Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513795/Gau-12535.inp" -scrdir="/scratch/webmo-13362/513795/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12536. 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 23-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------ c-t pseudoionone C13H20O ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 O 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 6 D14 0 H 7 B17 6 A16 5 D15 0 C 6 B18 5 A17 4 D16 0 H 19 B19 6 A18 5 D17 0 H 19 B20 6 A19 5 D18 0 H 19 B21 6 A20 5 D19 0 H 5 B22 4 A21 3 D20 0 H 5 B23 4 A22 3 D21 0 H 4 B24 3 A23 2 D22 0 H 4 B25 3 A24 2 D23 0 H 3 B26 2 A25 1 D24 0 C 2 B27 1 A26 3 D25 0 H 28 B28 2 A27 1 D26 0 H 28 B29 2 A28 1 D27 0 H 28 B30 2 A29 1 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.51083 B2 1.34227 B3 1.50472 B4 1.55467 B5 1.5123 B6 1.35531 B7 1.44416 B8 1.35222 B9 1.48065 B10 1.52071 B11 1.09159 B12 1.09769 B13 1.09768 B14 1.22542 B15 1.08918 B16 1.08816 B17 1.09046 B18 1.50681 B19 1.09414 B20 1.09857 B21 1.09915 B22 1.09789 B23 1.0948 B24 1.09915 B25 1.0948 B26 1.09184 B27 1.50955 B28 1.09247 B29 1.09894 B30 1.09895 B31 1.09442 B32 1.09927 B33 1.09923 A1 120.63963 A2 128.70925 A3 111.96302 A4 112.91295 A5 124.00712 A6 126.40702 A7 124.63706 A8 121.26338 A9 116.4322 A10 109.80241 A11 110.51924 A12 110.52001 A13 122.34002 A14 120.69325 A15 119.23054 A16 117.80599 A17 115.66855 A18 112.12286 A19 111.28928 A20 110.66561 A21 108.30084 A22 108.65143 A23 109.42406 A24 111.4718 A25 117.16626 A26 114.30308 A27 113.50814 A28 110.63295 A29 110.56088 A30 111.95171 A31 111.10956 A32 111.10055 D1 -179.69313 D2 116.07842 D3 179.66223 D4 -95.38718 D5 -1.09492 D6 178.66498 D7 179.9789 D8 -179.8051 D9 179.99077 D10 -59.06758 D11 59.04822 D12 0.19044 D13 -0.06517 D14 -1.14846 D15 178.61513 D16 83.36866 D17 -176.12799 D18 -54.9552 D19 62.95807 D20 -59.23837 D21 55.92795 D22 -124.37578 D23 -7.03575 D24 -0.49954 D25 179.72564 D26 179.46048 D27 -59.28382 D28 58.19672 D29 0.25259 D30 121.18138 D31 -120.6147 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 1.510834 3 6 0 1.154875 0.000000 2.194904 4 6 0 1.366110 -0.006289 3.684706 5 6 0 2.078827 -1.301630 4.165465 6 6 0 2.309365 -1.326805 5.659880 7 6 0 3.464203 -0.941218 6.255316 8 6 0 4.656650 -0.471731 5.589543 9 6 0 5.782736 -0.071015 6.221880 10 6 0 6.964869 0.397250 5.463180 11 6 0 8.173520 0.817616 6.284766 12 1 0 8.977418 1.141283 5.621021 13 1 0 7.909211 1.635793 6.967151 14 1 0 8.524508 -0.015763 6.907018 15 8 0 6.980218 0.447649 4.238898 16 1 0 5.844224 -0.083600 7.309251 17 1 0 4.674839 -0.424851 4.502547 18 1 0 3.512501 -0.979159 7.344045 19 6 0 1.142604 -1.791341 6.492555 20 1 0 1.348479 -1.722713 7.564956 21 1 0 0.240908 -1.200770 6.280339 22 1 0 0.889418 -2.834810 6.257603 23 1 0 1.459267 -2.162041 3.880516 24 1 0 3.021889 -1.405700 3.619221 25 1 0 1.994567 0.849682 3.968401 26 1 0 0.420899 0.113442 4.223985 27 1 0 2.078821 -0.008469 1.613218 28 6 0 -1.375756 0.006588 2.132108 29 1 0 -1.360663 -0.002918 3.224437 30 1 0 -1.940646 0.893473 1.812718 31 1 0 -1.954859 -0.865108 1.796749 32 1 0 1.015064 -0.004475 -0.409122 33 1 0 -0.530952 -0.877350 -0.395905 34 1 0 -0.522261 0.882577 -0.395728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510834 0.000000 3 C 2.480190 1.342270 0.000000 4 C 3.929804 2.567492 1.504716 0.000000 5 C 4.833928 3.614253 2.535948 1.554671 0.000000 6 C 6.255223 4.930330 3.885783 2.556326 1.512302 7 C 7.212182 5.949512 4.765063 3.447335 2.533109 8 C 7.290399 6.208284 4.899850 3.830496 3.059723 9 C 8.494520 7.459157 6.135036 5.093920 4.411598 10 C 8.860787 8.017995 6.677983 5.888286 5.333260 11 C 10.342785 9.500808 8.164364 7.333482 6.791754 12 H 10.653283 9.939326 8.615856 7.937143 7.461704 13 H 10.666425 9.746939 8.430374 7.502202 7.104313 14 H 10.971526 10.088919 8.747328 7.850226 7.121542 15 O 8.178759 7.507741 6.189743 5.659629 5.204710 16 H 9.358798 8.233078 6.939274 5.761667 5.054226 17 H 6.504426 5.566414 4.230350 3.433912 2.760733 18 H 8.199477 6.879154 5.747243 4.352497 3.501826 19 C 6.831377 5.415901 4.656055 3.334723 2.555715 20 H 7.874940 6.437276 5.642931 4.242966 3.502465 21 H 6.398636 4.924232 4.355223 3.070859 2.803714 22 H 6.927107 5.599913 4.961062 3.853254 2.853486 23 H 4.675712 3.524099 2.758326 2.166630 1.097888 24 H 4.920017 3.943742 2.736862 2.168927 1.094797 25 H 4.521998 3.277178 2.138302 1.099149 2.161961 26 H 4.246419 2.747947 2.160731 1.094797 2.180499 27 H 2.631357 2.081358 1.091836 2.190668 2.861159 28 C 2.537446 1.509546 2.531419 3.150961 4.216647 29 H 3.499772 2.188114 2.718065 2.765348 3.795033 30 H 2.801847 2.157668 3.244474 3.904938 5.148791 31 H 2.792525 2.156765 3.252290 3.915455 4.698083 32 H 1.094420 2.171775 2.607780 4.108852 4.872478 33 H 1.099269 2.165019 3.213106 4.583555 5.272291 34 H 1.099227 2.164874 3.209845 4.583227 5.686906 6 7 8 9 10 6 C 0.000000 7 C 1.355312 0.000000 8 C 2.499169 1.444162 0.000000 9 C 3.735927 2.476684 1.352217 0.000000 10 C 4.968377 3.830619 2.469609 1.480654 0.000000 11 C 6.275136 5.027130 3.809740 2.551366 1.520707 12 H 7.110267 5.927452 4.612141 3.469394 2.151477 13 H 6.468710 5.187079 4.113223 2.826751 2.165109 14 H 6.473189 5.185352 4.111444 2.826620 2.165115 15 O 5.194684 4.284538 2.840506 2.373857 1.225416 16 H 4.094046 2.740582 2.125646 1.089181 2.212474 17 H 2.783596 2.191911 1.088159 2.075750 2.615894 18 H 2.098763 1.090460 2.155189 2.690343 4.165453 19 C 1.506809 2.483709 3.860741 4.956169 6.304626 20 H 2.170106 2.608098 4.051075 4.918799 6.360467 21 H 2.163185 3.233825 4.528518 5.656113 6.959387 22 H 2.155830 3.196124 4.496942 5.619999 6.927368 23 H 2.141593 3.339139 4.000148 5.342916 6.274269 24 H 2.162916 2.713003 2.725236 4.022125 4.711465 25 H 2.774400 3.255324 3.385398 4.502896 5.209890 26 H 2.775321 3.807927 4.488737 5.724937 6.666310 27 H 4.262233 4.933394 4.761406 5.912924 6.233802 28 C 5.272876 6.428404 6.969402 8.244772 8.989698 29 H 4.599257 5.774596 6.482405 7.747093 8.630561 30 H 6.147591 7.232921 7.723503 8.945477 9.637442 31 H 5.772396 7.017894 7.632306 8.948896 9.726141 32 H 6.344805 7.161738 7.033027 8.167332 8.369318 33 H 6.703875 7.759129 7.931036 9.181934 9.599000 34 H 7.040587 7.965834 8.029866 9.189943 9.519425 11 12 13 14 15 11 C 0.000000 12 H 1.091591 0.000000 13 H 1.097690 1.788205 0.000000 14 H 1.097684 1.788204 1.763476 0.000000 15 O 2.397170 2.525906 3.117383 3.117442 0.000000 16 H 2.699515 3.763957 2.708785 2.711147 3.316592 17 H 4.118348 4.713379 4.558693 4.557278 2.479020 18 H 5.106425 6.109862 5.129433 5.122435 4.868551 19 C 7.502240 8.410955 7.599833 7.603747 6.646036 20 H 7.394142 8.377474 7.394602 7.405535 6.891271 21 H 8.185367 9.068987 8.204917 8.391364 7.232087 22 H 8.148564 9.034949 8.352678 8.164764 7.207466 23 H 7.729163 8.394278 8.096458 7.980216 6.117174 24 H 6.211889 6.779576 6.659221 6.558990 4.414439 25 H 6.598941 7.181670 6.677834 7.212807 5.009143 26 H 8.052690 8.730532 8.118948 8.537203 6.567845 27 H 7.723415 8.060711 8.084655 8.340939 5.579062 28 C 10.444664 10.984000 10.594458 10.991610 8.628754 29 H 10.046867 10.673740 10.130342 10.548847 8.414418 30 H 11.058992 11.565842 11.141763 11.674675 9.255643 31 H 11.205263 11.754376 11.414352 11.689883 9.355374 32 H 9.835012 10.053580 10.228838 10.484168 7.575722 33 H 11.102797 11.431858 11.478973 11.665177 8.924948 34 H 10.965848 11.247759 11.219137 11.661095 8.829276 16 17 18 19 20 16 H 0.000000 17 H 3.059657 0.000000 18 H 2.498033 3.119679 0.000000 19 C 5.068393 4.278330 2.645957 0.000000 20 H 4.792056 4.703984 2.298840 1.094138 0.000000 21 H 5.805504 4.839663 3.447303 1.098574 1.774648 22 H 5.764132 4.818458 3.391808 1.099151 1.776701 23 H 5.941716 3.707379 4.196548 2.657148 3.712193 24 H 4.830098 2.115319 3.781132 3.454921 4.297630 25 H 5.181906 3.015561 4.128408 3.751293 4.468764 26 H 6.242607 4.296902 4.526207 3.048846 3.923512 27 H 6.828521 3.906522 5.986657 5.278548 6.236603 28 C 8.884765 6.512667 7.213254 5.346791 6.318842 29 H 8.282669 6.183759 6.455381 4.488362 5.397893 30 H 9.579705 7.262080 7.989940 6.214139 7.123974 31 H 9.582491 7.174125 7.789578 5.701120 6.702218 32 H 9.104962 6.139639 8.203584 7.130378 8.163909 33 H 10.032065 7.162392 8.733081 7.147520 8.223271 34 H 10.041530 7.260325 8.924654 7.574302 8.582522 21 22 23 24 25 21 H 0.000000 22 H 1.758171 0.000000 23 H 2.857900 2.535328 0.000000 24 H 3.854531 3.681148 1.755596 0.000000 25 H 3.553130 4.476302 3.060187 2.502812 0.000000 26 H 2.447068 3.612104 2.524678 3.072244 1.756077 27 H 5.155728 5.565357 3.187846 2.620244 2.508069 28 C 4.612932 5.497660 3.974573 4.852355 3.929613 29 H 3.652180 4.720442 3.611683 4.618486 3.540901 30 H 5.394874 6.454948 5.017106 5.759896 4.487181 31 H 5.003663 5.645250 4.204804 5.327445 4.822297 32 H 6.839541 7.243742 4.822178 4.713631 4.566368 33 H 6.728492 7.079425 4.888678 5.387306 5.329921 34 H 7.035101 7.751040 5.610919 5.823833 5.037969 26 27 28 29 30 26 H 0.000000 27 H 3.095105 0.000000 28 C 2.759590 3.493361 0.000000 29 H 2.046118 3.798171 1.092474 0.000000 30 H 3.464037 4.124247 1.098943 1.769985 0.000000 31 H 3.534581 4.127722 1.098945 1.770518 1.758711 32 H 4.672538 2.285049 3.489124 4.341293 3.805141 33 H 4.819862 3.406236 2.808182 3.815746 3.162445 34 H 4.777329 3.405209 2.808161 3.820028 2.624723 31 32 33 34 31 H 0.000000 32 H 3.798289 0.000000 33 H 2.614458 1.775458 0.000000 34 H 3.148603 1.774939 1.759949 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 4.683519 -2.204440 -0.390474 2 6 0 3.925258 -0.997724 0.111021 3 6 0 2.585027 -0.957594 0.048899 4 6 0 1.655323 0.142320 0.484799 5 6 0 0.869402 0.747829 -0.712151 6 6 0 -0.078251 1.850751 -0.296730 7 6 0 -1.394979 1.661165 -0.037587 8 6 0 -2.115767 0.413170 -0.130194 9 6 0 -3.427020 0.259424 0.162156 10 6 0 -4.092199 -1.057768 0.040175 11 6 0 -5.570776 -1.104652 0.392539 12 1 0 -5.949232 -2.120599 0.265282 13 1 0 -5.729685 -0.781021 1.429329 14 1 0 -6.140635 -0.417989 -0.246730 15 8 0 -3.493750 -2.063116 -0.324212 16 1 0 -4.025144 1.106150 0.496248 17 1 0 -1.588479 -0.482320 -0.452923 18 1 0 -1.981017 2.525210 0.277198 19 6 0 0.536329 3.218752 -0.150652 20 1 0 -0.183345 3.956753 0.216175 21 1 0 1.389011 3.201079 0.541797 22 1 0 0.929668 3.572201 -1.114234 23 1 0 1.594118 1.146489 -1.434103 24 1 0 0.335156 -0.058956 -1.224263 25 1 0 0.923798 -0.259411 1.200069 26 1 0 2.194066 0.938029 1.009379 27 1 0 2.079861 -1.823715 -0.383245 28 6 0 4.800669 0.098843 0.667730 29 1 0 4.239938 0.968597 1.017885 30 1 0 5.400255 -0.274213 1.509752 31 1 0 5.516377 0.444157 -0.091349 32 1 0 4.012873 -2.974320 -0.784522 33 1 0 5.388357 -1.926261 -1.186849 34 1 0 5.284854 -2.655379 0.411617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0062594 0.2328059 0.1945560 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 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 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 **** 29 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 **** There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 811.4767889366 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620569023 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0099 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11865 -10.26156 -10.21033 -10.20119 -10.19188 Alpha occ. eigenvalues -- -10.19114 -10.19058 -10.18994 -10.18982 -10.18442 Alpha occ. eigenvalues -- -10.18107 -10.17996 -10.17778 -10.17612 -1.01678 Alpha occ. eigenvalues -- -0.83514 -0.81028 -0.78578 -0.75243 -0.73528 Alpha occ. eigenvalues -- -0.69161 -0.69074 -0.67825 -0.61784 -0.59900 Alpha occ. eigenvalues -- -0.53389 -0.52179 -0.50994 -0.47703 -0.47106 Alpha occ. eigenvalues -- -0.45622 -0.44150 -0.43713 -0.43066 -0.42979 Alpha occ. eigenvalues -- -0.42118 -0.41409 -0.40083 -0.38782 -0.38367 Alpha occ. eigenvalues -- -0.37709 -0.37547 -0.37248 -0.36757 -0.36301 Alpha occ. eigenvalues -- -0.35234 -0.34168 -0.34016 -0.32071 -0.30810 Alpha occ. eigenvalues -- -0.23501 -0.23463 -0.22088 Alpha virt. eigenvalues -- -0.06041 0.02702 0.03703 0.07935 0.09460 Alpha virt. eigenvalues -- 0.10022 0.10546 0.11414 0.11914 0.13007 Alpha virt. eigenvalues -- 0.14229 0.14954 0.15788 0.16195 0.16514 Alpha virt. eigenvalues -- 0.16791 0.17446 0.17958 0.18460 0.18879 Alpha virt. eigenvalues -- 0.19280 0.20744 0.21414 0.22988 0.23409 Alpha virt. eigenvalues -- 0.24345 0.24718 0.25523 0.26343 0.28197 Alpha virt. eigenvalues -- 0.32223 0.33724 0.33978 0.37053 0.40245 Alpha virt. eigenvalues -- 0.44906 0.46291 0.49202 0.49756 0.51107 Alpha virt. eigenvalues -- 0.51966 0.53095 0.53778 0.54303 0.55503 Alpha virt. eigenvalues -- 0.56015 0.56507 0.57435 0.58663 0.59665 Alpha virt. eigenvalues -- 0.60661 0.61305 0.63105 0.63916 0.64805 Alpha virt. eigenvalues -- 0.65962 0.66302 0.68492 0.69946 0.70459 Alpha virt. eigenvalues -- 0.71768 0.73076 0.73356 0.73896 0.74653 Alpha virt. eigenvalues -- 0.74956 0.77558 0.78350 0.80534 0.81930 Alpha virt. eigenvalues -- 0.83095 0.83236 0.83783 0.84737 0.86624 Alpha virt. eigenvalues -- 0.87149 0.87923 0.89151 0.89370 0.89883 Alpha virt. eigenvalues -- 0.90446 0.90552 0.91887 0.92123 0.92781 Alpha virt. eigenvalues -- 0.94614 0.94943 0.95583 0.96145 0.97585 Alpha virt. eigenvalues -- 0.97931 0.99326 1.01395 1.02943 1.03426 Alpha virt. eigenvalues -- 1.03544 1.09667 1.12157 1.15996 1.17781 Alpha virt. eigenvalues -- 1.18727 1.20574 1.22333 1.29310 1.30314 Alpha virt. eigenvalues -- 1.32916 1.33573 1.35645 1.36116 1.39895 Alpha virt. eigenvalues -- 1.40670 1.43338 1.43916 1.44748 1.45321 Alpha virt. eigenvalues -- 1.48430 1.52356 1.53839 1.60182 1.64625 Alpha virt. eigenvalues -- 1.67289 1.71068 1.73593 1.75149 1.79791 Alpha virt. eigenvalues -- 1.81194 1.81820 1.83199 1.84815 1.85363 Alpha virt. eigenvalues -- 1.85648 1.88189 1.89327 1.90574 1.91277 Alpha virt. eigenvalues -- 1.92242 1.92785 1.96348 1.96742 1.98695 Alpha virt. eigenvalues -- 2.00322 2.03295 2.05272 2.06390 2.06891 Alpha virt. eigenvalues -- 2.08838 2.12018 2.13584 2.17150 2.17385 Alpha virt. eigenvalues -- 2.20421 2.21843 2.22439 2.27012 2.28018 Alpha virt. eigenvalues -- 2.28551 2.29663 2.34080 2.36014 2.37861 Alpha virt. eigenvalues -- 2.38968 2.39751 2.41420 2.42713 2.44677 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0.363266 -0.027059 0.567728 -0.035478 -0.000358 0.000023 22 H 0.360132 -0.026770 -0.035478 0.566337 0.004545 -0.000018 23 H -0.006130 0.000091 -0.000358 0.004545 0.597910 -0.035296 24 H 0.005238 -0.000174 0.000023 -0.000018 -0.035296 0.576045 25 H -0.000116 -0.000002 -0.000031 0.000017 0.006050 -0.005359 26 H 0.001978 -0.000123 0.003089 0.000045 -0.004786 0.005448 27 H -0.000001 0.000000 0.000000 0.000001 -0.000130 0.004229 28 C -0.000007 0.000000 -0.000012 -0.000000 0.000225 0.000001 29 H -0.000008 0.000000 0.000100 0.000000 0.000000 0.000003 30 H 0.000000 0.000000 -0.000000 0.000000 0.000005 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 -0.000049 0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000003 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000007 -0.000000 34 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000000 25 26 27 28 29 30 1 C -0.000186 0.000047 -0.017224 -0.088819 0.005235 -0.002213 2 C -0.000058 -0.006183 -0.031791 0.379393 -0.024051 -0.032297 3 C -0.029976 -0.036312 0.350708 -0.048569 -0.006667 0.000346 4 C 0.367028 0.363967 -0.063734 -0.021121 0.002408 0.000290 5 C -0.044950 -0.038890 -0.002086 0.000357 -0.000133 -0.000024 6 C -0.002523 -0.002546 -0.000002 -0.000005 -0.000004 0.000001 7 C 0.002972 -0.000067 0.000010 0.000000 -0.000001 0.000000 8 C 0.000945 0.000020 -0.000015 -0.000000 -0.000000 0.000000 9 C -0.000060 0.000001 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 O -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000 17 H 0.000456 -0.000004 0.000034 0.000000 -0.000000 -0.000000 18 H -0.000037 -0.000007 -0.000000 -0.000000 0.000000 0.000000 19 C -0.000116 0.001978 -0.000001 -0.000007 -0.000008 0.000000 20 H -0.000002 -0.000123 0.000000 0.000000 0.000000 0.000000 21 H -0.000031 0.003089 0.000000 -0.000012 0.000100 -0.000000 22 H 0.000017 0.000045 0.000001 -0.000000 0.000000 0.000000 23 H 0.006050 -0.004786 -0.000130 0.000225 0.000000 0.000005 24 H -0.005359 0.005448 0.004229 0.000001 0.000003 0.000000 25 H 0.588756 -0.035230 -0.002289 0.000450 -0.000165 0.000045 26 H -0.035230 0.593456 0.005282 0.002693 0.007957 -0.000200 27 H -0.002289 0.005282 0.622280 0.007803 -0.000040 -0.000172 28 C 0.000450 0.002693 0.007803 5.189019 0.359587 0.364865 29 H -0.000165 0.007957 -0.000040 0.359587 0.561976 -0.028272 30 H 0.000045 -0.000200 -0.000172 0.364865 -0.028272 0.576451 31 H -0.000023 -0.000195 -0.000184 0.363834 -0.028450 -0.037210 32 H -0.000010 0.000014 0.008807 0.005182 -0.000185 -0.000042 33 H -0.000004 0.000000 0.000256 -0.001104 -0.000051 -0.000875 34 H 0.000019 -0.000000 0.000286 -0.000828 -0.000034 0.004766 31 32 33 34 1 C -0.001964 0.363892 0.363100 0.362839 2 C -0.031527 -0.028900 -0.032604 -0.032355 3 C -0.000444 -0.004961 -0.001425 -0.001435 4 C 0.000688 0.000002 -0.000121 -0.000218 5 C 0.000048 -0.000004 0.000016 -0.000004 6 C -0.000002 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 9 C 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 0.000000 0.000000 11 C -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 15 O -0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 -0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 19 C 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 -0.000049 -0.000001 -0.000007 0.000002 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000019 26 H -0.000195 0.000014 0.000000 -0.000000 27 H -0.000184 0.008807 0.000256 0.000286 28 C 0.363834 0.005182 -0.001104 -0.000828 29 H -0.028450 -0.000185 -0.000051 -0.000034 30 H -0.037210 -0.000042 -0.000875 0.004766 31 H 0.579167 -0.000029 0.004771 -0.000876 32 H -0.000029 0.556658 -0.027369 -0.027384 33 H 0.004771 -0.027369 0.585041 -0.038847 34 H -0.000876 -0.027384 -0.038847 0.583562 Mulliken charges: 1 1 C -0.506551 2 C 0.189139 3 C -0.162592 4 C -0.305131 5 C -0.336392 6 C 0.177650 7 C -0.183372 8 C -0.074670 9 C -0.209747 10 C 0.431852 11 C -0.537312 12 H 0.175167 13 H 0.164934 14 H 0.165104 15 O -0.470537 16 H 0.120885 17 H 0.163171 18 H 0.119715 19 C -0.519548 20 H 0.158844 21 H 0.161829 22 H 0.162988 23 H 0.146065 24 H 0.156817 25 H 0.154280 26 H 0.140547 27 H 0.117974 28 C -0.512946 29 H 0.150794 30 H 0.154536 31 H 0.152444 32 H 0.154329 33 H 0.149224 34 H 0.150509 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052490 2 C 0.189139 3 C -0.044618 4 C -0.010303 5 C -0.033511 6 C 0.177650 7 C -0.063656 8 C 0.088502 9 C -0.088861 10 C 0.431852 11 C -0.032106 15 O -0.470537 19 C -0.035888 28 C -0.055172 Electronic spatial extent (au): = 5584.5567 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2999 Y= 3.0930 Z= 0.6226 Tot= 3.4123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.4716 YY= -88.8964 ZZ= -87.7764 XY= -6.8227 XZ= -3.4640 YZ= -0.5655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9098 YY= -4.5149 ZZ= -3.3949 XY= -6.8227 XZ= -3.4640 YZ= -0.5655 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.5066 YYY= 16.6124 ZZZ= -0.8813 XYY= 16.5068 XXY= 14.2700 XXZ= 14.8084 XZZ= -3.2520 YZZ= -3.0044 YYZ= 2.3775 XYZ= 3.8129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5496.1206 YYYY= -1386.8779 ZZZZ= -214.7226 XXXY= -28.6216 XXXZ= -38.3357 YYYX= -25.9125 YYYZ= 0.6686 ZZZX= -0.3449 ZZZY= 0.3170 XXYY= -1269.6922 XXZZ= -1025.8325 YYZZ= -268.4940 XXYZ= -17.2839 YYXZ= -18.0599 ZZXY= 15.4150 N-N= 8.114767889366D+02 E-N=-2.973173706990D+03 KE= 5.768928279568D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.118655 29.026801 2 O -10.261563 15.886040 3 O -10.210329 15.883680 4 O -10.201193 15.880017 5 O -10.191881 15.884833 6 O -10.191136 15.882474 7 O -10.190577 15.881936 8 O -10.189944 15.880371 9 O -10.189821 15.885694 10 O -10.184421 15.879740 11 O -10.181073 15.882155 12 O -10.179957 15.880843 13 O -10.177780 15.882049 14 O -10.176122 15.881744 15 O -1.016780 2.628425 16 O -0.835141 1.434093 17 O -0.810282 1.460363 18 O -0.785778 1.541460 19 O -0.752432 1.439727 20 O -0.735282 1.437260 21 O -0.691606 1.454008 22 O -0.690743 1.339807 23 O -0.678254 1.478078 24 O -0.617838 1.474320 25 O -0.599003 1.486636 26 O -0.533892 1.142961 27 O -0.521789 1.281070 28 O -0.509939 1.548619 29 O -0.477031 1.193258 30 O -0.471062 1.077011 31 O -0.456225 1.323511 32 O -0.441497 1.132241 33 O -0.437127 1.198647 34 O -0.430656 0.927053 35 O -0.429792 1.031847 36 O -0.421185 1.020403 37 O -0.414088 1.419196 38 O -0.400831 1.274844 39 O -0.387816 1.333748 40 O -0.383665 1.014346 41 O -0.377090 1.164962 42 O -0.375475 1.431537 43 O -0.372480 1.293126 44 O -0.367574 1.203393 45 O -0.363005 1.305475 46 O -0.352341 1.424029 47 O -0.341677 1.349270 48 O -0.340164 1.252781 49 O -0.320713 1.369223 50 O -0.308101 1.278655 51 O -0.235011 2.086717 52 O -0.234634 1.392195 53 O -0.220880 1.303743 54 V -0.060411 1.518169 55 V 0.027015 1.444839 56 V 0.037027 1.573844 57 V 0.079354 0.964497 58 V 0.094602 1.323108 59 V 0.100219 0.972071 60 V 0.105464 0.955560 61 V 0.114141 0.989339 62 V 0.119136 0.980796 63 V 0.130067 0.987062 64 V 0.142290 0.928199 65 V 0.149540 1.092066 66 V 0.157875 1.128606 67 V 0.161948 1.058720 68 V 0.165137 0.969346 69 V 0.167909 1.063167 70 V 0.174465 1.014563 71 V 0.179576 1.040619 72 V 0.184601 0.973819 73 V 0.188794 1.170089 74 V 0.192798 1.285462 75 V 0.207441 1.296331 76 V 0.214141 1.330450 77 V 0.229884 1.604005 78 V 0.234085 1.540887 79 V 0.243446 1.596238 80 V 0.247176 1.484100 81 V 0.255228 1.459074 82 V 0.263433 1.755262 83 V 0.281974 1.724723 84 V 0.322230 1.680528 85 V 0.337239 1.546296 86 V 0.339775 1.578430 87 V 0.370535 1.910902 88 V 0.402454 1.507489 89 V 0.449062 1.538760 90 V 0.462911 2.152962 91 V 0.492024 1.957298 92 V 0.497561 1.849768 93 V 0.511066 1.841086 94 V 0.519658 2.018892 95 V 0.530945 2.095820 96 V 0.537780 1.940306 97 V 0.543032 1.901528 98 V 0.555026 2.103642 99 V 0.560146 1.994255 100 V 0.565072 2.205133 101 V 0.574352 1.910849 102 V 0.586627 2.080466 103 V 0.596645 2.167436 104 V 0.606613 2.000070 105 V 0.613052 2.253528 106 V 0.631046 2.272099 107 V 0.639161 1.990243 108 V 0.648051 1.956538 109 V 0.659619 2.196101 110 V 0.663016 2.095998 111 V 0.684920 2.067497 112 V 0.699463 2.427296 113 V 0.704588 3.034740 114 V 0.717677 2.339274 115 V 0.730761 2.312225 116 V 0.733564 2.251742 117 V 0.738957 2.322733 118 V 0.746529 2.220716 119 V 0.749557 2.218376 120 V 0.775583 2.458327 121 V 0.783498 2.284685 122 V 0.805341 2.397125 123 V 0.819303 2.588604 124 V 0.830948 2.379349 125 V 0.832365 2.573372 126 V 0.837827 2.610190 127 V 0.847374 2.548928 128 V 0.866236 2.581836 129 V 0.871491 2.513944 130 V 0.879233 2.677267 131 V 0.891506 2.540047 132 V 0.893696 2.360673 133 V 0.898832 2.507441 134 V 0.904460 2.530511 135 V 0.905518 2.519426 136 V 0.918866 2.546761 137 V 0.921226 2.531316 138 V 0.927812 2.539411 139 V 0.946140 2.620585 140 V 0.949431 2.572415 141 V 0.955826 2.616381 142 V 0.961449 2.665230 143 V 0.975846 2.638888 144 V 0.979308 2.617312 145 V 0.993262 2.705084 146 V 1.013954 2.535788 147 V 1.029433 2.523939 148 V 1.034264 3.153063 149 V 1.035442 2.897317 150 V 1.096669 2.396311 151 V 1.121574 2.255577 152 V 1.159957 2.704933 153 V 1.177807 2.283993 154 V 1.187271 2.494602 155 V 1.205744 2.353278 156 V 1.223334 2.318882 157 V 1.293097 2.612193 158 V 1.303138 2.523702 159 V 1.329161 2.493565 160 V 1.335726 2.502019 161 V 1.356447 2.500897 162 V 1.361159 2.499771 163 V 1.398948 2.546683 164 V 1.406702 2.558370 165 V 1.433383 2.596291 166 V 1.439160 2.591555 167 V 1.447484 2.522480 168 V 1.453207 2.634904 169 V 1.484298 2.657911 170 V 1.523559 2.692765 171 V 1.538385 2.657738 172 V 1.601819 2.800017 173 V 1.646249 2.840100 174 V 1.672888 2.896230 175 V 1.710684 2.929040 176 V 1.735935 3.083278 177 V 1.751493 3.043869 178 V 1.797909 3.220509 179 V 1.811944 2.845084 180 V 1.818202 3.200590 181 V 1.831993 3.162257 182 V 1.848145 3.173202 183 V 1.853627 3.157095 184 V 1.856476 3.172186 185 V 1.881889 3.131860 186 V 1.893273 3.087191 187 V 1.905741 3.164446 188 V 1.912766 3.211270 189 V 1.922423 3.187013 190 V 1.927849 3.123553 191 V 1.963477 3.264379 192 V 1.967424 3.265651 193 V 1.986946 3.330780 194 V 2.003222 3.239886 195 V 2.032948 3.351394 196 V 2.052724 3.411926 197 V 2.063903 3.368520 198 V 2.068914 3.350703 199 V 2.088378 3.396165 200 V 2.120182 3.454033 201 V 2.135838 3.536926 202 V 2.171498 3.569662 203 V 2.173851 3.495892 204 V 2.204215 3.528613 205 V 2.218433 3.615277 206 V 2.224395 3.580320 207 V 2.270118 3.648553 208 V 2.280180 3.716391 209 V 2.285513 3.687804 210 V 2.296633 3.662359 211 V 2.340800 3.777978 212 V 2.360138 3.780116 213 V 2.378613 3.754618 214 V 2.389680 3.850994 215 V 2.397507 3.793767 216 V 2.414200 3.711444 217 V 2.427134 3.787654 218 V 2.446771 3.883613 219 V 2.480083 3.870902 220 V 2.488487 3.917450 221 V 2.509489 3.978275 222 V 2.519025 4.102153 223 V 2.599804 4.065079 224 V 2.620096 4.223825 225 V 2.646193 3.883731 226 V 2.675497 4.260232 227 V 2.700865 4.316248 228 V 2.751458 4.319914 229 V 2.794045 4.458563 230 V 2.865831 4.731463 231 V 2.897859 4.790437 232 V 2.953713 4.786292 233 V 2.984417 5.006960 234 V 3.052675 4.842605 235 V 3.125702 4.926501 236 V 3.163559 4.938600 237 V 3.969021 10.255415 238 V 4.091091 10.190269 239 V 4.106775 10.201435 240 V 4.150998 10.215758 241 V 4.209093 10.544889 242 V 4.218836 10.370605 243 V 4.241218 10.274371 244 V 4.284963 10.298038 245 V 4.311562 10.266127 246 V 4.348543 10.294404 247 V 4.486003 10.479185 248 V 4.508920 10.351734 249 V 4.565287 10.269006 250 V 4.600411 10.245428 Total kinetic energy from orbitals= 5.768928279568D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513795/Gau-12536.EIn" output file "/scratch/webmo-13362/513795/Gau-12536.EOu" message file "/scratch/webmo-13362/513795/Gau-12536.EMs" fchk file "/scratch/webmo-13362/513795/Gau-12536.EFC" mat. el file "/scratch/webmo-13362/513795/Gau-12536.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513795/Gau-12536.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 96 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 96 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 96 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 234 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 234 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 234 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 288 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 34 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 66 to matrix element file. Write BOND TYPES from file 0 offset 0 length 66 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 34 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 34 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 136 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 34 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 34 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 34 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 34 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 34 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 34 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 34 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 102 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 102 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 31375 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 31375 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 31375 length 31375 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 31375 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 62500 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 94125 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 250 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 62500 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 31375 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 31375 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 31375 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 31375 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: c-t pseudoionone C13H20O NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17775 2 C 1 s Val( 2s) 1.10442 -0.17754 3 C 1 s Ryd( 3s) 0.00020 1.28080 4 C 1 s Ryd( 4s) 0.00003 4.25600 5 C 1 px Val( 2p) 1.21062 -0.07283 6 C 1 px Ryd( 3p) 0.00199 0.64418 7 C 1 py Val( 2p) 1.14643 -0.06108 8 C 1 py Ryd( 3p) 0.00115 0.60430 9 C 1 pz Val( 2p) 1.22273 -0.07821 10 C 1 pz Ryd( 3p) 0.00042 0.63844 11 C 1 dxy Ryd( 3d) 0.00117 2.22457 12 C 1 dxz Ryd( 3d) 0.00152 2.18509 13 C 1 dyz Ryd( 3d) 0.00080 2.04123 14 C 1 dx2y2 Ryd( 3d) 0.00030 1.95260 15 C 1 dz2 Ryd( 3d) 0.00043 1.92298 16 C 2 s Cor( 