00000 0.75441 0.00060 0.75501 H 31 0.25526 0.00000 0.74402 0.00072 0.74474 H 32 0.26487 0.00000 0.73455 0.00057 0.73513 H 33 0.24742 0.00000 0.75115 0.00144 0.75258 H 34 0.27634 0.00000 0.72272 0.00094 0.72366 H 35 0.24768 0.00000 0.75109 0.00123 0.75232 H 36 0.27906 0.00000 0.72002 0.00092 0.72094 H 37 0.24639 0.00000 0.75214 0.00147 0.75361 H 38 0.27942 0.00000 0.71978 0.00080 0.72058 H 39 0.29053 0.00000 0.70824 0.00123 0.70947 H 40 0.27503 0.00000 0.72383 0.00114 0.72497 ==================================================================== * Total * 1.00000 57.99962 89.73140 0.26898 148.00000 Natural Population --------------------------------------------------------- Core 57.99962 ( 99.9994% of 58) Valence 89.73140 ( 99.7016% of 90) Natural Minimal Basis 147.73102 ( 99.8183% of 148) Natural Rydberg Basis 0.26898 ( 0.1817% of 148) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.46)3p( 0.01) C 2 [core]2s( 1.05)2p( 3.39)3p( 0.01) C 3 [core]2s( 1.04)2p( 3.43)3p( 0.01) C 4 [core]2s( 1.04)2p( 3.38)3p( 0.01) C 5 [core]2s( 0.92)2p( 3.17)3p( 0.01) C 6 [core]2s( 0.96)2p( 2.76)3p( 0.01) C 7 [core]2s( 1.04)2p( 3.15)3p( 0.01)3d( 0.01) C 8 [core]2s( 1.03)2p( 3.44)3p( 0.01) C 9 [core]2s( 0.96)2p( 3.28)3p( 0.01) C 10 [core]2s( 0.96)2p( 3.28)3p( 0.01) C 11 [core]2s( 1.03)2p( 3.42)3p( 0.01) H 12 1s( 0.75) H 13 1s( 0.76) C 14 [core]2s( 1.04)2p( 3.41)3p( 0.01) H 15 1s( 0.74) H 16 1s( 0.76) C 17 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 18 [core]2s( 1.03)2p( 3.41)3p( 0.01) H 19 1s( 0.76) H 20 1s( 0.74) H 21 1s( 0.76) H 22 1s( 0.74) H 23 1s( 0.75) H 24 1s( 0.75) H 25 1s( 0.72) H 26 1s( 0.71) H 27 1s( 0.69) Br 28 [core]4s( 1.91)4p( 4.85)4d( 0.01) C 29 [core]2s( 1.10)2p( 3.56)3p( 0.01) H 30 1s( 0.75) H 31 1s( 0.74) H 32 1s( 0.73) H 33 1s( 0.75) H 34 1s( 0.72) H 35 1s( 0.75) H 36 1s( 0.72) H 37 1s( 0.75) H 38 1s( 0.72) H 39 1s( 0.71) H 40 1s( 0.72) 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 1.90 146.42362 1.57638 29 42 0 3 1 2 2 2 1.88 146.75924 1.24076 29 43 0 2 0 2 3 2 1.77 145.74277 2.25723 29 41 0 4 1 2 4 2 1.76 146.49814 1.50186 29 42 0 3 0 1 5 2 1.88 146.75924 1.24076 29 43 0 2 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 57.99962 ( 99.999% of 58) Valence Lewis 88.75962 ( 98.622% of 90) ================== ============================= Total Lewis 146.75924 ( 99.162% of 148) ----------------------------------------------------- Valence non-Lewis 1.05909 ( 0.716% of 148) Rydberg non-Lewis 0.18167 ( 0.123% of 148) ================== ============================= Total non-Lewis 1.24076 ( 0.838% of 148) ------------------------------------------------------- (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. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) 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. (1.99999) 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. (1.99999) 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. (1.99999) 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. (1.99999) 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. (1.99999) 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. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) 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 12. (1.99999) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) 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 14. (1.99999) 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 15. (2.00000) CR ( 1)Br 28 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 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 0.0000 16. (2.00000) CR ( 2)Br 28 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99980) CR ( 3)Br 28 s(100.00%) 0.0000 0.0000 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 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 ( 4)Br 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99998) CR ( 5)Br 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 6)Br 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 21. (1.99997) CR ( 7)Br 28 s( 0.00%)p 1.00(100.00%) 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 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 0.0000 0.0000 22. (2.00000) CR ( 8)Br 28 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 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 23. (1.99998) CR ( 9)Br 28 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 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 24. (2.00000) CR (10)Br 28 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR (11)Br 28 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR (12)Br 28 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99999) CR (13)Br 28 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 28. (2.00000) CR (14)Br 28 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 29. (1.99999) CR ( 1) C 29 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 30. (1.99633) LP ( 1)Br 28 s( 91.30%)p 0.10( 8.70%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9555 0.0028 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0584 0.0003 0.0000 0.0000 0.1584 0.0022 0.0000 0.0000 -0.2419 -0.0038 0.0000 0.0012 0.0000 0.0002 0.0000 -0.0015 0.0000 0.0016 0.0000 0.0010 31. (1.98040) LP ( 2)Br 28 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0059 0.0019 0.0002 0.0004 0.0000 0.0000 0.0000 -0.9544 0.0120 0.0000 0.0000 -0.1073 0.0019 0.0000 0.0000 -0.2774 0.0030 0.0000 -0.0158 0.0000 0.0124 0.0000 -0.0026 0.0000 -0.0002 0.0000 0.0066 32. (1.94071) BD ( 1) C 1- C 2 ( 52.80%) 0.7266* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0038 -0.0020 -0.1393 -0.0263 0.7640 -0.0058 -0.3613 -0.0093 0.0004 -0.0032 -0.0147 -0.0143 -0.0056 ( 47.20%) 0.6870* C 2 s( 24.47%)p 3.08( 75.47%)d 0.00( 0.06%) 0.0000 0.4947 -0.0060 -0.0021 0.1513 -0.0248 -0.7847 -0.0161 0.3393 -0.0008 -0.0086 0.0045 -0.0154 -0.0151 -0.0066 33. (1.98176) BD ( 1) C 1- C 6 ( 47.01%) 0.6856* C 1 s( 26.36%)p 2.79( 73.56%)d 0.00( 0.08%) 0.0000 0.5132 -0.0134 -0.0023 0.8337 0.0106 -0.1999 -0.0184 -0.0140 0.0021 -0.0098 -0.0013 -0.0005 0.0228 -0.0144 ( 52.99%) 0.7279* C 6 s( 33.28%)p 2.00( 66.67%)d 0.00( 0.06%) 0.0000 0.5768 -0.0023 -0.0001 -0.7975 -0.0072 0.1706 -0.0059 0.0384 0.0033 -0.0059 -0.0006 0.0025 0.0187 -0.0129 34. (1.95836) BD ( 1) C 1- H 39 ( 64.28%) 0.8017* C 1 s( 22.67%)p 3.41( 77.24%)d 0.00( 0.09%) 0.0000 0.4761 0.0082 0.0017 -0.2730 -0.0229 0.0233 -0.0186 0.8345 -0.0118 -0.0020 -0.0095 0.0012 0.0016 0.0274 ( 35.72%) 0.5977* H 39 s(100.00%) 1.0000 0.0026 35. (1.98177) BD ( 1) C 1- H 40 ( 63.80%) 0.7988* C 1 s( 24.41%)p 3.09( 75.51%)d 0.00( 0.08%) 0.0000 0.4940 0.0040 0.0017 -0.4569 -0.0146 -0.6118 0.0149 -0.4138 0.0206 0.0161 0.0111 0.0189 -0.0081 -0.0048 ( 36.20%) 0.6016* H 40 s(100.00%) 1.0000 0.0019 36. (1.98318) BD ( 1) C 2- C 3 ( 50.53%) 0.7109* C 2 s( 27.87%)p 2.59( 72.08%)d 0.00( 0.05%) 0.0000 0.5279 -0.0057 -0.0028 0.4683 -0.0156 0.5910 0.0253 0.3889 -0.0020 0.0147 0.0128 0.0115 -0.0002 -0.0026 ( 49.47%) 0.7033* C 3 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.06%) 0.0000 0.5147 -0.0064 0.0024 -0.4970 -0.0246 -0.5781 0.0121 -0.3904 -0.0093 0.0145 0.0096 0.0143 -0.0057 -0.0049 37. (1.98355) BD ( 1) C 2- H 37 ( 62.50%) 0.7906* C 2 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.09%) 0.0000 0.4850 0.0084 0.0023 0.1919 -0.0266 -0.0254 0.0101 -0.8518 -0.0019 -0.0007 -0.0127 0.0031 0.0012 0.0268 ( 37.50%) 0.6123* H 37 s(100.00%) 1.0000 0.0028 38. (1.97539) BD ( 1) C 2- H 38 ( 63.85%) 0.7991* C 2 s( 24.04%)p 3.16( 75.87%)d 0.00( 0.08%) 0.0000 0.4903 0.0003 0.0017 -0.8479 0.0129 0.1804 0.0025 0.0821 -0.0180 -0.0074 -0.0060 0.0006 0.0231 -0.0139 ( 36.15%) 0.6012* H 38 s(100.00%) 1.0000 0.0015 39. (1.98540) BD ( 1) C 3- C 4 ( 49.10%) 0.7007* C 3 s( 26.64%)p 2.75( 73.31%)d 0.00( 0.06%) 0.0000 0.5160 -0.0084 0.0022 0.8248 0.0163 -0.2251 0.0223 -0.0371 0.0012 -0.0130 -0.0029 0.0014 0.0153 -0.0126 ( 50.90%) 0.7134* C 4 s( 28.63%)p 2.49( 71.32%)d 0.00( 0.05%) 0.0000 0.5349 -0.0112 -0.0029 -0.8139 -0.0007 0.2074 0.0295 0.0828 0.0009 -0.0074 -0.0035 0.0005 0.0180 -0.0110 40. (1.98121) BD ( 1) C 3- H 35 ( 62.53%) 0.7908* C 3 s( 23.37%)p 3.28( 76.55%)d 0.00( 0.09%) 0.0000 0.4833 0.0087 -0.0019 -0.2442 -0.0049 0.0759 0.0248 0.8362 -0.0098 -0.0006 -0.0132 0.0026 0.0020 0.0259 ( 37.47%) 0.6121* H 35 s(100.00%) 1.0000 0.0023 41. (1.96947) BD ( 1) C 3- H 36 ( 63.75%) 0.7984* C 3 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 0.4841 0.0031 -0.0018 -0.1068 -0.0052 0.7795 -0.0066 -0.3811 0.0217 -0.0042 0.0023 -0.0204 -0.0184 -0.0050 ( 36.25%) 0.6021* H 36 s(100.00%) 1.0000 0.0015 42. (1.91192) BD ( 1) C 4- C 5 ( 46.83%) 0.6843* C 4 s( 24.88%)p 3.02( 75.05%)d 0.00( 0.06%) 0.0000 0.4988 0.0008 -0.0016 0.1616 0.0109 -0.7842 0.0059 0.3305 0.0048 -0.0060 0.0040 -0.0142 -0.0174 -0.0079 ( 53.17%) 0.7292* C 5 s( 22.64%)p 3.42( 77.31%)d 0.00( 0.05%) 0.0000 0.4757 0.0082 0.0011 -0.2152 0.0163 0.7895 0.0011 -0.3214 0.0051 -0.0122 0.0093 -0.0121 -0.0096 -0.0027 43. (1.98262) BD ( 1) C 4- H 33 ( 62.51%) 0.7906* C 4 s( 23.02%)p 3.34( 76.88%)d 0.00( 0.09%) 0.0000 0.4798 0.0078 0.0021 0.2286 0.0084 -0.0044 0.0250 -0.8461 0.0042 -0.0006 -0.0127 0.0017 0.0017 0.0278 ( 37.49%) 0.6123* H 33 s(100.00%) 1.0000 0.0025 44. (1.97189) BD ( 1) C 4- H 34 ( 63.70%) 0.7981* C 4 s( 23.36%)p 3.28( 76.56%)d 0.00( 0.08%) 0.0000 0.4833 0.0001 0.0017 0.5080 -0.0070 0.5836 0.0080 0.4080 -0.0198 0.0191 0.0151 0.0153 -0.0009 -0.0045 ( 36.30%) 0.6025* H 34 s(100.00%) 1.0000 0.0018 45. (1.97455) BD ( 1) C 5- C 6 ( 47.62%) 0.6901* C 5 s( 24.92%)p 3.01( 75.00%)d 0.00( 0.08%) 0.0000 0.4991 -0.0080 -0.0017 -0.5381 -0.0019 -0.5861 -0.0130 -0.3418 0.0013 0.0204 0.0128 0.0113 0.0008 -0.0067 ( 52.38%) 0.7237* C 6 s( 34.61%)p 1.89( 65.34%)d 0.00( 0.06%) 0.0000 0.5883 0.0023 -0.0002 0.5451 -0.0049 0.4776 -0.0065 0.3578 0.0014 0.0150 0.0118 0.0115 0.0042 -0.0076 46. (1.97072) BD ( 1) C 5- C 10 ( 52.65%) 0.7256* C 5 s( 27.35%)p 2.65( 72.61%)d 0.00( 0.04%) 0.0000 0.5230 -0.0002 0.0003 0.8078 -0.0113 -0.1777 0.0074 -0.2041 0.0082 -0.0074 -0.0101 0.0038 0.0133 -0.0075 ( 47.35%) 0.6881* C 10 s( 25.53%)p 2.91( 74.41%)d 0.00( 0.06%) 0.0000 0.5052 -0.0103 -0.0007 -0.8192 0.0072 0.1033 0.0037 0.2496 0.0001 -0.0046 -0.0099 0.0012 0.0192 -0.0100 47. (1.94784) BD ( 1) C 5- C 29 ( 53.45%) 0.7311* C 5 s( 25.09%)p 2.98( 74.87%)d 0.00( 0.04%) 0.0000 0.5008 -0.0018 -0.0002 -0.1027 0.0142 0.0197 -0.0030 0.8588 0.0055 0.0020 -0.0105 -0.0023 -0.0001 0.0173 ( 46.55%) 0.6823* C 29 s( 26.95%)p 2.71( 72.99%)d 0.00( 0.07%) 0.0000 0.5191 -0.0038 0.0038 0.1073 0.0006 -0.0209 0.0028 -0.8473 -0.0032 0.0002 -0.0046 0.0016 0.0002 0.0254 48. (1.98192) BD ( 1) C 6- C 7 ( 50.52%) 0.7108* C 6 s( 31.41%)p 2.18( 68.51%)d 0.00( 0.08%) 0.0000 0.5604 -0.0082 -0.0002 0.2542 -0.0036 -0.5873 0.0061 -0.5244 -0.0220 -0.0108 -0.0078 0.0206 -0.0136 -0.0018 ( 49.48%) 0.7034* C 7 s( 30.14%)p 2.31( 69.76%)d 0.00( 0.10%) 0.0000 0.5488 -0.0127 -0.0013 -0.2268 -0.0186 0.6964 0.0201 0.4003 -0.0120 -0.0114 -0.0106 0.0242 -0.0133 0.0025 49. (1.88077) BD ( 1) C 6-Br 28 ( 20.71%) 0.4551* C 6 s( 0.96%)p99.99( 98.88%)d 0.16( 0.15%) 0.0000 -0.0798 -0.0569 -0.0062 0.0405 -0.0032 0.6241 -0.0890 -0.7663 0.0500 0.0008 -0.0017 0.0287 0.0256 0.0074 ( 79.29%) 0.8904*Br 28 s( 1.59%)p61.75( 98.22%)d 0.12( 0.19%) 0.0000 0.0000 0.0000 0.1260 -0.0059 0.0002 0.0013 0.0002 0.0000 0.0000 0.1415 -0.0022 0.0000 0.0000 -0.9749 -0.0034 0.0000 0.0000 -0.1070 0.0139 0.0000 -0.0037 0.0000 0.0014 0.0000 0.0311 0.0000 0.0298 0.0000 0.0053 50. (1.98412) BD ( 1) C 7- C 8 ( 53.17%) 0.7292* C 7 s( 33.78%)p 1.96( 66.17%)d 0.00( 0.05%) 0.0000 0.5811 -0.0112 -0.0018 0.7830 -0.0049 -0.0902 -0.0210 -0.1966 -0.0374 -0.0034 -0.0059 0.0030 0.0186 -0.0105 ( 46.83%) 0.6843* C 8 s( 25.75%)p 2.88( 74.18%)d 0.00( 0.07%) 0.0000 0.5071 -0.0182 -0.0019 -0.8202 -0.0218 0.0744 -0.0154 0.2507 -0.0075 -0.0047 -0.0119 0.0012 0.0207 -0.0104 51. (1.98054) BD ( 1) C 7- H 27 ( 65.65%) 0.8102* C 7 s( 28.35%)p 2.52( 71.56%)d 0.00( 0.09%) 0.0000 0.5324 -0.0006 0.0022 -0.5685 0.0203 -0.2827 -0.0086 -0.5586 -0.0076 0.0114 0.0226 0.0116 0.0115 0.0002 ( 34.35%) 0.5861* H 27 s(100.00%) 1.0000 0.0045 52. (1.93003) BD ( 1) C 7-Br 28 ( 38.39%) 0.6196* C 7 s( 7.85%)p11.72( 91.99%)d 0.02( 0.16%) 0.0000 -0.2747 -0.0550 -0.0013 0.1043 0.0055 0.6502 -0.0126 -0.6959 0.0420 -0.0047 0.0125 0.0295 0.0144 -0.0183 ( 61.61%) 0.7849*Br 28 s( 7.11%)p13.02( 92.53%)d 0.05( 0.37%) 0.0000 0.0000 0.0000 0.2659 -0.0191 0.0012 0.0005 0.0002 0.0000 0.0000 -0.2548 -0.0032 0.0000 0.0000 -0.1014 -0.0108 0.0000 0.0000 0.9215 0.0265 0.0000 -0.0084 0.0000 0.0158 0.0000 0.0453 0.0000 0.0161 0.0000 -0.0321 53. (1.97666) BD ( 1) C 8- C 9 ( 51.44%) 0.7172* C 8 s( 28.75%)p 2.48( 71.20%)d 0.00( 0.04%) 0.0000 0.5362 -0.0027 -0.0025 0.5366 0.0091 0.2769 -0.0169 0.5890 -0.0047 0.0074 0.0136 0.0110 0.0030 0.0085 ( 48.56%) 0.6969* C 9 s( 24.98%)p 3.00( 74.96%)d 0.00( 0.06%) 0.0000 0.4997 -0.0080 -0.0016 -0.5522 0.0114 -0.2923 -0.0196 -0.5990 -0.0048 0.0081 0.0190 0.0087 0.0072 0.0046 54. (1.94752) BD ( 1) C 8- H 25 ( 63.57%) 0.7973* C 8 s( 21.90%)p 3.56( 78.01%)d 0.00( 0.09%) 0.0000 0.4678 0.0109 0.0018 0.1046 0.0085 0.4677 -0.0225 -0.7415 -0.0075 -0.0009 -0.0001 -0.0247 -0.0075 0.0154 ( 36.43%) 0.6036* H 25 s(100.00%) 1.0000 0.0036 55. (1.97294) BD ( 1) C 8- H 26 ( 64.29%) 0.8018* C 8 s( 23.59%)p 3.24( 76.33%)d 0.00( 0.08%) 0.0000 0.4857 0.0042 0.0018 0.1633 0.0055 -0.8350 0.0158 -0.1978 -0.0102 -0.0038 -0.0021 0.0111 -0.0228 -0.0120 ( 35.71%) 0.5976* H 26 s(100.00%) 1.0000 0.0024 56. (1.97346) BD ( 1) C 9- C 10 ( 49.56%) 0.7040* C 9 s( 25.88%)p 2.86( 74.07%)d 0.00( 0.05%) 0.0000 0.5087 -0.0019 -0.0009 -0.1997 0.0032 0.8095 0.0021 0.2132 0.0055 -0.0108 -0.0021 0.0080 -0.0151 -0.0109 ( 50.44%) 0.7102* C 10 s( 26.60%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5157 -0.0038 -0.0012 0.1614 0.0031 -0.8232 -0.0015 -0.1728 0.0033 -0.0066 -0.0013 0.0085 -0.0167 -0.0095 57. (1.97411) BD ( 1) C 9- C 18 ( 52.32%) 0.7233* C 9 s( 27.12%)p 2.69( 72.84%)d 0.00( 0.04%) 0.0000 0.5207 -0.0060 -0.0013 0.8042 -0.0068 -0.0550 -0.0179 -0.2798 0.0026 -0.0017 -0.0125 0.0009 0.0149 -0.0060 ( 47.68%) 0.6905* C 18 s( 26.42%)p 2.78( 73.52%)d 0.00( 0.06%) 0.0000 0.5140 -0.0081 -0.0022 -0.8067 -0.0086 0.0675 -0.0139 0.2822 0.0025 -0.0036 -0.0129 0.0018 0.0179 -0.0078 58. (1.97081) BD ( 1) C 9- H 24 ( 62.94%) 0.7933* C 9 s( 22.00%)p 3.54( 77.91%)d 0.00( 0.09%) 0.0000 0.4689 0.0125 0.0031 -0.0879 0.0112 -0.5051 -0.0030 0.7184 -0.0072 0.0043 -0.0051 -0.0240 -0.0083 0.0144 ( 37.06%) 0.6088* H 24 s(100.00%) 1.0000 0.0050 59. (1.97798) BD ( 1) C 10- C 11 ( 52.14%) 0.7221* C 10 s( 27.08%)p 2.69( 72.88%)d 0.00( 0.04%) 0.0000 0.5203 -0.0085 -0.0012 0.5383 -0.0035 0.3083 0.0099 0.5864 -0.0006 0.0080 0.0157 0.0088 0.0048 0.0035 ( 47.86%) 0.6918* C 11 s( 26.38%)p 2.79( 73.56%)d 0.00( 0.06%) 0.0000 0.5135 -0.0073 -0.0022 -0.5743 -0.0076 -0.3090 0.0078 -0.5569 -0.0071 0.0099 0.0178 0.0106 0.0068 0.0033 60. (1.97137) BD ( 1) C 10- H 23 ( 62.51%) 0.7906* C 10 s( 20.84%)p 3.79( 79.07%)d 0.00( 0.09%) 0.0000 0.4561 0.0177 0.0025 0.1108 0.0072 0.4646 0.0008 -0.7500 0.0076 0.0026 -0.0053 -0.0228 -0.0063 0.0186 ( 37.49%) 0.6123* H 23 s(100.00%) 1.0000 0.0046 61. (1.98126) BD ( 1) C 11- H 12 ( 62.29%) 0.7893* C 11 s( 23.26%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 0.4823 0.0029 0.0018 -0.1869 0.0140 0.8377 -0.0092 0.1717 0.0128 -0.0113 -0.0016 0.0090 -0.0220 -0.0133 ( 37.71%) 0.6140* H 12 s(100.00%) 1.0000 0.0015 62. (1.98121) BD ( 1) C 11- H 13 ( 62.11%) 0.7881* C 