1s) 2.00000 -10.19109 17 C 2 s Val( 2s) 0.89722 -0.06659 18 C 2 s Ryd( 3s) 0.00038 1.00368 19 C 2 s Ryd( 4s) 0.00007 4.32550 20 C 2 px Val( 2p) 1.08591 0.01487 21 C 2 px Ryd( 3p) 0.00249 0.83507 22 C 2 py Val( 2p) 1.02163 -0.01881 23 C 2 py Ryd( 3p) 0.00364 1.00852 24 C 2 pz Val( 2p) 0.99265 -0.06911 25 C 2 pz Ryd( 3p) 0.00248 0.75933 26 C 2 dxy Ryd( 3d) 0.00085 2.33414 27 C 2 dxz Ryd( 3d) 0.00096 2.05936 28 C 2 dyz Ryd( 3d) 0.00044 2.06005 29 C 2 dx2y2 Ryd( 3d) 0.00075 2.35484 30 C 2 dz2 Ryd( 3d) 0.00040 2.11934 31 C 3 s Cor( 1s) 2.00000 -10.17610 32 C 3 s Val( 2s) 0.95625 -0.07779 33 C 3 s Ryd( 3s) 0.00104 1.12270 34 C 3 s Ryd( 4s) 0.00006 4.23485 35 C 3 px Val( 2p) 1.09822 0.01431 36 C 3 px Ryd( 3p) 0.00230 0.77967 37 C 3 py Val( 2p) 1.10857 -0.03327 38 C 3 py Ryd( 3p) 0.00380 0.98729 39 C 3 pz Val( 2p) 1.05446 -0.07895 40 C 3 pz Ryd( 3p) 0.00294 0.74057 41 C 3 dxy Ryd( 3d) 0.00097 2.30167 42 C 3 dxz Ryd( 3d) 0.00087 2.03536 43 C 3 dyz Ryd( 3d) 0.00057 1.99521 44 C 3 dx2y2 Ryd( 3d) 0.00077 2.32005 45 C 3 dz2 Ryd( 3d) 0.00042 2.09176 46 C 4 s Cor( 1s) 1.99999 -10.18978 47 C 4 s Val( 2s) 1.03959 -0.15516 48 C 4 s Ryd( 3s) 0.00079 1.42871 49 C 4 s Ryd( 4s) 0.00003 4.35371 50 C 4 px Val( 2p) 1.14915 -0.06556 51 C 4 px Ryd( 3p) 0.00366 0.84215 52 C 4 py Val( 2p) 1.14178 -0.06188 53 C 4 py Ryd( 3p) 0.00241 0.78871 54 C 4 pz Val( 2p) 1.12539 -0.06381 55 C 4 pz Ryd( 3p) 0.00090 0.64095 56 C 4 dxy Ryd( 3d) 0.00114 2.27570 57 C 4 dxz Ryd( 3d) 0.00129 2.21380 58 C 4 dyz Ryd( 3d) 0.00098 2.13357 59 C 4 dx2y2 Ryd( 3d) 0.00032 1.95926 60 C 4 dz2 Ryd( 3d) 0.00037 1.97304 61 C 5 s Cor( 1s) 1.99999 -10.19184 62 C 5 s Val( 2s) 1.03910 -0.15891 63 C 5 s Ryd( 3s) 0.00065 1.47510 64 C 5 s Ryd( 4s) 0.00003 4.31491 65 C 5 px Val( 2p) 1.14740 -0.07131 66 C 5 px Ryd( 3p) 0.00329 0.85884 67 C 5 py Val( 2p) 1.14622 -0.06843 68 C 5 py Ryd( 3p) 0.00298 0.81154 69 C 5 pz Val( 2p) 1.13776 -0.07035 70 C 5 pz Ryd( 3p) 0.00114 0.67553 71 C 5 dxy Ryd( 3d) 0.00119 2.27325 72 C 5 dxz Ryd( 3d) 0.00124 2.20609 73 C 5 dyz Ryd( 3d) 0.00097 2.11949 74 C 5 dx2y2 Ryd( 3d) 0.00029 2.00543 75 C 5 dz2 Ryd( 3d) 0.00042 1.96274 76 C 6 s Cor( 1s) 2.00000 -10.21029 77 C 6 s Val( 2s) 0.90020 -0.08418 78 C 6 s Ryd( 3s) 0.00081 1.09065 79 C 6 s Ryd( 4s) 0.00006 4.34132 80 C 6 px Val( 2p) 1.06793 -0.00142 81 C 6 px Ryd( 3p) 0.00272 0.88170 82 C 6 py Val( 2p) 1.02935 -0.02116 83 C 6 py Ryd( 3p) 0.00392 1.08049 84 C 6 pz Val( 2p) 0.93212 -0.09008 85 C 6 pz Ryd( 3p) 0.00329 0.73392 86 C 6 dxy Ryd( 3d) 0.00080 2.37123 87 C 6 dxz Ryd( 3d) 0.00086 2.04336 88 C 6 dyz Ryd( 3d) 0.00036 1.95056 89 C 6 dx2y2 Ryd( 3d) 0.00085 2.36218 90 C 6 dz2 Ryd( 3d) 0.00050 2.18186 91 C 7 s Cor( 1s) 2.00000 -10.18993 92 C 7 s Val( 2s) 0.95632 -0.08094 93 C 7 s Ryd( 3s) 0.00078 1.24013 94 C 7 s Ryd( 4s) 0.00006 4.01446 95 C 7 px Val( 2p) 1.11701 -0.01291 96 C 7 px Ryd( 3p) 0.00356 0.85623 97 C 7 py Val( 2p) 1.13038 -0.03280 98 C 7 py Ryd( 3p) 0.00424 1.00986 99 C 7 pz Val( 2p) 1.05619 -0.09946 100 C 7 pz Ryd( 3p) 0.00091 0.66711 101 C 7 dxy Ryd( 3d) 0.00101 2.37339 102 C 7 dxz Ryd( 3d) 0.00075 2.01071 103 C 7 dyz Ryd( 3d) 0.00038 1.89273 104 C 7 dx2y2 Ryd( 3d) 0.00081 2.33876 105 C 7 dz2 Ryd( 3d) 0.00062 2.15362 106 C 8 s Cor( 1s) 2.00000 -10.20115 107 C 8 s Val( 2s) 0.97122 -0.09103 108 C 8 s Ryd( 3s) 0.00119 1.12169 109 C 8 s Ryd( 4s) 0.00005 4.10444 110 C 8 px Val( 2p) 1.10563 -0.01331 111 C 8 px Ryd( 3p) 0.00389 0.88593 112 C 8 py Val( 2p) 1.13656 -0.02877 113 C 8 py Ryd( 3p) 0.00531 1.03499 114 C 8 pz Val( 2p) 0.92641 -0.09599 115 C 8 pz Ryd( 3p) 0.00062 0.66597 116 C 8 dxy Ryd( 3d) 0.00095 2.36804 117 C 8 dxz Ryd( 3d) 0.00083 2.01078 118 C 8 dyz Ryd( 3d) 0.00047 1.89952 119 C 8 dx2y2 Ryd( 3d) 0.00085 2.37379 120 C 8 dz2 Ryd( 3d) 0.00062 2.13132 121 C 9 s Cor( 1s) 2.00000 -10.18440 122 C 9 s Val( 2s) 0.99839 -0.10663 123 C 9 s Ryd( 3s) 0.00131 1.05293 124 C 9 s Ryd( 4s) 0.00009 4.20829 125 C 9 px Val( 2p) 1.11650 -0.01642 126 C 9 px Ryd( 3p) 0.00299 0.85473 127 C 9 py Val( 2p) 1.13363 -0.04042 128 C 9 py Ryd( 3p) 0.00413 1.01040 129 C 9 pz Val( 2p) 1.07338 -0.10133 130 C 9 pz Ryd( 3p) 0.00146 0.67379 131 C 9 dxy Ryd( 3d) 0.00107 2.32981 132 C 9 dxz Ryd( 3d) 0.00053 2.01999 133 C 9 dyz Ryd( 3d) 0.00035 1.90662 134 C 9 dx2y2 Ryd( 3d) 0.00075 2.35608 135 C 9 dz2 Ryd( 3d) 0.00060 2.14198 136 C 10 s Cor( 1s) 2.00000 -10.26153 137 C 10 s Val( 2s) 0.85603 -0.09518 138 C 10 s Ryd( 3s) 0.00397 1.27083 139 C 10 s Ryd( 4s) 0.00019 3.74845 140 C 10 px Val( 2p) 0.94250 0.00110 141 C 10 px Ryd( 3p) 0.00813 0.93780 142 C 10 py Val( 2p) 0.86317 0.04066 143 C 10 py Ryd( 3p) 0.01335 0.74589 144 C 10 pz Val( 2p) 0.76654 -0.08290 145 C 10 pz Ryd( 3p) 0.00306 0.65177 146 C 10 dxy Ryd( 3d) 0.00180 2.38808 147 C 10 dxz Ryd( 3d) 0.00089 2.02741 148 C 10 dyz Ryd( 3d) 0.00145 2.11594 149 C 10 dx2y2 Ryd( 3d) 0.00279 2.44480 150 C 10 dz2 Ryd( 3d) 0.00071 2.21528 151 C 11 s Cor( 1s) 1.99999 -10.17992 152 C 11 s Val( 2s) 1.13818 -0.19893 153 C 11 s Ryd( 3s) 0.00026 1.36698 154 C 11 s Ryd( 4s) 0.00002 4.17673 155 C 11 px Val( 2p) 1.12158 -0.07076 156 C 11 px Ryd( 3p) 0.00086 0.54753 157 C 11 py Val( 2p) 1.26448 -0.08756 158 C 11 py Ryd( 3p) 0.00209 0.69893 159 C 11 pz Val( 2p) 1.23251 -0.08896 160 C 11 pz Ryd( 3p) 0.00024 0.62984 161 C 11 dxy Ryd( 3d) 0.00076 2.07217 162 C 11 dxz Ryd( 3d) 0.00040 1.92899 163 C 11 dyz Ryd( 3d) 0.00089 1.97579 164 C 11 dx2y2 Ryd( 3d) 0.00101 2.15386 165 C 11 dz2 Ryd( 3d) 0.00107 2.12773 166 H 12 s Val( 1s) 0.74373 0.11533 167 H 12 s Ryd( 2s) 0.00162 0.65618 168 H 13 s Val( 1s) 0.75270 0.08839 169 H 13 s Ryd( 2s) 0.00077 0.66019 170 H 14 s Val( 1s) 0.75262 0.08849 171 H 14 s Ryd( 2s) 0.00077 0.66010 172 O 15 s Cor( 1s) 2.00000 -19.11856 173 O 15 s Val( 2s) 1.70044 -0.64526 174 O 15 s Ryd( 3s) 0.00042 1.91338 175 O 15 s Ryd( 4s) 0.00003 3.61689 176 O 15 px Val( 2p) 1.78816 -0.23979 177 O 15 px Ryd( 3p) 0.00201 1.21457 178 O 15 py Val( 2p) 1.66371 -0.25080 179 O 15 py Ryd( 3p) 0.00090 1.24749 180 O 15 pz Val( 2p) 1.39653 -0.22394 181 O 15 pz Ryd( 3p) 0.00050 1.05754 182 O 15 dxy Ryd( 3d) 0.00344 2.30747 183 O 15 dxz Ryd( 3d) 0.00113 1.95322 184 O 15 dyz Ryd( 3d) 0.00276 2.08225 185 O 15 dx2y2 Ryd( 3d) 0.00300 2.20080 186 O 15 dz2 Ryd( 3d) 0.00148 2.01908 187 H 16 s Val( 1s) 0.77516 0.09554 188 H 16 s Ryd( 2s) 0.00106 0.61327 189 H 17 s Val( 1s) 0.75308 0.11560 190 H 17 s Ryd( 2s) 0.00251 0.71179 191 H 18 s Val( 1s) 0.77038 0.09682 192 H 18 s Ryd( 2s) 0.00138 0.62847 193 C 19 s Cor( 1s) 1.99999 -10.19054 194 C 19 s Val( 2s) 1.10418 -0.19050 195 C 19 s Ryd( 3s) 0.00018 1.28815 196 C 19 s Ryd( 4s) 0.00003 4.25682 197 C 19 px Val( 2p) 1.22701 -0.08934 198 C 19 px Ryd( 3p) 0.00229 0.64602 199 C 19 py Val( 2p) 1.11864 -0.06836 200 C 19 py Ryd( 3p) 0.00118 0.57204 201 C 19 pz Val( 2p) 1.24105 -0.09549 202 C 19 pz Ryd( 3p) 0.00034 0.63875 203 C 19 dxy Ryd( 3d) 0.00096 2.17445 204 C 19 dxz Ryd( 3d) 0.00134 2.11767 205 C 19 dyz Ryd( 3d) 0.00056 1.90152 206 C 19 dx2y2 Ryd( 3d) 0.00058 2.06122 207 C 19 dz2 Ryd( 3d) 0.00079 2.03821 208 H 20 s Val( 1s) 0.75847 0.09595 209 H 20 s Ryd( 2s) 0.00082 0.66592 210 H 21 s Val( 1s) 0.75688 0.08669 211 H 21 s Ryd( 2s) 0.00102 0.69685 212 H 22 s Val( 1s) 0.75361 0.08641 213 H 22 s Ryd( 2s) 0.00115 0.66639 214 H 23 s Val( 1s) 0.75290 0.09896 215 H 23 s Ryd( 2s) 0.00174 0.67641 216 H 24 s Val( 1s) 0.75353 0.10598 217 H 24 s Ryd( 2s) 0.00126 0.74086 218 H 25 s Val( 1s) 0.75071 0.10496 219 H 25 s Ryd( 2s) 0.00157 0.68252 220 H 26 s Val( 1s) 0.77004 0.10239 221 H 26 s Ryd( 2s) 0.00119 0.77421 222 H 27 s Val( 1s) 0.77693 0.10619 223 H 27 s Ryd( 2s) 0.00143 0.65125 224 C 28 s Cor( 1s) 1.99999 -10.18104 225 C 28 s Val( 2s) 1.10129 -0.17848 226 C 28 s Ryd( 3s) 0.00020 1.29905 227 C 28 s Ryd( 4s) 0.00002 4.26093 228 C 28 px Val( 2p) 1.19587 -0.07442 229 C 28 px Ryd( 3p) 0.00159 0.62776 230 C 28 py Val( 2p) 1.17175 -0.06587 231 C 28 py Ryd( 3p) 0.00137 0.62792 232 C 28 pz Val( 2p) 1.22268 -0.08109 233 C 28 pz Ryd( 3p) 0.00037 0.63823 234 C 28 dxy Ryd( 3d) 0.00115 2.21460 235 C 28 dxz Ryd( 3d) 0.00148 2.18916 236 C 28 dyz Ryd( 3d) 0.00077 2.02873 237 C 28 dx2y2 Ryd( 3d) 0.00033 1.95640 238 C 28 dz2 Ryd( 3d) 0.00046 1.92234 239 H 29 s Val( 1s) 0.76619 0.10475 240 H 29 s Ryd( 2s) 0.00068 0.72272 241 H 30 s Val( 1s) 0.75897 0.09392 242 H 30 s Ryd( 2s) 0.00122 0.67039 243 H 31 s Val( 1s) 0.76006 0.09281 244 H 31 s Ryd( 2s) 0.00118 0.67037 245 H 32 s Val( 1s) 0.76123 0.10666 246 H 32 s Ryd( 2s) 0.00083 0.67694 247 H 33 s Val( 1s) 0.76330 0.09498 248 H 33 s Ryd( 2s) 0.00125 0.67255 249 H 34 s Val( 1s) 0.76256 0.09568 250 H 34 s Ryd( 2s) 0.00127 0.67255 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.69218 1.99999 4.68418 0.00800 6.69218 C 2 -0.00986 2.00000 3.99741 0.01245 6.00986 C 3 -0.23124 2.00000 4.21750 0.01375 6.23124 C 4 -0.46780 1.99999 4.45590 0.01190 6.46780 C 5 -0.48268 1.99999 4.47048 0.01220 6.48268 C 6 0.05623 2.00000 3.92960 0.01418 5.94377 C 7 -0.27302 2.00000 4.25990 0.01312 6.27302 C 8 -0.15459 2.00000 4.13982 0.01478 6.15459 C 9 -0.33518 2.00000 4.32191 0.01328 6.33518 C 10 0.53541 2.00000 3.42825 0.03635 5.46459 C 11 -0.76434 1.99999 4.75675 0.00759 6.76434 H 12 0.25465 0.00000 0.74373 0.00162 0.74535 H 13 0.24652 0.00000 0.75270 0.00077 0.75348 H 14 0.24660 0.00000 0.75262 0.00077 0.75340 O 15 -0.56451 2.00000 6.54885 0.01567 8.56451 H 16 0.22378 0.00000 0.77516 0.00106 0.77622 H 17 0.24441 0.00000 0.75308 0.00251 0.75559 H 18 0.22824 0.00000 0.77038 0.00138 0.77176 C 19 -0.69911 1.99999 4.69088 0.00824 6.69911 H 20 0.24070 0.00000 0.75847 0.00082 0.75930 H 21 0.24210 0.00000 0.75688 0.00102 0.75790 H 22 0.24523 0.00000 0.75361 0.00115 0.75477 H 23 0.24536 0.00000 0.75290 0.00174 0.75464 H 24 0.24521 0.00000 0.75353 0.00126 0.75479 H 25 0.24772 0.00000 0.75071 0.00157 0.75228 H 26 0.22877 0.00000 0.77004 0.00119 0.77123 H 27 0.22164 0.00000 0.77693 0.00143 0.77836 C 28 -0.69934 1.99999 4.69159 0.00775 6.69934 H 29 0.23314 0.00000 0.76619 0.00068 0.76686 H 30 0.23981 0.00000 0.75897 0.00122 0.76019 H 31 0.23876 0.00000 0.76006 0.00118 0.76124 H 32 0.23795 0.00000 0.76123 0.00083 0.76205 H 33 0.23545 0.00000 0.76330 0.00125 0.76455 H 34 0.23617 0.00000 0.76256 0.00127 0.76383 ==================================================================== * Total * 0.00000 27.99994 77.78608 0.21398 106.00000 Natural Population --------------------------------------------------------- Core 27.99994 ( 99.9998% of 28) Valence 77.78608 ( 99.7257% of 78) Natural Minimal Basis 105.78602 ( 99.7981% of 106) Natural Rydberg Basis 0.21398 ( 0.2019% of 106) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.58) C 2 [core]2s( 0.90)2p( 3.10)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2s( 1.04)2p( 3.42)3p( 0.01) C 5 [core]2s( 1.04)2p( 3.43)3p( 0.01) C 6 [core]2s( 0.90)2p( 3.03)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.30)3p( 0.01) C 8 [core]2s( 0.97)2p( 3.17)3p( 0.01) C 9 [core]2s( 1.00)2p( 3.32)3p( 0.01) C 10 [core]2s( 0.86)2p( 2.57)3p( 0.02)3d( 0.01) C 11 [core]2s( 1.14)2p( 3.62) H 12 1s( 0.74) H 13 1s( 0.75) H 14 1s( 0.75) O 15 [core]2s( 1.70)2p( 4.85)3d( 0.01) H 16 1s( 0.78) H 17 1s( 0.75) H 18 1s( 0.77) C 19 [core]2s( 1.10)2p( 3.59) H 20 1s( 0.76) H 21 1s( 0.76) H 22 1s( 0.75) H 23 1s( 0.75) H 24 1s( 0.75) H 25 1s( 0.75) H 26 1s( 0.77) H 27 1s( 0.78) C 28 [core]2s( 1.10)2p( 3.59) H 29 1s( 0.77) H 30 1s( 0.76) H 31 1s( 0.76) H 32 1s( 0.76) H 33 1s( 0.76) H 34 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 102.25524 3.74476 14 34 0 5 4 5 2 2 1.88 103.26952 2.73048 14 35 0 4 2 3 3 2 1.84 104.06977 1.93023 14 36 0 3 1 3 4 2 1.83 104.83842 1.16158 14 37 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99994 (100.000% of 28) Valence Lewis 76.83848 ( 98.511% of 78) ================== ============================= Total Lewis 104.83842 ( 98.904% of 106) ----------------------------------------------------- Valence non-Lewis 1.01580 ( 0.958% of 106) Rydberg non-Lewis 0.14578 ( 0.138% of 106) ================== ============================= Total non-Lewis 1.16158 ( 1.096% of 106) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (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. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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. (2.00000) CR ( 1) O 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 1) C 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 1) C 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 15. (1.97820) LP ( 1) O 15 s( 57.95%)p 0.72( 42.00%)d 0.00( 0.05%) 0.0000 0.7612 0.0071 0.0005 0.3003 -0.0002 -0.5416 -0.0004 -0.1908 0.0000 0.0136 0.0056 -0.0095 0.0087 0.0094 16. (1.88764) LP ( 2) O 15 s( 0.01%)p99.99( 99.82%)d14.67( 0.17%) 0.0000 0.0099 0.0041 -0.0001 0.8488 0.0100 0.5182 0.0066 -0.0954 -0.0010 0.0196 0.0121 0.0028 -0.0337 -0.0023 17. (1.98111) BD ( 1) C 1- C 2 ( 49.82%) 0.7059* C 1 s( 29.30%)p 2.41( 70.64%)d 0.00( 0.06%) 0.0000 0.5413 -0.0073 -0.0032 -0.4253 -0.0031 0.6696 0.0025 0.2778 0.0009 -0.0166 -0.0069 0.0109 -0.0084 -0.0077 ( 50.18%) 0.7083* C 2 s( 30.42%)p 2.29( 69.53%)d 0.00( 0.05%) 0.0000 0.5516 0.0041 0.0012 0.4137 -0.0036 -0.6681 0.0025 -0.2788 0.0006 -0.0138 -0.0053 0.0119 -0.0060 -0.0098 18. (1.99056) BD ( 1) C 1- H 32 ( 61.92%) 0.7869* C 1 s( 24.26%)p 3.12( 75.66%)d 0.00( 0.08%) 0.0000 0.4926 0.0001 0.0009 -0.5366 0.0150 -0.6089 -0.0045 -0.3124 -0.0010 0.0212 0.0110 0.0124 -0.0017 -0.0093 ( 38.08%) 0.6171* H 32 s(100.00%) 1.0000 0.0007 19. (1.98195) BD ( 1) C 1- H 33 ( 61.82%) 0.7862* C 1 s( 23.20%)p 3.31( 76.72%)d 0.00( 0.08%) 0.0000 0.4816 0.0028 0.0010 0.5545 0.0000 0.2281 -0.0144 -0.6383 -0.0055 0.0091 -0.0232 -0.0108 0.0078 0.0071 ( 38.18%) 0.6179* H 33 s(100.00%) 1.0000 0.0020 20. (1.98193) BD ( 1) C 1- H 34 ( 61.85%) 0.7865* C 1 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 0.4818 0.0029 0.0010 0.4716 0.0000 -0.3573 -0.0136 0.6455 -0.0073 -0.0108 0.0205 -0.0137 0.0040 0.0104 ( 38.15%) 0.6176* H 34 s(100.00%) 1.0000 0.0021 21. (1.98260) BD ( 1) C 2- C 3 ( 50.57%) 0.7112* C 2 s( 38.75%)p 1.58( 61.20%)d 0.00( 0.05%) 0.0000 0.6224 -0.0085 -0.0020 -0.7791 -0.0168 0.0506 -0.0039 -0.0458 -0.0012 -0.0021 0.0022 0.0012 0.0195 -0.0125 ( 49.43%) 0.7030* C 3 s( 39.80%)p 1.51( 60.13%)d 0.00( 0.07%) 0.0000 0.6307 -0.0162 -0.0024 0.7745 0.0211 0.0090 -0.0083 0.0291 -0.0034 0.0007 0.0022 0.0018 0.0215 -0.0141 22. (1.94109) BD ( 2) C 2- C 3 ( 48.67%) 