11 s( 22.61%)p 3.42( 77.30%)d 0.00( 0.09%) 0.0000 0.4754 0.0096 0.0019 -0.0694 0.0077 -0.4437 0.0193 0.7555 0.0100 0.0029 -0.0040 -0.0230 -0.0070 0.0172 ( 37.89%) 0.6155* H 13 s(100.00%) 1.0000 0.0028 63. (1.98191) BD ( 1) C 11- C 14 ( 51.41%) 0.7170* C 11 s( 27.71%)p 2.61( 72.25%)d 0.00( 0.05%) 0.0000 0.5263 -0.0083 -0.0022 0.7934 0.0075 -0.0650 0.0206 -0.2969 0.0140 -0.0037 -0.0135 0.0022 0.0153 -0.0054 ( 48.59%) 0.6970* C 14 s( 26.45%)p 2.78( 73.49%)d 0.00( 0.06%) 0.0000 0.5142 -0.0086 -0.0022 -0.8046 -0.0022 0.0659 0.0206 0.2871 0.0186 -0.0010 -0.0121 0.0007 0.0181 -0.0087 64. (1.98029) BD ( 1) C 14- H 15 ( 62.99%) 0.7937* C 14 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.08%) 0.0000 0.4862 0.0021 0.0018 0.5512 -0.0022 0.3011 0.0047 0.6065 -0.0200 0.0105 0.0217 0.0122 0.0066 0.0075 ( 37.01%) 0.6083* H 15 s(100.00%) 1.0000 0.0014 65. (1.98167) BD ( 1) C 14- H 16 ( 61.93%) 0.7869* C 14 s( 22.69%)p 3.40( 77.22%)d 0.00( 0.09%) 0.0000 0.4763 0.0096 0.0020 0.0911 0.0189 0.5038 0.0092 -0.7137 0.0151 0.0018 -0.0032 -0.0240 -0.0080 0.0154 ( 38.07%) 0.6170* H 16 s(100.00%) 1.0000 0.0029 66. (1.98466) BD ( 1) C 14- C 17 ( 50.10%) 0.7078* C 14 s( 27.16%)p 2.68( 72.79%)d 0.00( 0.05%) 0.0000 0.5211 -0.0059 -0.0023 0.1969 0.0273 -0.8062 -0.0022 -0.1959 0.0040 -0.0057 -0.0018 0.0086 -0.0173 -0.0100 ( 49.90%) 0.7064* C 17 s( 27.00%)p 2.70( 72.95%)d 0.00( 0.05%) 0.0000 0.5196 -0.0060 -0.0023 -0.1865 0.0240 0.8090 0.0122 0.1986 0.0064 -0.0108 -0.0016 0.0077 -0.0154 -0.0102 67. (1.98390) BD ( 1) C 17- C 18 ( 48.88%) 0.6991* C 17 s( 26.54%)p 2.77( 73.40%)d 0.00( 0.05%) 0.0000 0.5151 -0.0083 -0.0023 -0.5612 0.0124 -0.3224 -0.0194 -0.5606 -0.0163 0.0089 0.0182 0.0089 0.0075 0.0023 ( 51.12%) 0.7150* C 18 s( 27.81%)p 2.59( 72.14%)d 0.00( 0.05%) 0.0000 0.5273 -0.0082 -0.0023 0.5577 0.0201 0.3108 -0.0153 0.5596 -0.0075 0.0089 0.0153 0.0106 0.0042 0.0049 68. (1.98129) BD ( 1) C 17- H 21 ( 61.96%) 0.7871* C 17 s( 22.70%)p 3.40( 77.21%)d 0.00( 0.09%) 0.0000 0.4764 0.0095 0.0021 -0.0115 0.0245 -0.4881 -0.0016 0.7301 -0.0069 0.0016 -0.0020 -0.0237 -0.0080 0.0160 ( 38.04%) 0.6168* H 21 s(100.00%) 1.0000 0.0028 69. (1.98007) BD ( 1) C 17- H 22 ( 63.02%) 0.7939* C 17 s( 23.70%)p 3.22( 76.22%)d 0.00( 0.08%) 0.0000 0.4868 0.0021 0.0018 0.8052 -0.0081 -0.0445 -0.0073 -0.3340 0.0176 -0.0022 -0.0183 0.0011 0.0208 -0.0073 ( 36.98%) 0.6081* H 22 s(100.00%) 1.0000 0.0014 70. (1.98170) BD ( 1) C 18- H 19 ( 61.93%) 0.7869* C 18 s( 22.38%)p 3.46( 77.53%)d 0.00( 0.09%) 0.0000 0.4730 0.0101 0.0019 0.0715 0.0161 0.4372 -0.0189 -0.7605 -0.0062 0.0012 -0.0019 -0.0231 -0.0063 0.0179 ( 38.07%) 0.6170* H 19 s(100.00%) 1.0000 0.0032 71. (1.98110) BD ( 1) C 18- H 20 ( 62.76%) 0.7922* C 18 s( 23.33%)p 3.28( 76.58%)d 0.00( 0.09%) 0.0000 0.4830 0.0028 0.0018 0.1786 0.0102 -0.8401 0.0152 -0.1663 -0.0093 -0.0083 -0.0018 0.0092 -0.0228 -0.0133 ( 37.24%) 0.6102* H 20 s(100.00%) 1.0000 0.0017 72. (1.98889) BD ( 1) C 29- H 30 ( 62.25%) 0.7890* C 29 s( 24.41%)p 3.09( 75.51%)d 0.00( 0.09%) 0.0000 0.4940 -0.0005 -0.0009 -0.8403 0.0069 0.1049 0.0010 0.1932 0.0250 -0.0059 -0.0091 0.0012 0.0247 -0.0128 ( 37.75%) 0.6144* H 30 s(100.00%) 1.0000 0.0003 73. (1.98708) BD ( 1) C 29- H 31 ( 62.76%) 0.7922* C 29 s( 24.23%)p 3.12( 75.68%)d 0.00( 0.09%) 0.0000 0.4923 0.0012 -0.0010 0.2784 -0.0065 -0.7435 0.0083 0.3548 0.0216 -0.0146 0.0055 -0.0165 -0.0173 -0.0084 ( 37.24%) 0.6102* H 31 s(100.00%) 1.0000 0.0009 74. (1.98525) BD ( 1) C 29- H 32 ( 63.20%) 0.7950* C 29 s( 24.32%)p 3.11( 75.60%)d 0.00( 0.09%) 0.0000 0.4931 0.0012 -0.0009 0.4512 -0.0113 0.6592 -0.0065 0.3426 0.0200 0.0209 0.0089 0.0137 -0.0085 -0.0087 ( 36.80%) 0.6067* H 32 s(100.00%) 1.0000 0.0005 ---------------- non-Lewis ---------------------------------------------------- 75. (0.01831) BD*( 1) C 1- C 2 ( 47.20%) 0.6870* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0038 0.0020 0.1393 0.0263 -0.7640 0.0058 0.3613 0.0093 -0.0004 0.0032 0.0147 0.0143 0.0056 ( 52.80%) -0.7266* C 2 s( 24.47%)p 3.08( 75.47%)d 0.00( 0.06%) 0.0000 -0.4947 0.0060 0.0021 -0.1513 0.0248 0.7847 0.0161 -0.3393 0.0008 0.0086 -0.0045 0.0154 0.0151 0.0066 76. (0.02131) BD*( 1) C 1- C 6 ( 52.99%) 0.7279* C 1 s( 26.36%)p 2.79( 73.56%)d 0.00( 0.08%) 0.0000 -0.5132 0.0134 0.0023 -0.8337 -0.0106 0.1999 0.0184 0.0140 -0.0021 0.0098 0.0013 0.0005 -0.0228 0.0144 ( 47.01%) -0.6856* C 6 s( 33.28%)p 2.00( 66.67%)d 0.00( 0.06%) 0.0000 -0.5768 0.0023 0.0001 0.7975 0.0072 -0.1706 0.0059 -0.0384 -0.0033 0.0059 0.0006 -0.0025 -0.0187 0.0129 77. (0.01347) BD*( 1) C 1- H 39 ( 35.72%) 0.5977* C 1 s( 22.67%)p 3.41( 77.24%)d 0.00( 0.09%) 0.0000 -0.4761 -0.0082 -0.0017 0.2730 0.0229 -0.0233 0.0186 -0.8345 0.0118 0.0020 0.0095 -0.0012 -0.0016 -0.0274 ( 64.28%) -0.8017* H 39 s(100.00%) -1.0000 -0.0026 78. (0.01019) BD*( 1) C 1- H 40 ( 36.20%) 0.6016* C 1 s( 24.41%)p 3.09( 75.51%)d 0.00( 0.08%) 0.0000 -0.4940 -0.0040 -0.0017 0.4569 0.0146 0.6118 -0.0149 0.4138 -0.0206 -0.0161 -0.0111 -0.0189 0.0081 0.0048 ( 63.80%) -0.7988* H 40 s(100.00%) -1.0000 -0.0019 79. (0.01185) BD*( 1) C 2- C 3 ( 49.47%) 0.7033* C 2 s( 27.87%)p 2.59( 72.08%)d 0.00( 0.05%) 0.0000 0.5279 -0.0057 -0.0028 0.4683 -0.0156 0.5910 0.0253 0.3889 -0.0020 0.0147 0.0128 0.0115 -0.0002 -0.0026 ( 50.53%) -0.7109* C 3 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.06%) 0.0000 0.5147 -0.0064 0.0024 -0.4970 -0.0246 -0.5781 0.0121 -0.3904 -0.0093 0.0145 0.0096 0.0143 -0.0057 -0.0049 80. (0.01340) BD*( 1) C 2- H 37 ( 37.50%) 0.6123* C 2 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.09%) 0.0000 -0.4850 -0.0084 -0.0023 -0.1919 0.0266 0.0254 -0.0101 0.8518 0.0019 0.0007 0.0127 -0.0031 -0.0012 -0.0268 ( 62.50%) -0.7906* H 37 s(100.00%) -1.0000 -0.0028 81. (0.00902) BD*( 1) C 2- H 38 ( 36.15%) 0.6012* C 2 s( 24.04%)p 3.16( 75.87%)d 0.00( 0.08%) 0.0000 -0.4903 -0.0003 -0.0017 0.8479 -0.0129 -0.1804 -0.0025 -0.0821 0.0180 0.0074 0.0060 -0.0006 -0.0231 0.0139 ( 63.85%) -0.7991* H 38 s(100.00%) -1.0000 -0.0015 82. (0.01207) BD*( 1) C 3- C 4 ( 50.90%) 0.7134* C 3 s( 26.64%)p 2.75( 73.31%)d 0.00( 0.06%) 0.0000 -0.5160 0.0084 -0.0022 -0.8248 -0.0163 0.2251 -0.0223 0.0371 -0.0012 0.0130 0.0029 -0.0014 -0.0153 0.0126 ( 49.10%) -0.7007* C 4 s( 28.63%)p 2.49( 71.32%)d 0.00( 0.05%) 0.0000 -0.5349 0.0112 0.0029 0.8139 0.0007 -0.2074 -0.0295 -0.0828 -0.0009 0.0074 0.0035 -0.0005 -0.0180 0.0110 83. (0.01398) BD*( 1) C 3- H 35 ( 37.47%) 0.6121* C 3 s( 23.37%)p 3.28( 76.55%)d 0.00( 0.09%) 0.0000 -0.4833 -0.0087 0.0019 0.2442 0.0049 -0.0759 -0.0248 -0.8362 0.0098 0.0006 0.0132 -0.0026 -0.0020 -0.0259 ( 62.53%) -0.7908* H 35 s(100.00%) -1.0000 -0.0023 84. (0.00941) BD*( 1) C 3- H 36 ( 36.25%) 0.6021* C 3 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 -0.4841 -0.0031 0.0018 0.1068 0.0052 -0.7795 0.0066 0.3811 -0.0217 0.0042 -0.0023 0.0204 0.0184 0.0050 ( 63.75%) -0.7984* H 36 s(100.00%) -1.0000 -0.0015 85. (0.02898) BD*( 1) C 4- C 5 ( 53.17%) 0.7292* C 4 s( 24.88%)p 3.02( 75.05%)d 0.00( 0.06%) 0.0000 0.4988 0.0008 -0.0016 0.1616 0.0109 -0.7842 0.0059 0.3305 0.0048 -0.0060 0.0040 -0.0142 -0.0174 -0.0079 ( 46.83%) -0.6843* C 5 s( 22.64%)p 3.42( 77.31%)d 0.00( 0.05%) 0.0000 0.4757 0.0082 0.0011 -0.2152 0.0163 0.7895 0.0011 -0.3214 0.0051 -0.0122 0.0093 -0.0121 -0.0096 -0.0027 86. (0.01265) BD*( 1) C 4- H 33 ( 37.49%) 0.6123* C 4 s( 23.02%)p 3.34( 76.88%)d 0.00( 0.09%) 0.0000 -0.4798 -0.0078 -0.0021 -0.2286 -0.0084 0.0044 -0.0250 0.8461 -0.0042 0.0006 0.0127 -0.0017 -0.0017 -0.0278 ( 62.51%) -0.7906* H 33 s(100.00%) -1.0000 -0.0025 87. (0.01077) BD*( 1) C 4- H 34 ( 36.30%) 0.6025* C 4 s( 23.36%)p 3.28( 76.56%)d 0.00( 0.08%) 0.0000 -0.4833 -0.0001 -0.0017 -0.5080 0.0070 -0.5836 -0.0080 -0.4080 0.0198 -0.0191 -0.0151 -0.0153 0.0009 0.0045 ( 63.70%) -0.7981* H 34 s(100.00%) -1.0000 -0.0018 88. (0.03588) BD*( 1) C 5- C 6 ( 52.38%) 0.7237* C 5 s( 24.92%)p 3.01( 75.00%)d 0.00( 0.08%) 0.0000 -0.4991 0.0080 0.0017 0.5381 0.0019 0.5861 0.0130 0.3418 -0.0013 -0.0204 -0.0128 -0.0113 -0.0008 0.0067 ( 47.62%) -0.6901* C 6 s( 34.61%)p 1.89( 65.34%)d 0.00( 0.06%) 0.0000 -0.5883 -0.0023 0.0002 -0.5451 0.0049 -0.4776 0.0065 -0.3578 -0.0014 -0.0150 -0.0118 -0.0115 -0.0042 0.0076 89. (0.03217) BD*( 1) C 5- C 10 ( 47.35%) 0.6881* C 5 s( 27.35%)p 2.65( 72.61%)d 0.00( 0.04%) 0.0000 -0.5230 0.0002 -0.0003 -0.8078 0.0113 0.1777 -0.0074 0.2041 -0.0082 0.0074 0.0101 -0.0038 -0.0133 0.0075 ( 52.65%) -0.7256* C 10 s( 25.53%)p 2.91( 74.41%)d 0.00( 0.06%) 0.0000 -0.5052 0.0103 0.0007 0.8192 -0.0072 -0.1033 -0.0037 -0.2496 -0.0001 0.0046 0.0099 -0.0012 -0.0192 0.0100 90. (0.01878) BD*( 1) C 5- C 29 ( 46.55%) 0.6823* C 5 s( 25.09%)p 2.98( 74.87%)d 0.00( 0.04%) 0.0000 -0.5008 0.0018 0.0002 0.1027 -0.0142 -0.0197 0.0030 -0.8588 -0.0055 -0.0020 0.0105 0.0023 0.0001 -0.0173 ( 53.45%) -0.7311* C 29 s( 26.95%)p 2.71( 72.99%)d 0.00( 0.07%) 0.0000 -0.5191 0.0038 -0.0038 -0.1073 -0.0006 0.0209 -0.0028 0.8473 0.0032 -0.0002 0.0046 -0.0016 -0.0002 -0.0254 91. (0.02590) BD*( 1) C 6- C 7 ( 49.48%) 0.7034* C 6 s( 31.41%)p 2.18( 68.51%)d 0.00( 0.08%) 0.0000 0.5604 -0.0082 -0.0002 0.2542 -0.0036 -0.5873 0.0061 -0.5244 -0.0220 -0.0108 -0.0078 0.0206 -0.0136 -0.0018 ( 50.52%) -0.7108* C 7 s( 30.14%)p 2.31( 69.76%)d 0.00( 0.10%) 0.0000 0.5488 -0.0127 -0.0013 -0.2268 -0.0186 0.6964 0.0201 0.4003 -0.0120 -0.0114 -0.0106 0.0242 -0.0133 0.0025 92. (0.26040) BD*( 1) C 6-Br 28 ( 79.29%) 0.8904* C 6 s( 0.96%)p99.99( 98.88%)d 0.16( 0.15%) 0.0000 0.0798 0.0569 0.0062 -0.0405 0.0032 -0.6241 0.0890 0.7663 -0.0500 -0.0008 0.0017 -0.0287 -0.0256 -0.0074 ( 20.71%) -0.4551*Br 28 s( 1.59%)p61.75( 98.22%)d 0.12( 0.19%) 0.0000 0.0000 0.0000 -0.1260 0.0059 -0.0002 -0.0013 -0.0002 0.0000 0.0000 -0.1415 0.0022 0.0000 0.0000 0.9749 0.0034 0.0000 0.0000 0.1070 -0.0139 0.0000 0.0037 0.0000 -0.0014 0.0000 -0.0311 0.0000 -0.0298 0.0000 -0.0053 93. (0.01930) BD*( 1) C 7- C 8 ( 46.83%) 0.6843* C 7 s( 33.78%)p 1.96( 66.17%)d 0.00( 0.05%) 0.0000 0.5811 -0.0112 -0.0018 0.7830 -0.0049 -0.0902 -0.0210 -0.1966 -0.0374 -0.0034 -0.0059 0.0030 0.0186 -0.0105 ( 53.17%) -0.7292* C 8 s( 25.75%)p 2.88( 74.18%)d 0.00( 0.07%) 0.0000 0.5071 -0.0182 -0.0019 -0.8202 -0.0218 0.0744 -0.0154 0.2507 -0.0075 -0.0047 -0.0119 0.0012 0.0207 -0.0104 94. (0.01707) BD*( 1) C 7- H 27 ( 34.35%) 0.5861* C 7 s( 28.35%)p 2.52( 71.56%)d 0.00( 0.09%) 0.0000 -0.5324 0.0006 -0.0022 0.5685 -0.0203 0.2827 0.0086 0.5586 0.0076 -0.0114 -0.0226 -0.0116 -0.0115 -0.0002 ( 65.65%) -0.8102* H 27 s(100.00%) -1.0000 -0.0045 95. (0.15482) BD*( 1) C 7-Br 28 ( 61.61%) 0.7849* C 7 s( 7.85%)p11.72( 91.99%)d 0.02( 0.16%) 0.0000 0.2747 0.0550 0.0013 -0.1043 -0.0055 -0.6502 0.0126 0.6959 -0.0420 0.0047 -0.0125 -0.0295 -0.0144 0.0183 ( 38.39%) -0.6196*Br 28 s( 7.11%)p13.02( 92.53%)d 0.05( 0.37%) 0.0000 0.0000 0.0000 -0.2659 0.0191 -0.0012 -0.0005 -0.0002 0.0000 0.0000 0.2548 0.0032 0.0000 0.0000 0.1014 0.0108 0.0000 0.0000 -0.9215 -0.0265 0.0000 0.0084 0.0000 -0.0158 0.0000 -0.0453 0.0000 -0.0161 0.0000 0.0321 96. (0.01832) BD*( 1) C 8- C 9 ( 48.56%) 0.6969* C 8 s( 28.75%)p 2.48( 71.20%)d 0.00( 0.04%) 0.0000 0.5362 -0.0027 -0.0025 0.5366 0.0091 0.2769 -0.0169 0.5890 -0.0047 0.0074 0.0136 0.0110 0.0030 0.0085 ( 51.44%) -0.7172* C 9 s( 24.98%)p 3.00( 74.96%)d 0.00( 0.06%) 0.0000 0.4997 -0.0080 -0.0016 -0.5522 0.0114 -0.2923 -0.0196 -0.5990 -0.0048 0.0081 0.0190 0.0087 0.0072 0.0046 97. (0.01646) BD*( 1) C 8- H 25 ( 36.43%) 0.6036* C 8 s( 21.90%)p 3.56( 78.01%)d 0.00( 0.09%) 0.0000 -0.4678 -0.0109 -0.0018 -0.1046 -0.0085 -0.4677 0.0225 0.7415 0.0075 0.0009 0.0001 0.0247 0.0075 -0.0154 ( 63.57%) -0.7973* H 25 s(100.00%) -1.0000 -0.0036 98. (0.01119) BD*( 1) C 8- H 26 ( 35.71%) 0.5976* C 8 s( 23.59%)p 3.24( 76.33%)d 0.00( 0.08%) 0.0000 -0.4857 -0.0042 -0.0018 -0.1633 -0.0055 0.8350 -0.0158 0.1978 0.0102 0.0038 0.0021 -0.0111 0.0228 0.0120 ( 64.29%) -0.8018* H 26 s(100.00%) -1.0000 -0.0024 99. (0.02666) BD*( 1) C 9- C 10 ( 50.44%) 0.7102* C 9 s( 25.88%)p 2.86( 74.07%)d 0.00( 0.05%) 0.0000 -0.5087 0.0019 0.0009 0.1997 -0.0032 -0.8095 -0.0021 -0.2132 -0.0055 0.0108 0.0021 -0.0080 0.0151 0.0109 ( 49.56%) -0.7040* C 10 s( 26.60%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5157 0.0038 0.0012 -0.1614 -0.0031 0.8232 0.0015 0.1728 -0.0033 0.0066 0.0013 -0.0085 0.0167 0.0095 100. (0.01866) BD*( 1) C 9- C 18 ( 47.68%) 0.6905* C 9 s( 27.12%)p 2.69( 72.84%)d 0.00( 0.04%) 0.0000 -0.5207 0.0060 0.0013 -0.8042 0.0068 0.0550 0.0179 0.2798 -0.0026 0.0017 0.0125 -0.0009 -0.0149 0.0060 ( 52.32%) -0.7233* C 18 s( 26.42%)p 2.78( 73.52%)d 0.00( 0.06%) 0.0000 -0.5140 0.0081 0.0022 0.8067 0.0086 -0.0675 0.0139 -0.2822 -0.0025 0.0036 0.0129 -0.0018 -0.0179 0.0078 101. (0.02395) BD*( 1) C 9- H 24 ( 37.06%) 0.6088* C 9 s( 22.00%)p 3.54( 77.91%)d 0.00( 0.09%) 0.0000 -0.4689 -0.0125 -0.0031 0.0879 -0.0112 0.5051 0.0030 -0.7184 0.0072 -0.0043 0.0051 0.0240 0.0083 -0.0144 ( 62.94%) -0.7933* H 24 s(100.00%) -1.0000 -0.0050 102. (0.01805) BD*( 1) C 10- C 11 ( 47.86%) 0.6918* C 10 s( 27.08%)p 2.69( 72.88%)d 0.00( 0.04%) 0.0000 -0.5203 0.0085 0.0012 -0.5383 0.0035 -0.3083 -0.0099 -0.5864 0.0006 -0.0080 -0.0157 -0.0088 -0.0048 -0.0035 ( 52.14%) -0.7221* C 11 s( 26.38%)p 2.79( 73.56%)d 0.00( 0.06%) 0.0000 -0.5135 0.0073 0.0022 0.5743 0.0076 0.3090 -0.0078 0.5569 0.0071 -0.0099 -0.0178 -0.0106 -0.0068 -0.0033 103. (0.02118) BD*( 1) C 10- H 23 ( 37.49%) 0.6123* C 10 s( 20.84%)p 3.79( 79.07%)d 0.00( 0.09%) 0.0000 -0.4561 -0.0177 -0.0025 -0.1108 -0.0072 -0.4646 -0.0008 0.7500 -0.0076 -0.0026 0.0053 0.0228 0.0063 -0.0186 ( 62.51%) -0.7906* H 23 s(100.00%) -1.0000 -0.0046 104. (0.01067) BD*( 1) C 11- H 12 ( 37.71%) 0.6140* C 11 s( 23.26%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 -0.4823 -0.0029 -0.0018 0.1869 -0.0140 -0.8377 0.0092 -0.1717 -0.0128 0.0113 0.0016 -0.0090 0.0220 0.0133 ( 62.29%) -0.7893* H 12 s(100.00%) -1.0000 -0.0015 105. (0.01505) BD*( 1) C 11- H 13 ( 37.89%) 0.6155* C 11 s( 22.61%)p 3.42( 77.30%)d 0.00( 0.09%) 0.0000 -0.4754 -0.0096 -0.0019 0.0694 -0.0077 0.4437 -0.0193 -0.7555 -0.0100 -0.0029 0.0040 0.0230 0.0070 -0.0172 ( 62.11%) -0.7881* H 13 s(100.00%) -1.0000 -0.0028 106. (0.01225) BD*( 1) C 11- C 14 ( 48.59%) 0.6970* C 11 s( 27.71%)p 2.61( 72.25%)d 0.00( 0.05%) 0.0000 -0.5263 0.0083 0.0022 -0.7934 -0.0075 0.0650 -0.0206 0.2969 -0.0140 0.0037 0.0135 -0.0022 -0.0153 0.0054 ( 51.41%) -0.7170* C 14 s( 26.45%)p 2.78( 73.49%)d 0.00( 0.06%) 0.0000 -0.5142 0.0086 0.0022 0.8046 0.0022 -0.0659 -0.0206 -0.2871 -0.0186 0.0010 0.0121 -0.0007 -0.0181 0.0087 107. (0.00936) BD*( 1) C 14- H 15 ( 37.01%) 0.6083* C 14 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.08%) 0.0000 -0.4862 -0.0021 -0.0018 -0.5512 0.0022 -0.3011 -0.0047 -0.6065 0.0200 -0.0105 -0.0217 -0.0122 -0.0066 -0.0075 ( 62.99%) -0.7937* H 15 s(100.00%) -1.0000 -0.0014 108. (0.01443) BD*( 1) C 14- H 16 ( 38.07%) 0.6170* C 14 s( 22.69%)p 3.40( 77.22%)d 0.00( 0.09%) 0.0000 -0.4763 -0.0096 -0.0020 -0.0911 -0.0189 -0.5038 -0.0092 0.7137 -0.0151 -0.0018 0.0032 0.0240 0.0080 -0.0154 ( 61.93%) -0.7869* H 16 s(100.00%) -1.0000 -0.0029 109. (0.01335) BD*( 1) C 14- C 17 ( 49.90%) 0.7064* C 14 s( 27.16%)p 2.68( 72.79%)d 0.00( 0.05%) 0.0000 0.5211 -0.0059 -0.0023 0.1969 0.0273 -0.8062 -0.0022 -0.1959 0.0040 -0.0057 -0.0018 0.0086 -0.0173 -0.0100 ( 50.10%) -0.7078* C 17 s( 27.00%)p 2.70( 72.95%)d 0.00( 0.05%) 0.0000 0.5196 -0.0060 -0.0023 -0.1865 0.0240 0.8090 0.0122 0.1986 0.0064 -0.0108 -0.0016 0.0077 -0.0154 -0.0102 110. (0.01200) BD*( 1) C 17- C 18 ( 51.12%) 0.7150* C 17 s( 26.54%)p 2.77( 73.40%)d 0.00( 0.05%) 0.0000 -0.5151 0.0083 0.0023 0.5612 -0.0124 0.3224 0.0194 0.5606 0.0163 -0.0089 -0.0182 -0.0089 -0.0075 -0.0023 ( 48.88%) -0.6991* C 18 s( 27.81%)p 2.59( 72.14%)d 0.00( 0.05%) 0.0000 -0.5273 0.0082 0.0023 -0.5577 -0.0201 -0.3108 0.0153 -0.5596 0.0075 -0.0089 -0.0153 -0.0106 -0.0042 -0.0049 111. (0.01426) BD*( 1) C 17- H 21 ( 38.04%) 0.6168* C 17 s( 22.70%)p 3.40( 77.21%)d 0.00( 0.09%) 0.0000 -0.4764 -0.0095 -0.0021 0.0115 -0.0245 0.4881 0.0016 -0.7301 0.0069 -0.0016 0.0020 0.0237 0.0080 -0.0160 ( 61.96%) -0.7871* H 21 s(100.00%) -1.0000 -0.0028 112. (0.00939) BD*( 1) C 17- H 22 ( 36.98%) 0.6081* C 17 s( 23.70%)p 3.22( 76.22%)d 0.00( 0.08%) 0.0000 -0.4868 -0.0021 -0.0018 -0.8052 0.0081 0.0445 0.0073 0.3340 -0.0176 0.0022 0.0183 -0.0011 -0.0208 0.0073 ( 63.02%) -0.7939* H 22 s(100.00%) -1.0000 -0.0014 113. (0.01533) BD*( 1) C 18- H 19 ( 38.07%) 0.6170* C 18 s( 22.38%)p 3.46( 77.53%)d 0.00( 0.09%) 0.0000 -0.4730 -0.0101 -0.0019 -0.0715 -0.0161 -0.4372 0.0189 0.7605 0.0062 -0.0012 0.0019 0.0231 0.0063 -0.0179 ( 61.93%) -0.7869* H 19 s(100.00%) -1.0000 -0.0032 114. (0.01027) BD*( 1) C 18- H 20 ( 37.24%) 0.6102* C 18 s( 23.33%)p 3.28( 76.58%)d 0.00( 0.09%) 0.0000 -0.4830 -0.0028 -0.0018 -0.1786 -0.0102 0.8401 -0.0152 0.1663 0.0093 0.0083 0.0018 -0.0092 0.0228 0.0133 ( 62.76%) -0.7922* H 20 s(100.00%) -1.0000 -0.0017 115. (0.00582) BD*( 1) C 29- H 30 ( 37.75%) 0.6144* C 29 s( 24.41%)p 3.09( 75.51%)d 0.00( 0.09%) 0.0000 -0.4940 0.0005 0.0009 0.8403 -0.0069 -0.1049 -0.0010 -0.1932 -0.0250 0.0059 0.0091 -0.0012 -0.0247 0.0128 ( 62.25%) -0.7890* H 30 s(100.00%) -1.0000 -0.0003 116. (0.00649) BD*( 1) C 29- H 31 ( 37.24%) 0.6102* C 29 s( 24.23%)p 3.12( 75.68%)d 0.00( 0.09%) 0.0000 -0.4923 -0.0012 0.0010 -0.2784 0.0065 0.7435 -0.0083 -0.3548 -0.0216 0.0146 -0.0055 0.0165 0.0173 0.0084 ( 62.76%) -0.7922* H 31 s(100.00%) -1.0000 -0.0009 117. (0.00621) BD*( 1) C 29- H 32 ( 36.80%) 0.6067* C 29 s( 24.32%)p 3.11( 75.60%)d 0.00( 0.09%) 0.0000 -0.4931 -0.0012 0.0009 -0.4512 0.0113 -0.6592 0.0065 -0.3426 -0.0200 -0.0209 -0.0089 -0.0137 0.0085 0.0087 ( 63.20%) -0.7950* H 32 s(100.00%) -1.0000 -0.0005 118. (0.00596) RY ( 1) C 1 s( 0.14%)p99.99( 96.46%)d24.37( 3.40%) 0.0000 0.0109 0.0357 0.0020 0.0143 0.0423 0.0245 0.7446 0.0291 0.6378 0.0900 0.0888 0.0669 -0.0177 -0.1150 119. (0.00144) RY ( 2) C 1 s( 17.73%)p 4.41( 78.27%)d 0.23( 3.99%) 0.0000 0.0007 0.4207 -0.0192 0.0210 -0.3268 -0.0116 0.5553 -0.0080 -0.6057 0.0174 -0.1075 -0.0567 0.0922 0.1279 120. (0.00080) RY ( 3) C 1 s( 1.19%)p56.78( 67.48%)d26.37( 31.33%) 0.0000 0.0216 0.1068 -0.0008 -0.0027 0.7906 0.0082 0.1113 -0.0010 -0.1931 0.4263 -0.2043 0.0459 -0.2073 0.2116 121. (0.00051) RY ( 4) C 1 s( 67.99%)p 0.38( 26.13%)d 0.09( 5.88%) 0.0000 -0.0059 0.8195 -0.0908 0.0126 -0.1038 0.0039 -0.3412 -0.0090 0.3659 0.1977 -0.0655 -0.0723 0.0481 0.0888 122. (0.00023) RY ( 5) C 1 s( 1.67%)p 0.39( 0.65%)d58.63( 97.68%) 0.0000 -0.0023 0.1213 -0.0440 -0.0002 -0.0347 0.0075 -0.0359 0.0094 -0.0622 -0.0957 -0.4352 0.6656 -0.2045 -0.5417 123. (0.00017) RY ( 6) C 1 s( 0.24%)p33.92( 8.23%)d99.99( 91.52%) 0.0000 0.0066 0.0464 -0.0151 -0.0249 0.2807 0.0169 0.0181 -0.0152 0.0456 -0.3168 -0.1064 0.3200 0.8089 0.2165 124. (0.00008) RY ( 7) C 1 s( 19.97%)p 0.85( 17.06%)d 3.15( 62.97%) 125. (0.00003) RY ( 8) C 1 s( 11.90%)p 0.01( 0.12%)d 7.39( 87.98%) 126. (0.00001) RY ( 9) C 1 s( 4.93%)p 0.70( 3.43%)d18.58( 91.64%) 127. (0.00000) RY (10) C 1 s( 74.29%)p 0.03( 2.40%)d 0.31( 23.31%) 128. (0.00416) RY ( 1) C 2 s( 3.45%)p25.96( 89.52%)d 2.04( 7.03%) 0.0000 -0.0156 0.1850 -0.0036 -0.0356 -0.7537 0.0086 0.1646 0.0162 0.5463 0.0494 -0.0432 0.0115 -0.1377 0.2165 129. (0.00139) RY ( 2) C 2 s( 0.91%)p84.89( 77.23%)d24.03( 21.86%) 0.0000 0.0192 0.0932 -0.0064 0.0095 0.5392 -0.0098 0.1150 0.0048 0.6842 -0.1376 0.0522 -0.1019 0.3486 0.2551 130. (0.00075) RY ( 3) C 2 s( 1.36%)p62.41( 85.03%)d 9.99( 13.61%) 0.0000 0.0080 0.1155 -0.0144 0.0055 -0.1024 0.0198 -0.9102 0.0016 0.1041 -0.0797 0.1158 0.2723 0.1726 0.1113 131. (0.00032) RY ( 4) C 2 s( 82.98%)p 0.04( 3.15%)d 0.17( 13.87%) 0.0000 -0.0005 0.8958 -0.1653 0.0076 0.0333 -0.0079 0.1069 -0.0011 -0.1373 0.0444 0.2156 -0.0105 0.1226 -0.2741 132. (0.00018) RY ( 5) C 2 s( 0.88%)p 2.26( 1.99%)d99.99( 97.13%) 0.0000 0.0025 0.0892 -0.0288 -0.0012 0.0892 0.0070 0.1086 0.0029 -0.0088 -0.7982 0.0496 0.3610 -0.4443 0.0634 133. (0.00009) RY ( 6) C 2 s( 1.74%)p 6.91( 12.00%)d49.66( 86.27%) 134. (0.00002) RY ( 7) C 2 s( 17.55%)p 0.85( 14.99%)d 3.84( 67.46%) 135. (0.00001) RY ( 8) C 2 s( 9.14%)p 1.09( 9.93%)d 8.86( 80.94%) 136. (0.00001) RY ( 9) C 2 s( 21.63%)p 0.04( 0.82%)d 3.59( 77.55%) 137. (0.00000) RY (10) C 2 s( 60.46%)p 0.09( 5.55%)d 0.56( 34.00%) 138. (0.00365) RY ( 1) C 3 s( 2.69%)p33.37( 89.90%)d 2.75( 7.41%) 0.0000 -0.0123 0.1634 0.0090 0.0003 0.0822 0.0269 0.5526 -0.0297 -0.7650 0.0216 -0.0783 0.1266 0.1230 0.1905 139. (0.00152) RY ( 2) C 3 s( 1.11%)p71.12( 78.67%)d18.29( 20.23%) 0.0000 0.0205 0.1021 0.0149 0.0041 0.2638 -0.0110 -0.7144 -0.0013 -0.4545 -0.1943 -0.2195 0.0099 -0.2982 0.1652 140. (0.00098) RY ( 3) C 3 s( 0.31%)p99.99( 93.31%)d20.23( 6.37%) 0.0000 -0.0028 0.0557 -0.0066 0.0228 -0.9197 0.0063 -0.1931 0.0047 -0.2222 -0.0612 -0.1790 -0.0629 0.1263 -0.0896 141. (0.00026) RY ( 4) C 3 s( 73.04%)p 0.01( 0.89%)d 0.36( 26.07%) 0.0000 0.0003 0.8219 0.2343 0.0027 -0.0391 -0.0089 0.0264 0.0051 0.0810 -0.2434 0.3799 0.0243 -0.1502 -0.1842 142. (0.00017) RY ( 5) C 3 s( 7.01%)p 0.09( 0.64%)d13.17( 92.35%) 0.0000 -0.0009 0.2381 0.1158 0.0072 0.0573 -0.0008 0.0539 0.0059 0.0110 0.6367 -0.5005 -0.0125 -0.2914 -0.4272 143. (0.00007) RY ( 6) C 3 s( 2.56%)p 2.26( 5.80%)d35.75( 91.63%) 144. (0.00003) RY ( 7) C 3 s( 10.51%)p 1.74( 18.27%)d 6.78( 71.22%) 145. (0.00001) RY ( 8) C 3 s( 17.29%)p 0.09( 1.59%)d 4.69( 81.12%) 146. (0.00001) RY ( 9) C 3 s( 25.05%)p 0.35( 8.75%)d 2.64( 66.20%) 147. (0.00000) RY (10) C 3 s( 60.48%)p 0.04( 2.40%)d 0.61( 37.12%) 148. (0.00437) RY ( 1) C 4 s( 1.55%)p59.37( 91.80%)d 4.30( 6.65%) 0.0000 -0.0108 0.1239 -0.0023 0.0133 0.1828 0.0164 0.4075 0.0241 0.8471 -0.1121 -0.1325 -0.0829 0.0266 0.1699 149. (0.00213) RY ( 2) C 4 s( 0.04%)p99.99( 88.54%)d99.99( 11.41%) 0.0000 0.0107 0.0171 0.0043 -0.0053 -0.8913 -0.0098 -0.1437 -0.0023 0.2651 0.3026 -0.0234 -0.0324 -0.0281 0.1421 150. (0.00106) RY ( 3) C 4 s( 49.46%)p 0.90( 44.47%)d 0.12( 6.06%) 0.0000 -0.0178 0.7013 -0.0494 -0.0033 -0.2051 -0.0033 0.5584 0.0025 -0.3013 -0.0694 0.0682 -0.0757 -0.1668 -0.1327 151. (0.00068) RY ( 4) C 4 s( 42.87%)p 0.75( 32.11%)d 0.58( 25.02%) 0.0000 0.0171 0.6540 -0.0262 -0.0131 0.2248 -0.0019 -0.5082 0.0053 0.1102 0.2965 -0.2409 0.2287 0.2249 0.0362 152. (0.00022) RY ( 5) C 4 s( 1.01%)p 0.46( 0.46%)d97.43( 98.53%) 0.0000 -0.0014 0.0872 -0.0501 0.0028 0.0557 -0.0060 -0.0042 -0.0067 0.0376 0.1594 0.6915 -0.3877 0.5719 0.0651 153. (0.00008) RY ( 6) C 4 s( 3.02%)p 4.63( 14.00%)d27.47( 82.98%) 154. (0.00002) RY ( 7) C 4 s( 8.71%)p 1.98( 17.24%)d 8.50( 74.05%) 155. (0.00001) RY ( 8) C 4 s( 23.49%)p 0.26( 6.10%)d 3.00( 70.41%) 156. (0.00001) RY ( 9) C 4 s( 0.19%)p11.83( 2.27%)d99.99( 97.54%) 157. (0.00000) RY (10) C 4 s( 69.76%)p 0.05( 3.19%)d 0.39( 27.05%) 158. (0.00507) RY ( 1) C 5 s( 0.48%)p99.99( 95.22%)d 8.89( 4.30%) 0.0000 0.0041 0.0692 -0.0050 -0.0209 -0.6054 0.0072 0.7114 0.0072 0.2813 0.0498 -0.0429 0.0339 0.1663 -0.0991 159. (0.00267) RY ( 2) C 5 s( 1.02%)p91.20( 92.75%)d 6.13( 6.23%) 0.0000 0.0106 0.1003 -0.0013 -0.0026 -0.0234 -0.0008 0.3378 -0.0047 -0.9016 0.0318 -0.1580 0.0192 0.0107 0.1894 160. (0.00223) RY ( 3) C 5 s( 1.05%)p87.09( 91.10%)d 7.51( 7.86%) 0.0000 -0.0061 0.1013 -0.0130 0.0075 0.7549 -0.0131 0.5550 -0.0054 0.1811 0.2386 0.1466 -0.0008 -0.0093 -0.0051 161. (0.00056) RY ( 4) C 5 s( 47.14%)p 0.02( 0.96%)d 1.10( 51.89%) 0.0000 0.0003 0.6865 -0.0112 -0.0049 -0.0074 -0.0216 -0.0606 -0.0044 0.0736 -0.1644 -0.0246 -0.6742 0.1001 0.1635 162. (0.00042) RY ( 5) C 5 s( 1.47%)p 1.15( 1.69%)d66.01( 96.84%) 0.0000 0.0016 0.1205 0.0117 0.0004 0.0048 -0.0094 0.0737 0.0119 -0.1061 -0.5995 0.7296 0.2393 0.1380 -0.0220 163. (0.00036) RY ( 6) C 5 s( 30.56%)p 0.04( 1.08%)d 2.24( 68.36%) 0.0000 0.0001 0.5521 -0.0280 -0.0088 0.0894 -0.0036 -0.0319 0.0027 0.0412 -0.2339 -0.4167 0.5190 -0.2077 -0.3779 164. (0.00024) RY ( 7) C 5 s( 16.14%)p 0.40( 6.49%)d 4.79( 77.37%) 0.0000 0.0007 0.3950 -0.0730 0.0170 -0.2059 0.0123 -0.1448 0.0012 0.0333 0.5614 0.3729 0.3247 -0.2629 0.3808 165. (0.00018) RY ( 8) C 5 s( 0.04%)p99.99( 5.11%)d99.99( 94.85%) 0.0000 0.0040 0.0078 0.0182 0.0104 -0.1044 -0.0018 0.0150 0.0187 -0.1989 0.2169 0.3144 -0.3170 -0.4503 -0.7066 166. (0.00007) RY ( 9) C 5 s( 2.87%)p 2.00( 5.74%)d31.80( 91.38%) 167. (0.00002) RY (10) C 5 s( 99.24%)p 0.00( 0.04%)d 0.01( 0.72%) 168. (0.01052) RY ( 1) C 6 s( 7.04%)p12.41( 87.40%)d 0.79( 5.56%) 0.0000 -0.0083 0.2631 0.0336 -0.0030 0.0289 0.0864 0.6209 -0.0779 -0.6885 -0.0047 -0.0021 -0.1740 -0.1506 -0.0508 169. (0.00383) RY ( 2) C 6 s( 0.61%)p99.99( 93.91%)d 8.91( 5.47%) 0.0000 -0.0089 0.0767 -0.0131 -0.0028 -0.9673 0.0000 -0.0421 -0.0005 -0.0416 0.0399 0.1360 0.0721 -0.1510 0.0815 170. (0.00315) RY ( 3) C 6 s( 13.81%)p 5.72( 78.99%)d 0.52( 7.20%) 0.0000 -0.0061 0.3704 -0.0291 -0.0011 0.0569 -0.0174 -0.6980 0.0128 -0.5468 0.1138 0.0420 0.0194 0.2377 -0.0202 171. (0.00136) RY ( 4) C 6 s( 66.24%)p 0.26( 17.43%)d 0.25( 16.33%) 0.0000 0.0043 0.8120 -0.0546 0.0043 0.0164 0.0139 0.1831 -0.0297 0.3734 -0.0655 -0.1823 0.1860 0.1917 0.2332 172. (0.00059) RY ( 5) C 6 s( 8.54%)p 0.76( 6.53%)d 9.94( 84.93%) 0.0000 0.0016 0.2814 -0.0788 -0.0006 0.0122 0.0093 -0.1749 -0.0146 0.1850 0.0785 -0.2170 -0.2526 -0.5703 -0.6380 173. (0.00050) RY ( 6) C 6 s( 1.51%)p 4.07( 6.16%)d60.99( 92.33%) 0.0000 0.0007 0.1229 -0.0048 0.0048 -0.0065 -0.0145 0.1495 -0.0281 0.1953 0.4265 0.6367 -0.3074 0.3802 -0.3115 174. (0.00045) RY ( 7) C 6 s( 1.31%)p 0.70( 0.92%)d74.57( 97.77%) 0.0000 0.0023 0.1055 -0.0445 0.0092 0.0187 0.0065 -0.0883 -0.0012 0.0298 -0.8559 0.4374 -0.2223 -0.0191 -0.0636 175. (0.00026) RY ( 8) C 6 s( 1.31%)p 4.94( 6.47%)d70.40( 92.22%) 0.0000 0.0022 0.1140 -0.0101 -0.0197 0.2435 0.0055 -0.0695 -0.0028 0.0122 0.2054 0.5404 0.3350 -0.6060 0.3295 176. (0.00003) RY ( 9) C 6 s( 7.80%)p 0.35( 2.73%)d11.47( 89.47%) 177. (0.00001) RY (10) C 6 s( 91.56%)p 0.00( 0.06%)d 0.09( 8.38%) 178. (0.00554) RY ( 1) C 7 s( 0.05%)p99.99( 95.32%)d84.97( 4.63%) 0.0000 -0.0152 0.0177 0.0006 -0.0175 -0.9338 -0.0060 -0.0474 -0.0318 -0.2783 -0.1797 -0.0818 -0.0678 -0.0231 0.0466 179. (0.00367) RY ( 2) C 7 s( 10.08%)p 7.22( 72.79%)d 1.70( 17.13%) 0.0000 -0.0068 0.3171 0.0144 0.0123 0.0497 0.0194 0.7975 -0.0447 -0.2948 0.1017 -0.0279 -0.2318 -0.2455 -0.2149 180. (0.00246) RY ( 3) C 7 s( 0.12%)p99.99( 80.88%)d99.99( 18.99%) 0.0000 0.0349 -0.0016 0.0014 0.0185 -0.2799 -0.0312 0.2775 0.0161 0.8074 -0.1074 0.3313 0.0595 -0.0522 -0.2497 181. (0.00077) RY ( 4) C 7 s( 40.95%)p 0.07( 2.87%)d 1.37( 56.18%) 0.0000 0.0058 0.6384 -0.0430 0.0181 -0.0565 0.0412 -0.0961 -0.0202 0.1177 0.2581 0.3258 -0.1520 0.0507 0.6028 182. (0.00065) RY ( 5) C 7 s( 10.36%)p 1.57( 16.27%)d 7.08( 73.37%) 0.0000 -0.0147 0.3188 -0.0416 -0.0001 0.1238 0.0103 -0.2529 0.0047 -0.2887 -0.4846 0.5462 0.2134 -0.2160 -0.3292 183. (0.00036) RY ( 6) C 7 s( 3.53%)p 1.86( 6.57%)d25.47( 89.90%) 0.0000 0.0109 0.1827 -0.0426 0.0090 0.0395 -0.0082 -0.1175 -0.0300 0.2220 -0.1958 -0.4770 0.1672 -0.7540 0.1915 184. (0.00019) RY ( 7) C 7 s( 33.72%)p 0.27( 9.17%)d 1.69( 57.11%) 0.0000 0.0038 0.5267 -0.2445 -0.0120 -0.0359 0.0206 -0.2691 -0.0047 0.1319 0.1508 -0.4141 -0.0867 0.2878 -0.5353 185. (0.00008) RY ( 8) C 7 s( 12.51%)p 0.99( 12.39%)d 6.00( 75.09%) 186. (0.00002) RY ( 9) C 7 s( 0.30%)p13.79( 4.15%)d99.99( 95.55%) 187. (0.00001) RY (10) C 7 s( 88.26%)p 0.00( 0.11%)d 0.13( 11.63%) 188. (0.00433) RY ( 1) C 8 s( 0.59%)p99.99( 93.28%)d10.43( 6.14%) 0.0000 -0.0172 0.0735 -0.0134 0.0049 -0.0744 -0.0363 -0.9590 0.0022 0.0782 0.0372 0.0504 -0.1740 0.1219 0.1110 189. (0.00292) RY ( 2) C 8 s( 2.05%)p46.53( 95.61%)d 1.13( 2.33%) 0.0000 -0.0125 0.1416 -0.0182 0.0106 -0.4704 0.0031 -0.0337 -0.0031 -0.8565 0.0149 0.0831 0.0962 0.0596 -0.0582 190. (0.00196) RY ( 3) C 8 s( 10.30%)p 7.34( 75.59%)d 1.37( 14.10%) 0.0000 0.0088 0.3185 -0.0383 0.0050 -0.7503 0.0037 0.0952 0.0030 0.4289 -0.0474 -0.0435 0.0666 -0.2715 0.2423 191. (0.00039) RY ( 4) C 8 s( 74.99%)p 0.14( 10.53%)d 0.19( 14.48%) 0.0000 0.0033 0.8605 -0.0970 -0.0177 0.3237 0.0041 0.0081 0.0088 0.0068 -0.2748 0.0960 0.1822 0.1276 -0.1029 192. (0.00017) RY ( 5) C 8 s( 3.21%)p 0.43( 1.38%)d29.73( 95.41%) 0.0000 -0.0001 0.1503 -0.0974 -0.0056 0.0345 0.0101 -0.0915 -0.0095 0.0637 0.7967 -0.1908 0.3942 -0.1412 -0.3281 193. (0.00012) RY ( 6) C 8 s( 8.84%)p 1.28( 11.35%)d 9.02( 79.81%) 0.0000 -0.0020 0.2297 0.1889 -0.0301 0.2593 -0.0073 0.0691 0.0244 -0.1998 0.3502 0.1739 -0.3761 -0.4806 0.5222 194. (0.00006) RY ( 7) C 8 s( 16.14%)p 0.10( 1.57%)d 5.10( 82.29%) 195. (0.00003) RY ( 8) C 8 s( 6.72%)p 1.33( 8.97%)d12.54( 84.31%) 196. (0.00001) RY ( 9) C 8 s( 10.16%)p 0.10( 1.02%)d 8.74( 88.82%) 197. (0.00001) RY (10) C 8 s( 67.01%)p 0.01( 0.96%)d 0.48( 32.03%) 198. (0.00427) RY ( 1) C 9 s( 7.68%)p11.22( 86.16%)d 0.80( 6.17%) 0.0000 0.0004 0.2766 -0.0162 0.0126 0.5041 0.0125 0.3111 -0.0185 -0.7141 0.0300 -0.0055 -0.1840 -0.1006 0.1294 199. (0.00335) RY ( 2) C 9 s( 2.92%)p30.85( 90.22%)d 2.34( 6.85%) 0.0000 0.0062 0.1708 -0.0067 -0.0135 -0.8200 0.0016 -0.0123 -0.0058 -0.4790 -0.0841 -0.1740 -0.1752 0.0212 -0.0051 200. (0.00196) RY ( 3) C 9 s( 1.19%)p75.88( 90.19%)d 7.25( 8.62%) 0.0000 -0.0189 0.1036 -0.0282 0.0005 0.1782 0.0045 -0.8919 0.0115 -0.2730 -0.1017 -0.0324 0.1431 -0.1542 -0.1747 201. (0.00042) RY ( 4) C 9 s( 22.67%)p 0.21( 4.79%)d 3.20( 72.55%) 0.0000 0.0040 0.4753 -0.0270 -0.0038 0.0134 -0.0120 0.1109 -0.0104 0.1874 -0.4467 -0.4105 0.4738 -0.1761 0.3193 202. (0.00031) RY ( 5) C 9 s( 4.47%)p 0.20( 0.91%)d21.16( 94.62%) 0.0000 0.0010 0.1838 -0.1046 -0.0035 0.0679 -0.0059 0.0651 0.0070 0.0110 -0.6607 0.3337 -0.1123 0.5016 -0.3663 203. (0.00025) RY ( 6) C 9 s( 37.43%)p 0.02( 0.77%)d 1.65( 61.80%) 0.0000 0.0018 0.5846 -0.1804 -0.0032 -0.0177 0.0084 -0.0301 0.0083 0.0798 0.5861 0.0046 0.2166 0.4455 -0.1707 204. (0.00008) RY ( 7) C 9 s( 12.28%)p 0.51( 6.21%)d 6.64( 81.51%) 205. (0.00006) RY ( 8) C 9 s( 6.19%)p 0.79( 4.89%)d14.37( 88.92%) 206. (0.00004) RY ( 9) C 9 s( 19.77%)p 0.75( 14.82%)d 3.31( 65.41%) 207. (0.00001) RY (10) C 9 s( 85.42%)p 0.01( 1.26%)d 0.16( 13.32%) 208. (0.00569) RY ( 1) C 10 s( 5.54%)p16.27( 90.04%)d 0.80( 4.43%) 0.0000 -0.0019 0.2352 -0.0053 -0.0013 0.0736 -0.0042 -0.3299 0.0193 0.8864 0.0132 -0.0734 -0.1567 -0.0439 0.1106 209. (0.00318) RY ( 2) C 10 s( 0.29%)p99.99( 93.13%)d23.02( 6.58%) 0.0000 0.0101 0.0519 0.0080 -0.0065 -0.5566 -0.0009 -0.7445 0.0011 -0.2594 0.1703 0.1131 -0.0160 0.0090 0.1539 210. (0.00265) RY ( 3) C 10 s( 1.66%)p53.23( 88.61%)d 5.84( 9.72%) 0.0000 0.0012 0.1288 -0.0071 -0.0141 -0.7526 -0.0002 0.5224 -0.0008 0.2158 0.0055 0.1236 0.0147 -0.2821 0.0462 211. (0.00069) RY ( 4) C 10 s( 91.40%)p 0.07( 6.72%)d 0.02( 1.87%) 0.0000 0.0033 0.9510 -0.0977 -0.0045 0.1319 -0.0054 0.0388 0.0144 -0.2193 -0.0262 0.0748 0.1031 0.0208 -0.0375 212. (0.00033) RY ( 5) C 10 s( 0.12%)p10.43( 1.30%)d99.99( 98.58%) 0.0000 -0.0003 0.0270 0.0227 0.0060 -0.0915 -0.0122 0.0374 0.0062 -0.0548 -0.5366 0.3135 -0.6759 0.3773 0.0186 213. (0.00029) RY ( 6) C 10 s( 0.25%)p 2.47( 0.62%)d99.99( 99.13%) 0.0000 0.0003 -0.0131 0.0482 -0.0026 0.0260 0.0018 -0.0391 0.0089 -0.0622 -0.6059 -0.2181 