0.6976* C 2 s( 0.01%)p99.99( 99.91%)d 6.19( 0.07%) 0.0000 0.0109 -0.0013 -0.0001 -0.0715 0.0001 -0.4138 0.0083 0.9069 -0.0180 0.0111 -0.0246 0.0012 0.0022 -0.0025 ( 51.33%) 0.7165* C 3 s( 0.02%)p99.99( 99.91%)d 2.70( 0.07%) 0.0000 0.0148 -0.0055 0.0006 -0.0413 -0.0019 -0.4168 0.0106 0.9073 -0.0182 -0.0105 0.0237 -0.0001 -0.0009 0.0023 23. (1.98275) BD ( 1) C 2- C 28 ( 49.95%) 0.7067* C 2 s( 30.76%)p 2.25( 69.19%)d 0.00( 0.05%) 0.0000 0.5546 0.0048 0.0009 0.4647 -0.0004 0.6158 -0.0003 0.3110 -0.0001 0.0147 0.0079 0.0118 -0.0026 -0.0088 ( 50.05%) 0.7075* C 28 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 0.5402 -0.0075 -0.0031 -0.5002 -0.0030 -0.6026 -0.0014 -0.3070 -0.0011 0.0177 0.0089 0.0107 -0.0039 -0.0066 24. (1.97994) BD ( 1) C 3- C 4 ( 49.21%) 0.7015* C 3 s( 33.14%)p 2.02( 66.80%)d 0.00( 0.05%) 0.0000 0.5757 -0.0025 -0.0001 -0.4850 -0.0138 0.6089 -0.0072 0.2484 0.0061 -0.0164 -0.0056 0.0106 -0.0037 -0.0108 ( 50.79%) 0.7127* C 4 s( 28.12%)p 2.55( 71.83%)d 0.00( 0.05%) 0.0000 0.5301 -0.0127 -0.0010 0.5331 -0.0007 -0.6112 -0.0113 -0.2458 0.0079 -0.0181 -0.0079 0.0093 -0.0026 -0.0080 25. (1.97656) BD ( 1) C 3- H 27 ( 61.18%) 0.7822* C 3 s( 27.00%)p 2.70( 72.91%)d 0.00( 0.09%) 0.0000 0.5194 0.0165 0.0025 -0.4021 0.0013 -0.6740 0.0049 -0.3363 0.0055 0.0171 0.0093 0.0176 -0.0095 -0.0095 ( 38.82%) 0.6230* H 27 s(100.00%) 1.0000 0.0028 26. (1.96260) BD ( 1) C 4- C 5 ( 49.48%) 0.7034* C 4 s( 26.00%)p 2.85( 73.96%)d 0.00( 0.05%) 0.0000 0.5098 -0.0075 -0.0014 -0.4283 0.0007 0.3361 0.0040 -0.6657 -0.0045 -0.0070 0.0144 -0.0106 0.0019 0.0097 ( 50.52%) 0.7108* C 5 s( 26.31%)p 2.80( 73.65%)d 0.00( 0.04%) 0.0000 0.5129 -0.0073 -0.0019 0.4289 0.0038 -0.3249 -0.0071 0.6685 0.0041 -0.0061 0.0138 -0.0095 0.0018 0.0103 27. (1.97367) BD ( 1) C 4- H 25 ( 62.45%) 0.7903* C 4 s( 22.53%)p 3.44( 77.39%)d 0.00( 0.09%) 0.0000 0.4745 0.0097 0.0010 -0.5822 0.0148 -0.3270 0.0075 0.5723 0.0103 0.0129 -0.0216 -0.0126 0.0073 0.0028 ( 37.55%) 0.6128* H 25 s(100.00%) 1.0000 0.0029 28. (1.98154) BD ( 1) C 4- H 26 ( 61.60%) 0.7848* C 4 s( 23.38%)p 3.27( 76.54%)d 0.00( 0.08%) 0.0000 0.4835 0.0068 0.0011 0.4382 -0.0103 0.6368 -0.0088 0.4094 0.0118 0.0179 0.0118 0.0172 -0.0071 -0.0057 ( 38.40%) 0.6197* H 26 s(100.00%) 1.0000 0.0021 29. (1.97644) BD ( 1) C 5- C 6 ( 49.76%) 0.7054* C 5 s( 27.75%)p 2.60( 72.19%)d 0.00( 0.06%) 0.0000 0.5267 -0.0096 -0.0018 -0.5382 -0.0043 0.6122 0.0057 0.2391 -0.0141 -0.0196 -0.0079 0.0090 -0.0028 -0.0089 ( 50.24%) 0.7088* C 6 s( 31.49%)p 2.17( 68.46%)d 0.00( 0.05%) 0.0000 0.5611 0.0100 0.0011 0.5069 -0.0063 -0.6101 0.0080 -0.2350 -0.0077 -0.0157 -0.0070 0.0078 -0.0025 -0.0111 30. (1.97710) BD ( 1) C 5- H 23 ( 62.36%) 0.7897* C 5 s( 22.63%)p 3.41( 77.28%)d 0.00( 0.09%) 0.0000 0.4757 0.0072 0.0016 0.5776 -0.0112 0.3243 -0.0148 -0.5775 -0.0108 0.0126 -0.0214 -0.0135 0.0065 0.0031 ( 37.64%) 0.6135* H 23 s(100.00%) 1.0000 0.0030 31. (1.97988) BD ( 1) C 5- H 24 ( 62.34%) 0.7896* C 5 s( 23.29%)p 3.29( 76.62%)d 0.00( 0.08%) 0.0000 0.4826 0.0056 0.0015 -0.4374 0.0135 -0.6428 0.0100 -0.4016 -0.0152 0.0182 0.0119 0.0166 -0.0068 -0.0062 ( 37.66%) 0.6136* H 24 s(100.00%) 1.0000 0.0020 32. (1.98211) BD ( 1) C 6- C 7 ( 50.14%) 0.7081* C 6 s( 37.77%)p 1.65( 62.17%)d 0.00( 0.06%) 0.0000 0.6145 -0.0116 -0.0024 -0.7655 -0.0191 -0.1249 0.0060 0.1403 0.0053 0.0059 -0.0080 -0.0008 0.0180 -0.0117 ( 49.86%) 0.7061* C 7 s( 38.69%)p 1.58( 61.24%)d 0.00( 0.07%) 0.0000 0.6219 -0.0118 -0.0008 0.7601 0.0111 0.0956 0.0145 -0.1587 -0.0001 0.0035 -0.0093 0.0003 0.0194 -0.0133 33. (1.84474) BD ( 2) C 6- C 7 ( 46.42%) 0.6813* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 -0.0013 0.0045 0.0003 0.2068 -0.0076 -0.1978 0.0067 0.9576 -0.0174 0.0043 -0.0242 -0.0044 -0.0066 0.0085 ( 53.58%) 0.7320* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0029 0.0008 -0.0003 0.2219 -0.0036 -0.1979 0.0024 0.9544 -0.0105 -0.0052 0.0198 -0.0021 0.0042 -0.0095 34. (1.98285) BD ( 1) C 6- C 19 ( 50.26%) 0.7089* C 6 s( 30.67%)p 2.26( 69.28%)d 0.00( 0.05%) 0.0000 0.5538 0.0010 0.0014 0.3366 -0.0031 0.7565 0.0018 0.0843 -0.0010 0.0127 0.0006 0.0048 -0.0118 -0.0127 ( 49.74%) 0.7053* C 19 s( 29.17%)p 2.43( 70.76%)d 0.00( 0.06%) 0.0000 0.5401 -0.0081 -0.0027 -0.3479 -0.0037 -0.7620 -0.0033 -0.0771 -0.0002 0.0157 0.0018 0.0034 -0.0145 -0.0117 35. (1.97979) BD ( 1) C 7- C 8 ( 49.99%) 0.7070* C 7 s( 33.81%)p 1.96( 66.13%)d 0.00( 0.06%) 0.0000 0.5814 -0.0085 0.0004 -0.3983 -0.0140 -0.7066 -0.0033 -0.0557 0.0022 0.0160 0.0001 0.0040 -0.0118 -0.0143 ( 50.01%) 0.7072* C 8 s( 34.34%)p 1.91( 65.60%)d 0.00( 0.06%) 0.0000 0.5860 -0.0074 -0.0003 0.4100 0.0043 0.6967 0.0014 0.0494 -0.0009 0.0164 0.0001 0.0037 -0.0109 -0.0138 36. (1.97783) BD ( 1) C 7- H 18 ( 61.58%) 0.7847* C 7 s( 27.48%)p 2.64( 72.44%)d 0.00( 0.08%) 0.0000 0.5239 0.0175 0.0005 -0.4616 0.0043 0.6717 -0.0104 0.2450 -0.0031 -0.0191 -0.0084 0.0117 -0.0078 -0.0129 ( 38.42%) 0.6199* H 18 s(100.00%) 1.0000 0.0029 37. (1.98337) BD ( 1) C 8- C 9 ( 50.35%) 0.7096* C 8 s( 37.58%)p 1.66( 62.35%)d 0.00( 0.06%) 0.0000 0.6128 -0.0166 -0.0004 -0.7672 -0.0153 -0.0761 -0.0049 0.1697 0.0029 0.0024 -0.0104 0.0007 0.0192 -0.0129 ( 49.65%) 0.7046* C 9 s( 38.19%)p 1.62( 61.75%)d 0.00( 0.06%) 0.0000 0.6176 -0.0194 -0.0022 0.7598 0.0221 0.1024 0.0127 -0.1706 -0.0027 0.0038 -0.0100 0.0003 0.0190 -0.0127 38. (1.83010) BD ( 2) C 8- C 9 ( 45.16%) 0.6720* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0032 0.0003 0.0000 0.2332 -0.0015 -0.2071 0.0015 0.9497 -0.0062 0.0056 -0.0225 0.0006 -0.0056 0.0111 ( 54.84%) 0.7406* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0019 -0.0001 0.0000 0.2393 -0.0035 -0.2071 0.0031 0.9482 -0.0141 -0.0050 0.0167 -0.0032 0.0036 -0.0094 39. (1.97566) BD ( 1) C 8- H 17 ( 62.59%) 0.7911* C 8 s( 28.05%)p 2.56( 71.86%)d 0.00( 0.08%) 0.0000 0.5293 0.0201 0.0008 0.4333 -0.0109 -0.6817 0.0088 -0.2568 0.0044 -0.0180 -0.0078 0.0123 -0.0104 -0.0127 ( 37.41%) 0.6117* H 17 s(100.00%) 1.0000 0.0053 40. (1.98445) BD ( 1) C 9- C 10 ( 51.53%) 0.7178* C 9 s( 32.45%)p 2.08( 67.49%)d 0.00( 0.06%) 0.0000 0.5697 0.0014 -0.0014 -0.3793 -0.0106 -0.7258 0.0032 -0.0639 0.0033 0.0157 0.0004 0.0043 -0.0128 -0.0138 ( 48.47%) 0.6962* C 10 s( 34.99%)p 1.86( 64.95%)d 0.00( 0.06%) 0.0000 0.5914 0.0129 -0.0016 0.3931 -0.0018 0.7013 -0.0046 0.0557 -0.0005 0.0166 0.0029 0.0030 -0.0148 -0.0102 41. (1.98216) BD ( 1) C 9- H 16 ( 61.40%) 0.7836* C 9 s( 29.33%)p 2.41( 70.59%)d 0.00( 0.08%) 0.0000 0.5414 0.0109 0.0039 -0.4691 0.0022 0.6472 -0.0039 0.2587 -0.0013 -0.0193 -0.0090 0.0119 -0.0066 -0.0121 ( 38.60%) 0.6213* H 16 s(100.00%) 1.0000 0.0026 42. (1.99137) BD ( 1) C 10- C 11 ( 48.45%) 0.6961* C 10 s( 33.95%)p 1.94( 65.99%)d 0.00( 0.06%) 0.0000 0.5825 0.0157 -0.0007 -0.7894 0.0093 -0.0629 -0.0184 0.1798 -0.0063 -0.0008 -0.0090 -0.0008 0.0203 -0.0079 ( 51.55%) 0.7180* C 11 s( 27.50%)p 2.63( 72.43%)d 0.00( 0.06%) 0.0000 0.5244 -0.0038 -0.0028 0.8275 0.0031 0.0299 -0.0075 -0.1964 -0.0024 0.0032 -0.0091 -0.0014 0.0214 -0.0095 43. (1.99628) BD ( 1) C 10- O 15 ( 34.14%) 0.5843* C 10 s( 30.93%)p 2.23( 68.90%)d 0.01( 0.17%) 0.0000 0.5545 -0.0422 0.0052 0.4077 0.0292 -0.6759 -0.0606 -0.2471 -0.0202 -0.0306 -0.0092 0.0164 -0.0154 -0.0115 ( 65.86%) 0.8116* O 15 s( 42.01%)p 1.37( 57.68%)d 0.01( 0.30%) 0.0000 0.6480 -0.0128 -0.0011 -0.3650 0.0064 0.6270 -0.0081 0.2244 -0.0033 -0.0391 -0.0127 0.0229 -0.0222 -0.0181 44. (1.97354) BD ( 2) C 10- O 15 ( 33.00%) 0.5745* C 10 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0004 0.0000 0.0000 0.2328 -0.0077 -0.2061 0.0068 0.9487 -0.0316 -0.0138 0.0198 -0.0329 -0.0021 -0.0232 ( 67.00%) 0.8185* O 15 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0004 0.0000 0.0000 0.2320 -0.0029 -0.2052 0.0025 0.9493 -0.0118 0.0150 -0.0202 0.0374 0.0029 0.0253 45. (1.99071) BD ( 1) C 11- H 12 ( 62.78%) 0.7923* C 11 s( 25.01%)p 2.99( 74.91%)d 0.00( 0.08%) 0.0000 0.5001 -0.0007 0.0006 -0.3107 -0.0075 -0.8018 0.0086 -0.0975 0.0037 0.0139 0.0015 0.0059 -0.0184 -0.0136 ( 37.22%) 0.6101* H 12 s(100.00%) 1.0000 0.0012 46. (1.97538) BD ( 1) C 11- H 13 ( 62.08%) 0.7879* C 11 s( 23.73%)p 3.21( 76.19%)d 0.00( 0.08%) 0.0000 0.4871 0.0008 0.0010 -0.1210 -0.0132 0.2499 -0.0068 0.8274 0.0018 -0.0022 -0.0032 0.0160 -0.0013 0.0237 ( 37.92%) 0.6158* H 13 s(100.00%) 1.0000 0.0007 47. (1.97538) BD ( 1) C 11- H 14 ( 62.08%) 0.7879* C 11 s( 23.73%)p 3.21( 76.19%)d 0.00( 0.08%) 0.0000 0.4871 0.0008 0.0010 -0.4504 -0.0132 0.5409 -0.0068 -0.5160 0.0018 -0.0158 0.0122 -0.0202 -0.0052 0.0012 ( 37.92%) 0.6158* H 14 s(100.00%) 1.0000 0.0007 48. (1.99057) BD ( 1) C 19- H 20 ( 62.06%) 0.7878* C 19 s( 24.34%)p 3.10( 75.58%)d 0.00( 0.08%) 0.0000 0.4934 0.0004 0.0008 -0.5756 0.0148 0.5826 0.0068 0.2912 -0.0017 -0.0214 -0.0114 0.0111 0.0009 -0.0099 ( 37.94%) 0.6159* H 20 s(100.00%) 1.0000 0.0007 49. (1.97820) BD ( 1) C 19- H 21 ( 62.05%) 0.7877* C 19 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.08%) 0.0000 0.4827 0.0030 0.0008 0.6735 -0.0019 -0.0222 0.0165 0.5584 0.0027 -0.0022 0.0247 -0.0029 0.0146 0.0021 ( 37.95%) 0.6161* H 21 s(100.00%) 1.0000 0.0017 50. (1.97674) BD ( 1) C 19- H 22 ( 62.20%) 0.7886* C 19 s( 23.16%)p 3.31( 76.76%)d 0.00( 0.08%) 0.0000 0.4812 0.0033 0.0007 0.3046 -0.0011 0.2797 0.0147 -0.7722 0.0048 0.0057 -0.0158 -0.0117 0.0013 0.0205 ( 37.80%) 0.6148* H 22 s(100.00%) 1.0000 0.0019 51. (1.98971) BD ( 1) C 28- H 29 ( 61.70%) 0.7855* C 28 s( 24.51%)p 3.08( 75.41%)d 0.00( 0.08%) 0.0000 0.4951 -0.0009 0.0009 -0.4585 0.0151 0.6844 0.0031 0.2741 0.0026 -0.0204 -0.0080 0.0125 -0.0081 -0.0105 ( 38.30%) 0.6189* H 29 s(100.00%) 1.0000 0.0005 52. (1.98091) BD ( 1) C 28- H 30 ( 62.01%) 0.7875* C 28 s( 23.15%)p 3.32( 76.77%)d 0.00( 0.08%) 0.0000 0.4811 0.0034 0.0009 0.4701 0.0016 -0.3029 0.0137 0.6743 0.0052 -0.0097 0.0206 -0.0145 0.0034 0.0098 ( 37.99%) 0.6164* H 30 s(100.00%) 1.0000 0.0020 53. (1.98104) BD ( 1) C 28- H 31 ( 61.95%) 0.7871* C 28 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) 0.0000 0.4809 0.0034 0.0009 0.5633 0.0016 0.2750 0.0129 -0.6122 0.0070 0.0095 -0.0229 -0.0095 0.0085 0.0079 ( 38.05%) 0.6169* H 31 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 54. (0.01577) BD*( 1) C 1- C 2 ( 50.18%) 0.7083* C 1 s( 29.30%)p 2.41( 70.64%)d 0.00( 0.06%) 0.0000 -0.5413 0.0073 0.0032 0.4253 0.0031 -0.6696 -0.0025 -0.2778 -0.0009 0.0166 0.0069 -0.0109 0.0084 0.0077 ( 49.82%) -0.7059* C 2 s( 30.42%)p 2.29( 69.53%)d 0.00( 0.05%) 0.0000 -0.5516 -0.0041 -0.0012 -0.4137 0.0036 0.6681 -0.0025 0.2788 -0.0006 0.0138 0.0053 -0.0119 0.0060 0.0098 55. (0.00522) BD*( 1) C 1- H 32 ( 38.08%) 0.6171* C 1 s( 24.26%)p 3.12( 75.66%)d 0.00( 0.08%) 0.0000 -0.4926 -0.0001 -0.0009 0.5366 -0.0150 0.6089 0.0045 0.3124 0.0010 -0.0212 -0.0110 -0.0124 0.0017 0.0093 ( 61.92%) -0.7869* H 32 s(100.00%) -1.0000 -0.0007 56. (0.01055) BD*( 1) C 1- H 33 ( 38.18%) 0.6179* C 1 s( 23.20%)p 3.31( 76.72%)d 0.00( 0.08%) 0.0000 -0.4816 -0.0028 -0.0010 -0.5545 0.0000 -0.2281 0.0144 0.6383 0.0055 -0.0091 0.0232 0.0108 -0.0078 -0.0071 ( 61.82%) -0.7862* H 33 s(100.00%) -1.0000 -0.0020 57. (0.01057) BD*( 1) C 1- H 34 ( 38.15%) 0.6176* C 1 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 -0.4818 -0.0029 -0.0010 -0.4716 0.0000 0.3573 0.0136 -0.6455 0.0073 0.0108 -0.0205 0.0137 -0.0040 -0.0104 ( 61.85%) -0.7865* H 34 s(100.00%) -1.0000 -0.0021 58. (0.01832) BD*( 1) C 2- C 3 ( 49.43%) 0.7030* C 2 s( 38.75%)p 1.58( 61.20%)d 0.00( 0.05%) 0.0000 -0.6224 0.0085 0.0020 0.7791 0.0168 -0.0506 0.0039 0.0458 0.0012 0.0021 -0.0022 -0.0012 -0.0195 0.0125 ( 50.57%) -0.7112* C 3 s( 39.80%)p 1.51( 60.13%)d 0.00( 0.07%) 0.0000 -0.6307 0.0162 0.0024 -0.7745 -0.0211 -0.0090 0.0083 -0.0291 0.0034 -0.0007 -0.0022 -0.0018 -0.0215 0.0141 59. (0.07959) BD*( 2) C 2- C 3 ( 51.33%) 0.7165* C 2 s( 0.01%)p99.99( 99.91%)d 6.19( 0.07%) 0.0000 -0.0109 0.0013 0.0001 0.0715 -0.0001 0.4138 -0.0083 -0.9069 0.0180 -0.0111 0.0246 -0.0012 -0.0022 0.0025 ( 48.67%) -0.6976* C 3 s( 0.02%)p99.99( 99.91%)d 2.70( 0.07%) 0.0000 -0.0148 0.0055 -0.0006 0.0413 0.0019 0.4168 -0.0106 -0.9073 0.0182 0.0105 -0.0237 0.0001 0.0009 -0.0023 60. (0.02035) BD*( 1) C 2- C 28 ( 50.05%) 0.7075* C 2 s( 30.76%)p 2.25( 69.19%)d 0.00( 0.05%) 0.0000 0.5546 0.0048 0.0009 0.4647 -0.0004 0.6158 -0.0003 0.3110 -0.0001 0.0147 0.0079 0.0118 -0.0026 -0.0088 ( 49.95%) -0.7067* C 28 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 0.5402 -0.0075 -0.0031 -0.5002 -0.0030 -0.6026 -0.0014 -0.3070 -0.0011 0.0177 0.0089 0.0107 -0.0039 -0.0066 61. (0.01557) BD*( 1) C 3- C 4 ( 50.79%) 0.7127* C 3 s( 33.14%)p 2.02( 66.80%)d 0.00( 0.05%) 0.0000 0.5757 -0.0025 -0.0001 -0.4850 -0.0138 0.6089 -0.0072 0.2484 0.0061 -0.0164 -0.0056 0.0106 -0.0037 -0.0108 ( 49.21%) -0.7015* C 4 s( 28.12%)p 2.55( 71.83%)d 0.00( 0.05%) 0.0000 0.5301 -0.0127 -0.0010 0.5331 -0.0007 -0.6112 -0.0113 -0.2458 0.0079 -0.0181 -0.0079 0.0093 -0.0026 -0.0080 62. (0.01584) BD*( 1) C 3- H 27 ( 38.82%) 0.6230* C 3 s( 27.00%)p 2.70( 72.91%)d 0.00( 0.09%) 0.0000 -0.5194 -0.0165 -0.0025 0.4021 -0.0013 0.6740 -0.0049 0.3363 -0.0055 -0.0171 -0.0093 -0.0176 0.0095 0.0095 ( 61.18%) -0.7822* H 27 s(100.00%) -1.0000 -0.0028 63. (0.02173) BD*( 1) C 4- C 5 ( 50.52%) 0.7108* C 4 s( 26.00%)p 2.85( 73.96%)d 0.00( 0.05%) 0.0000 0.5098 -0.0075 -0.0014 -0.4283 0.0007 0.3361 0.0040 -0.6657 -0.0045 -0.0070 0.0144 -0.0106 0.0019 0.0097 ( 49.48%) -0.7034* C 5 s( 26.31%)p 2.80( 73.65%)d 0.00( 0.04%) 0.0000 0.5129 -0.0073 -0.0019 0.4289 0.0038 -0.3249 -0.0071 0.6685 0.0041 -0.0061 0.0138 -0.0095 0.0018 0.0103 64. (0.01539) BD*( 1) C 4- H 25 ( 37.55%) 0.6128* C 4 s( 22.53%)p 3.44( 77.39%)d 0.00( 0.09%) 0.0000 -0.4745 -0.0097 -0.0010 0.5822 -0.0148 0.3270 -0.0075 -0.5723 -0.0103 -0.0129 0.0216 0.0126 -0.0073 -0.0028 ( 62.45%) -0.7903* H 25 s(100.00%) -1.0000 -0.0029 65. (0.01476) BD*( 1) C 4- H 26 ( 38.40%) 0.6197* C 4 s( 23.38%)p 3.27( 76.54%)d 0.00( 0.08%) 0.0000 -0.4835 -0.0068 -0.0011 -0.4382 0.0103 -0.6368 0.0088 -0.4094 -0.0118 -0.0179 -0.0118 -0.0172 0.0071 0.0057 ( 61.60%) -0.7848* H 26 s(100.00%) -1.0000 -0.0021 66. (0.02405) BD*( 1) C 5- C 6 ( 50.24%) 0.7088* C 5 s( 27.75%)p 2.60( 72.19%)d 0.00( 0.06%) 0.0000 -0.5267 0.0096 0.0018 0.5382 0.0043 -0.6122 -0.0057 -0.2391 0.0141 0.0196 0.0079 -0.0090 0.0028 0.0089 ( 49.76%) -0.7054* C 6 s( 31.49%)p 2.17( 68.46%)d 0.00( 0.05%) 0.0000 -0.5611 -0.0100 -0.0011 -0.5069 0.0063 0.6101 -0.0080 0.2350 0.0077 0.0157 0.0070 -0.0078 0.0025 0.0111 67. (0.01390) BD*( 