0.2997 -0.1778 0.6747 214. (0.00007) RY ( 7) C 10 s( 2.94%)p 1.77( 5.21%)d31.27( 91.85%) 215. (0.00004) RY ( 8) C 10 s( 2.00%)p 4.64( 9.29%)d44.33( 88.71%) 216. (0.00002) RY ( 9) C 10 s( 10.05%)p 0.49( 4.91%)d 8.46( 85.05%) 217. (0.00001) RY (10) C 10 s( 85.71%)p 0.01( 0.46%)d 0.16( 13.82%) 218. (0.00409) RY ( 1) C 11 s( 0.54%)p99.99( 91.71%)d14.35( 7.75%) 0.0000 -0.0121 0.0722 -0.0067 -0.0081 -0.2310 0.0308 0.9083 -0.0023 -0.1942 0.0831 -0.0024 -0.1882 0.1236 0.1412 219. (0.00222) RY ( 2) C 11 s( 6.31%)p13.89( 87.64%)d 0.96( 6.05%) 0.0000 -0.0026 0.2509 -0.0124 0.0031 0.7991 -0.0025 0.0700 -0.0122 -0.4824 -0.0379 0.0231 -0.0207 -0.1483 0.1900 220. (0.00086) RY ( 3) C 11 s( 0.52%)p99.99( 71.27%)d53.90( 28.21%) 0.0000 0.0187 0.0698 -0.0034 0.0099 -0.4799 0.0011 -0.2646 -0.0017 -0.6421 -0.1430 -0.3856 -0.0753 -0.2573 0.2026 221. (0.00036) RY ( 4) C 11 s( 83.60%)p 0.05( 4.07%)d 0.15( 12.33%) 0.0000 0.0015 0.9011 -0.1550 -0.0017 -0.1079 -0.0044 -0.0315 -0.0075 0.1672 0.1680 -0.1905 0.1406 0.0677 -0.1856 222. (0.00021) RY ( 5) C 11 s( 3.19%)p 0.15( 0.48%)d30.24( 96.33%) 0.0000 -0.0006 0.1668 -0.0634 -0.0052 -0.0456 -0.0075 0.0467 0.0012 0.0216 -0.9327 0.1914 0.0496 0.2324 -0.0172 223. (0.00009) RY ( 6) C 11 s( 3.82%)p 7.37( 28.15%)d17.80( 68.02%) 224. (0.00003) RY ( 7) C 11 s( 2.30%)p 2.06( 4.74%)d40.40( 92.96%) 225. (0.00002) RY ( 8) C 11 s( 25.74%)p 0.08( 2.04%)d 2.81( 72.22%) 226. (0.00001) RY ( 9) C 11 s( 21.38%)p 0.25( 5.36%)d 3.43( 73.26%) 227. (0.00000) RY (10) C 11 s( 52.64%)p 0.09( 4.78%)d 0.81( 42.58%) 228. (0.00107) RY ( 1) H 12 s(100.00%) -0.0015 1.0000 229. (0.00165) RY ( 1) H 13 s(100.00%) -0.0028 1.0000 230. (0.00396) RY ( 1) C 14 s( 2.31%)p39.02( 90.23%)d 3.22( 7.45%) 0.0000 -0.0160 0.1510 -0.0080 0.0191 0.4204 0.0035 -0.0036 0.0340 0.8509 -0.0781 -0.1570 -0.1883 -0.0793 0.0451 231. (0.00141) RY ( 2) C 14 s( 2.33%)p32.21( 74.97%)d 9.75( 22.70%) 0.0000 0.0173 0.1513 -0.0093 -0.0115 -0.3381 -0.0075 -0.7848 0.0013 0.1389 0.3915 0.1178 -0.2046 -0.0449 0.1264 232. (0.00080) RY ( 3) C 14 s( 0.10%)p99.99( 90.17%)d97.39( 9.73%) 0.0000 -0.0048 0.0280 0.0137 -0.0152 0.7512 0.0122 -0.4433 0.0068 -0.3749 -0.0068 -0.1896 0.1043 0.2107 0.0775 233. (0.00028) RY ( 4) C 14 s( 85.93%)p 0.03( 2.32%)d 0.14( 11.74%) 0.0000 -0.0001 0.9030 -0.2094 -0.0101 0.0346 -0.0025 0.1131 -0.0026 -0.0956 0.0641 0.1423 0.1893 -0.0392 -0.2361 234. (0.00019) RY ( 5) C 14 s( 0.03%)p38.11( 1.07%)d99.99( 98.90%) 0.0000 0.0008 -0.0094 0.0138 0.0056 0.0527 -0.0046 -0.0600 0.0017 -0.0654 -0.2913 0.3605 -0.6362 0.3762 -0.4774 235. (0.00009) RY ( 6) C 14 s( 3.91%)p 2.24( 8.76%)d22.32( 87.33%) 236. (0.00003) RY ( 7) C 14 s( 16.62%)p 1.04( 17.22%)d 3.98( 66.16%) 237. (0.00001) RY ( 8) C 14 s( 27.20%)p 0.08( 2.23%)d 2.59( 70.57%) 238. (0.00000) RY ( 9) C 14 s( 8.87%)p 0.82( 7.28%)d 9.45( 83.84%) 239. (0.00000) RY (10) C 14 s( 52.75%)p 0.11( 5.95%)d 0.78( 41.30%) 240. (0.00096) RY ( 1) H 15 s(100.00%) -0.0014 1.0000 241. (0.00158) RY ( 1) H 16 s(100.00%) -0.0029 1.0000 242. (0.00388) RY ( 1) C 17 s( 2.13%)p42.33( 90.23%)d 3.58( 7.63%) 0.0000 -0.0159 0.1449 -0.0081 0.0306 0.6783 0.0062 0.1869 -0.0238 -0.6370 0.0385 0.0951 -0.1108 -0.1865 0.1370 243. (0.00142) RY ( 2) C 17 s( 1.95%)p38.67( 75.40%)d11.62( 22.65%) 0.0000 0.0175 0.1383 -0.0073 -0.0110 -0.5250 0.0037 0.5930 -0.0059 -0.3556 -0.1995 -0.0331 -0.3704 0.2115 0.0607 244. (0.00081) RY ( 3) C 17 s( 0.02%)p99.99( 91.07%)d99.99( 8.91%) 0.0000 -0.0031 -0.0070 0.0123 -0.0051 0.3325 -0.0169 0.6960 -0.0117 0.5614 0.0690 0.1090 0.1487 0.1092 0.1960 245. (0.00026) RY ( 4) C 17 s( 85.31%)p 0.02( 1.92%)d 0.15( 12.76%) 0.0000 -0.0002 0.8941 -0.2317 -0.0099 0.0464 -0.0014 -0.0587 -0.0003 0.1164 -0.0843 0.0247 0.1264 0.1144 -0.3014 246. (0.00019) RY ( 5) C 17 s( 0.33%)p 2.87( 0.95%)d99.99( 98.72%) 0.0000 -0.0008 0.0507 -0.0271 -0.0036 -0.0017 -0.0054 -0.0778 -0.0010 -0.0582 -0.6845 -0.2666 0.4293 -0.0009 0.5131 247. (0.00008) RY ( 6) C 17 s( 1.98%)p 3.91( 7.75%)d45.51( 90.26%) 248. (0.00003) RY ( 7) C 17 s( 13.79%)p 1.30( 17.98%)d 4.95( 68.23%) 249. (0.00001) RY ( 8) C 17 s( 27.51%)p 0.13( 3.45%)d 2.51( 69.03%) 250. (0.00000) RY ( 9) C 17 s( 13.63%)p 0.47( 6.35%)d 5.87( 80.03%) 251. (0.00000) RY (10) C 17 s( 53.40%)p 0.10( 5.11%)d 0.78( 41.49%) 252. (0.00436) RY ( 1) C 18 s( 1.61%)p56.88( 91.39%)d 4.36( 7.00%) 0.0000 -0.0143 0.1257 -0.0080 0.0040 0.0988 -0.0340 -0.9182 0.0046 0.2447 0.0719 0.0107 -0.1780 0.1088 0.1458 253. (0.00226) RY ( 2) C 18 s( 4.62%)p18.60( 85.92%)d 2.05( 9.46%) 0.0000 0.0037 0.2144 -0.0138 -0.0043 0.4545 0.0056 0.2753 0.0097 0.7593 -0.0850 -0.2107 -0.0168 -0.1634 0.1266 254. (0.00086) RY ( 3) C 18 s( 0.31%)p99.99( 76.81%)d74.87( 22.89%) 0.0000 -0.0176 0.0524 -0.0014 -0.0107 0.7902 -0.0029 -0.0100 -0.0020 -0.3787 0.1029 -0.1028 -0.0236 0.3216 -0.3221 255. (0.00036) RY ( 4) C 18 s( 87.60%)p 0.05( 4.27%)d 0.09( 8.13%) 0.0000 0.0023 0.9224 -0.1586 -0.0077 -0.0855 0.0047 0.0310 0.0086 -0.1852 -0.0303 0.1843 0.2088 -0.0323 0.0418 256. (0.00020) RY ( 5) C 18 s( 0.01%)p 1.00( 0.62%)d99.99( 99.37%) 0.0000 -0.0009 0.0076 -0.0055 -0.0057 -0.0355 0.0062 -0.0691 -0.0040 0.0096 0.8101 -0.2685 0.2926 -0.3915 -0.1627 257. (0.00009) RY ( 6) C 18 s( 8.38%)p 2.68( 22.49%)d 8.25( 69.13%) 258. (0.00002) RY ( 7) C 18 s( 14.99%)p 0.45( 6.79%)d 5.22( 78.22%) 259. (0.00001) RY ( 8) C 18 s( 16.62%)p 0.19( 3.18%)d 4.83( 80.20%) 260. (0.00000) RY ( 9) C 18 s( 0.69%)p 8.53( 5.87%)d99.99( 93.44%) 261. (0.00000) RY (10) C 18 s( 65.23%)p 0.04( 2.90%)d 0.49( 31.88%) 262. (0.00169) RY ( 1) H 19 s(100.00%) -0.0032 1.0000 263. (0.00114) RY ( 1) H 20 s(100.00%) -0.0017 1.0000 264. (0.00156) RY ( 1) H 21 s(100.00%) -0.0028 1.0000 265. (0.00095) RY ( 1) H 22 s(100.00%) -0.0014 1.0000 266. (0.00242) RY ( 1) H 23 s(100.00%) -0.0046 1.0000 267. (0.00223) RY ( 1) H 24 s(100.00%) -0.0050 1.0000 268. (0.00152) RY ( 1) H 25 s(100.00%) -0.0036 1.0000 269. (0.00123) RY ( 1) H 26 s(100.00%) -0.0024 1.0000 270. (0.00135) RY ( 1) H 27 s(100.00%) -0.0045 1.0000 271. (0.00196) RY ( 1)Br 28 s( 17.38%)p 1.97( 34.30%)d 2.78( 48.31%) 0.0000 0.0000 0.0000 0.0127 0.4163 0.0186 0.0070 0.0007 0.0000 0.0000 -0.0044 -0.0345 0.0000 0.0000 -0.0393 0.5671 0.0000 0.0000 0.0349 -0.1319 0.0000 -0.0233 0.0000 -0.0191 0.0000 -0.5192 0.0000 -0.4080 0.0000 -0.2150 272. (0.00103) RY ( 2)Br 28 s( 7.91%)p 5.51( 43.55%)d 6.14( 48.55%) 0.0000 0.0000 0.0000 0.0068 0.2805 -0.0142 0.0117 0.0046 0.0000 0.0000 -0.0120 0.5596 0.0000 0.0000 -0.0093 -0.1214 0.0000 0.0000 0.0287 -0.3263 0.0000 0.3054 0.0000 -0.5774 0.0000 -0.0380 0.0000 0.1314 0.0000 0.2001 273. (0.00086) RY ( 3)Br 28 s( 10.02%)p 3.62( 36.22%)d 5.37( 53.76%) 0.0000 0.0000 0.0000 0.0063 0.3162 -0.0028 0.0098 0.0065 0.0000 0.0000 -0.0001 -0.2838 0.0000 0.0000 -0.0069 -0.1830 0.0000 0.0000 0.0308 -0.4972 0.0000 -0.3446 0.0000 0.2232 0.0000 -0.0213 0.0000 -0.0267 0.0000 0.6065 274. (0.00024) RY ( 4)Br 28 s( 5.50%)p 1.55( 8.52%)d15.64( 85.98%) 0.0000 0.0000 0.0000 -0.0080 0.2020 0.1156 0.0272 -0.0018 0.0000 0.0000 0.0077 0.0194 0.0000 0.0000 0.0206 0.2855 0.0000 0.0000 -0.0187 0.0499 0.0000 -0.6522 0.0000 -0.3881 0.0000 0.4922 0.0000 0.1075 0.0000 -0.1734 275. (0.00019) RY ( 5)Br 28 s( 2.64%)p 3.01( 7.93%)d33.94( 89.44%) 0.0000 0.0000 0.0000 -0.0019 0.1381 0.0848 0.0096 -0.0002 0.0000 0.0000 0.0014 0.1263 0.0000 0.0000 0.0038 0.2230 0.0000 0.0000 -0.0070 0.1162 0.0000 0.3496 0.0000 0.1923 0.0000 0.6062 0.0000 -0.5401 0.0000 0.2758 276. (0.00014) RY ( 6)Br 28 s( 5.82%)p 3.81( 22.21%)d12.36( 71.97%) 0.0000 0.0000 0.0000 -0.0092 0.2024 0.0872 0.0965 -0.0161 0.0000 0.0000 0.0024 0.0882 0.0000 0.0000 0.0166 0.3346 0.0000 0.0000 -0.0113 -0.3193 0.0000 0.2428 0.0000 0.4648 0.0000 0.2037 0.0000 0.5939 0.0000 -0.2249 277. (0.00005) RY ( 7)Br 28 s( 50.93%)p 0.85( 43.48%)d 0.11( 5.60%) 278. (0.00004) RY ( 8)Br 28 s( 93.26%)p 0.02( 1.83%)d 0.05( 4.91%) 279. (0.00002) RY ( 9)Br 28 s( 1.32%)p40.89( 53.88%)d34.00( 44.80%) 280. (0.00001) RY (10)Br 28 s( 7.10%)p 6.68( 47.47%)d 6.39( 45.43%) 281. (0.00000) RY (11)Br 28 s( 98.22%)p 0.01( 1.15%)d 0.01( 0.63%) 282. (0.00000) RY (12)Br 28 s( 99.90%)p 0.00( 0.08%)d 0.00( 0.02%) 283. (0.00255) RY ( 1) C 29 s( 0.10%)p99.99( 92.08%)d74.69( 7.82%) 0.0000 0.0016 0.0323 -0.0015 0.0070 0.3592 -0.0154 -0.8855 -0.0006 0.0860 0.0235 -0.0675 0.2568 0.0820 -0.0189 284. (0.00215) RY ( 2) C 29 s( 1.06%)p86.71( 91.67%)d 6.88( 7.27%) 0.0000 -0.0007 0.1028 0.0001 0.0187 0.8750 0.0084 0.3630 0.0023 0.1373 -0.0521 -0.2148 -0.1158 0.0947 -0.0388 285. (0.00077) RY ( 3) C 29 s( 59.89%)p 0.64( 38.14%)d 0.03( 1.98%) 0.0000 -0.0184 0.7736 0.0034 -0.0012 -0.1775 0.0002 0.0125 -0.0131 0.5912 -0.0030 -0.0031 0.0174 -0.0370 0.1345 286. (0.00012) RY ( 4) C 29 s( 38.07%)p 1.55( 59.11%)d 0.07( 2.82%) 0.0000 0.0249 0.5908 0.1762 -0.0080 0.1019 -0.0010 -0.0059 0.0166 -0.7618 -0.0006 0.1217 0.0753 -0.0618 0.0620 287. (0.00005) RY ( 5) C 29 s( 0.17%)p39.07( 6.68%)d99.99( 93.14%) 288. (0.00003) RY ( 6) C 29 s( 0.71%)p 7.08( 5.03%)d99.99( 94.26%) 289. (0.00002) RY ( 7) C 29 s( 0.70%)p 5.00( 3.50%)d99.99( 95.80%) 290. (0.00001) RY ( 8) C 29 s( 1.16%)p 0.81( 0.94%)d84.07( 97.89%) 291. (0.00001) RY ( 9) C 29 s( 13.25%)p 0.10( 1.37%)d 6.44( 85.38%) 292. (0.00000) RY (10) C 29 s( 84.98%)p 0.02( 1.70%)d 0.16( 13.32%) 293. (0.00060) RY ( 1) H 30 s(100.00%) -0.0003 1.0000 294. (0.00072) RY ( 1) H 31 s(100.00%) -0.0009 1.0000 295. (0.00057) RY ( 1) H 32 s(100.00%) -0.0005 1.0000 296. (0.00144) RY ( 1) H 33 s(100.00%) -0.0025 1.0000 297. (0.00094) RY ( 1) H 34 s(100.00%) -0.0018 1.0000 298. (0.00123) RY ( 1) H 35 s(100.00%) -0.0023 1.0000 299. (0.00092) RY ( 1) H 36 s(100.00%) -0.0015 1.0000 300. (0.00148) RY ( 1) H 37 s(100.00%) -0.0028 1.0000 301. (0.00081) RY ( 1) H 38 s(100.00%) -0.0015 1.0000 302. (0.00123) RY ( 1) H 39 s(100.00%) -0.0026 1.0000 303. (0.00115) RY ( 1) H 40 s(100.00%) -0.0019 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 =============================================================================== 31. LP ( 2)Br 28 -- -- 74.9 7.5 -- -- -- -- 32. BD ( 1) C 1- C 2 113.7 100.4 115.2 100.2 1.5 -- -- -- 33. BD ( 1) C 1- C 6 91.5 347.3 90.7 346.1 1.5 87.2 168.7 1.9 36. BD ( 1) C 2- C 3 62.5 50.3 62.6 52.5 1.9 117.7 228.6 1.6 39. BD ( 1) C 3- C 4 93.9 344.9 93.0 345.6 1.2 84.6 164.2 1.7 42. BD ( 1) C 4- C 5 67.8 285.1 67.3 282.7 2.2 -- -- -- 45. BD ( 1) C 5- C 6 114.2 223.6 113.4 226.7 2.9 64.0 41.0 3.0 46. BD ( 1) C 5- C 10 105.1 350.1 104.8 347.6 2.4 73.7 172.3 2.5 48. BD ( 1) C 6- C 7 124.1 290.8 129.0 292.2 5.0 60.3 109.0 4.7 49. BD ( 1) C 6-Br 28 67.5 271.1 40.5 267.5 27.1 86.8 97.3 26.4 50. BD ( 1) C 7- C 8 105.3 354.0 104.7 353.2 1.0 74.1 175.6 1.7 52. BD ( 1) C 7-Br 28 32.6 249.2 42.2 258.5 11.1 163.3 27.6 22.7 53. BD ( 1) C 8- C 9 45.9 27.9 45.1 26.9 1.1 -- -- -- 56. BD ( 1) C 9- C 10 76.4 103.3 -- -- -- 101.4 281.9 2.7 59. BD ( 1) C 10- C 11 48.9 28.9 46.9 30.8 2.4 -- -- -- 66. BD ( 1) C 14- C 17 103.4 283.4 102.9 284.5 1.2 76.6 102.1 1.3 67. BD ( 1) C 17- C 18 131.0 209.5 131.5 210.9 1.2 49.1 27.8 1.3 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 17. CR ( 3)Br 28 271. RY ( 1)Br 28 0.67 28.67 0.123 17. CR ( 3)Br 28 278. RY ( 8)Br 28 0.55 34.20 0.123 30. LP ( 1)Br 28 92. BD*( 1) C 6-Br 28 1.36 0.62 0.026 30. LP ( 1)Br 28 95. BD*( 1) C 7-Br 28 0.53 0.69 0.017 30. LP ( 1)Br 28 168. RY ( 1) C 6 0.52 1.59 0.026 31. LP ( 2)Br 28 75. BD*( 1) C 1- C 2 0.53 0.66 0.017 31. LP ( 2)Br 28 93. BD*( 1) C 7- C 8 1.23 0.70 0.026 31. LP ( 2)Br 28 94. BD*( 1) C 7- H 27 0.97 0.77 0.024 31. LP ( 2)Br 28 101. BD*( 1) C 9- H 24 0.92 0.78 0.024 31. LP ( 2)Br 28 178. RY ( 1) C 7 0.54 1.29 0.024 32. BD ( 1) C 1- C 2 76. BD*( 1) C 1- C 6 0.68 0.89 0.022 32. BD ( 1) C 1- C 2 77. BD*( 1) C 1- H 39 0.54 0.96 0.020 32. BD ( 1) C 1- C 2 78. BD*( 1) C 1- H 40 0.52 0.96 0.020 32. BD ( 1) C 1- C 2 84. BD*( 1) C 3- H 36 1.61 1.00 0.036 32. BD ( 1) C 1- C 2 91. BD*( 1) C 6- C 7 0.80 0.89 0.024 32. BD ( 1) C 1- C 2 92. BD*( 1) C 6-Br 28 7.24 0.40 0.048 32. BD ( 1) C 1- C 2 138. RY ( 1) C 3 1.05 1.65 0.037 32. BD ( 1) C 1- C 2 168. RY ( 1) C 6 0.72 1.37 0.028 33. BD ( 1) C 1- C 6 75. BD*( 1) C 1- C 2 0.51 0.94 0.020 33. BD ( 1) C 1- C 6 77. BD*( 1) C 1- H 39 0.62 1.04 0.023 33. BD ( 1) C 1- C 6 81. BD*( 1) C 2- H 38 0.95 1.08 0.028 33. BD ( 1) C 1- C 6 88. BD*( 1) C 5- C 6 0.98 0.97 0.028 33. BD ( 1) C 1- C 6 89. BD*( 1) C 5- C 10 1.51 0.95 0.034 33. BD ( 1) C 1- C 6 91. BD*( 1) C 6- C 7 0.59 0.97 0.021 33. BD ( 1) C 1- C 6 93. BD*( 1) C 7- C 8 1.66 0.98 0.036 33. BD ( 1) C 1- C 6 128. RY ( 1) C 2 1.29 1.73 0.042 33. BD ( 1) C 1- C 6 158. RY ( 1) C 5 1.42 1.73 0.044 33. BD ( 1) C 1- C 6 178. RY ( 1) C 7 1.23 1.57 0.039 34. BD ( 1) C 1- H 39 80. BD*( 1) C 2- H 37 2.33 0.94 0.042 34. BD ( 1) C 1- H 39 91. BD*( 1) C 6- C 7 2.22 0.86 0.039 34. BD ( 1) C 1- H 39 92. BD*( 1) C 6-Br 28 5.19 0.37 0.039 35. BD ( 1) C 1- H 40 79. BD*( 1) C 2- C 3 2.21 0.88 0.039 35. BD ( 1) C 1- H 40 88. BD*( 1) C 5- C 6 3.96 0.86 0.052 35. BD ( 1) C 1- H 40 129. RY ( 2) C 2 0.63 1.47 0.027 36. BD ( 1) C 2- C 3 78. BD*( 1) C 1- H 40 1.62 0.96 0.035 36. BD ( 1) C 2- C 3 81. BD*( 1) C 2- H 38 0.63 0.99 0.022 36. BD ( 1) C 2- C 3 84. BD*( 1) C 3- H 36 0.53 0.99 0.020 36. BD ( 1) C 2- C 3 87. BD*( 1) C 4- H 34 1.83 0.98 0.038 36. BD ( 1) C 2- C 3 118. RY ( 1) C 1 0.75 1.54 0.030 36. BD ( 1) C 2- C 3 148. RY ( 1) C 4 1.02 1.65 0.037 37. BD ( 1) C 2- H 37 77. BD*( 1) C 1- H 39 2.13 0.91 0.039 37. BD ( 1) C 2- H 37 83. BD*( 1) C 3- H 35 2.46 0.93 0.043 37. BD ( 1) C 2- H 37 118. RY ( 1) C 1 0.60 1.49 0.027 38. BD ( 1) C 2- H 38 76. BD*( 1) C 1- C 6 3.32 0.83 0.047 38. BD ( 1) C 2- H 38 82. BD*( 1) C 3- C 4 2.71 0.86 0.043 38. BD ( 1) C 2- H 38 120. RY ( 3) C 1 0.55 1.58 0.026 39. BD ( 1) C 3- C 4 81. BD*( 1) C 2- H 38 1.78 1.00 0.038 39. BD ( 1) C 3- C 4 84. BD*( 1) C 3- H 36 0.55 1.00 0.021 39. BD ( 1) C 3- C 4 87. BD*( 1) C 4- H 34 0.74 0.99 0.024 39. BD ( 1) C 3- C 4 89. BD*( 1) C 5- C 10 1.14 0.86 0.028 39. BD ( 1) C 3- C 4 128. RY ( 1) C 2 1.10 1.65 0.038 39. BD ( 1) C 3- C 4 160. RY ( 3) C 5 0.65 1.60 0.029 40. BD ( 1) C 3- H 35 80. BD*( 1) C 2- H 37 2.55 0.91 0.043 40. BD ( 1) C 3- H 35 86. BD*( 1) C 4- H 33 2.38 0.91 0.041 41. BD ( 1) C 3- H 36 75. BD*( 1) C 1- C 2 3.34 0.79 0.046 41. BD ( 1) C 3- H 36 85. BD*( 1) C 4- C 5 4.34 0.76 0.051 42. BD ( 1) C 4- C 5 84. BD*( 1) C 3- H 36 1.11 0.97 0.029 42. BD ( 1) C 4- C 5 88. BD*( 1) C 5- C 6 0.74 0.86 0.023 42. BD ( 1) C 4- C 5 89. BD*( 1) C 5- C 10 0.55 0.84 0.019 42. BD ( 1) C 4- C 5 91. BD*( 1) C 6- C 7 1.49 0.86 0.032 42. BD ( 1) C 4- C 5 92. BD*( 1) C 6-Br 28 10.01 0.38 0.055 42. BD ( 1) C 4- C 5 99. BD*( 1) C 9- C 10 1.60 0.88 0.034 42. BD ( 1) C 4- C 5 116. BD*( 1) C 29- H 31 1.49 0.96 0.034 42. BD ( 1) C 4- C 5 138. RY ( 1) C 3 0.85 1.62 0.033 42. BD ( 1) C 4- C 5 168. RY ( 1) C 6 0.75 1.35 0.028 42. BD ( 1) C 4- C 5 208. RY ( 1) C 10 1.13 1.69 0.039 42. BD ( 1) C 4- C 5 283. RY ( 1) C 29 0.95 1.40 0.033 43. BD ( 1) C 4- H 33 83. BD*( 1) C 3- H 35 2.68 0.93 0.045 43. BD ( 1) C 4- H 33 90. BD*( 1) C 5- C 29 2.36 0.81 0.039 43. BD ( 1) C 4- H 33 103. BD*( 1) C 10- H 23 0.54 0.91 0.020 43. BD ( 1) C 4- H 33 158. RY ( 1) C 5 0.52 1.59 0.026 44. BD ( 1) C 4- H 34 79. BD*( 1) C 2- C 3 2.74 0.85 0.043 44. BD ( 1) C 4- H 34 88. BD*( 1) C 5- C 6 2.61 0.83 0.042 44. BD ( 1) C 4- H 34 92. BD*( 1) C 6-Br 28 0.63 0.35 0.013 44. BD ( 1) C 4- H 34 139. RY ( 2) C 3 0.61 1.44 0.026 45. BD ( 1) C 5- C 6 76. BD*( 1) C 1- C 6 0.83 0.96 0.025 45. BD ( 1) C 5- C 6 78. BD*( 1) C 1- H 40 0.72 1.04 0.025 45. BD ( 1) C 5- C 6 87. BD*( 1) C 4- H 34 0.95 1.07 0.028 45. BD ( 1) C 5- C 6 89. BD*( 1) C 5- C 10 0.79 0.94 0.024 45. BD ( 1) C 5- C 6 90. BD*( 1) C 5- C 29 0.76 0.94 0.024 45. BD ( 1) C 5- C 6 91. BD*( 1) C 6- C 7 0.86 0.97 0.026 45. BD ( 1) C 5- C 6 94. BD*( 1) C 7- H 27 1.14 1.04 0.031 45. BD ( 1) C 5- C 6 102. BD*( 1) C 10- C 11 0.83 0.99 0.026 45. BD ( 1) C 5- C 6 117. BD*( 1) C 29- H 32 1.01 1.07 0.029 45. BD ( 1) C 5- C 6 118. RY ( 1) C 1 1.14 1.62 0.038 45. BD ( 1) C 5- C 6 148. RY ( 1) C 4 0.90 1.74 0.035 45. BD ( 1) C 5- C 6 178. RY ( 1) C 7 1.15 1.57 0.038 45. BD ( 1) C 5- C 6 209. RY ( 2) C 10 0.84 1.67 0.033 45. BD ( 1) C 5- C 6 284. RY ( 2) C 29 0.90 1.51 0.033 46. BD ( 1) C 5- C 10 76. BD*( 1) C 1- C 6 2.49 0.87 0.042 46. BD ( 1) C 5- C 10 82. BD*( 1) C 3- C 4 1.65 0.90 0.034 46. BD ( 1) C 5- C 10 85. BD*( 1) C 4- C 5 0.65 0.81 0.020 46. BD ( 1) C 5- C 10 88. BD*( 1) C 5- C 6 0.68 0.87 0.022 46. BD ( 1) C 5- C 10 90. BD*( 1) C 5- C 29 0.83 0.84 0.024 46. BD ( 1) C 5- C 10 100. BD*( 1) C 9- C 18 1.43 0.90 0.032 46. BD ( 1) C 5- C 10 102. BD*( 1) C 10- C 11 0.54 0.90 0.020 46. BD ( 1) C 5- C 10 106. BD*( 1) C 11- C 14 1.17 0.93 0.029 46. BD ( 1) C 5- C 10 115. BD*( 1) C 29- H 30 1.20 0.97 0.030 46. BD ( 1) C 5- C 10 149. RY ( 2) C 4 0.84 1.46 0.031 46. BD ( 1) C 5- C 10 170. RY ( 3) C 6 0.57 1.68 0.028 46. BD ( 1) C 5- C 10 198. RY ( 1) C 9 0.60 1.67 0.028 46. BD ( 1) C 5- C 10 219. RY ( 2) C 11 0.74 1.50 0.030 47. BD ( 1) C 5- C 29 85. BD*( 1) C 4- C 5 0.59 0.82 0.020 47. BD ( 1) C 5- C 29 86. BD*( 1) C 4- H 33 1.16 0.96 0.030 47. BD ( 1) C 5- C 29 88. BD*( 1) C 5- C 6 0.54 0.88 0.020 47. BD ( 1) C 5- C 29 89. BD*( 1) C 5- C 10 0.70 0.86 0.022 47. BD ( 1) C 5- C 29 91. BD*( 1) C 6- C 7 1.78 0.88 0.035 47. BD ( 1) C 5- C 29 92. BD*( 1) C 6-Br 28 4.30 0.40 0.037 47. BD ( 1) C 5- C 29 103. BD*( 1) C 10- H 23 0.63 0.96 0.022 47. BD ( 1) C 5- C 29 148. RY ( 1) C 4 0.62 1.65 0.029 47. BD ( 1) C 5- C 29 168. RY ( 1) C 6 0.98 1.37 0.033 47. BD ( 1) C 5- C 29 208. RY ( 1) C 10 0.87 1.71 0.034 48. BD ( 1) C 6- C 7 76. BD*( 1) C 1- C 6 0.57 1.02 0.021 48. BD ( 1) C 6- C 7 77. BD*( 1) C 1- H 39 0.52 1.09 0.021 48. BD ( 1) C 6- C 7 88. BD*( 1) C 5- C 6 0.93 1.02 0.027 48. BD ( 1) C 6- C 7 90. BD*( 1) C 5- C 29 0.68 0.99 0.023 48. BD ( 1) C 6- C 7 93. BD*( 1) C 7- C 8 0.87 1.03 0.027 48. BD ( 1) C 6- C 7 94. BD*( 1) C 7- H 27 0.66 1.09 0.024 48. BD ( 1) C 6- C 7 98. BD*( 1) C 8- H 26 0.88 1.10 0.028 48. BD ( 1) C 6- C 7 118. RY ( 1) C 1 1.38 1.67 0.043 48. BD ( 1) C 6- C 7 158. RY ( 1) C 5 1.38 1.78 0.044 48. BD ( 1) C 6- C 7 188. RY ( 1) C 8 1.11 1.72 0.039 48. BD ( 1) C 6- C 7 189. RY ( 2) C 8 0.70 1.40 0.028 49. BD ( 1) C 6-Br 28 75. BD*( 1) C 1- C 2 2.70 0.71 0.039 49. BD ( 1) C 6-Br 28 85. BD*( 1) C 4- C 5 1.34 0.67 0.027 49. BD ( 1) C 6-Br 28 90. BD*( 1) C 5- C 29 0.53 0.71 0.017 49. BD ( 1) C 6-Br 28 92. BD*( 1) C 6-Br 28 0.54 0.25 0.010 49. BD ( 1) C 6-Br 28 93. BD*( 1) C 7- C 8 0.65 0.74 0.020 49. BD ( 1) C 6-Br 28 94. BD*( 1) C 7- H 27 0.85 0.81 0.023 49. BD ( 1) C 6-Br 28 95. BD*( 1) C 7-Br 28 26.20 0.32 0.082 49. BD ( 1) C 6-Br 28 179. RY ( 2) C 7 1.13 1.25 0.034 49. BD ( 1) C 6-Br 28 271. RY ( 1)Br 28 0.53 0.96 0.020 50. BD ( 1) C 7- C 8 76. BD*( 1) C 1- C 6 1.91 0.96 0.038 50. BD ( 1) C 7- C 8 91. BD*( 1) C 6- C 7 0.81 0.96 0.025 50. BD ( 1) C 7- C 8 94. BD*( 1) C 7- H 27 0.73 1.04 0.025 50. BD ( 1) C 7- C 8 96. BD*( 1) C 8- C 9 0.65 0.97 0.023 50. BD ( 1) C 7- C 8 98. BD*( 1) C 8- H 26 0.56 1.04 0.022 50. BD ( 1) C 7- C 8 100. BD*( 1) C 9- C 18 1.42 0.99 0.033 50. BD ( 1) C 7- C 8 169. RY ( 2) C 6 1.11 1.68 0.038 50. BD ( 1) C 7- C 8 170. RY ( 3) C 6 0.57 1.77 0.028 50. BD ( 1) C 7- C 8 198. RY ( 1) C 9 0.86 1.75 0.035 51. BD ( 1) C 7- H 27 88. BD*( 1) C 5- C 6 2.88 0.92 0.046 51. BD ( 1) C 7- H 27 92. BD*( 1) C 6-Br 28 0.75 0.43 0.016 51. BD ( 1) C 7- H 27 96. BD*( 1) C 8- C 9 2.12 0.93 0.040 51. BD ( 1) C 7- H 27 169. RY ( 2) C 6 0.84 1.64 0.033 51. BD ( 1) C 7- H 27 189. RY ( 2) C 8 0.64 1.29 0.026 52. BD ( 1) C 7-Br 28 88. BD*( 1) C 5- C 6 0.58 0.85 0.020 52. BD ( 1) C 7-Br 28 92. BD*( 1) C 6-Br 28 14.26 0.36 0.064 52. BD ( 1) C 7-Br 28 95. BD*( 1) C 7-Br 28 0.68 0.43 0.015 52. BD ( 1) C 7-Br 28 97. BD*( 1) C 8- H 25 2.56 0.90 0.043 52. BD ( 1) C 7-Br 28 189. RY ( 2) C 8 1.00 1.22 0.031 53. BD ( 1) C 8- C 9 94. BD*( 1) C 7- H 27 2.03 0.96 0.039 53. BD ( 1) C 8- C 9 97. BD*( 1) C 8- H 25 0.61 0.94 0.021 53. BD ( 1) C 8- C 9 98. BD*( 1) C 8- H 26 0.74 0.97 0.024 53. BD ( 1) C 8- C 9 100. BD*( 1) C 9- C 18 0.58 0.92 0.021 53. BD ( 1) C 8- C 9 102. BD*( 1) C 10- C 11 1.92 0.91 0.037 53. BD ( 1) C 8- C 9 110. BD*( 1) C 17- C 18 1.64 0.94 0.035 53. BD ( 1) C 8- C 9 180. RY ( 3) C 7 1.02 1.48 0.035 53. BD ( 1) C 8- C 9 208. RY ( 1) C 10 0.91 1.71 0.035 53. BD ( 1) C 8- C 9 253. RY ( 2) C 18 1.24 1.47 0.038 54. BD ( 1) C 8- H 25 95. BD*( 1) C 7-Br 28 9.01 0.43 0.056 54. BD ( 1) C 8- H 25 101. BD*( 1) C 9- H 24 2.44 0.93 0.043 54. BD ( 1) C 8- H 25 200. RY ( 3) C 9 0.54 1.47 0.025 55. BD ( 1) C 8- H 26 91. BD*( 1) C 6- C 7 3.93 0.85 0.051 55. BD ( 1) C 8- H 26 95. BD*( 1) C 7-Br 28 1.17 0.43 0.020 55. BD ( 1) C 8- H 26 99. BD*( 1) C 9- C 10 2.62 0.86 0.042 56. BD ( 1) C 9- C 10 85. BD*( 1) C 4- C 5 0.96 0.80 0.025 56. BD ( 1) C 9- C 10 98. BD*( 1) C 8- H 26 1.66 0.95 0.035 56. BD ( 1) C 9- C 10 100. BD*( 1) C 9- C 18 0.75 0.90 0.023 56. BD ( 1) C 9- C 10 102. BD*( 1) C 10- C 11 0.80 0.89 0.024 56. BD ( 1) C 9- C 10 104. BD*( 1) C 11- H 12 1.33 0.98 0.032 56. BD ( 1) C 9- C 10 114. BD*( 1) C 18- H 20 1.15 0.99 0.030 56. BD ( 1) C 9- C 10 160. RY ( 3) C 5 0.69 1.58 0.029 56. BD ( 1) C 9- C 10 188. RY ( 1) C 8 1.20 1.56 0.039 56. BD ( 1) C 9- C 10 218. RY ( 1) C 11 1.14 1.66 0.039 56. BD ( 1) C 9- C 10 252. RY ( 1) C 18 1.21 1.66 0.040 57. BD ( 1) C 9- C 18 89. BD*( 1) C 5- C 10 2.64 0.83 0.042 57. BD ( 1) C 9- C 18 93. BD*( 1) C 7- C 8 2.44 0.87 0.041 57. BD ( 1) C 9- C 18 96. BD*( 1) C 8- C 9 0.67 0.87 0.022 57. BD ( 1) C 9- C 18 99. BD*( 1) C 9- C 10 0.94 0.87 0.026 57. BD ( 1) C 9- C 18 101. BD*( 1) C 9- H 24 0.68 0.94 0.023 57. BD ( 1) C 9- C 18 112. BD*( 1) C 17- H 22 1.28 1.00 0.032 57. BD ( 1) C 9- C 18 190. RY ( 3) C 8 1.29 1.50 0.039 57. BD ( 1) C 9- C 18 210. RY ( 3) C 10 0.67 1.68 0.030 57. BD ( 1) C 9- C 18 242. RY ( 1) C 17 1.03 1.65 0.037 58. BD ( 1) C 9- H 24 97. BD*( 1) C 8- H 25 2.72 0.87 0.044 58. BD ( 1) C 9- H 24 103. BD*( 1) C 10- H 23 2.19 0.90 0.040 58. BD ( 1) C 9- H 24 113. BD*( 1) C 18- H 19 2.26 0.92 0.041 58. BD ( 1) C 9- H 24 208. RY ( 1) C 10 0.55 1.64 0.027 58. BD ( 1) C 9- H 24 252. RY ( 1) C 18 0.54 1.61 0.026 59. BD ( 1) C 10- C 11 88. BD*( 1) C 5- C 6 1.83 0.86 0.035 59. BD ( 1) C 10- C 11 89. BD*( 1) C 5- C 10 0.62 0.83 0.020 59. BD ( 1) C 10- C 11 96. BD*( 1) C 8- C 9 2.01 0.87 0.037 59. BD ( 1) C 10- C 11 99. BD*( 1) C 9- C 10 0.86 0.87 0.024 59. BD ( 1) C 10- C 11 103. BD*( 1) C 10- H 23 0.67 0.93 0.022 59. BD ( 1) C 10- C 11 106. BD*( 1) C 11- C 14 0.50 0.91 0.019 59. BD ( 1) C 10- C 11 107. BD*( 1) C 14- H 15 1.15 1.00 0.030 59. BD ( 1) C 10- C 11 159. RY ( 2) C 5 0.72 1.57 0.030 59. BD ( 1) C 10- C 11 199. RY ( 2) C 9 1.04 1.58 0.036 59. BD ( 1) C 10- C 11 230. RY ( 1) C 14 1.06 1.66 0.037 60. BD ( 1) C 10- H 23 90. BD*( 1) C 5- C 29 2.47 0.79 0.039 60. BD ( 1) C 10- H 23 101. BD*( 1) C 9- H 24 2.89 0.90 0.046 60. BD ( 1) C 10- H 23 105. BD*( 1) C 11- H 13 2.57 0.92 0.043 60. BD ( 1) C 10- H 23 159. RY ( 2) C 5 0.51 1.53 0.025 61. BD ( 1) C 11- H 12 99. BD*( 1) C 9- C 10 3.01 0.82 0.044 61. BD ( 1) C 11- H 12 109. BD*( 1) C 14- C 17 2.77 0.87 0.044 61. BD ( 1) C 11- H 12 231. RY ( 2) C 14 0.66 1.49 0.028 62. BD ( 1) C 11- H 13 103. BD*( 1) C 10- H 23 2.37 0.88 0.041 62. BD ( 1) C 11- H 13 108. BD*( 1) C 14- H 16 2.38 0.92 0.042 63. BD ( 1) C 11- C 14 89. BD*( 1) C 5- C 10 2.66 0.82 0.042 63. BD ( 1) C 11- C 14 102. BD*( 1) C 10- C 11 0.65 0.87 0.021 63. BD ( 1) C 11- C 14 104. BD*( 1) C 11- H 12 0.64 0.96 0.022 63. BD ( 1) C 11- C 14 105. BD*( 1) C 11- H 13 0.51 0.95 0.020 63. BD ( 1) C 11- C 14 112. BD*( 1) C 17- H 22 1.56 0.99 0.035 63. BD ( 1) C 11- C 14 210. RY ( 3) C 10 0.77 1.67 0.032 63. BD ( 1) C 11- C 14 242. RY ( 1) C 17 0.99 1.64 0.036 64. BD ( 1) C 14- H 15 102. BD*( 1) C 10- C 11 3.37 0.81 0.047 64. BD ( 1) C 14- H 15 110. BD*( 1) C 17- C 18 2.96 0.84 0.045 64. BD ( 1) C 14- H 15 220. RY ( 3) C 11 0.60 1.55 0.027 65. BD ( 1) C 14- H 16 105. BD*( 1) C 11- H 13 2.54 0.89 0.043 65. BD ( 1) C 14- H 16 111. BD*( 1) C 17- H 21 2.53 0.91 0.043 66. BD ( 1) C 14- C 17 104. BD*( 1) C 11- H 12 1.62 0.95 0.035 66. BD ( 1) C 14- C 17 107. BD*( 1) C 14- H 15 0.53 0.98 0.020 66. BD ( 1) C 14- C 17 112. BD*( 1) C 17- H 22 0.52 0.98 0.020 66. BD ( 1) C 14- C 17 114. BD*( 1) C 18- H 20 1.71 0.96 0.036 66. BD ( 1) C 14- C 17 218. RY ( 1) C 11 0.93 1.63 0.035 66. BD ( 1) C 14- C 17 252. RY ( 1) C 18 0.99 1.63 0.036 67. BD ( 1) C 17- C 18 96. BD*( 1) C 8- C 9 2.02 0.86 0.037 67. BD ( 1) C 17- C 18 100. BD*( 1) C 9- C 18 0.53 0.88 0.019 67. BD ( 1) C 17- C 18 107. BD*( 1) C 14- H 15 1.59 0.99 0.035 67. BD ( 1) C 17- C 18 114. BD*( 1) C 18- H 20 0.60 0.97 0.022 67. BD ( 1) C 17- C 18 199. RY ( 2) C 9 0.66 1.57 0.029 67. BD ( 1) C 17- C 18 230. RY ( 1) C 14 1.00 1.65 0.036 68. BD ( 1) C 17- H 21 108. BD*( 1) C 14- H 16 2.57 0.91 0.043 68. BD ( 1) C 17- H 21 113. BD*( 1) C 18- H 19 2.64 0.89 0.043 69. BD ( 1) C 17- H 22 100. BD*( 1) C 9- C 18 3.29 0.82 0.046 69. BD ( 1) C 17- H 22 106. BD*( 1) C 11- C 14 3.03 0.84 0.045 69. BD ( 1) C 17- H 22 254. RY ( 3) C 18 0.56 1.48 0.026 70. BD ( 1) C 18- H 19 101. BD*( 1) C 9- H 24 2.55 0.89 0.043 70. BD ( 1) C 18- H 19 111. BD*( 1) C 17- H 21 2.41 0.92 0.042 71. BD ( 1) C 18- H 20 99. BD*( 1) C 9- C 10 3.33 0.82 0.046 71. BD ( 1) C 18- H 20 109. BD*( 1) C 14- C 17 2.75 0.86 0.043 71. BD ( 1) C 18- H 20 243. RY ( 2) C 17 0.61 1.48 0.027 72. BD ( 1) C 29- H 30 89. BD*( 1) C 5- C 10 2.79 0.82 0.043 73. BD ( 1) C 29- H 31 85. BD*( 1) C 4- C 5 2.84 0.77 0.042 73. BD ( 1) C 29- H 31 158. RY ( 1) C 5 0.61 1.59 0.028 74. BD ( 1) C 29- H 32 88. BD*( 1) C 5- C 6 2.78 0.83 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C15H24Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.35775 2. CR ( 1) C 2 1.99999 -10.33610 3. CR ( 1) C 3 1.99999 -10.32029 4. CR ( 1) C 4 1.99999 -10.33702 5. CR ( 1) C 5 1.99999 -10.37227 6. CR ( 1) C 6 1.99999 -10.45362 7. CR ( 1) C 7 1.99999 -10.43274 8. CR ( 1) C 8 1.99999 -10.34534 9. CR ( 1) C 9 1.99999 -10.32366 10. CR ( 1) C 10 1.99999 -10.32699 11. CR ( 1) C 11 1.99999 -10.29890 12. CR ( 1) C 14 1.99999 -10.28415 13. CR ( 1) C 17 1.99999 -10.28247 14. CR ( 1) C 18 1.99999 -10.29555 15. CR ( 1)Br 28 2.00000 -475.17234 16. CR ( 2)Br 28 2.00000 -50.52355 17. CR ( 3)Br 28 1.99980 -28.20648 271(g),278(g) 18. CR ( 4)Br 28 2.00000 -22.59134 19. CR ( 5)Br 28 1.99998 -40.68948 20. CR ( 6)Br 28 2.00000 -22.59865 21. CR ( 7)Br 28 1.99997 -40.69258 22. CR ( 8)Br 28 2.00000 -22.59921 23. CR ( 9)Br 28 1.99998 -40.69284 24. CR (10)Br 28 2.00000 -2.82732 25. CR (11)Br 28 2.00000 -2.82784 26. CR (12)Br 28 1.99999 -2.83444 27. CR (13)Br 28 1.99999 -2.82734 28. CR (14)Br 28 2.00000 -2.83238 29. CR ( 1) C 29 1.99999 -10.32182 30. LP ( 1)Br 28 1.99633 -0.87137 92(g),95(g),168(v) 31. LP ( 2)Br 28 1.98040 -0.45749 93(v),94(v),101(r),178(v) 75(r) 32. BD ( 1) C 1- C 2 1.94071 -0.65579 92(v),84(v),138(v),91(v) 168(v),76(g),77(g),78(g) 33. BD ( 1) C 1- C 6 1.98176 -0.73799 93(v),89(v),158(v),128(v) 178(v),88(g),81(v),77(g) 91(g),75(g) 34. BD ( 1) C 1- H 39 1.95836 -0.62529 92(v),80(v),91(v) 35. BD ( 1) C 1- H 40 1.98177 -0.62939 88(v),79(v),129(v) 36. BD ( 1) C 2- C 3 1.98318 -0.65176 87(v),78(v),148(v),118(v) 81(g),84(g) 37. BD ( 1) C 2- H 37 1.98355 -0.60560 83(v),77(v),118(v) 38. BD ( 1) C 2- H 38 1.97539 -0.60110 76(v),82(v),120(v) 39. BD ( 1) C 3- C 4 1.98540 -0.65538 81(v),89(v),128(v),87(g) 160(v),84(g) 40. BD ( 1) C 3- H 35 1.98121 -0.59365 80(v),86(v) 41. BD ( 1) C 3- H 36 1.96947 -0.58840 85(v),75(v) 42. BD ( 1) C 4- C 5 1.91192 -0.63138 92(v),99(v),91(v),116(v) 208(v),84(v),283(v),138(v) 168(v),88(g),89(g) 43. BD ( 1) C 4- H 33 1.98262 -0.60476 83(v),90(v),103(r),158(v) 44. BD ( 1) C 4- H 34 1.97189 -0.60190 79(v),88(v),92(r),139(v) 45. BD ( 1) C 5- C 6 1.97455 -0.73298 178(v),118(v),94(v),117(v) 87(v),148(v),284(v),91(g) 209(v),76(g),102(v),89(g) 90(g),78(v) 46. BD ( 1) C 5- C 10 1.97072 -0.63971 76(v),82(v),100(v),115(v) 106(v),149(v),90(g),219(v) 88(g),85(g),198(v),170(v) 102(g) 47. BD ( 1) C 5- C 29 1.94784 -0.65195 92(v),91(v),86(v),168(v) 208(v),89(g),103(v),148(v) 85(g),88(g) 48. BD ( 1) C 6- C 7 1.98192 -0.78702 158(v),118(v),188(v),88(g) 98(v),93(g),189(v),90(v) 94(g),76(g),77(v) 49. BD ( 1) C 6-Br 28 1.88077 -0.50154 95(g),75(v),85(v),179(v) 94(v),93(v),92(g),271(g) 90(v) 50. BD ( 1) C 7- C 8 1.98412 -0.72708 76(v),100(v),169(v),198(v) 91(g),94(g),96(g),170(v) 98(g) 51. BD ( 1) C 7- H 27 1.98054 -0.68456 88(v),96(v),169(v),92(v) 189(v) 52. BD ( 1) C 7-Br 28 1.93003 -0.61335 92(g),97(v),189(v),95(g) 88(v) 53. BD ( 1) C 8- C 9 1.97666 -0.65265 94(v),102(v),110(v),253(v) 180(v),208(v),98(g),97(g) 100(g) 54. BD ( 1) C 8- H 25 1.94752 -0.61213 95(v),101(v),200(v) 55. BD ( 1) C 8- H 26 1.97294 -0.61338 91(v),99(v),95(v) 56. BD ( 1) C 9- C 10 1.97346 -0.63366 98(v),104(v),252(v),188(v) 114(v),218(v),85(v),102(g) 100(g),160(v) 57. BD ( 1) C 9- C 18 1.97411 -0.62253 89(v),93(v),190(v),112(v) 242(v),99(g),101(g),96(g) 210(v) 58. BD ( 1) C 9- H 24 1.97081 -0.58666 97(v),113(v),103(v),208(v) 252(v) 59. BD ( 1) C 10- C 11 1.97798 -0.62517 96(v),88(v),107(v),230(v) 199(v),99(g),159(v),103(g) 89(g),106(g) 60. BD ( 1) C 10- H 23 1.97137 -0.58271 101(v),105(v),90(v),159(v) 61. BD ( 1) C 11- H 12 1.98126 -0.57348 99(v),109(v),231(v) 62. BD ( 1) C 11- H 13 1.98121 -0.57139 108(v),103(v) 63. BD ( 1) C 11- C 14 1.98191 -0.61117 89(v),112(v),242(v),210(v) 102(g),104(g),105(g) 64. BD ( 1) C 14- H 15 1.98029 -0.55450 102(v),110(v),220(v) 65. BD ( 1) C 14- H 16 1.98167 -0.55612 105(v),111(v) 66. BD ( 1) C 14- C 17 1.98466 -0.60472 114(v),104(v),252(v),218(v) 107(g),112(g) 67. BD ( 1) C 17- C 18 1.98390 -0.61075 96(v),107(v),230(v),199(v) 114(g),100(g) 68. BD ( 1) C 17- H 21 1.98129 -0.55456 113(v),108(v) 69. BD ( 1) C 17- H 22 1.98007 -0.55316 100(v),106(v),254(v) 70. BD ( 1) C 18- H 19 1.98170 -0.56735 101(v),111(v) 71. BD ( 1) C 18- H 20 1.98110 -0.56716 99(v),109(v),243(v) 72. BD ( 1) C 29- H 30 1.98889 -0.60840 89(v) 73. BD ( 1) C 29- H 31 1.98708 -0.60343 85(v),158(v) 74. BD ( 1) C 29- H 32 1.98525 -0.60104 88(v) ------ non-Lewis ---------------------------------- 75. BD*( 1) C 1- C 2 0.01831 0.20449 76. BD*( 1) C 1- C 6 0.02131 0.23145 77. BD*( 1) C 1- H 39 0.01347 0.29997 78. BD*( 1) C 1- H 40 0.01019 0.30777 79. BD*( 1) C 2- C 3 0.01185 0.25198 80. BD*( 1) C 2- H 37 0.01340 0.31605 81. BD*( 1) C 2- H 38 0.00902 0.34015 82. BD*( 1) C 3- C 4 0.01207 0.25883 83. BD*( 1) C 3- H 35 0.01398 0.32902 84. BD*( 1) C 3- H 36 0.00941 0.34055 85. BD*( 1) C 4- C 5 0.02898 0.16754 86. BD*( 1) C 4- H 33 0.01265 0.31182 87. BD*( 1) C 4- H 34 0.01077 0.33292 88. BD*( 1) C 5- C 6 0.03588 0.23300 89. BD*( 1) C 5- C 10 0.03217 0.20800 90. BD*( 1) C 5- C 29 0.01878 0.20418 91. BD*( 1) C 6- C 7 0.02590 0.23248 92. BD*( 1) C 6-Br 28 0.26040 -0.25398 93. BD*( 1) C 7- C 8 0.01930 0.24303 94. BD*( 1) C 7- H 27 0.01707 0.30796 95. BD*( 1) C 7-Br 28 0.15482 -0.18033 96. BD*( 1) C 8- C 9 0.01832 0.24757 97. BD*( 1) C 8- H 25 0.01646 0.28801 98. BD*( 1) C 8- H 26 0.01119 