1) C 5- H 23 ( 37.64%) 0.6135* C 5 s( 22.63%)p 3.41( 77.28%)d 0.00( 0.09%) 0.0000 -0.4757 -0.0072 -0.0016 -0.5776 0.0112 -0.3243 0.0148 0.5775 0.0108 -0.0126 0.0214 0.0135 -0.0065 -0.0031 ( 62.36%) -0.7897* H 23 s(100.00%) -1.0000 -0.0030 68. (0.01281) BD*( 1) C 5- H 24 ( 37.66%) 0.6136* C 5 s( 23.29%)p 3.29( 76.62%)d 0.00( 0.08%) 0.0000 -0.4826 -0.0056 -0.0015 0.4374 -0.0135 0.6428 -0.0100 0.4016 0.0152 -0.0182 -0.0119 -0.0166 0.0068 0.0062 ( 62.34%) -0.7896* H 24 s(100.00%) -1.0000 -0.0020 69. (0.01738) BD*( 1) C 6- C 7 ( 49.86%) 0.7061* C 6 s( 37.77%)p 1.65( 62.17%)d 0.00( 0.06%) 0.0000 -0.6145 0.0116 0.0024 0.7655 0.0191 0.1249 -0.0060 -0.1403 -0.0053 -0.0059 0.0080 0.0008 -0.0180 0.0117 ( 50.14%) -0.7081* C 7 s( 38.69%)p 1.58( 61.24%)d 0.00( 0.07%) 0.0000 -0.6219 0.0118 0.0008 -0.7601 -0.0111 -0.0956 -0.0145 0.1587 0.0001 -0.0035 0.0093 -0.0003 -0.0194 0.0133 70. (0.12073) BD*( 2) C 6- C 7 ( 53.58%) 0.7320* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 -0.0013 0.0045 0.0003 0.2068 -0.0076 -0.1978 0.0067 0.9576 -0.0174 0.0043 -0.0242 -0.0044 -0.0066 0.0085 ( 46.42%) -0.6813* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0029 0.0008 -0.0003 0.2219 -0.0036 -0.1979 0.0024 0.9544 -0.0105 -0.0052 0.0198 -0.0021 0.0042 -0.0095 71. (0.01449) BD*( 1) C 6- C 19 ( 49.74%) 0.7053* C 6 s( 30.67%)p 2.26( 69.28%)d 0.00( 0.05%) 0.0000 0.5538 0.0010 0.0014 0.3366 -0.0031 0.7565 0.0018 0.0843 -0.0010 0.0127 0.0006 0.0048 -0.0118 -0.0127 ( 50.26%) -0.7089* C 19 s( 29.17%)p 2.43( 70.76%)d 0.00( 0.06%) 0.0000 0.5401 -0.0081 -0.0027 -0.3479 -0.0037 -0.7620 -0.0033 -0.0771 -0.0002 0.0157 0.0018 0.0034 -0.0145 -0.0117 72. (0.01662) BD*( 1) C 7- C 8 ( 50.01%) 0.7072* C 7 s( 33.81%)p 1.96( 66.13%)d 0.00( 0.06%) 0.0000 -0.5814 0.0085 -0.0004 0.3983 0.0140 0.7066 0.0033 0.0557 -0.0022 -0.0160 -0.0001 -0.0040 0.0118 0.0143 ( 49.99%) -0.7070* C 8 s( 34.34%)p 1.91( 65.60%)d 0.00( 0.06%) 0.0000 -0.5860 0.0074 0.0003 -0.4100 -0.0043 -0.6967 -0.0014 -0.0494 0.0009 -0.0164 -0.0001 -0.0037 0.0109 0.0138 73. (0.01692) BD*( 1) C 7- H 18 ( 38.42%) 0.6199* C 7 s( 27.48%)p 2.64( 72.44%)d 0.00( 0.08%) 0.0000 -0.5239 -0.0175 -0.0005 0.4616 -0.0043 -0.6717 0.0104 -0.2450 0.0031 0.0191 0.0084 -0.0117 0.0078 0.0129 ( 61.58%) -0.7847* H 18 s(100.00%) -1.0000 -0.0029 74. (0.01035) BD*( 1) C 8- C 9 ( 49.65%) 0.7046* C 8 s( 37.58%)p 1.66( 62.35%)d 0.00( 0.06%) 0.0000 -0.6128 0.0166 0.0004 0.7672 0.0153 0.0761 0.0049 -0.1697 -0.0029 -0.0024 0.0104 -0.0007 -0.0192 0.0129 ( 50.35%) -0.7096* C 9 s( 38.19%)p 1.62( 61.75%)d 0.00( 0.06%) 0.0000 -0.6176 0.0194 0.0022 -0.7598 -0.0221 -0.1024 -0.0127 0.1706 0.0027 -0.0038 0.0100 -0.0003 -0.0190 0.0127 75. (0.12789) BD*( 2) C 8- C 9 ( 54.84%) 0.7406* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0032 0.0003 0.0000 0.2332 -0.0015 -0.2071 0.0015 0.9497 -0.0062 0.0056 -0.0225 0.0006 -0.0056 0.0111 ( 45.16%) -0.6720* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0019 -0.0001 0.0000 0.2393 -0.0035 -0.2071 0.0031 0.9482 -0.0141 -0.0050 0.0167 -0.0032 0.0036 -0.0094 76. (0.02217) BD*( 1) C 8- H 17 ( 37.41%) 0.6117* C 8 s( 28.05%)p 2.56( 71.86%)d 0.00( 0.08%) 0.0000 -0.5293 -0.0201 -0.0008 -0.4333 0.0109 0.6817 -0.0088 0.2568 -0.0044 0.0180 0.0078 -0.0123 0.0104 0.0127 ( 62.59%) -0.7911* H 17 s(100.00%) -1.0000 -0.0053 77. (0.05889) BD*( 1) C 9- C 10 ( 48.47%) 0.6962* C 9 s( 32.45%)p 2.08( 67.49%)d 0.00( 0.06%) 0.0000 -0.5697 -0.0014 0.0014 0.3793 0.0106 0.7258 -0.0032 0.0639 -0.0033 -0.0157 -0.0004 -0.0043 0.0128 0.0138 ( 51.53%) -0.7178* C 10 s( 34.99%)p 1.86( 64.95%)d 0.00( 0.06%) 0.0000 -0.5914 -0.0129 0.0016 -0.3931 0.0018 -0.7013 0.0046 -0.0557 0.0005 -0.0166 -0.0029 -0.0030 0.0148 0.0102 78. (0.01650) BD*( 1) C 9- H 16 ( 38.60%) 0.6213* C 9 s( 29.33%)p 2.41( 70.59%)d 0.00( 0.08%) 0.0000 -0.5414 -0.0109 -0.0039 0.4691 -0.0022 -0.6472 0.0039 -0.2587 0.0013 0.0193 0.0090 -0.0119 0.0066 0.0121 ( 61.40%) -0.7836* H 16 s(100.00%) -1.0000 -0.0026 79. (0.05401) BD*( 1) C 10- C 11 ( 51.55%) 0.7180* C 10 s( 33.95%)p 1.94( 65.99%)d 0.00( 0.06%) 0.0000 0.5825 0.0157 -0.0007 -0.7894 0.0093 -0.0629 -0.0184 0.1798 -0.0063 -0.0008 -0.0090 -0.0008 0.0203 -0.0079 ( 48.45%) -0.6961* C 11 s( 27.50%)p 2.63( 72.43%)d 0.00( 0.06%) 0.0000 0.5244 -0.0038 -0.0028 0.8275 0.0031 0.0299 -0.0075 -0.1964 -0.0024 0.0032 -0.0091 -0.0014 0.0214 -0.0095 80. (0.01187) BD*( 1) C 10- O 15 ( 65.86%) 0.8116* C 10 s( 30.93%)p 2.23( 68.90%)d 0.01( 0.17%) 0.0000 0.5545 -0.0422 0.0052 0.4077 0.0292 -0.6759 -0.0606 -0.2471 -0.0202 -0.0306 -0.0092 0.0164 -0.0154 -0.0115 ( 34.14%) -0.5843* O 15 s( 42.01%)p 1.37( 57.68%)d 0.01( 0.30%) 0.0000 0.6480 -0.0128 -0.0011 -0.3650 0.0064 0.6270 -0.0081 0.2244 -0.0033 -0.0391 -0.0127 0.0229 -0.0222 -0.0181 81. (0.16497) BD*( 2) C 10- O 15 ( 67.00%) 0.8185* C 10 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0004 0.0000 0.0000 0.2328 -0.0077 -0.2061 0.0068 0.9487 -0.0316 -0.0138 0.0198 -0.0329 -0.0021 -0.0232 ( 33.00%) -0.5745* O 15 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0004 0.0000 0.0000 0.2320 -0.0029 -0.2052 0.0025 0.9493 -0.0118 0.0150 -0.0202 0.0374 0.0029 0.0253 82. (0.00441) BD*( 1) C 11- H 12 ( 37.22%) 0.6101* C 11 s( 25.01%)p 2.99( 74.91%)d 0.00( 0.08%) 0.0000 -0.5001 0.0007 -0.0006 0.3107 0.0075 0.8018 -0.0086 0.0975 -0.0037 -0.0139 -0.0015 -0.0059 0.0184 0.0136 ( 62.78%) -0.7923* H 12 s(100.00%) -1.0000 -0.0012 83. (0.00589) BD*( 1) C 11- H 13 ( 37.92%) 0.6158* C 11 s( 23.73%)p 3.21( 76.19%)d 0.00( 0.08%) 0.0000 -0.4871 -0.0008 -0.0010 0.1210 0.0132 -0.2499 0.0068 -0.8274 -0.0018 0.0022 0.0032 -0.0160 0.0013 -0.0237 ( 62.08%) -0.7879* H 13 s(100.00%) -1.0000 -0.0007 84. (0.00589) BD*( 1) C 11- H 14 ( 37.92%) 0.6158* C 11 s( 23.73%)p 3.21( 76.19%)d 0.00( 0.08%) 0.0000 -0.4871 -0.0008 -0.0010 0.4504 0.0132 -0.5409 0.0068 0.5160 -0.0018 0.0158 -0.0122 0.0202 0.0052 -0.0012 ( 62.08%) -0.7879* H 14 s(100.00%) -1.0000 -0.0007 85. (0.00539) BD*( 1) C 19- H 20 ( 37.94%) 0.6159* C 19 s( 24.34%)p 3.10( 75.58%)d 0.00( 0.08%) 0.0000 -0.4934 -0.0004 -0.0008 0.5756 -0.0148 -0.5826 -0.0068 -0.2912 0.0017 0.0214 0.0114 -0.0111 -0.0009 0.0099 ( 62.06%) -0.7878* H 20 s(100.00%) -1.0000 -0.0007 86. (0.00978) BD*( 1) C 19- H 21 ( 37.95%) 0.6161* C 19 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.08%) 0.0000 -0.4827 -0.0030 -0.0008 -0.6735 0.0019 0.0222 -0.0165 -0.5584 -0.0027 0.0022 -0.0247 0.0029 -0.0146 -0.0021 ( 62.05%) -0.7877* H 21 s(100.00%) -1.0000 -0.0017 87. (0.01018) BD*( 1) C 19- H 22 ( 37.80%) 0.6148* C 19 s( 23.16%)p 3.31( 76.76%)d 0.00( 0.08%) 0.0000 -0.4812 -0.0033 -0.0007 -0.3046 0.0011 -0.2797 -0.0147 0.7722 -0.0048 -0.0057 0.0158 0.0117 -0.0013 -0.0205 ( 62.20%) -0.7886* H 22 s(100.00%) -1.0000 -0.0019 88. (0.00670) BD*( 1) C 28- H 29 ( 38.30%) 0.6189* C 28 s( 24.51%)p 3.08( 75.41%)d 0.00( 0.08%) 0.0000 -0.4951 0.0009 -0.0009 0.4585 -0.0151 -0.6844 -0.0031 -0.2741 -0.0026 0.0204 0.0080 -0.0125 0.0081 0.0105 ( 61.70%) -0.7855* H 29 s(100.00%) -1.0000 -0.0005 89. (0.01029) BD*( 1) C 28- H 30 ( 37.99%) 0.6164* C 28 s( 23.15%)p 3.32( 76.77%)d 0.00( 0.08%) 0.0000 -0.4811 -0.0034 -0.0009 -0.4701 -0.0016 0.3029 -0.0137 -0.6743 -0.0052 0.0097 -0.0206 0.0145 -0.0034 -0.0098 ( 62.01%) -0.7875* H 30 s(100.00%) -1.0000 -0.0020 90. (0.01005) BD*( 1) C 28- H 31 ( 38.05%) 0.6169* C 28 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) 0.0000 -0.4809 -0.0034 -0.0009 -0.5633 -0.0016 -0.2750 -0.0129 0.6122 -0.0070 -0.0095 0.0229 0.0095 -0.0085 -0.0079 ( 61.95%) -0.7871* H 31 s(100.00%) -1.0000 -0.0019 91. (0.00262) RY ( 1) C 1 s( 0.35%)p99.99( 92.20%)d21.40( 7.45%) 0.0000 -0.0034 0.0588 -0.0031 -0.0187 -0.8043 -0.0088 -0.4540 -0.0053 -0.2618 -0.1601 -0.0633 -0.1080 0.1817 -0.0111 92. (0.00054) RY ( 2) C 1 s( 0.03%)p99.99( 26.20%)d99.99( 73.78%) 0.0000 -0.0003 0.0161 -0.0020 0.0011 0.0421 0.0100 0.1973 -0.0213 -0.4698 -0.2420 0.6036 -0.3931 -0.2579 -0.3063 93. (0.00026) RY ( 3) C 1 s( 40.65%)p 1.36( 55.22%)d 0.10( 4.14%) 0.0000 -0.0112 0.6251 -0.1250 -0.0095 0.4195 0.0083 -0.5733 0.0039 -0.2177 -0.0644 -0.0691 0.0182 -0.1595 0.0817 94. (0.00004) RY ( 4) C 1 s( 54.13%)p 0.70( 38.14%)d 0.14( 7.72%) 95. (0.00002) RY ( 5) C 1 s( 0.39%)p99.99( 45.77%)d99.99( 53.85%) 96. (0.00001) RY ( 6) C 1 s( 5.04%)p 0.60( 3.01%)d18.23( 91.95%) 97. (0.00000) RY ( 7) C 1 s( 84.31%)p 0.04( 3.46%)d 0.15( 12.23%) 98. (0.00000) RY ( 8) C 1 s( 10.11%)p 0.35( 3.52%)d 8.54( 86.36%) 99. (0.00000) RY ( 9) C 1 s( 0.66%)p30.60( 20.10%)d99.99( 79.25%) 100. (0.00000) RY (10) C 1 s( 4.35%)p 2.91( 12.68%)d19.05( 82.97%) 101. (0.00406) RY ( 1) C 2 s( 0.01%)p99.99( 92.63%)d99.99( 7.35%) 0.0000 0.0014 0.0036 0.0115 -0.0037 0.0014 0.0087 0.9123 0.0006 0.3065 -0.2320 -0.1379 -0.0006 -0.0242 -0.0096 102. (0.00272) RY ( 2) C 2 s( 1.31%)p64.81( 84.85%)d10.57( 13.84%) 0.0000 0.0055 0.1129 0.0178 -0.0033 0.4643 0.0089 0.2553 -0.0242 -0.7530 0.1856 -0.3030 -0.0145 0.1045 -0.0331 103. (0.00252) RY ( 3) C 2 s( 6.30%)p13.72( 86.47%)d 1.15( 7.23%) 0.0000 0.0101 0.2495 0.0254 -0.0089 0.8150 -0.0079 -0.1311 0.0112 0.4279 -0.0672 0.1861 -0.0924 0.1567 -0.0002 104. (0.00036) RY ( 4) C 2 s( 9.61%)p 0.14( 1.33%)d 9.27( 89.07%) 0.0000 0.0012 0.3050 0.0549 -0.0245 0.0966 -0.0033 0.0524 -0.0017 0.0234 0.2561 0.1152 0.4520 -0.7790 0.0247 105. (0.00020) RY ( 5) C 2 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 0.0000 0.0001 0.0076 -0.0026 0.0000 -0.0028 0.0000 -0.0034 0.0003 0.0037 -0.0621 -0.0244 0.6512 0.3769 0.6552 106. (0.00014) RY ( 6) C 2 s( 58.33%)p 0.07( 3.82%)d 0.65( 37.85%) 0.0000 0.0037 -0.5351 0.5449 0.0021 0.1028 -0.0125 0.1599 -0.0038 0.0433 0.5025 0.3266 -0.0672 0.0320 0.1176 107. (0.00007) RY ( 7) C 2 s( 35.73%)p 0.19( 6.78%)d 1.61( 57.49%) 108. (0.00003) RY ( 8) C 2 s( 2.07%)p 7.85( 16.25%)d39.45( 81.68%) 109. (0.00000) RY ( 9) C 2 s( 50.58%)p 0.10( 5.10%)d 0.88( 44.31%) 110. (0.00000) RY (10) C 2 s( 36.11%)p 0.08( 2.93%)d 1.69( 60.96%) 111. (0.00453) RY ( 1) C 3 s( 2.19%)p41.26( 90.26%)d 3.45( 7.55%) 0.0000 0.0019 0.1475 -0.0110 0.0057 0.2911 0.0171 0.7953 0.0088 0.4300 0.2271 0.1003 0.0707 -0.0921 0.0206 112. (0.00280) RY ( 2) C 3 s( 3.01%)p29.46( 88.69%)d 2.76( 8.30%) 0.0000 -0.0074 0.1704 -0.0320 0.0011 0.2266 -0.0114 -0.5193 0.0244 0.7517 0.0625 -0.2394 0.1294 0.0255 0.0664 113. (0.00146) RY ( 3) C 3 s( 0.84%)p99.99( 91.60%)d 8.97( 7.55%) 0.0000 0.0060 0.0915 0.0033 0.0185 -0.8880 -0.0082 0.1467 0.0035 0.3250 0.0989 -0.0664 -0.0916 0.2291 0.0221 114. (0.00032) RY ( 4) C 3 s( 82.13%)p 0.04( 2.89%)d 0.18( 14.99%) 0.0000 0.0014 0.8826 -0.2054 0.0219 -0.0756 0.0079 -0.0323 0.0022 -0.1469 -0.2432 0.0942 0.0506 -0.2500 -0.1295 115. (0.00010) RY ( 5) C 3 s( 22.84%)p 0.25( 5.60%)d 3.13( 71.56%) 0.0000 0.0019 -0.1548 0.4521 0.0251 -0.2218 -0.0017 0.0135 -0.0015 0.0774 -0.1820 -0.0590 0.3700 -0.7269 0.1168 116. (0.00007) RY ( 6) C 3 s( 6.20%)p 1.84( 11.40%)d13.30( 82.40%) 117. (0.00003) RY ( 7) C 3 s( 21.14%)p 0.30( 6.43%)d 3.43( 72.43%) 118. (0.00001) RY ( 8) C 3 s( 53.69%)p 0.04( 2.40%)d 0.82( 43.91%) 119. (0.00001) RY ( 9) C 3 s( 3.75%)p 0.12( 0.45%)d25.54( 95.80%) 120. (0.00000) RY (10) C 3 s( 4.24%)p 0.12( 0.53%)d22.48( 95.24%) 121. (0.00445) RY ( 1) C 4 s( 0.03%)p99.99( 94.66%)d99.99( 5.31%) 0.0000 -0.0003 0.0146 -0.0099 -0.0252 -0.8127 -0.0140 -0.5310 0.0044 -0.0582 0.0408 0.1405 0.1521 -0.0820 -0.0430 122. (0.00185) RY ( 2) C 4 s( 5.81%)p13.76( 79.96%)d 2.45( 14.23%) 0.0000 0.0006 0.2373 -0.0422 0.0026 0.4639 0.0001 -0.6685 -0.0075 -0.3706 0.2500 -0.0990 0.1019 0.0599 0.2366 123. (0.00058) RY ( 3) C 4 s( 40.24%)p 0.58( 23.30%)d 0.91( 36.46%) 0.0000 0.0046 0.6340 -0.0200 0.0087 -0.2597 -0.0014 0.3773 -0.0201 -0.1509 0.2124 -0.4769 0.2103 -0.0791 0.2039 124. (0.00038) RY ( 4) C 4 s( 1.16%)p44.30( 51.43%)d40.84( 47.41%) 0.0000 -0.0103 0.0533 0.0931 -0.0084 0.0604 0.0000 -0.1251 -0.0167 0.7033 0.1759 -0.0644 0.4471 0.4847 0.0644 125. (0.00026) RY ( 5) C 4 s( 38.93%)p 0.23( 8.91%)d 1.34( 52.16%) 0.0000 -0.0008 0.6234 -0.0244 0.0042 0.0738 -0.0183 -0.0067 -0.0036 0.2885 0.0460 0.6417 -0.2712 -0.1802 0.0410 126. (0.00012) RY ( 6) C 4 s( 16.90%)p 0.65( 10.92%)d 4.27( 72.19%) 0.0000 -0.0056 -0.2748 0.3057 0.0024 0.0105 -0.0038 -0.0562 -0.0102 0.3253 0.4482 -0.1601 -0.1652 -0.5934 0.3406 127. (0.00005) RY ( 7) C 4 s( 17.47%)p 1.12( 19.59%)d 3.60( 62.94%) 128. (0.00001) RY ( 8) C 4 s( 8.58%)p 1.08( 9.26%)d 9.57( 82.15%) 129. (0.00000) RY ( 9) C 4 s( 4.52%)p 0.03( 0.16%)d21.08( 95.32%) 130. (0.00000) RY (10) C 4 s( 66.34%)p 0.03( 2.10%)d 0.48( 31.56%) 131. (0.00462) RY ( 1) C 5 s( 0.09%)p99.99( 94.71%)d57.28( 5.20%) 0.0000 0.0004 0.0301 -0.0010 -0.0248 -0.7337 -0.0200 -0.6340 0.0029 0.0758 -0.0340 -0.1415 -0.1393 0.0957 0.0474 132. (0.00177) RY ( 2) C 5 s( 4.45%)p17.91( 79.77%)d 3.54( 15.77%) 0.0000 0.0095 0.2106 -0.0087 -0.0003 -0.4938 0.0025 0.6259 0.0054 0.4027 0.2809 -0.0830 0.1083 -0.0104 0.2452 133. (0.00048) RY ( 3) C 5 s( 62.28%)p 0.22( 13.81%)d 0.38( 23.91%) 0.0000 -0.0020 0.7862 -0.0684 -0.0046 0.2441 0.0050 -0.2483 0.0192 -0.1280 0.1727 -0.2730 0.2704 0.0075 0.2481 134. (0.00032) RY ( 4) C 5 s( 9.07%)p 4.17( 37.86%)d 5.85( 53.07%) 0.0000 -0.0067 0.2990 -0.0359 0.0042 -0.2447 0.0092 0.1680 0.0005 -0.5389 -0.0182 0.6382 -0.1206 0.3291 0.0097 135. (0.00021) RY ( 5) C 5 s( 10.16%)p 0.15( 1.51%)d 8.70( 88.33%) 0.0000 0.0038 0.3022 -0.1013 -0.0120 0.0474 0.0016 0.0235 -0.0051 0.1103 -0.1208 0.1235 -0.7091 -0.5892 0.0592 136. (0.00016) RY ( 6) C 5 s( 12.39%)p 3.53( 43.71%)d 3.54( 43.90%) 0.0000 0.0126 0.2748 -0.2197 -0.0007 0.1301 0.0035 -0.0875 -0.0158 0.6421 -0.3680 0.2963 0.0513 0.3519 -0.2988 137. (0.00004) RY ( 7) C 5 s( 15.89%)p 1.27( 20.13%)d 4.03( 63.98%) 138. (0.00001) RY ( 8) C 5 s( 8.86%)p 0.57( 5.08%)d 9.72( 86.06%) 139. (0.00001) RY ( 9) C 5 s( 13.93%)p 0.06( 0.88%)d 6.12( 85.19%) 140. (0.00000) RY (10) C 5 s( 62.88%)p 0.04( 2.80%)d 0.55( 34.32%) 141. (0.00421) RY ( 1) C 6 s( 0.45%)p99.99( 92.28%)d16.09( 7.27%) 0.0000 -0.0119 0.0646 -0.0143 -0.0033 -0.1657 0.0128 0.9411 -0.0099 -0.0967 -0.2002 -0.1660 0.0346 0.0379 0.0496 142. (0.00366) RY ( 2) C 6 s( 1.14%)p78.44( 89.38%)d 8.32( 9.48%) 0.0000 -0.0045 0.1066 0.0022 -0.0113 -0.2634 0.0062 -0.1534 -0.0221 -0.8945 0.1503 -0.2300 -0.0214 -0.1133 0.0779 143. (0.00247) RY ( 3) C 6 s( 6.87%)p12.74( 87.58%)d 0.81( 5.55%) 0.0000 0.0137 0.2605 0.0260 -0.0104 0.8957 0.0008 0.1012 0.0021 -0.2511 0.0225 -0.0695 -0.0861 0.2062 0.0151 144. (0.00051) RY ( 4) C 6 s( 57.37%)p 0.01( 