0.31679 99. BD*( 1) C 9- C 10 0.02666 0.24847 100. BD*( 1) C 9- C 18 0.01866 0.26470 101. BD*( 1) C 9- H 24 0.02395 0.32115 102. BD*( 1) C 10- C 11 0.01805 0.25828 103. BD*( 1) C 10- H 23 0.02118 0.30967 104. BD*( 1) C 11- H 12 0.01067 0.34723 105. BD*( 1) C 11- H 13 0.01505 0.33690 106. BD*( 1) C 11- C 14 0.01225 0.28554 107. BD*( 1) C 14- H 15 0.00936 0.37439 108. BD*( 1) C 14- H 16 0.01443 0.35230 109. BD*( 1) C 14- C 17 0.01335 0.29157 110. BD*( 1) C 17- C 18 0.01200 0.28935 111. BD*( 1) C 17- H 21 0.01426 0.35418 112. BD*( 1) C 17- H 22 0.00939 0.37646 113. BD*( 1) C 18- H 19 0.01533 0.33528 114. BD*( 1) C 18- H 20 0.01027 0.35483 115. BD*( 1) C 29- H 30 0.00582 0.32927 116. BD*( 1) C 29- H 31 0.00649 0.32468 117. BD*( 1) C 29- H 32 0.00621 0.33378 118. RY ( 1) C 1 0.00596 0.88750 119. RY ( 2) C 1 0.00144 0.74418 120. RY ( 3) C 1 0.00080 0.97505 121. RY ( 4) C 1 0.00051 1.28241 122. RY ( 5) C 1 0.00023 1.78390 123. RY ( 6) C 1 0.00017 1.90997 124. RY ( 7) C 1 0.00008 2.02221 125. RY ( 8) C 1 0.00003 1.97050 126. RY ( 9) C 1 0.00001 2.06891 127. RY (10) C 1 0.00000 3.38469 128. RY ( 1) C 2 0.00416 0.99391 129. RY ( 2) C 2 0.00139 0.84054 130. RY ( 3) C 2 0.00075 0.72298 131. RY ( 4) C 2 0.00032 1.73869 132. RY ( 5) C 2 0.00018 1.76230 133. RY ( 6) C 2 0.00009 1.88671 134. RY ( 7) C 2 0.00002 1.97235 135. RY ( 8) C 2 0.00001 1.72343 136. RY ( 9) C 2 0.00001 2.27374 137. RY (10) C 2 0.00000 3.13688 138. RY ( 1) C 3 0.00365 0.99329 139. RY ( 2) C 3 0.00152 0.84143 140. RY ( 3) C 3 0.00098 0.62519 141. RY ( 4) C 3 0.00026 1.84373 142. RY ( 5) C 3 0.00017 1.83425 143. RY ( 6) C 3 0.00007 2.04156 144. RY ( 7) C 3 0.00003 1.87908 145. RY ( 8) C 3 0.00001 2.23042 146. RY ( 9) C 3 0.00001 1.70033 147. RY (10) C 3 0.00000 3.20095 148. RY ( 1) C 4 0.00437 1.00274 149. RY ( 2) C 4 0.00213 0.81836 150. RY ( 3) C 4 0.00106 1.22317 151. RY ( 4) C 4 0.00068 1.29754 152. RY ( 5) C 4 0.00022 1.83623 153. RY ( 6) C 4 0.00008 1.79444 154. RY ( 7) C 4 0.00002 1.86599 155. RY ( 8) C 4 0.00001 2.33708 156. RY ( 9) C 4 0.00001 1.86673 157. RY (10) C 4 0.00000 3.38033 158. RY ( 1) C 5 0.00507 0.98999 159. RY ( 2) C 5 0.00267 0.94249 160. RY ( 3) C 5 0.00223 0.94353 161. RY ( 4) C 5 0.00056 1.95475 162. RY ( 5) C 5 0.00042 1.82265 163. RY ( 6) C 5 0.00036 1.99104 164. RY ( 7) C 5 0.00024 2.09357 165. RY ( 8) C 5 0.00018 2.00872 166. RY ( 9) C 5 0.00007 2.04800 167. RY (10) C 5 0.00002 3.89243 168. RY ( 1) C 6 0.01052 0.71537 169. RY ( 2) C 6 0.00383 0.95197 170. RY ( 3) C 6 0.00315 1.03828 171. RY ( 4) C 6 0.00136 1.19646 172. RY ( 5) C 6 0.00059 1.70814 173. RY ( 6) C 6 0.00050 1.96206 174. RY ( 7) C 6 0.00045 1.85609 175. RY ( 8) C 6 0.00026 1.92153 176. RY ( 9) C 6 0.00003 2.08788 177. RY (10) C 6 0.00001 3.92954 178. RY ( 1) C 7 0.00554 0.83423 179. RY ( 2) C 7 0.00367 0.74691 180. RY ( 3) C 7 0.00246 0.82923 181. RY ( 4) C 7 0.00077 1.46155 182. RY ( 5) C 7 0.00065 1.54805 183. RY ( 6) C 7 0.00036 1.86154 184. RY ( 7) C 7 0.00019 1.86200 185. RY ( 8) C 7 0.00008 1.99822 186. RY ( 9) C 7 0.00002 1.80644 187. RY (10) C 7 0.00001 3.62621 188. RY ( 1) C 8 0.00433 0.92805 189. RY ( 2) C 8 0.00292 0.60840 190. RY ( 3) C 8 0.00196 0.88143 191. RY ( 4) C 8 0.00039 1.46397 192. RY ( 5) C 8 0.00017 1.80114 193. RY ( 6) C 8 0.00012 1.85061 194. RY ( 7) C 8 0.00006 2.36339 195. RY ( 8) C 8 0.00003 1.93981 196. RY ( 9) C 8 0.00001 2.05090 197. RY (10) C 8 0.00001 3.32284 198. RY ( 1) C 9 0.00427 1.02536 199. RY ( 2) C 9 0.00335 0.95771 200. RY ( 3) C 9 0.00196 0.85765 201. RY ( 4) C 9 0.00042 1.79094 202. RY ( 5) C 9 0.00031 1.93994 203. RY ( 6) C 9 0.00025 2.13528 204. RY ( 7) C 9 0.00008 1.91844 205. RY ( 8) C 9 0.00006 2.13120 206. RY ( 9) C 9 0.00004 1.70646 207. RY (10) C 9 0.00001 3.76412 208. RY ( 1) C 10 0.00569 1.05576 209. RY ( 2) C 10 0.00318 0.93328 210. RY ( 3) C 10 0.00265 1.05391 211. RY ( 4) C 10 0.00069 1.73182 212. RY ( 5) C 10 0.00033 1.90774 213. RY ( 6) C 10 0.00029 1.87506 214. RY ( 7) C 10 0.00007 2.05224 215. RY ( 8) C 10 0.00004 2.01656 216. RY ( 9) C 10 0.00002 2.08421 217. RY (10) C 10 0.00001 3.81952 218. RY ( 1) C 11 0.00409 1.02338 219. RY ( 2) C 11 0.00222 0.86114 220. RY ( 3) C 11 0.00086 0.99970 221. RY ( 4) C 11 0.00036 1.71192 222. RY ( 5) C 11 0.00021 1.84926 223. RY ( 6) C 11 0.00009 1.66076 224. RY ( 7) C 11 0.00003 1.99058 225. RY ( 8) C 11 0.00002 2.23373 226. RY ( 9) C 11 0.00001 2.34348 227. RY (10) C 11 0.00000 3.08603 228. RY ( 1) H 12 0.00107 0.61622 229. RY ( 1) H 13 0.00165 0.62736 230. RY ( 1) C 14 0.00396 1.03654 231. RY ( 2) C 14 0.00141 0.91644 232. RY ( 3) C 14 0.00080 0.70804 233. RY ( 4) C 14 0.00028 1.79296 234. RY ( 5) C 14 0.00019 1.81641 235. RY ( 6) C 14 0.00009 2.04876 236. RY ( 7) C 14 0.00003 2.03254 237. RY ( 8) C 14 0.00001 2.04802 238. RY ( 9) C 14 0.00000 2.10899 239. RY (10) C 14 0.00000 3.02774 240. RY ( 1) H 15 0.00096 0.56207 241. RY ( 1) H 16 0.00158 0.58609 242. RY ( 1) C 17 0.00388 1.03213 243. RY ( 2) C 17 0.00142 0.91314 244. RY ( 3) C 17 0.00081 0.69477 245. RY ( 4) C 17 0.00026 1.84961 246. RY ( 5) C 17 0.00019 1.81236 247. RY ( 6) C 17 0.00008 2.03001 248. RY ( 7) C 17 0.00003 1.98052 249. RY ( 8) C 17 0.00001 1.95638 250. RY ( 9) C 17 0.00000 2.24363 251. RY (10) C 17 0.00000 3.01768 252. RY ( 1) C 18 0.00436 1.02814 253. RY ( 2) C 18 0.00226 0.81592 254. RY ( 3) C 18 0.00086 0.92625 255. RY ( 4) C 18 0.00036 1.66199 256. RY ( 5) C 18 0.00020 1.82382 257. RY ( 6) C 18 0.00009 1.87278 258. RY ( 7) C 18 0.00002 2.11931 259. RY ( 8) C 18 0.00001 2.03674 260. RY ( 9) C 18 0.00000 1.95680 261. RY (10) C 18 0.00000 3.39090 262. RY ( 1) H 19 0.00169 0.58972 263. RY ( 1) H 20 0.00114 0.56285 264. RY ( 1) H 21 0.00156 0.58579 265. RY ( 1) H 22 0.00095 0.56410 266. RY ( 1) H 23 0.00242 0.64017 267. RY ( 1) H 24 0.00223 0.59082 268. RY ( 1) H 25 0.00152 0.55169 269. RY ( 1) H 26 0.00123 0.52556 270. RY ( 1) H 27 0.00135 0.43554 271. RY ( 1)Br 28 0.00196 0.46272 272. RY ( 2)Br 28 0.00103 0.48103 273. RY ( 3)Br 28 0.00086 0.40169 274. RY ( 4)Br 28 0.00024 1.09356 275. RY ( 5)Br 28 0.00019 0.63272 276. RY ( 6)Br 28 0.00014 2.26388 277. RY ( 7)Br 28 0.00005 0.39348 278. RY ( 8)Br 28 0.00004 5.99077 279. RY ( 9)Br 28 0.00002 0.69352 280. RY (10)Br 28 0.00001 0.67028 281. RY (11)Br 28 0.00000 48.07281 282. RY (12)Br 28 0.00000 28.20032 283. RY ( 1) C 29 0.00255 0.77119 284. RY ( 2) C 29 0.00215 0.77531 285. RY ( 3) C 29 0.00077 1.07027 286. RY ( 4) C 29 0.00012 0.97124 287. RY ( 5) C 29 0.00005 1.88048 288. RY ( 6) C 29 0.00003 1.78474 289. RY ( 7) C 29 0.00002 1.87782 290. RY ( 8) C 29 0.00001 1.87434 291. RY ( 9) C 29 0.00001 2.11086 292. RY (10) C 29 0.00000 3.66962 293. RY ( 1) H 30 0.00060 0.61875 294. RY ( 1) H 31 0.00072 0.58920 295. RY ( 1) H 32 0.00057 0.60475 296. RY ( 1) H 33 0.00144 0.57665 297. RY ( 1) H 34 0.00094 0.57883 298. RY ( 1) H 35 0.00123 0.57860 299. RY ( 1) H 36 0.00092 0.53531 300. RY ( 1) H 37 0.00148 0.53215 301. RY ( 1) H 38 0.00081 0.51787 302. RY ( 1) H 39 0.00123 0.57456 303. RY ( 1) H 40 0.00115 0.52833 ------------------------------- Total Lewis 146.75924 ( 99.1616%) Valence non-Lewis 1.05909 ( 0.7156%) Rydberg non-Lewis 0.18167 ( 0.1228%) ------------------------------- Total unit 1 148.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 13 initial TOPO matrices: NLS = 1; NBI = 12; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 12/13 0.06122936 12 17 -1 94 0 1.168 0.993 2 82/212 0.05876180 89 457 0 99 0 0.120 0.043 3 91/304 0.05866994 56 109 -15 306 0 0.023 0.008 QPNRT(91/304): D(0)=0.06401732; D(w)=0.05866994; dbmax=0.023; dbrms=0.008 Timing(sec): search=32.98; Gram matrix=7.26; minimize=0.53; other=2.11 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 1 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 2 0 0 0 1 0 0 0 0 0 0 0 6. C 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 9. C 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 10. C 0 0 0 0 1 0 0 0 1 0 1 0 0 0 0 0 0 11. C 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 14. C 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 17. C 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 18. C 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 23. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 27. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 28. Br 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 29. C 0 0 0 0 1 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 0 0 31. H 0 0 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 0 0 33. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 34. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 35. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40. 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 33 34 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 0 0 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 0 0 4. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 5. C 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 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 1 1 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 9. C 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 10. C 0 0 0 0 0 1 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 0 0 12. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. C 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 18. C 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 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 0 27. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. Br 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 29. C 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 30. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 31. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 32. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 33. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 35 36 37 38 39 40 ---- --- --- --- --- --- --- 1. C 0 0 0 0 1 1 2. C 0 0 1 1 0 0 3. C 1 1 0 0 0 0 4. C 0 0 0 0 0 0 5. C 0 0 0 0 0 0 6. C 0 0 0 0 0 0 7. C 0 0 0 0 0 0 8. C 0 0 0 0 0 0 9. C 0 0 0 0 0 0 10. C 0 0 0 0 0 0 11. C 0 0 0 0 0 0 12. H 0 0 0 0 0 0 13. H 0 0 0 0 0 0 14. C 0 0 0 0 0 0 15. H 0 0 0 0 0 0 16. H 0 0 0 0 0 0 17. C 0 0 0 0 0 0 18. C 0 0 0 0 0 0 19. H 0 0 0 0 0 0 20. H 0 0 0 0 0 0 21. H 0 0 0 0 0 0 22. H 0 0 0 0 0 0 23. H 0 0 0 0 0 0 24. H 0 0 0 0 0 0 25. H 0 0 0 0 0 0 26. H 0 0 0 0 0 0 27. H 0 0 0 0 0 0 28. Br 0 0 0 0 0 0 29. C 0 0 0 0 0 0 30. H 0 0 0 0 0 0 31. H 0 0 0 0 0 0 32. H 0 0 0 0 0 0 33. H 0 0 0 0 0 0 34. H 0 0 0 0 0 0 35. H 0 0 0 0 0 0 36. H 0 0 0 0 0 0 37. H 0 0 0 0 0 0 38. H 0 0 0 0 0 0 39. H 0 0 0 0 0 0 40. H 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 7.63 2 5.05 C 4- C 5, ( C 5- C 6), C 6-Br 28, C 7- C 8, ( C 7-Br 28), ( C 8- H 25) 3 4.91 ( C 1- C 2), C 1- C 6, C 4- C 5, ( C 5- C 6) 4 3.29 C 4- C 5, ( C 5- C 29) 5 2.67 ( C 5- C 6), C 5- C 29, C 6- C 7, ( C 7-Br 28), ( C 29- H 31), C 4 6 2.54 C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7-Br 28), C 8- C 9, ( C 8- H 25), ( C 9- H 24), H 25 7 2.13 C 4- C 5, ( C 5- C 6), ( C 6- C 7), C 6-Br 28, C 7- C 8, ( C 8- H 26), C 6, (Br 28) 8 1.95 C 1- C 2, ( C 1- H 39), ( C 2- H 37), C 4- C 5, ( C 5- C 6), C 6-Br 28, (Br 28), H 37 9 1.84 C 3- C 4, ( C 3- H 35), C 4- C 5, ( C 4- H 33), ( C 5- C 6), C 6-Br 28, (Br 28), H 33 10 1.63 C 4- C 5, ( C 5- C 6), C 6-Br 28, C 10- C 11, ( C 10- H 23), ( C 11- H 13), H 23, (Br 28) 11 1.62 C 4- C 5, ( C 5- C 6), C 6-Br 28, C 17- C 18, ( C 17- H 21), ( C 18- H 19), H 19, (Br 28) 12 1.58 C 1- C 2, ( C 1- H 39), ( C 2- H 37), C 4- C 5, ( C 5- C 6), C 6-Br 28, (Br 28), H 39 13 1.54 C 4- C 5, ( C 5- C 6), C 6-Br 28, C 9- C 10, ( C 9- H 24), ( C 10- H 23), H 24, (Br 28) 14 1.50 C 4- C 5, C 4- C 5, ( C 4- H 33), ( C 5- C 6), ( C 5- C 29), C 6-Br 28, (Br 28), C 29 15 1.50 C 4- C 5, ( C 5- C 6), C 6-Br 28, C 9- C 18, ( C 9- H 24), ( C 18- H 19), H 24, (Br 28) 16 1.45 C 2- C 3, ( C 2- H 37), ( C 3- H 35), C 4- C 5, ( C 5- C 6), C 6-Br 28, (Br 28), H 35 17 1.45 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 11- H 13), C 11- C 14, ( C 14- H 16), H 13, (Br 28) 18 1.41 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 19 1.40 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 14- H 16), C 14- C 17, ( C 17- H 21), H 21, (Br 28) 20 1.38 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 9- C 10), C 10- C 11, ( C 11- H 12), C 9, (Br 28) 21 1.37 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11, (Br 28) 22 1.31 ( C 2- C 3), C 3- C 4, C 4- C 5, ( C 4- H 34), ( C 5- C 6), C 6-Br 28, C 2, (Br 28) 23 1.30 ( C 1- C 6), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7-Br 28), C 8 24 1.29 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 9- C 10), C 9- C 18, ( C 18- H 20), C 10, (Br 28) 25 1.28 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 7- C 8), C 8- C 9, ( C 9- C 18), C 18, (Br 28) 26 1.27 ( C 1- C 2), C 2- C 3, ( C 3- H 36), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7-Br 28), H 36 27 1.25 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 14- H 16), C 14- C 17, ( C 17- H 21), H 16, (Br 28) 28 1.16 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 11- H 13), C 11- C 14, ( C 14- H 16), H 16, (Br 28) 29 1.15 C 1- C 2, ( C 1- C 6), ( C 2- H 38), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7-Br 28), C 6 30 1.12 C 4- C 5, ( C 5- C 6), ( C 5- C 10), C 6-Br 28, C 10- C 11, ( C 11- C 14), C 14, (Br 28) 31 1.12 C 4- C 5, ( C 5- C 6), ( C 5- C 10), C 5- C 29, C 6-Br 28, ( C 29- H 30), C 10, (Br 28) 32 1.11 C 4- C 5, ( C 5- C 6), C 6-Br 28, C 17- C 18, ( C 17- H 21), ( C 18- H 19), H 21, (Br 28) 33 1.09 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 8- C 9), C 9- C 18, ( C 17- C 18), C 17, (Br 28) 34 1.07 C 4- C 5, ( C 5- C 6), ( C 5- C 10), C 6-Br 28, C 9- C 10, ( C 9- C 18), C 5, (Br 28) 35 1.05 C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- C 29, C 6- C 7, ( C 7-Br 28), ( C 29- H 32), C 6 36 1.04 C 4- C 5, ( C 5- C 6), C 6-Br 28, C 10- C 11, ( C 10- H 23), ( C 11- H 13), H 13, (Br 28) 37 1.01 C 2- C 3, ( C 2- H 38), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6-Br 28, C 4, (Br 28) 38 1.00 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 8- C 9), C 9- C 18, ( C 17- C 18), C 8, (Br 28) 39 1.00 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 14- C 17), C 17- C 18, ( C 18- H 20), C 14, (Br 28) 40 0.99 C 3- C 4, ( C 3- H 35), C 4- C 5, ( C 4- H 33), ( C 5- C 6), C 6-Br 28, (Br 28), H 35 41 0.99 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 11- H 12), C 11- C 14, ( C 14- C 17), C 17, (Br 28) 42 0.99 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 11- C 14), C 14- C 17, ( C 17- H 22), C 11, (Br 28) 43 0.98 C 1- C 6, ( C 1- H 40), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6-Br 28, C 5, (Br 28) 44 0.97 C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 27), ( C 7-Br 28), C 5 45 0.96 ( C 1- C 6), C 4- C 5, ( C 5- C 10), C 6- C 7, ( C 7-Br 28), C 1 46 0.95 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 9- C 18), C 17- C 18, ( C 17- H 22), H 22, (Br 28) 47 0.92 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 10- C 11), C 11- C 14, ( C 14- H 15), H 15, (Br 28) 48 0.89 ( C 1- C 6), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7-Br 28), C 1 49 0.84 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 14- H 15), C 14- C 17, ( C 17- C 18), C 18, (Br 28) 50 0.83 C 4- C 5, ( C 5- C 29), ( C 6- C 7), C 6-Br 28, C 7, (Br 28) 51 0.83 C 4- C 5, ( C 5- C 6), C 6-Br 28, C 9- C 10, ( C 9- H 24), ( C 10- H 23), H 23, (Br 28) 52 0.82 C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- C 29, C 6-Br 28, ( C 29- H 32), C 6, (Br 28) 53 0.79 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 11- C 14), C 14- C 17, ( C 17- H 22), H 22, (Br 28) 54 0.77 C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7-Br 28), C 8- C 9, ( C 9- C 18), C 7 55 0.76 C 4- C 5, ( C 5- C 6), C 6-Br 28, C 8- C 9, ( C 8- H 26), ( C 9- C 10), H 26, (Br 28) 56 0.70 C 1- C 6, ( C 1- H 39), C 4- C 5, ( C 5- C 6), ( C 6- C 7), C 6-Br 28, C 7, (Br 28) 57 0.68 C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- C 10, C 6- C 7, ( C 7-Br 28), ( C 10- C 11), C 6 58 0.67 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 11- H 12), C 11- C 14, ( C 14- C 17), H 12, (Br 28) 59 0.67 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8, (Br 28) 60 0.67 ( C 2- C 3), C 3- C 4, C 4- C 5, ( C 4- H 34), ( C 5- C 6), C 6-Br 28, (Br 28), H 34 61 0.66 C 3- C 4, ( C 3- H 36), ( C 5- C 6), C 6- C 7, ( C 7-Br 28), H 36 62 0.65 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 14- H 15), C 14- C 17, ( C 17- C 18), H 15, (Br 28) 63 0.64 C 2- C 3, ( C 2- H 37), ( C 3- H 35), C 4- C 5, ( C 5- C 6), C 6-Br 28, (Br 28), H 37 64 0.64 C 1- C 2, ( C 1- H 40), ( C 2- C 3), C 4- C 5, ( C 5- C 6), C 6-Br 28, C 3, (Br 28) 65 0.57 C 4- C 5, ( C 5- C 6), C 6-Br 28, C 9- C 18, ( C 9- H 24), ( C 18- H 19), H 19, (Br 28) 66 0.57 C 4- C 5, ( C 5- C 6), ( C 5- C 10), C 6-Br 28, C 10- C 11, ( C 11- C 14), C 5, (Br 28) 67 0.55 ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 10), C 6-Br 28, C 10, (Br 28) 68 0.55 ( C 2- C 3), C 3- C 4 69 0.55 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 14- C 17), C 17- C 18, ( C 18- H 20), H 20, (Br 28) 70 0.53 C 4- C 5, C 4- C 5, ( C 4- H 34), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7-Br 28), C 6 71 0.53 C 1- C 2, ( C 1- H 40), ( C 2- C 3), C 4- C 5, ( C 5- C 6), C 6-Br 28, (Br 28), H 40 72 0.52 C 4- C 5, ( C 5- C 6), C 5- C 10, ( C 5- C 29), C 6-Br 28, ( C 10- H 23), (Br 28), C 29 73 0.50 C 2- C 3, ( C 2- H 38), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6-Br 28, (Br 28), H 38 74 0.45 C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- C 10, C 6-Br 28, ( C 10- C 11), C 6, (Br 28) 75 0.43 C 4- C 5, ( C 5- C 6), C 6-Br 28, C 7- C 8, ( C 7- H 27), ( C 8- C 9), H 27, (Br 28) 76 0.42 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 9- C 10), C 9- C 18, ( C 18- H 20), H 20, (Br 28) 77 0.39 C 4- C 5, ( C 5- C 6), ( C 5- C 10), C 5- C 29, C 6-Br 28, ( C 29- H 30), (Br 28), H 30 78 0.37 C 3- C 4, ( C 3- H 35), C 4- C 5, ( C 4- H 33), ( C 5- C 6), C 6- C 7, ( C 7-Br 28), H 33 79 0.33 C 4- C 5, ( C 5- C 6), C 6-Br 28, ( C 9- C 10), C 10- C 11, ( C 11- H 12), H 12, (Br 28) 80 0.32 C 4- C 5, ( C 5- C 6), ( C 5- C 10), C 6-Br 28, C 9- C 10, ( C 9- C 18), C 18, (Br 28) 81 0.30 C 4- C 5, C 4- C 5, ( C 4- H 34), ( C 5- C 6), ( C 5- C 6), C 6-Br 28, C 6, (Br 28) 82 0.30 C 4- C 5, ( C 5- C 6), C 6-Br 28, C 7- C 8, ( C 7- H 27), ( C 8- C 9), C 9, (Br 28) 83 0.30 ( C 1- C 6), C 4- C 5, ( C 5- C 10), C 6- C 7, ( C 7-Br 28), C 10 84 0.18 C 4- C 5, ( C 5- C 6), C 6-Br 28, C 8- C 9, ( C 8- H 26), ( C 9- C 10), C 10, (Br 28) 85 0.16 C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7-Br 28), C 10- C 11, ( C 10- H 23), ( C 11- H 13), H 23 86 0.16 C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7-Br 28), C 17- C 18, ( C 17- H 21), ( C 18- H 19), H 19 others 0.28 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0185 0.9826 0.0000 0.0000 0.0000 1.0340 0.0000 0.0000 0.0000 c --- 0.9078 0.0000 0.0000 0.0000 0.9199 0.0000 0.0000 0.0000 i --- 0.0748 0.0000 0.0000 0.0000 0.1142 0.0000 0.0000 0.0000 2. C t 0.9826 0.0131 1.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9078 --- 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0748 --- 0.0430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0259 0.0068 1.0288 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9829 --- 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0430 --- 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0288 0.0368 0.9143 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9855 --- 0.8381 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0433 --- 0.0762 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.9143 0.0359 1.0775 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8381 --- 0.9497 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0762 --- 0.1278 0.0000 0.0000 0.0000 6. C t 1.0340 0.0000 0.0000 0.0000 1.0775 0.0712 1.1608 0.0000 0.0000 c 0.9199 0.0000 0.0000 0.0000 0.9497 --- 1.0946 0.0000 0.0000 i 0.1142 0.0000 0.0000 0.0000 0.1278 --- 0.0662 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.1608 0.0231 1.0367 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.0946 --- 0.9170 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0662 --- 0.1197 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0367 0.0297 1.0066 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9170 --- 0.9601 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1197 --- 0.0464 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0066 0.0168 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9601 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0464 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.9520 0.0000 0.0000 0.0000 1.0154 c 0.0000 0.0000 0.0000 0.0000 0.8922 0.0000 0.0000 0.0000 0.9918 i 0.0000 0.0000 0.0000 0.0000 0.0598 0.0000 0.0000 0.0000 0.0235 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. 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 13. 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 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. 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 1.0151 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9491 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0660 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. 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 21. 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 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 0.9290 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6885 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2405 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9242 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6734 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2508 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9693 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6923 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2770 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9827 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6749 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3078 0.0000 0.0000 28. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 0.6564 0.7839 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.2709 0.6275 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.3855 0.1564 0.0000 0.0000 29. C t 0.0000 0.0000 0.0000 0.0000 0.9990 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.8868 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1123 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 33. H t 0.0000 0.0000 0.0000 0.9530 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7144 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 34. H t 0.0000 0.0000 0.0000 0.9718 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7055 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2663 0.0000 0.0000 0.0000 0.0000 0.0000 35. H t 0.0000 0.0000 0.9470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. H t 0.0000 0.0000 0.9808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H t 0.0000 0.9437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. H t 0.0000 0.9734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H t 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. H t 0.9786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2703 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. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0598 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. C t 1.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0151 c 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9491 i 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0660 10. C t 0.0353 1.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 1.0207 0.0236 0.9663 0.9455 1.0180 0.0000 0.0000 0.0000 0.0000 c 0.9588 --- 0.7286 0.7164 0.9688 0.0000 0.0000 0.0000 0.0000 i 0.0618 --- 0.2377 0.2291 0.0492 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9663 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7286 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2377 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9455 0.0000 0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7164 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2291 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 1.0180 0.0000 0.0000 0.0212 0.9750 0.9474 1.0272 0.0000 c 0.0000 0.9688 0.0000 0.0000 --- 0.7216 0.7214 0.9983 0.0000 i 0.0000 0.0492 0.0000 0.0000 --- 0.2534 0.2260 0.0289 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.9750 0.0156 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7216 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2534 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.9474 0.0000 0.0242 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7214 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2260 0.0000 --- 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 1.0272 0.0000 0.0000 0.0207 1.0181 c 0.0000 0.0000 0.0000 0.0000 0.9983 0.0000 0.0000 --- 0.9760 i 0.0000 0.0000 0.0000 0.0000 0.0289 0.0000 0.0000 --- 0.0421 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0181 0.0244 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9760 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0421 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9500 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7234 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2266 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9675 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7205 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2470 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9446 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7186 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2260 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9727 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7193 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2534 0.0000 23. H t 0.9419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2357 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. Br 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. 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 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 33. 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 34. 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 35. 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 36. 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 37. 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 38. 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 39. 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 40. 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. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9827 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6749 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3078 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9242 0.9693 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6734 0.6923 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2508 0.2770 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9290 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6885 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2405 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 0.0000 0.9419 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7061 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2357 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. 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 13. 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 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. C t 0.0000 0.0000 0.9446 0.9727 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7186 0.7193 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2260 0.2534 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 0.9500 0.9675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7234 0.7205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2266 0.2470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0235 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 20. H t 0.0000 0.0097 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 21. H t 0.0000 0.0000 0.0251 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 22. H t 0.0000 0.0000 0.0000 0.0175 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 23. H t 0.0000 0.0000 0.0000 0.0000 0.0262 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 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0316 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 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0254 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 0.0076 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 0.0046 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. Br 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. 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 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 33. 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 34. 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 35. 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 36. 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 37. 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 38. 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 39. 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 40. 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 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 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. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9470 0.9808 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7097 0.7111 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2374 0.2697 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9530 0.9718 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7144 0.7055 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2385 0.2663 0.0000 0.0000 5. C t 0.0000 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.6564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.2709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.7839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1564 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. 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 10. 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 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. 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 13. 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 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. 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. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. 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 21. 