0.66%)d 0.73( 41.97%) 0.0000 -0.0008 0.7558 -0.0498 -0.0213 -0.0449 0.0003 -0.0428 0.0091 0.0469 -0.1865 0.2482 0.3799 -0.4047 -0.1234 145. (0.00028) RY ( 5) C 6 s( 3.69%)p 0.58( 2.15%)d25.55( 94.17%) 0.0000 -0.0042 0.1484 -0.1217 0.0131 -0.1346 -0.0035 0.0552 0.0019 0.0117 0.5128 0.1790 0.5072 0.6056 0.1507 146. (0.00021) RY ( 6) C 6 s( 30.48%)p 0.19( 5.68%)d 2.09( 63.84%) 0.0000 -0.0043 0.4404 -0.3329 0.0069 -0.1960 -0.0015 0.0315 -0.0049 0.1315 0.2853 -0.0164 -0.6915 0.1733 -0.2205 147. (0.00010) RY ( 7) C 6 s( 0.03%)p99.99( 8.79%)d99.99( 91.19%) 0.0000 -0.0029 0.0068 0.0147 0.0062 -0.1354 0.0126 -0.1228 0.0149 -0.2324 -0.6419 0.3883 -0.0807 0.5395 -0.2269 148. (0.00007) RY ( 8) C 6 s( 7.86%)p 1.51( 11.89%)d10.22( 80.25%) 149. (0.00003) RY ( 9) C 6 s( 90.94%)p 0.02( 1.68%)d 0.08( 7.38%) 150. (0.00000) RY (10) C 6 s( 1.24%)p 0.07( 0.09%)d79.43( 98.67%) 151. (0.00556) RY ( 1) C 7 s( 1.52%)p60.98( 92.80%)d 3.73( 5.67%) 0.0000 0.0009 0.1215 -0.0214 0.0108 0.5583 -0.0187 -0.7372 -0.0056 -0.2691 -0.2181 -0.0250 0.0611 -0.0675 0.0158 152. (0.00248) RY ( 2) C 7 s( 0.04%)p99.99( 96.05%)d99.99( 3.91%) 0.0000 0.0014 -0.0081 0.0178 0.0156 -0.7584 0.0061 -0.6104 -0.0021 0.1118 -0.0731 -0.0695 -0.0263 0.1679 0.0061 153. (0.00071) RY ( 3) C 7 s( 0.02%)p99.99( 38.85%)d99.99( 61.13%) 0.0000 0.0003 0.0094 0.0079 0.0044 0.1683 -0.0043 -0.0867 0.0185 0.5936 0.0207 -0.5811 -0.4501 -0.2556 0.0724 154. (0.00020) RY ( 4) C 7 s( 19.28%)p 2.50( 48.20%)d 1.69( 32.52%) 0.0000 0.0015 0.4336 -0.0698 0.0058 -0.2116 -0.0099 0.1829 -0.0016 -0.6353 -0.0952 -0.4734 -0.2488 -0.1207 0.1246 155. (0.00016) RY ( 5) C 7 s( 71.02%)p 0.20( 14.13%)d 0.21( 14.85%) 0.0000 0.0033 0.8309 0.1407 0.0150 -0.0218 -0.0161 0.0613 -0.0082 0.3694 -0.2038 0.2104 0.2425 -0.0614 0.0106 156. (0.00008) RY ( 6) C 7 s( 38.25%)p 0.10( 3.82%)d 1.51( 57.93%) 157. (0.00006) RY ( 7) C 7 s( 30.78%)p 0.10( 2.99%)d 2.15( 66.23%) 158. (0.00001) RY ( 8) C 7 s( 32.91%)p 0.08( 2.56%)d 1.96( 64.52%) 159. (0.00001) RY ( 9) C 7 s( 1.56%)p 0.38( 0.59%)d62.66( 97.85%) 160. (0.00000) RY (10) C 7 s( 4.64%)p 0.05( 0.24%)d20.52( 95.13%) 161. (0.00579) RY ( 1) C 8 s( 0.94%)p99.99( 94.98%)d 4.32( 4.08%) 0.0000 -0.0042 0.0964 -0.0122 -0.0100 -0.0831 0.0129 0.9443 0.0050 0.2253 -0.1893 -0.0366 0.0521 -0.0285 0.0108 162. (0.00379) RY ( 2) C 8 s( 0.06%)p99.99( 97.73%)d34.67( 2.21%) 0.0000 0.0123 -0.0109 0.0191 -0.0060 0.9573 -0.0122 0.1475 -0.0014 -0.1973 0.0470 -0.0320 -0.0469 0.1290 -0.0028 163. (0.00083) RY ( 3) C 8 s( 0.02%)p99.99( 10.63%)d99.99( 89.35%) 0.0000 0.0003 0.0130 0.0005 0.0048 0.0850 -0.0040 -0.0665 0.0199 0.3070 -0.0378 0.7090 0.5363 0.2981 -0.1134 164. (0.00039) RY ( 4) C 8 s( 90.82%)p 0.03( 2.40%)d 0.07( 6.78%) 0.0000 0.0051 0.9530 0.0052 -0.0208 0.0489 0.0208 -0.1316 0.0092 -0.0577 -0.2209 -0.0121 0.0595 -0.1203 0.0296 165. (0.00011) RY ( 5) C 8 s( 45.78%)p 0.07( 3.07%)d 1.12( 51.15%) 0.0000 -0.0029 -0.1905 0.6492 -0.0124 0.1195 0.0055 -0.0922 0.0043 0.0879 -0.3978 -0.0378 0.2302 -0.5414 -0.0761 166. (0.00008) RY ( 6) C 8 s( 1.02%)p71.15( 72.87%)d25.49( 26.11%) 167. (0.00007) RY ( 7) C 8 s( 2.74%)p 5.60( 15.32%)d29.95( 81.94%) 168. (0.00001) RY ( 8) C 8 s( 50.42%)p 0.04( 1.92%)d 0.95( 47.66%) 169. (0.00000) RY ( 9) C 8 s( 0.40%)p 0.88( 0.35%)d99.99( 99.25%) 170. (0.00000) RY (10) C 8 s( 7.82%)p 0.13( 0.99%)d11.67( 91.20%) 171. (0.00471) RY ( 1) C 9 s( 3.20%)p28.53( 91.22%)d 1.75( 5.58%) 0.0000 0.0050 0.1779 -0.0175 0.0098 0.2463 -0.0129 -0.8883 -0.0052 -0.2495 -0.2206 -0.0368 0.0621 -0.0413 0.0163 172. (0.00258) RY ( 2) C 9 s( 4.54%)p20.15( 91.56%)d 0.86( 3.90%) 0.0000 -0.0086 0.1913 -0.0937 -0.0162 0.8948 -0.0052 0.2963 0.0029 -0.1640 0.1562 0.0600 -0.0175 -0.1029 -0.0076 173. (0.00091) RY ( 3) C 9 s( 0.10%)p99.99( 96.65%)d32.64( 3.25%) 0.0000 0.0002 0.0314 -0.0027 0.0039 0.2278 -0.0027 -0.1960 0.0130 0.9360 -0.0294 -0.0180 -0.1628 -0.0380 -0.0578 174. (0.00064) RY ( 4) C 9 s( 89.26%)p 0.07( 6.12%)d 0.05( 4.62%) 0.0000 0.0077 0.9435 -0.0486 0.0187 -0.2346 0.0025 0.0652 -0.0046 0.0387 0.1519 0.0176 -0.0702 0.1316 0.0242 175. (0.00020) RY ( 5) C 9 s( 0.00%)p 1.00( 1.76%)d55.81( 98.24%) 0.0000 0.0000 0.0052 0.0031 0.0022 -0.0321 -0.0021 0.0309 0.0079 -0.1247 -0.0290 -0.6686 -0.6611 -0.3092 0.0422 176. (0.00014) RY ( 6) C 9 s( 18.44%)p 0.17( 3.09%)d 4.25( 78.46%) 0.0000 -0.0014 0.1845 0.3878 0.0253 -0.0486 -0.0067 0.1599 -0.0078 0.0478 -0.4290 0.0622 0.2921 -0.7144 -0.0321 177. (0.00002) RY ( 7) C 9 s( 34.37%)p 0.13( 4.64%)d 1.77( 60.99%) 178. (0.00001) RY ( 8) C 9 s( 43.00%)p 0.08( 3.52%)d 1.24( 53.48%) 179. (0.00000) RY ( 9) C 9 s( 0.00%)p 1.00( 1.52%)d64.66( 98.47%) 180. (0.00000) RY (10) C 9 s( 7.11%)p 0.02( 0.13%)d13.04( 92.76%) 181. (0.01674) RY ( 1) C 10 s( 12.93%)p 6.72( 86.89%)d 0.01( 0.19%) 0.0000 0.0509 0.3542 0.0351 0.0195 -0.5068 -0.0552 0.7271 -0.0167 0.2822 -0.0306 -0.0041 0.0165 -0.0251 -0.0057 182. (0.00588) RY ( 2) C 10 s( 0.20%)p99.99( 64.12%)d99.99( 35.68%) 0.0000 0.0082 -0.0158 0.0407 -0.0115 0.6452 -0.0132 0.4704 -0.0002 -0.0577 0.2621 0.1854 0.0388 -0.5022 -0.0093 183. (0.00216) RY ( 3) C 10 s( 0.00%)p 1.00( 40.09%)d 1.49( 59.91%) 0.0000 0.0002 0.0049 0.0012 -0.0125 -0.1343 0.0119 0.1378 -0.0546 -0.6005 -0.2313 0.2670 -0.5791 -0.0345 -0.3712 184. (0.00191) RY ( 4) C 10 s( 1.44%)p24.35( 35.03%)d44.16( 63.53%) 0.0000 0.0063 0.1183 0.0186 0.0256 0.4979 0.0046 0.3168 -0.0036 -0.0366 -0.2479 -0.2364 -0.0771 0.7146 0.0364 185. (0.00081) RY ( 5) C 10 s( 0.00%)p 1.00( 30.42%)d 2.29( 69.58%) 0.0000 0.0001 0.0014 -0.0003 0.0001 -0.1295 -0.0003 0.1126 -0.0003 -0.5242 0.0927 0.4024 0.6752 0.2466 0.0922 186. (0.00069) RY ( 6) C 10 s( 33.37%)p 0.13( 4.34%)d 1.87( 62.29%) 0.0000 0.0019 0.5704 -0.0911 0.0231 0.0310 -0.0381 -0.1953 -0.0139 -0.0458 0.7168 0.0784 -0.2151 0.2252 -0.0778 187. (0.00016) RY ( 7) C 10 s( 73.54%)p 0.04( 3.07%)d 0.32( 23.40%) 0.0000 0.0074 -0.4730 0.7152 -0.0021 -0.1185 -0.0005 0.1179 0.0004 0.0524 0.3979 -0.0263 -0.1009 0.2178 -0.1317 188. (0.00013) RY ( 8) C 10 s( 74.27%)p 0.09( 6.59%)d 0.26( 19.13%) 0.0000 -0.0192 0.5531 0.6607 0.0001 0.1079 0.0072 -0.2200 0.0016 -0.0765 -0.3113 -0.0858 0.1806 -0.2010 -0.1183 189. (0.00003) RY ( 9) C 10 s( 0.00%)p 1.00( 29.71%)d 2.37( 70.29%) 190. (0.00000) RY (10) C 10 s( 4.38%)p 0.03( 0.12%)d21.79( 95.50%) 191. (0.00201) RY ( 1) C 11 s( 0.22%)p99.99( 94.64%)d23.38( 5.14%) 0.0000 -0.0053 0.0362 -0.0293 -0.0064 0.0046 -0.0176 -0.9505 -0.0023 -0.2064 -0.2057 -0.0414 0.0195 0.0646 0.0531 192. (0.00066) RY ( 2) C 11 s( 35.52%)p 1.43( 50.84%)d 0.38( 13.64%) 0.0000 -0.0101 0.5959 0.0055 0.0070 -0.6915 0.0001 -0.0846 -0.0017 0.1517 0.3351 0.0425 -0.1014 0.1059 -0.0287 193. (0.00030) RY ( 3) C 11 s( 0.00%)p 1.00( 37.99%)d 1.63( 62.01%) 0.0000 0.0000 0.0003 0.0000 -0.0041 -0.1433 0.0036 0.1262 -0.0167 -0.5858 0.1947 -0.6460 0.1288 -0.1333 0.3613 194. (0.00008) RY ( 4) C 11 s( 20.07%)p 2.22( 44.46%)d 1.77( 35.47%) 195. (0.00002) RY ( 5) C 11 s( 0.03%)p99.99( 28.01%)d99.99( 71.96%) 196. (0.00002) RY ( 6) C 11 s( 15.21%)p 0.32( 4.79%)d 5.26( 80.00%) 197. (0.00001) RY ( 7) C 11 s( 54.18%)p 0.01( 0.33%)d 0.84( 45.49%) 198. (0.00000) RY ( 8) C 11 s( 69.12%)p 0.07( 4.86%)d 0.38( 26.03%) 199. (0.00000) RY ( 9) C 11 s( 5.67%)p 0.05( 0.30%)d16.58( 94.02%) 200. (0.00000) RY (10) C 11 s( 0.01%)p99.99( 34.06%)d99.99( 65.93%) 201. (0.00162) RY ( 1) H 12 s(100.00%) -0.0012 1.0000 202. (0.00077) RY ( 1) H 13 s(100.00%) -0.0007 1.0000 203. (0.00077) RY ( 1) H 14 s(100.00%) -0.0007 1.0000 204. (0.00243) RY ( 1) O 15 s( 0.13%)p99.99( 98.91%)d 7.17( 0.96%) 0.0000 -0.0005 0.0347 -0.0117 -0.0069 0.8405 -0.0043 0.5233 0.0008 -0.0934 -0.0377 -0.0231 -0.0141 0.0849 0.0152 205. (0.00043) RY ( 2) O 15 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 0.0000 0.0000 0.0003 0.0000 -0.0051 -0.2273 0.0045 0.2005 -0.0207 -0.9228 0.0487 0.0394 0.2107 0.0548 0.0688 206. (0.00015) RY ( 3) O 15 s( 42.60%)p 0.92( 39.12%)d 0.43( 18.28%) 0.0000 0.0142 0.6120 -0.2264 -0.0159 -0.3332 0.0313 0.4929 0.0107 0.1896 0.2522 0.0549 -0.1767 0.2640 0.1235 207. (0.00004) RY ( 4) O 15 s( 41.22%)p 0.54( 22.32%)d 0.88( 36.46%) 208. (0.00002) RY ( 5) O 15 s( 82.46%)p 0.04( 3.29%)d 0.17( 14.24%) 209. (0.00001) RY ( 6) O 15 s( 12.07%)p 2.27( 27.39%)d 5.02( 60.54%) 210. (0.00001) RY ( 7) O 15 s( 0.00%)p 1.00( 1.24%)d79.54( 98.76%) 211. (0.00000) RY ( 8) O 15 s( 15.12%)p 0.51( 7.72%)d 5.10( 77.15%) 212. (0.00000) RY ( 9) O 15 s( 0.02%)p99.99( 4.63%)d99.99( 95.35%) 213. (0.00000) RY (10) O 15 s( 6.40%)p 0.27( 1.74%)d14.35( 91.86%) 214. (0.00107) RY ( 1) H 16 s(100.00%) -0.0026 1.0000 215. (0.00253) RY ( 1) H 17 s(100.00%) -0.0053 1.0000 216. (0.00138) RY ( 1) H 18 s(100.00%) -0.0029 1.0000 217. (0.00274) RY ( 1) C 19 s( 0.20%)p99.99( 93.35%)d32.76( 6.46%) 0.0000 -0.0036 0.0442 -0.0018 -0.0189 -0.8558 0.0078 0.3776 0.0065 0.2407 0.1840 0.0108 -0.0941 0.1467 0.0144 218. (0.00053) RY ( 2) C 19 s( 0.02%)p99.99( 27.48%)d99.99( 72.50%) 0.0000 -0.0013 0.0154 0.0017 0.0047 0.1405 -0.0061 -0.0298 0.0212 0.5036 -0.0275 -0.5380 -0.6089 -0.2526 0.0119 219. (0.00024) RY ( 3) C 19 s( 32.07%)p 1.99( 63.68%)d 0.13( 4.25%) 0.0000 -0.0126 0.5544 -0.1150 -0.0097 0.3283 -0.0113 0.7270 -0.0005 -0.0144 0.0514 0.0871 0.0308 -0.1605 0.0749 220. (0.00005) RY ( 4) C 19 s( 49.08%)p 0.69( 33.66%)d 0.35( 17.26%) 221. (0.00001) RY ( 5) C 19 s( 13.17%)p 2.59( 34.09%)d 4.01( 52.74%) 222. (0.00001) RY ( 6) C 19 s( 5.45%)p 4.14( 22.59%)d13.20( 71.96%) 223. (0.00001) RY ( 7) C 19 s( 14.58%)p 0.11( 1.63%)d 5.75( 83.80%) 224. (0.00000) RY ( 8) C 19 s( 68.81%)p 0.09( 6.39%)d 0.36( 24.80%) 225. (0.00000) RY ( 9) C 19 s( 15.53%)p 0.93( 14.38%)d 4.51( 70.08%) 226. (0.00000) RY (10) C 19 s( 1.11%)p 2.75( 3.04%)d86.56( 95.85%) 227. (0.00082) RY ( 1) H 20 s(100.00%) -0.0007 1.0000 228. (0.00102) RY ( 1) H 21 s(100.00%) -0.0017 1.0000 229. (0.00116) RY ( 1) H 22 s(100.00%) -0.0019 1.0000 230. (0.00174) RY ( 1) H 23 s(100.00%) -0.0030 1.0000 231. (0.00127) RY ( 1) H 24 s(100.00%) -0.0020 1.0000 232. (0.00158) RY ( 1) H 25 s(100.00%) -0.0029 1.0000 233. (0.00120) RY ( 1) H 26 s(100.00%) -0.0021 1.0000 234. (0.00143) RY ( 1) H 27 s(100.00%) -0.0028 1.0000 235. (0.00236) RY ( 1) C 28 s( 0.41%)p99.99( 91.28%)d20.35( 8.31%) 0.0000 -0.0039 0.0634 -0.0068 -0.0175 -0.7186 0.0111 0.5878 0.0037 0.2245 0.1168 0.0640 -0.1181 0.2268 -0.0003 236. (0.00052) RY ( 2) C 28 s( 0.07%)p99.99( 27.21%)d99.99( 72.72%) 0.0000 -0.0009 0.0270 -0.0037 0.0007 0.0686 0.0090 0.2525 -0.0209 -0.4507 -0.3030 0.6161 0.2925 0.1365 0.3892 237. (0.00032) RY ( 3) C 28 s( 27.54%)p 2.54( 69.89%)d 0.09( 2.56%) 0.0000 -0.0128 0.5176 -0.0856 -0.0103 0.5669 -0.0087 0.5284 -0.0030 0.3132 0.1188 -0.0074 -0.0177 -0.0994 0.0357 238. (0.00005) RY ( 4) C 28 s( 65.81%)p 0.43( 28.14%)d 0.09( 6.05%) 239. (0.00003) RY ( 5) C 28 s( 0.17%)p99.99( 61.01%)d99.99( 38.82%) 240. (0.00001) RY ( 6) C 28 s( 20.61%)p 0.25( 5.10%)d 3.60( 74.29%) 241. (0.00000) RY ( 7) C 28 s( 20.02%)p 0.12( 2.49%)d 3.87( 77.50%) 242. (0.00000) RY ( 8) C 28 s( 57.98%)p 0.08( 4.53%)d 0.65( 37.49%) 243. (0.00000) RY ( 9) C 28 s( 5.45%)p 1.73( 9.42%)d15.63( 85.14%) 244. (0.00000) RY (10) C 28 s( 1.96%)p 0.62( 1.22%)d49.50( 96.82%) 245. (0.00068) RY ( 1) H 29 s(100.00%) -0.0005 1.0000 246. (0.00122) RY ( 1) H 30 s(100.00%) -0.0020 1.0000 247. (0.00118) RY ( 1) H 31 s(100.00%) -0.0019 1.0000 248. (0.00083) RY ( 1) H 32 s(100.00%) -0.0007 1.0000 249. (0.00125) RY ( 1) H 33 s(100.00%) -0.0020 1.0000 250. (0.00127) RY ( 1) H 34 s(100.00%) -0.0021 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 =============================================================================== 15. LP ( 1) O 15 -- -- 107.1 298.8 -- -- -- -- 16. LP ( 2) O 15 -- -- 95.4 31.8 -- -- -- -- 17. BD ( 1) C 1- C 2 70.6 122.1 -- -- -- 109.7 300.9 1.2 21. BD ( 1) C 2- C 3 92.7 178.3 93.5 177.3 1.3 87.7 0.2 1.9 22. BD ( 2) C 2- C 3 92.7 178.3 25.1 256.9 87.6 24.8 267.8 87.8 23. BD ( 1) C 2- C 28 68.4 51.4 67.9 53.4 1.9 -- -- -- 24. BD ( 1) C 3- C 4 73.2 130.2 71.7 128.3 2.3 -- -- -- 26. BD ( 1) C 4- C 5 140.3 142.4 -- -- -- 38.2 323.1 1.5 29. BD ( 1) C 5- C 6 74.1 130.7 -- -- -- 107.0 309.3 1.7 32. BD ( 1) C 6- C 7 79.0 188.2 -- -- -- 101.7 7.1 1.3 33. BD ( 2) C 6- C 7 79.0 188.2 16.0 312.9 88.3 17.9 320.0 88.9 34. BD ( 1) C 6- C 19 84.4 65.8 84.1 66.8 1.0 -- -- -- 35. BD ( 1) C 7- C 8 93.7 240.0 94.2 241.5 1.6 86.0 61.0 1.0 37. BD ( 1) C 8- C 9 77.5 186.7 77.4 184.9 1.8 -- -- -- 38. BD ( 2) C 8- C 9 77.5 186.7 17.5 316.0 88.9 19.1 320.4 89.1 40. BD ( 1) C 9- C 10 94.7 243.2 -- -- -- 85.7 61.8 1.5 42. BD ( 1) C 10- C 11 76.6 181.8 77.1 184.3 2.5 -- -- -- 44. BD ( 2) C 10- O 15 107.3 300.8 20.0 317.0 88.1 161.4 138.0 89.4 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 15. LP ( 1) O 15 77. BD*( 1) C 9- C 10 1.66 0.99 0.036 15. LP ( 1) O 15 79. BD*( 1) C 10- C 11 1.19 0.93 0.030 15. LP ( 1) O 15 181. RY ( 1) C 10 11.42 1.33 0.110 15. LP ( 1) O 15 208. RY ( 5) O 15 0.53 3.18 0.037 16. LP ( 2) O 15 76. BD*( 1) C 8- H 17 0.55 0.72 0.018 16. LP ( 2) O 15 77. BD*( 1) C 9- C 10 19.73 0.70 0.105 16. LP ( 2) O 15 79. BD*( 1) C 10- C 11 20.98 0.64 0.103 16. LP ( 2) O 15 182. RY ( 2) C 10 1.88 1.66 0.050 16. LP ( 2) O 15 184. RY ( 4) C 10 2.28 2.21 0.063 17. BD ( 1) C 1- C 2 58. BD*( 1) C 2- C 3 1.85 1.22 0.042 17. BD ( 1) C 1- C 2 61. BD*( 1) C 3- C 4 3.82 0.97 0.054 17. BD ( 1) C 1- C 2 88. BD*( 1) C 28- H 29 1.31 0.98 0.032 17. BD ( 1) C 1- C 2 111. RY ( 1) C 3 1.60 1.71 0.047 17. BD ( 1) C 1- C 2 235. RY ( 1) C 28 0.93 1.37 0.032 18. BD ( 1) C 1- H 32 60. BD*( 1) C 2- C 28 3.23 0.89 0.048 18. BD ( 1) C 1- H 32 103. RY ( 3) C 2 0.59 1.40 0.026 19. BD ( 1) C 1- H 33 58. BD*( 1) C 2- C 3 1.28 1.16 0.034 19. BD ( 1) C 1- H 33 59. BD*( 2) C 2- C 3 3.85 0.54 0.041 19. BD ( 1) C 1- H 33 102. RY ( 2) C 2 0.58 1.37 0.025 20. BD ( 1) C 1- H 34 58. BD*( 1) C 2- C 3 1.38 1.16 0.036 20. BD ( 1) C 1- H 34 59. BD*( 2) C 2- C 3 3.64 0.54 0.039 21. BD ( 1) C 2- C 3 54. BD*( 1) C 1- C 2 1.54 1.03 0.036 21. BD ( 1) C 2- C 3 60. BD*( 1) C 2- C 28 1.76 1.03 0.038 21. BD ( 1) C 2- C 3 61. BD*( 1) C 3- C 4 1.71 1.05 0.038 21. BD ( 1) C 2- C 3 62. BD*( 1) C 3- H 27 1.36 1.07 0.034 21. BD ( 1) C 2- C 3 91. RY ( 1) C 1 0.66 1.43 0.027 21. BD ( 1) C 2- C 3 121. RY ( 1) C 4 1.59 1.66 0.046 21. BD ( 1) C 2- C 3 235. RY ( 1) C 28 0.51 1.45 0.024 22. BD ( 2) C 2- C 3 56. BD*( 1) C 1- H 33 2.81 0.70 0.039 22. BD ( 2) C 2- C 3 57. BD*( 1) C 1- H 34 2.71 0.70 0.039 22. BD ( 2) C 2- C 3 