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 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. Br t 2.3940 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 29. C t 0.0000 0.0203 0.9848 0.9733 0.9813 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.7435 0.7249 0.7222 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.2413 0.2485 0.2590 0.0000 0.0000 0.0000 0.0000 30. H t 0.0000 0.9848 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7435 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2413 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H t 0.0000 0.9733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7249 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2485 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 32. H t 0.0000 0.9813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7222 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2590 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 33. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 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 34. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 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 35. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0244 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 36. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0192 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 --- 37. 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 38. 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 39. 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 40. 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 37 38 39 40 ---- ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.9577 0.9786 c 0.0000 0.0000 0.6842 0.7083 i 0.0000 0.0000 0.2735 0.2703 2. C t 0.9437 0.9734 0.0000 0.0000 c 0.7077 0.7036 0.0000 0.0000 i 0.2360 0.2698 0.0000 0.0000 3. C t 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 4. C t 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 5. C t 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 6. C t 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 7. C t 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 8. C t 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 9. C t 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 10. C t 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 11. C t 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 12. H t 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 13. H t 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 14. C t 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 15. H t 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 16. H t 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 17. C t 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 18. C t 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 19. H t 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 20. H t 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 21. H t 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 22. H t 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 23. H t 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 24. H t 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 25. H t 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 26. H t 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 27. H t 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 28. Br t 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. C t 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 30. H t 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 0.0000 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 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 33. H t 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 34. H t 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 35. H t 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 36. H t 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 37. H t 0.0260 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 38. H t 0.0000 0.0050 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 39. H t 0.0000 0.0000 0.0158 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 40. H t 0.0000 0.0000 0.0000 0.0053 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9529 3.2202 0.7327 7.9426 2. C 3.9256 3.3021 0.6235 7.8774 3. C 3.9824 3.3891 0.5933 7.9784 4. C 3.8678 3.2435 0.6243 7.8091 5. C 3.9428 3.5668 0.3760 7.9574 6. C 3.9288 3.2351 0.6937 8.0000 7. C 3.9642 3.3140 0.6501 7.9745 8. C 3.9368 3.2428 0.6940 7.9331 9. C 3.9660 3.5896 0.3764 7.9657 10. C 3.9299 3.5490 0.3809 7.9303 11. C 3.9505 3.3727 0.5778 7.9482 12. H 0.9663 0.7286 0.2377 1.9526 13. H 0.9455 0.7164 0.2291 1.9409 14. C 3.9676 3.4101 0.5575 7.9776 15. H 0.9750 0.7216 0.2534 1.9814 16. H 0.9474 0.7214 0.2260 1.9431 17. C 3.9626 3.4122 0.5503 7.9666 18. C 3.9507 3.3690 0.5816 7.9501 19. H 0.9500 0.7234 0.2266 1.9469 20. H 0.9675 0.7205 0.2470 1.9543 21. H 0.9446 0.7186 0.2260 1.9394 22. H 0.9727 0.7193 0.2534 1.9803 23. H 0.9419 0.7061 0.2357 1.9362 24. H 0.9290 0.6885 0.2405 1.9212 25. H 0.9242 0.6734 0.2508 1.8991 26. H 0.9693 0.6923 0.2770 1.9538 27. H 0.9827 0.6749 0.3078 1.9746 28. Br 1.4403 0.8984 0.5419 7.6687 29. C 3.9385 3.0774 0.8611 7.9175 30. H 0.9848 0.7435 0.2413 1.9776 31. H 0.9733 0.7249 0.2485 1.9467 32. H 0.9813 0.7222 0.2590 1.9625 33. H 0.9530 0.7144 0.2385 1.9501 34. H 0.9718 0.7055 0.2663 1.9569 35. H 0.9470 0.7097 0.2374 1.9430 36. H 0.9808 0.7111 0.2697 2.0000 37. H 0.9437 0.7077 0.2360 1.9394 38. H 0.9734 0.7036 0.2698 1.9569 39. H 0.9577 0.6842 0.2735 1.9469 40. H 0.9786 0.7083 0.2703 1.9677 $NRTSTR STR ! Wgt=7.63%; rhoNL=2.27382; D(0)=0.08665 LONE 28 3 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 33 S 4 34 D 5 6 S 5 10 S 5 29 S 6 7 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=5.05%; rhoNL=2.58366; D(0)=0.09236 LONE 28 3 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 D 7 8 S 7 27 S 8 9 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=4.91%; rhoNL=2.31416; D(0)=0.08741 LONE 28 3 END BOND D 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=3.29%; rhoNL=2.34051; D(0)=0.08791 LONE 28 3 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 D 5 6 S 5 10 S 6 7 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=2.67%; rhoNL=3.90927; D(0)=0.11360 LONE 4 1 28 3 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 33 S 4 34 S 5 6 S 5 10 D 5 29 D 6 7 S 7 8 S 7 27 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 32 END END STR ! Wgt=2.54%; rhoNL=4.05509; D(0)=0.11570 LONE 25 1 28 3 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 D 6 7 S 7 8 S 7 27 D 8 9 S 8 26 S 9 10 S 9 18 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=2.13%; rhoNL=2.88472; D(0)=0.09759 LONE 6 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 28 D 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.95%; rhoNL=3.08081; D(0)=0.10085 LONE 28 2 37 1 END BOND D 1 2 S 1 6 S 1 40 S 2 3 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.84%; rhoNL=3.10644; D(0)=0.10127 LONE 28 2 33 1 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 D 3 4 S 3 36 S 4 5 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.63%; rhoNL=3.10080; D(0)=0.10118 LONE 23 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 D 10 11 S 11 12 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.62%; rhoNL=3.10169; D(0)=0.10119 LONE 19 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 D 17 18 S 17 22 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.58%; rhoNL=3.12471; D(0)=0.10157 LONE 28 2 39 1 END BOND D 1 2 S 1 6 S 1 40 S 2 3 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.54%; rhoNL=3.08877; D(0)=0.10098 LONE 24 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 D 9 10 S 9 18 S 10 11 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.50%; rhoNL=2.98063; D(0)=0.09920 LONE 28 2 29 1 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 D 4 5 S 4 34 S 5 6 S 5 10 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.50%; rhoNL=3.10431; D(0)=0.10124 LONE 24 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 D 9 18 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.45%; rhoNL=3.10688; D(0)=0.10128 LONE 28 2 35 1 END BOND S 1 2 S 1 6 S 1 39 S 1 40 D 2 3 S 2 38 S 3 4 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.45%; rhoNL=3.10536; D(0)=0.10125 LONE 13 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 D 11 14 S 14 15 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.41%; rhoNL=3.30605; D(0)=0.10447 LONE 28 3 END BOND D 1 6 S 1 39 S 1 40 D 2 3 S 2 37 S 2 38 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.40%; rhoNL=3.10273; D(0)=0.10121 LONE 21 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 D 14 17 S 17 18 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.38%; rhoNL=2.93880; D(0)=0.09850 LONE 9 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 18 S 9 24 D 10 11 S 10 23 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.37%; rhoNL=3.14892; D(0)=0.10196 LONE 11 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 25 S 8 26 D 9 10 S 9 18 S 9 24 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.31%; rhoNL=2.90154; D(0)=0.09787 LONE 2 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 37 S 2 38 D 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.30%; rhoNL=4.09924; D(0)=0.11633 LONE 8 1 28 3 END BOND S 1 2 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 T 6 7 S 7 27 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.29%; rhoNL=2.91389; D(0)=0.09808 LONE 10 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 D 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.28%; rhoNL=3.16433; D(0)=0.10221 LONE 18 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 27 S 7 28 D 8 9 S 8 25 S 8 26 S 9 10 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.27%; rhoNL=4.10613; D(0)=0.11643 LONE 28 3 36 1 END BOND S 1 6 S 1 39 S 1 40 D 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 D 6 7 S 7 8 S 7 27 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.25%; rhoNL=3.10182; D(0)=0.10119 LONE 16 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 D 14 17 S 17 18 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.16%; rhoNL=3.10192; D(0)=0.10120 LONE 16 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 D 11 14 S 14 15 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.15%; rhoNL=3.91846; D(0)=0.11373 LONE 6 1 28 3 END BOND D 1 2 S 1 39 S 1 40 S 2 3 S 2 37 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 D 6 7 S 7 8 S 7 27 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.12%; rhoNL=3.14566; D(0)=0.10191 LONE 14 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 D 10 11 S 10 23 S 11 12 S 11 13 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.12%; rhoNL=2.97892; D(0)=0.09917 LONE 10 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 D 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 31 S 29 32 END END STR ! Wgt=1.11%; rhoNL=3.10320; D(0)=0.10122 LONE 21 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 D 17 18 S 17 22 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.09%; rhoNL=3.14812; D(0)=0.10195 LONE 17 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 25 S 8 26 S 9 10 D 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.07%; rhoNL=3.04794; D(0)=0.10031 LONE 5 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 D 9 10 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.05%; rhoNL=4.06742; D(0)=0.11588 LONE 6 1 28 3 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 10 D 5 29 D 6 7 S 7 8 S 7 27 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 END END STR ! Wgt=1.04%; rhoNL=3.09313; D(0)=0.10105 LONE 13 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 S 2 3 S 2 37 S 2 38 S 3 4 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 D 10 11 S 11 12 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END STR ! Wgt=1.01%; rhoNL=2.89601; D(0)=0.09778 LONE 4 1 28 2 END BOND S 1 2 S 1 6 S 1 39 S 1 40 D 2 3 S 2 37 S 3 35 S 3 36 S 4 5 S 4 33 S 4 34 S 5 6 S 5 10 S 5 29 S 6 7 S 6 28 S 7 8 S 7 27 S 7 28 S 8 9 S 8 25 S 8 26 S 9 10 S 9 18 S 9 24 S 10 11 S 10 23 S 11 12 S 11 13 S 11 14 S 14 15 S 14 16 S 14 17 S 17 18 S 17 21 S 17 22 S 18 19 S 18 20 S 29 30 S 29 31 S 29 32 END END $END NBO analysis completed in 45.83 CPU seconds (47 wall seconds) Maximum scratch memory used by NBO was 62417074 words (476.20 MB) Maximum scratch memory used by G16NBO was 148696 words (1.13 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556301/Gau-29742.EUF" Read unf file /scratch/webmo-13362/556301/Gau-29742.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C15H24Br(+1) cholesterol bromonium from above NAtoms= 40 NBasis= 303 NBsUse= 303 ICharg= 1 Multip= 1 NE= 148 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= 40 LenBuf= 4000 NRI=1 N= 40 Recovered energy= -3157.51052730 dipole= -1.189487714319 0.398603594727 -0.692424906486 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C15H24Br1(1+)\BESSELMAN\24-Dec -2020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connect ivity\\C15H24Br(+1) cholesterol bromonium from above\\1,1\C\C,1,1.5558 12453\C,2,1.526977407,1,109.624381\C,3,1.526456553,2,109.644874,1,57.2 1917227,0\C,4,1.59596713,3,116.0641005,2,-58.05046931,0\C,1,1.50264644 7,2,110.4036373,3,-54.86438743,0\C,6,1.475811512,1,118.0648788,2,-115. 4716297,0\C,7,1.502397997,6,120.5156975,1,162.63106,0\C,8,1.53238991,7 ,113.0428926,6,33.25246617,0\C,5,1.584130522,6,114.6203473,1,-165.4772 277,0\C,10,1.544599764,5,113.314625,6,-157.0988065,0\H,11,1.096752322, 10,110.3941882,5,-50.85760725,0\H,11,1.0975902,10,109.7739652,5,66.570 75066,0\C,11,1.53650956,10,111.5525636,5,-172.7802342,0\H,14,1.0955877 17,11,109.3581272,10,-178.5985902,0\H,14,1.099278944,11,109.5127143,10 ,65.03838924,0\C,14,1.533102659,11,111.2849499,10,-56.28540055,0\C,9,1 .541328506,10,111.0227134,5,175.0006636,0\H,18,1.10028759,9,108.921279 4,10,-66.05784056,0\H,18,1.097212734,9,109.1922041,10,177.9814608,0\H, 17,1.099163363,18,109.5387322,9,65.8264252,0\H,17,1.095490769,18,109.7 888444,9,-177.5331709,0\H,10,1.100748602,5,105.3120552,6,87.24269112,0 \H,9,1.099043649,10,109.3799132,5,-66.10915301,0\H,8,1.102389114,9,110 .005813,10,63.9246659,0\H,8,1.095595914,9,112.0419287,10,-178.2635147, 0\H,7,1.090025028,6,115.2172489,1,14.43343454,0\Br,6,2.357052274,1,102 .0818065,2,-177.3755099,0\C,5,1.556097397,6,109.1295919,1,66.50860584, 0\H,29,1.091817435,5,112.1566352,6,-48.43699052,0\H,29,1.093009453,5,1 10.5391262,6,72.12633811,0\H,29,1.091112101,5,109.8462936,6,-168.04049 71,0\H,4,1.097099234,3,108.5550201,2,63.83357478,0\H,4,1.09505379,3,11 1.7774624,2,-178.9855177,0\H,3,1.096417583,2,110.4424363,1,-65.9799752 7,0\H,3,1.096130797,2,110.0309645,1,176.7563094,0\H,2,1.097358396,1,10 9.9680024,6,66.67776075,0\H,2,1.094414446,1,107.5026396,6,-177.2124395 ,0\H,1,1.09436083,2,107.4982128,3,64.68488701,0\H,1,1.093733506,2,111. 2808924,3,-177.9252907,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-3157. 5105273\RMSD=4.944e-09\Dipole=-1.0625778,-0.4769213,0.8346811\Quadrupo le=0.7929083,0.1092077,-0.902116,3.7600855,-0.6084029,-4.456378\PG=C01 [X(C15H24Br1)]\\@ The archive entry for this job was punched. "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 23 minutes 52.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 3.6 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:50:03 2020.