63. BD*( 1) C 4- C 5 3.24 0.61 0.040 22. BD ( 2) C 2- C 3 64. BD*( 1) C 4- H 25 2.30 0.70 0.036 22. BD ( 2) C 2- C 3 89. BD*( 1) C 28- H 30 2.47 0.69 0.037 22. BD ( 2) C 2- C 3 90. BD*( 1) C 28- H 31 2.50 0.69 0.037 23. BD ( 1) C 2- C 28 55. BD*( 1) C 1- H 32 1.13 0.99 0.030 23. BD ( 1) C 2- C 28 58. BD*( 1) C 2- C 3 1.85 1.22 0.042 23. BD ( 1) C 2- C 28 62. BD*( 1) C 3- H 27 2.24 1.00 0.042 23. BD ( 1) C 2- C 28 91. RY ( 1) C 1 0.92 1.36 0.031 23. BD ( 1) C 2- C 28 111. RY ( 1) C 3 1.14 1.72 0.039 24. BD ( 1) C 3- C 4 54. BD*( 1) C 1- C 2 3.01 0.95 0.048 24. BD ( 1) C 3- C 4 58. BD*( 1) C 2- C 3 2.00 1.22 0.044 24. BD ( 1) C 3- C 4 63. BD*( 1) C 4- C 5 0.53 0.89 0.019 24. BD ( 1) C 3- C 4 64. BD*( 1) C 4- H 25 0.56 0.97 0.021 24. BD ( 1) C 3- C 4 66. BD*( 1) C 5- C 6 1.74 0.95 0.036 24. BD ( 1) C 3- C 4 101. RY ( 1) C 2 2.63 1.74 0.060 24. BD ( 1) C 3- C 4 132. RY ( 2) C 5 1.21 1.51 0.038 25. BD ( 1) C 3- H 27 54. BD*( 1) C 1- C 2 0.57 0.89 0.020 25. BD ( 1) C 3- H 27 58. BD*( 1) C 2- C 3 1.00 1.16 0.030 25. BD ( 1) C 3- H 27 60. BD*( 1) C 2- C 28 6.17 0.89 0.066 25. BD ( 1) C 3- H 27 65. BD*( 1) C 4- H 26 2.18 0.92 0.040 25. BD ( 1) C 3- H 27 101. RY ( 1) C 2 1.22 1.68 0.040 25. BD ( 1) C 3- H 27 121. RY ( 1) C 4 0.73 1.52 0.030 26. BD ( 1) C 4- C 5 58. BD*( 1) C 2- C 3 0.89 1.20 0.029 26. BD ( 1) C 4- C 5 59. BD*( 2) C 2- C 3 2.66 0.57 0.035 26. BD ( 1) C 4- C 5 66. BD*( 1) C 5- C 6 0.51 0.92 0.019 26. BD ( 1) C 4- C 5 70. BD*( 2) C 6- C 7 3.69 0.56 0.040 26. BD ( 1) C 4- C 5 112. RY ( 2) C 3 1.37 1.33 0.038 26. BD ( 1) C 4- C 5 142. RY ( 2) C 6 1.36 1.40 0.039 27. BD ( 1) C 4- H 25 58. BD*( 1) C 2- C 3 1.75 1.15 0.040 27. BD ( 1) C 4- H 25 59. BD*( 2) C 2- C 3 3.29 0.53 0.037 27. BD ( 1) C 4- H 25 67. BD*( 1) C 5- H 23 2.46 0.90 0.042 27. BD ( 1) C 4- H 25 131. RY ( 1) C 5 0.75 1.57 0.031 28. BD ( 1) C 4- H 26 62. BD*( 1) C 3- H 27 2.70 0.94 0.045 28. BD ( 1) C 4- H 26 68. BD*( 1) C 5- H 24 2.13 0.92 0.040 28. BD ( 1) C 4- H 26 88. BD*( 1) C 28- H 29 0.64 0.93 0.022 28. BD ( 1) C 4- H 26 131. RY ( 1) C 5 0.78 1.58 0.031 29. BD ( 1) C 5- C 6 61. BD*( 1) C 3- C 4 1.47 0.98 0.034 29. BD ( 1) C 5- C 6 63. BD*( 1) C 4- C 5 0.54 0.90 0.020 29. BD ( 1) C 5- C 6 69. BD*( 1) C 6- C 7 1.71 1.19 0.040 29. BD ( 1) C 5- C 6 73. BD*( 1) C 7- H 18 2.33 1.00 0.043 29. BD ( 1) C 5- C 6 85. BD*( 1) C 19- H 20 1.08 0.98 0.029 29. BD ( 1) C 5- C 6 122. RY ( 2) C 4 1.25 1.50 0.039 29. BD ( 1) C 5- C 6 151. RY ( 1) C 7 0.90 1.74 0.035 29. BD ( 1) C 5- C 6 152. RY ( 2) C 7 0.72 1.41 0.029 29. BD ( 1) C 5- C 6 217. RY ( 1) C 19 0.97 1.34 0.032 30. BD ( 1) C 5- H 23 64. BD*( 1) C 4- H 25 2.27 0.91 0.041 30. BD ( 1) C 5- H 23 69. BD*( 1) C 6- C 7 2.61 1.12 0.048 30. BD ( 1) C 5- H 23 70. BD*( 2) C 6- C 7 1.97 0.52 0.029 30. BD ( 1) C 5- H 23 121. RY ( 1) C 4 0.92 1.52 0.033 31. BD ( 1) C 5- H 24 65. BD*( 1) C 4- H 26 2.34 0.92 0.042 31. BD ( 1) C 5- H 24 70. BD*( 2) C 6- C 7 0.75 0.52 0.018 31. BD ( 1) C 5- H 24 71. BD*( 1) C 6- C 19 2.92 0.88 0.045 31. BD ( 1) C 5- H 24 121. RY ( 1) C 4 0.65 1.52 0.028 31. BD ( 1) C 5- H 24 143. RY ( 3) C 6 0.65 1.44 0.027 32. BD ( 1) C 6- C 7 66. BD*( 1) C 5- C 6 1.66 1.03 0.037 32. BD ( 1) C 6- C 7 71. BD*( 1) C 6- C 19 1.24 1.03 0.032 32. BD ( 1) C 6- C 7 72. BD*( 1) C 7- C 8 2.13 1.13 0.044 32. BD ( 1) C 6- C 7 73. BD*( 1) C 7- H 18 1.50 1.07 0.036 32. BD ( 1) C 6- C 7 74. BD*( 1) C 8- C 9 1.05 1.26 0.033 32. BD ( 1) C 6- C 7 131. RY ( 1) C 5 0.78 1.72 0.033 32. BD ( 1) C 6- C 7 161. RY ( 1) C 8 0.94 1.77 0.036 32. BD ( 1) C 6- C 7 162. RY ( 2) C 8 1.16 1.55 0.038 32. BD ( 1) C 6- C 7 217. RY ( 1) C 19 0.67 1.41 0.027 33. BD ( 2) C 6- C 7 63. BD*( 1) C 4- C 5 3.25 0.62 0.040 33. BD ( 2) C 6- C 7 67. BD*( 1) C 5- H 23 1.19 0.71 0.026 33. BD ( 2) C 6- C 7 75. BD*( 2) C 8- C 9 18.62 0.31 0.068 33. BD ( 2) C 6- C 7 86. BD*( 1) C 19- H 21 2.54 0.70 0.038 33. BD ( 2) C 6- C 7 87. BD*( 1) C 19- H 22 2.82 0.69 0.040 33. BD ( 2) C 6- C 7 163. RY ( 3) C 8 0.82 2.06 0.037 34. BD ( 1) C 6- C 19 68. BD*( 1) C 5- H 24 0.98 1.00 0.028 34. BD ( 1) C 6- C 19 69. BD*( 1) C 6- C 7 1.50 1.20 0.038 34. BD ( 1) C 6- C 19 72. BD*( 1) C 7- C 8 3.30 1.06 0.053 34. BD ( 1) C 6- C 19 131. RY ( 1) C 5 1.14 1.65 0.039 34. BD ( 1) C 6- C 19 151. RY ( 1) C 7 1.23 1.75 0.041 35. BD ( 1) C 7- C 8 69. BD*( 1) C 6- C 7 2.15 1.22 0.046 35. BD ( 1) C 7- C 8 71. BD*( 1) C 6- C 19 2.75 0.98 0.046 35. BD ( 1) C 7- C 8 73. BD*( 1) C 7- H 18 0.55 1.03 0.021 35. BD ( 1) C 7- C 8 74. BD*( 1) C 8- C 9 1.81 1.22 0.042 35. BD ( 1) C 7- C 8 76. BD*( 1) C 8- H 17 0.57 1.05 0.022 35. BD ( 1) C 7- C 8 77. BD*( 1) C 9- C 10 2.16 1.03 0.042 35. BD ( 1) C 7- C 8 141. RY ( 1) C 6 2.47 1.77 0.059 35. BD ( 1) C 7- C 8 171. RY ( 1) C 9 2.13 1.75 0.054 36. BD ( 1) C 7- H 18 66. BD*( 1) C 5- C 6 5.45 0.90 0.063 36. BD ( 1) C 7- H 18 69. BD*( 1) C 6- C 7 1.04 1.13 0.031 36. BD ( 1) C 7- H 18 76. BD*( 1) C 8- H 17 2.88 0.96 0.047 36. BD ( 1) C 7- H 18 141. RY ( 1) C 6 1.12 1.68 0.039 36. BD ( 1) C 7- H 18 162. RY ( 2) C 8 0.77 1.42 0.029 37. BD ( 1) C 8- C 9 69. BD*( 1) C 6- C 7 1.45 1.26 0.038 37. BD ( 1) C 8- C 9 72. BD*( 1) C 7- C 8 1.73 1.13 0.040 37. BD ( 1) C 8- C 9 76. BD*( 1) C 8- H 17 1.37 1.09 0.034 37. BD ( 1) C 8- C 9 77. BD*( 1) C 9- C 10 1.38 1.07 0.034 37. BD ( 1) C 8- C 9 78. BD*( 1) C 9- H 16 1.42 1.07 0.035 37. BD ( 1) C 8- C 9 79. BD*( 1) C 10- C 11 1.37 1.00 0.033 37. BD ( 1) C 8- C 9 151. RY ( 1) C 7 1.77 1.82 0.051 37. BD ( 1) C 8- C 9 181. RY ( 1) C 10 1.90 1.41 0.046 38. BD ( 2) C 8- C 9 70. BD*( 2) C 6- C 7 13.66 0.31 0.059 38. BD ( 2) C 8- C 9 81. BD*( 2) C 10- O 15 22.05 0.29 0.072 38. BD ( 2) C 8- C 9 153. RY ( 3) C 7 0.93 1.70 0.035 38. BD ( 2) C 8- C 9 183. RY ( 3) C 10 0.51 1.77 0.027 39. BD ( 1) C 8- H 17 73. BD*( 1) C 7- H 18 2.72 0.94 0.045 39. BD ( 1) C 8- H 17 74. BD*( 1) C 8- C 9 0.77 1.13 0.026 39. BD ( 1) C 8- H 17 77. BD*( 1) C 9- C 10 0.54 0.94 0.020 39. BD ( 1) C 8- H 17 78. BD*( 1) C 9- H 16 4.38 0.95 0.057 39. BD ( 1) C 8- H 17 151. RY ( 1) C 7 0.55 1.69 0.027 39. BD ( 1) C 8- H 17 171. RY ( 1) C 9 0.66 1.66 0.030 40. BD ( 1) C 9- C 10 72. BD*( 1) C 7- C 8 3.02 1.09 0.051 40. BD ( 1) C 9- C 10 74. BD*( 1) C 8- C 9 1.39 1.22 0.037 40. BD ( 1) C 9- C 10 82. BD*( 1) C 11- H 12 0.96 1.03 0.028 40. BD ( 1) C 9- C 10 161. RY ( 1) C 8 2.43 1.72 0.058 40. BD ( 1) C 9- C 10 191. RY ( 1) C 11 1.13 1.36 0.035 40. BD ( 1) C 9- C 10 204. RY ( 1) O 15 0.89 1.74 0.035 41. BD ( 1) C 9- H 16 74. BD*( 1) C 8- C 9 0.81 1.14 0.027 41. BD ( 1) C 9- H 16 76. BD*( 1) C 8- H 17 3.49 0.97 0.052 41. BD ( 1) C 9- H 16 80. BD*( 1) C 10- O 15 2.99 1.09 0.051 41. BD ( 1) C 9- H 16 161. RY ( 1) C 8 0.87 1.65 0.034 42. BD ( 1) C 10- C 11 74. BD*( 1) C 8- C 9 1.74 1.20 0.041 42. BD ( 1) C 10- C 11 171. RY ( 1) C 9 0.74 1.73 0.032 42. BD ( 1) C 10- C 11 172. RY ( 2) C 9 1.06 1.45 0.035 42. BD ( 1) C 10- C 11 204. RY ( 1) O 15 1.00 1.72 0.037 43. BD ( 1) C 10- O 15 77. BD*( 1) C 9- C 10 0.58 1.34 0.025 43. BD ( 1) C 10- O 15 78. BD*( 1) C 9- H 16 0.61 1.35 0.026 44. BD ( 2) C 10- O 15 75. BD*( 2) C 8- C 9 4.49 0.40 0.038 44. BD ( 2) C 10- O 15 83. BD*( 1) C 11- H 13 1.51 0.79 0.031 44. BD ( 2) C 10- O 15 84. BD*( 1) C 11- H 14 1.51 0.79 0.031 44. BD ( 2) C 10- O 15 173. RY ( 3) C 9 0.60 1.00 0.022 45. BD ( 1) C 11- H 12 77. BD*( 1) C 9- C 10 3.09 0.93 0.048 45. BD ( 1) C 11- H 12 80. BD*( 1) C 10- O 15 1.00 1.08 0.029 46. BD ( 1) C 11- H 13 80. BD*( 1) C 10- O 15 1.53 1.08 0.036 46. BD ( 1) C 11- H 13 81. BD*( 2) C 10- O 15 4.86 0.51 0.044 47. BD ( 1) C 11- H 14 80. BD*( 1) C 10- O 15 1.52 1.08 0.036 47. BD ( 1) C 11- H 14 81. BD*( 2) C 10- O 15 4.87 0.51 0.044 48. BD ( 1) C 19- H 20 66. BD*( 1) C 5- C 6 3.28 0.90 0.049 48. BD ( 1) C 19- H 20 143. RY ( 3) C 6 0.71 1.45 0.029 49. BD ( 1) C 19- H 21 69. BD*( 1) C 6- C 7 1.48 1.13 0.036 49. BD ( 1) C 19- H 21 70. BD*( 2) C 6- C 7 3.64 0.53 0.039 50. BD ( 1) C 19- H 22 69. BD*( 1) C 6- C 7 1.20 1.13 0.033 50. BD ( 1) C 19- H 22 70. BD*( 2) C 6- C 7 4.32 0.53 0.043 50. BD ( 1) C 19- H 22 142. RY ( 2) C 6 0.79 1.37 0.029 51. BD ( 1) C 28- H 29 54. BD*( 1) C 1- C 2 3.08 0.90 0.047 51. BD ( 1) C 28- H 29 65. BD*( 1) C 4- H 26 0.65 0.93 0.022 51. BD ( 1) C 28- H 29 103. RY ( 3) C 2 0.63 1.41 0.027 52. BD ( 1) C 28- H 30 58. BD*( 1) C 2- C 3 1.58 1.16 0.038 52. BD ( 1) C 28- H 30 59. BD*( 2) C 2- C 3 3.86 0.54 0.041 53. BD ( 1) C 28- H 31 58. BD*( 1) C 2- C 3 1.54 1.16 0.038 53. BD ( 1) C 28- H 31 59. BD*( 2) C 2- C 3 4.03 0.54 0.042 53. BD ( 1) C 28- H 31 102. RY ( 2) C 2 0.71 1.37 0.028 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C13H20O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17775 2. CR ( 1) C 2 2.00000 -10.19109 3. CR ( 1) C 3 2.00000 -10.17610 4. CR ( 1) C 4 1.99999 -10.18978 5. CR ( 1) C 5 1.99999 -10.19184 6. CR ( 1) C 6 2.00000 -10.21029 7. CR ( 1) C 7 2.00000 -10.18993 8. CR ( 1) C 8 2.00000 -10.20115 9. CR ( 1) C 9 2.00000 -10.18440 10. CR ( 1) C 10 2.00000 -10.26153 11. CR ( 1) C 11 1.99999 -10.17992 12. CR ( 1) O 15 2.00000 -19.11856 13. CR ( 1) C 19 1.99999 -10.19054 14. CR ( 1) C 28 1.99999 -10.18104 15. LP ( 1) O 15 1.97820 -0.52891 181(v),77(v),79(v),208(g) 16. LP ( 2) O 15 1.88764 -0.23734 79(v),77(v),184(v),182(v) 76(r) 17. BD ( 1) C 1- C 2 1.98111 -0.51970 61(v),58(g),111(v),88(v) 235(v) 18. BD ( 1) C 1- H 32 1.99056 -0.46240 60(v),103(v) 19. BD ( 1) C 1- H 33 1.98195 -0.46046 59(v),58(v),102(v) 20. BD ( 1) C 1- H 34 1.98193 -0.46026 59(v),58(v) 21. BD ( 1) C 2- C 3 1.98260 -0.59930 60(g),61(g),121(v),54(g) 62(g),91(v),235(v) 22. BD ( 2) C 2- C 3 1.94109 -0.24977 63(v),56(v),57(v),90(v) 89(v),64(v) 23. BD ( 1) C 2- C 28 1.98275 -0.52472 62(v),58(g),111(v),55(v) 91(v) 24. BD ( 1) C 3- C 4 1.97994 -0.52216 54(v),101(v),58(g),66(v) 132(v),64(g),63(g) 25. BD ( 1) C 3- H 27 1.97656 -0.46025 60(v),65(v),101(v),58(g) 121(v),54(v) 26. BD ( 1) C 4- C 5 1.96260 -0.49935 70(v),59(v),112(v),142(v) 58(v),66(g) 27. BD ( 1) C 4- H 25 1.97367 -0.45582 59(v),67(v),58(v),131(v) 28. BD ( 1) C 4- H 26 1.98154 -0.46438 62(v),68(v),131(v),88(r) 29. BD ( 1) C 5- C 6 1.97644 -0.53210 73(v),69(g),61(v),122(v) 85(v),217(v),151(v),152(v) 63(g) 30. BD ( 1) C 5- H 23 1.97710 -0.46172 69(v),64(v),70(v),121(v) 31. BD ( 1) C 5- H 24 1.97988 -0.46511 71(v),65(v),70(v),121(v) 143(v) 32. BD ( 1) C 6- C 7 1.98211 -0.60887 72(g),66(g),73(g),71(g) 162(v),74(v),161(v),131(v) 217(v) 33. BD ( 2) C 6- C 7 1.84474 -0.25871 75(v),63(v),87(v),86(v) 67(v),163(v) 34. BD ( 1) C 6- C 19 1.98285 -0.53774 72(v),69(g),151(v),131(v) 68(v) 35. BD ( 1) C 7- C 8 1.97979 -0.56560 71(v),141(v),77(v),69(g) 171(v),74(g),76(g),73(g) 36. BD ( 1) C 7- H 18 1.97783 -0.47504 66(v),76(v),141(v),69(g) 162(v) 37. BD ( 1) C 8- C 9 1.98337 -0.60497 181(v),151(v),72(g),69(v) 78(g),77(g),79(v),76(g) 38. BD ( 2) C 8- C 9 1.83010 -0.25858 81(v),70(v),153(v),183(v) 39. BD ( 1) C 8- H 17 1.97566 -0.47766 78(v),73(v),74(g),171(v) 151(v),77(v) 40. BD ( 1) C 9- C 10 1.98445 -0.56417 72(v),161(v),74(g),191(v) 82(v),204(v) 41. BD ( 1) C 9- H 16 1.98216 -0.48427 76(v),80(v),161(v),74(g) 42. BD ( 1) C 10- C 11 1.99137 -0.54355 74(v),172(v),204(v),171(v) 43. BD ( 1) C 10- O 15 1.99628 -0.87745 78(v),77(g) 44. BD ( 2) C 10- O 15 1.97354 -0.35036 75(v),84(v),83(v),173(v) 45. BD ( 1) C 11- H 12 1.99071 -0.46687 77(v),80(v) 46. BD ( 1) C 11- H 13 1.97538 -0.47227 81(v),80(v) 47. BD ( 1) C 11- H 14 1.97538 -0.47225 81(v),80(v) 48. BD ( 1) C 19- H 20 1.99057 -0.47514 66(v),143(v) 49. BD ( 1) C 19- H 21 1.97820 -0.47369 70(v),69(v) 50. BD ( 1) C 19- H 22 1.97674 -0.47222 70(v),69(v),142(v) 51. BD ( 1) C 28- H 29 1.98971 -0.46856 54(v),65(r),103(v) 52. BD ( 1) C 28- H 30 1.98091 -0.46273 59(v),58(v) 53. BD ( 1) C 28- H 31 1.98104 -0.46309 59(v),58(v),102(v) ------ non-Lewis ---------------------------------- 54. BD*( 1) C 1- C 2 0.01577 0.42911 55. BD*( 1) C 1- H 32 0.00522 0.46242 56. BD*( 1) C 1- H 33 0.01055 0.44714 57. BD*( 1) C 1- H 34 0.01057 0.44768 58. BD*( 1) C 2- C 3 0.01832 0.69565 59. BD*( 2) C 2- C 3 0.07959 0.07561 60. BD*( 1) C 2- C 28 0.02035 0.42903 61. BD*( 1) C 3- C 4 0.01557 0.44703 62. BD*( 1) C 3- H 27 0.01584 0.47513 63. BD*( 1) C 4- C 5 0.02173 0.36462 64. BD*( 1) C 4- H 25 0.01539 0.45146 65. BD*( 1) C 4- H 26 0.01476 0.45906 66. BD*( 1) C 5- C 6 0.02405 0.42472 67. BD*( 1) C 5- H 23 0.01390 0.44709 68. BD*( 1) C 5- H 24 0.01281 0.45766 69. BD*( 1) C 6- C 7 0.01738 0.65763 70. BD*( 2) C 6- C 7 0.12073 0.05605 71. BD*( 1) C 6- C 19 0.01449 0.41903 72. BD*( 1) C 7- C 8 0.01662 0.52549 73. BD*( 1) C 7- H 18 0.01692 0.46355 74. BD*( 1) C 8- C 9 0.01035 0.65561 75. BD*( 2) C 8- C 9 0.12789 0.04875 76. BD*( 1) C 8- H 17 0.02217 0.48285 77. BD*( 1) C 9- C 10 0.05889 0.46452 78. BD*( 1) C 9- H 16 0.01650 0.46875 79. BD*( 1) C 10- C 11 0.05401 0.39901 80. BD*( 1) C 10- O 15 0.01187 0.60853 81. BD*( 2) C 10- O 15 0.16497 0.03433 82. BD*( 1) C 11- H 12 0.00441 0.46857 83. BD*( 1) C 11- H 13 0.00589 0.44199 84. BD*( 1) C 11- H 14 0.00589 0.44207 85. BD*( 1) C 19- H 20 0.00539 0.45082 86. BD*( 1) C 19- H 21 0.00978 0.43896 87. BD*( 1) C 19- H 22 0.01018 0.43596 88. BD*( 1) C 28- H 29 0.00670 0.46501 89. BD*( 1) C 28- H 30 0.01029 0.44498 90. BD*( 1) C 28- H 31 0.01005 0.44423 91. RY ( 1) C 1 0.00262 0.83065 92. RY ( 2) C 1 0.00054 1.73732 93. RY ( 3) C 1 0.00026 0.97442 94. RY ( 4) C 1 0.00004 1.58314 95. RY ( 5) C 1 0.00002 1.32713 96. RY ( 6) C 1 0.00001 2.06021 97. RY ( 7) C 1 0.00000 3.38301 98. RY ( 8) C 1 0.00000 2.25909 99. RY ( 9) C 1 0.00000 1.70268 100. RY (10) C 1 0.00000 1.87594 101. RY ( 1) C 2 0.00406 1.21740 102. RY ( 2) C 2 0.00272 0.91158 103. RY ( 3) C 2 0.00252 0.93909 104. RY ( 4) C 2 0.00036 2.22457 105. RY ( 5) C 2 0.00020 1.89682 106. RY ( 6) C 2 0.00014 2.57318 107. RY ( 7) C 2 0.00007 2.70387 108. RY ( 8) C 2 0.00003 1.81907 109. RY ( 9) C 2 0.00000 1.83402 110. RY (10) C 2 0.00000 2.73184 111. RY ( 1) C 3 0.00453 1.19507 112. RY ( 2) C 3 0.00280 0.83353 113. RY ( 3) C 3 0.00146 0.87854 114. RY ( 4) C 3 0.00032 1.31653 115. RY ( 5) C 3 0.00010 2.46590 116. RY ( 6) C 3 0.00007 1.85493 117. RY ( 7) C 3 0.00003 2.52577 118. RY ( 8) C 3 0.00001 3.38898 119. RY ( 9) C 3 0.00001 1.98753 120. RY (10) C 3 0.00000 2.14579 121. RY ( 1) C 4 0.00445 1.05597 122. RY ( 2) C 4 0.00185 0.96484 123. RY ( 3) C 4 0.00058 1.50184 124. RY ( 4) C 4 0.00038 1.26922 125. RY ( 5) C 4 0.00026 1.76972 126. RY ( 6) C 4 0.00012 2.10403 127. RY ( 7) C 4 0.00005 2.23280 128. RY ( 8) C 4 0.00001 2.08626 129. RY ( 9) C 4 0.00000 2.12304 130. RY (10) C 4 0.00000 3.48499 131. RY ( 1) C 5 0.00462 1.11480 132. RY ( 2) C 5 0.00177 0.98532 133. RY ( 3) C 5 0.00048 1.53831 134. RY ( 4) C 5 0.00032 1.56092 135. RY ( 5) C 5 0.00021 1.97757 136. RY ( 6) C 5 0.00016 1.54381 137. RY ( 7) C 5 0.00004 2.26714 138. RY ( 8) C 5 0.00001 2.27719 139. RY ( 9) C 5 0.00001 2.30946 140. RY (10) C 5 0.00000 3.11189 141. RY ( 1) C 6 0.00421 1.20395 142. RY ( 2) C 6 0.00366 0.89575 143. RY ( 3) C 6 0.00247 0.97805 144. RY ( 4) C 6 0.00051 1.66336 145. RY ( 5) C 6 0.00028 2.06944 146. RY ( 6) C 6 0.00021 2.10045 147. RY ( 7) C 6 0.00010 2.05555 148. RY ( 8) C 6 0.00007 1.91244 149. RY ( 9) C 6 0.00003 3.96054 150. RY (10) C 6 0.00000 2.18985 151. RY ( 1) C 7 0.00556 1.21086 152. RY ( 2) C 7 0.00248 0.88171 153. RY ( 3) C 7 0.00071 1.44555 154. RY ( 4) C 7 0.00020 1.14159 155. RY ( 5) C 7 0.00016 1.52663 156. RY ( 6) C 7 0.00008 2.72043 157. RY ( 7) C 7 0.00006 2.43599 158. RY ( 8) C 7 0.00001 2.98964 159. RY ( 9) C 7 0.00001 1.95519 160. RY (10) C 7 0.00000 2.23236 161. RY ( 1) C 8 0.00579 1.16077 162. RY ( 2) C 8 0.00379 0.94010 163. RY ( 3) C 8 0.00083 1.80400 164. RY ( 4) C 8 0.00039 1.18349 165. RY ( 5) C 8 0.00011 2.78412 166. RY ( 6) C 8 0.00008 1.09068 167. RY ( 7) C 8 0.00007 2.10058 168. RY ( 8) C 8 0.00001 3.33775 169. RY ( 9) C 8 0.00000 2.10956 170. RY (10) C 8 0.00000 2.06799 171. RY ( 1) C 9 0.00471 1.18296 172. RY ( 2) C 9 0.00258 0.91071 173. RY ( 3) C 9 0.00091 0.65296 174. RY ( 4) C 9 0.00064 1.11985 175. RY ( 5) C 9 0.00020 1.90778 176. RY ( 6) C 9 0.00014 2.55014 177. RY ( 7) C 9 0.00002 2.92665 178. RY ( 8) C 9 0.00001 3.12072 179. RY ( 9) C 9 0.00000 1.81440 180. RY (10) C 9 0.00000 2.35083 181. RY ( 1) C 10 0.01674 0.80605 182. RY ( 2) C 10 0.00588 1.42590 183. RY ( 3) C 10 0.00216 1.51143 184. RY ( 4) C 10 0.00191 1.97035 185. RY ( 5) C 10 0.00081 1.54348 186. RY ( 6) C 10 0.00069 1.98308 187. RY ( 7) C 10 0.00016 2.03663 188. RY ( 8) C 10 0.00013 3.42082 189. RY ( 9) C 10 0.00003 1.57035 190. RY (10) C 10 0.00000 2.24878 191. RY ( 1) C 11 0.00201 0.80027 192. RY ( 2) C 11 0.00066 1.05983 193. RY ( 3) C 11 0.00030 1.53214 194. RY ( 4) C 11 0.00008 1.31634 195. RY ( 5) C 11 0.00002 1.57800 196. RY ( 6) C 11 0.00002 2.05535 197. RY ( 7) C 11 0.00001 3.21422 198. RY ( 8) C 11 0.00000 2.49178 199. RY ( 9) C 11 0.00000 2.16907 200. RY (10) C 11 0.00000 1.44546 201. RY ( 1) H 12 0.00162 0.65546 202. RY ( 1) H 13 0.00077 0.65979 203. RY ( 1) H 14 0.00077 0.65971 204. RY ( 1) O 15 0.00243 1.17709 205. RY ( 2) O 15 0.00043 1.05051 206. RY ( 3) O 15 0.00015 1.99909 207. RY ( 4) O 15 0.00004 1.94260 208. RY ( 5) O 15 0.00002 2.64855 209. RY ( 6) O 15 0.00001 1.75569 210. RY ( 7) O 15 0.00001 1.83184 211. RY ( 8) O 15 0.00000 3.16524 212. RY ( 9) O 15 0.00000 2.01287 213. RY (10) O 15 0.00000 2.02618 214. RY ( 1) H 16 0.00107 0.61188 215. RY ( 1) H 17 0.00253 0.70888 216. RY ( 1) H 18 0.00138 0.62692 217. RY ( 1) C 19 0.00274 0.80348 218. RY ( 2) C 19 0.00053 1.69816 219. RY ( 3) C 19 0.00024 0.88568 220. RY ( 4) C 19 0.00005 1.74984 221. RY ( 5) C 19 0.00001 1.64735 222. RY ( 6) C 19 0.00001 1.91198 223. RY ( 7) C 19 0.00001 1.96569 224. RY ( 8) C 19 0.00000 2.86222 225. RY ( 9) C 19 0.00000 2.12516 226. RY (10) C 19 0.00000 2.02832 227. RY ( 1) H 20 0.00082 0.66549 228. RY ( 1) H 21 0.00102 0.69588 229. RY ( 1) H 22 0.00116 0.66527 230. RY ( 1) H 23 0.00174 0.67471 231. RY ( 1) H 24 0.00127 0.73968 232. RY ( 1) H 25 0.00158 0.68085 233. RY ( 1) H 26 0.00120 0.77302 234. RY ( 1) H 27 0.00143 0.64971 235. RY ( 1) C 28 0.00236 0.84978 236. RY ( 2) C 28 0.00052 1.70814 237. RY ( 3) C 28 0.00032 0.81754 238. RY ( 4) C 28 0.00005 1.57970 239. RY ( 5) C 28 0.00003 1.14383 240. RY ( 6) C 28 0.00001 2.14415 241. RY ( 7) C 28 0.00000 2.54593 242. RY ( 8) C 28 0.00000 3.12510 243. RY ( 9) C 28 0.00000 1.89622 244. RY (10) C 28 0.00000 1.93836 245. RY ( 1) H 29 0.00068 0.72244 246. RY ( 1) H 30 0.00122 0.66923 247. RY ( 1) H 31 0.00118 0.66928 248. RY ( 1) H 32 0.00083 0.67655 249. RY ( 1) H 33 0.00125 0.67136 250. RY ( 1) H 34 0.00127 0.67133 ------------------------------- Total Lewis 104.83842 ( 98.9042%) Valence non-Lewis 1.01580 ( 0.9583%) Rydberg non-Lewis 0.14578 ( 0.1375%) ------------------------------- Total unit 1 106.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 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) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.06819329 1 1 0 85 0 2.000 1.168 2 68/147 0.06306752 72 148 0 423 0 0.274 0.075 3 99/1603 0.06133996 86 1781 -57 78 0 0.179 0.040 QPNRT(99/1603): D(0)=0.06819329; D(w)=0.06133996; dbmax=0.179; dbrms=0.040 Timing(sec): search=94.74; Gram matrix=120.94; minimize=2.48; other=4.90 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 1 9. C 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 1 0 10. C 0 0 0 0 0 0 0 0 1 0 1 0 0 0 2 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. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 15. O 0 0 0 0 0 0 0 0 0 2 0 0 0 0 2 0 0 16. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 19. C 0 0 0 0 0 1 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 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 25. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 27. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34. 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 1 1 1 2. C 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 6. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. O 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. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. C 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 1 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. C 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 29. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 30. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 31. H 0 0 0 0 0 0 0 0 0 0 1 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 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 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 16.89 2 5.58 ( C 6- C 9), C 9- C 10, ( C 10- O 15), O 15 3 3.72 ( C 6- C 9), C 9- C 10, ( C 10- O 15), C 6 4 2.68 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9 5 2.20 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 2 6 2.20 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 8- H 17), ( C 9- C 10), ( C 9- H 16), C 10- O 15, C 9, ( O 15), H 17 7 2.18 C 6- C 7, ( C 6- C 9), ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 9- C 10), C 10- O 15, C 7, ( O 15) 8 1.74 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 8- H 17), ( C 9- C 10), ( C 9- H 16), C 10- O 15, C 9, ( O 15), H 16 9 1.73 C 4- C 5, ( C 4- H 25), ( C 5- H 23), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 25 10 1.63 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15) 11 1.46 C 4- C 5, ( C 4- H 25), ( C 5- H 23), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 23 12 1.46 C 4- C 5, ( C 4- H 26), ( C 5- H 24), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 24 13 1.44 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 11- H 13), C 11, H 13, ( O 15) 14 1.44 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 11- H 14), C 11, H 14, ( O 15) 15 1.38 ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 7- C 8), ( C 7- H 18), C 8- C 9, C 5 16 1.31 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 1 17 1.26 ( C 2- C 3), C 3- C 4, ( C 4- H 25), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 2 18 1.26 C 1- C 2, ( C 1- H 33), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 3 19 1.25 ( C 2- C 3), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 28- H 31), C 3 20 1.25 ( C 2- C 3), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 28- H 30), C 3 21 1.25 C 3- C 4, ( C 3- H 27), ( C 4- H 26), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 27 22 1.23 C 2- C 3, ( C 2- C 28), ( C 3- H 27), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 28 23 1.23 C 1- C 2, ( C 1- H 34), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 3 24 1.22 C 3- C 4, ( C 3- H 27), ( C 4- H 26), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 26 25 1.21 C 4- C 5, ( C 4- H 26), ( C 5- H 24), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 26 26 1.16 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 4 27 1.15 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 2, C 11, ( O 15) 28 1.13 C 6- C 7, ( C 6- C 9), ( C 7- H 18), C 8- C 9, ( C 8- H 17), H 18 29 1.12 C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), ( C 7- C 8), C 9- C 10, ( C 10- O 15), C 8, O 15 30 1.06 C 1- C 2, ( C 1- H 33), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 33 31 1.03 C 1- C 2, ( C 1- H 34), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 34 32 1.02 ( C 2- C 3), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 28- H 30), H 30 33 1.01 ( C 5- C 6), C 6- C 7, ( C 6- C 9), C 6- C 19, ( C 7- C 8), C 8- C 9, ( C 19- H 20), H 20 34 1.01 ( C 2- C 3), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 28- H 31), H 31 35 1.01 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 10- C 11, ( C 10- O 15), ( C 11- H 14), O 15 36 1.00 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 10- C 11, ( C 10- O 15), ( C 11- H 13), O 15 37 0.97 ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- C 9), C 3, C 6 38 0.96 39 0.95 ( C 1- C 2), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 28- H 29), H 29 40 0.95 C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8 41 0.93 C 2- C 3, ( C 2- C 28), ( C 3- H 27), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 27 42 0.90 ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), C 8- C 9, C 6, C 19 43 0.89 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 9- C 10, ( C 10- O 15), O 15 44 0.87 ( C 2- C 3), ( C 2- C 28), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 2, C 28 45 0.83 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 9- C 10, ( C 10- O 15), C 8 46 0.80 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 9- C 11, ( C 9- H 16), ( C 10- C 11), C 10- O 15, ( O 15), H 16 47 0.79 C 1- C 2, ( C 1- H 32), ( C 2- C 28), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 32 48 0.79 C 6- C 7, ( C 6- C 9), ( C 7- H 18), ( C 8- H 17), C 9- C 10, ( C 10- O 15), O 15, H 18 49 0.77 C 6- C 7, ( C 6- C 9), ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 9- C 10), C 10 50 0.76 C 5- C 6, ( C 5- H 24), C 6- C 7, ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), C 8- C 9, C 19 51 0.74 ( C 4- C 5), C 5- C 6, ( C 6- C 9), C 4 52 0.73 ( C 6- C 9), ( C 9- C 10), C 10- O 15, C 6, C 9, ( O 15) 53 0.68 C 4- C 5, ( C 4- H 25), ( C 5- H 23), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), H 25 54 0.64 ( C 1- C 2), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 28- H 29), C 1 55 0.63 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 6 56 0.58 ( C 2- C 3), ( C 2- C 28), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 2, C 3 57 0.57 ( C 1- C 2), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 1, C 2 58 0.56 ( C 2- C 3), ( C 3- C 4), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 3, C 4 59 0.55 C 6- C 7, ( C 6- C 9), ( C 7- H 18), C 8- C 9, ( C 8- H 17), H 17 60 0.52 C 6- C 7, ( C 6- C 9), ( C 7- C 8), ( C 7- C 8), ( C 9- C 10), C 10- O 15, C 7, C 8, C 9, ( O 15) 61 0.50 ( C 5- C 6), C 6- C 7, ( C 6- C 9), C 6- C 19, ( C 7- C 8), C 8- C 9, ( C 19- H 20), C 5 62 0.46 C 1- C 2, ( C 1- H 32), ( C 2- C 28), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 28 63 0.43 ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 7- C 8), ( C 7- H 18), C 8- C 9, H 18 64 0.42 C 6- C 7, ( C 6- C 9), ( C 7- C 8), ( C 7- C 8), C 8- C 9, ( C 10- O 15), C 10, O 15 65 0.41 C 4- C 5, ( C 4- H 25), ( C 5- H 23), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), H 23 66 0.41 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 9- C 10, ( C 10- O 15), C 2, O 15 67 0.40 C 4- C 5, ( C 4- H 26), ( C 5- H 24), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), H 24 68 0.40 ( C 6- C 9), C 6- C 19, ( C 19- H 22), H 22 69 0.40 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 8- H 17), ( C 9- C 10), C 10- O 15, ( O 15), H 17 70 0.40 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 5 71 0.36 ( C 2- C 3), ( C 3- C 4), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 2, C 3 72 0.36 ( C 4- C 5), C 5- C 6, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 4 73 0.35 ( C 1- C 2), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 2, C 3 74 0.33 ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 7- C 8), ( C 7- H 18), C 8- C 9, ( C 10- C 11), C 10- O 15, C 5, C 11, ( O 15) 75 0.28 ( C 6- C 9), ( C 8- C 9), C 9- C 10, ( C 10- O 15), C 6, O 15 76 0.25 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 1, C 11, ( O 15) 77 0.25 ( C 6- C 9), C 9- C 10, ( C 9- H 16), ( C 10- O 15), C 6, O 15 78 0.23 ( C 6- C 9), ( C 7- C 8), ( C 7- C 8), C 9- C 10, ( C 10- O 15), C 7, C 8, O 15 79 0.21 ( C 6- C 9), C 6- C 19, ( C 7- C 8), C 8- C 9, ( C 19- H 21), H 21 80 0.21 ( C 6- C 9), C 6- C 19, ( C 7- C 8), C 8- C 9, ( C 19- H 21), C 7 81 0.21 ( C 2- C 3), C 3- C 4, ( C 4- H 25), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 2, C 11, ( O 15) 82 0.21 C 6- C 7, ( C 6- C 9), ( C 7- H 18), ( C 8- H 17), C 9- C 10, ( C 10- O 15), O 15, H 17 83 0.20 C 1- C 2, ( C 1- H 33), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 3, C 11, ( O 15) 84 0.20 ( C 2- C 3), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, ( C 28- H 31), C 3, C 11, ( O 15) 85 0.20 ( C 2- C 3), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, ( C 28- H 30), C 3, C 11, ( O 15) 86 0.20 C 3- C 4, ( C 3- H 27), ( C 4- H 26), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), H 27 87 0.18 ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- C 9), C 6, C 9 88 0.18 C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 19 89 0.18 C 2- C 3, ( C 2- C 28), ( C 3- H 27), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), C 28 90 0.17 C 1- C 2, ( C 1- H 34), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 3, C 11, ( O 15) 91 0.17 C 3- C 4, ( C 3- H 27), ( C 4- H 26), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), H 26 92 0.16 C 4- C 5, ( C 4- H 26), ( C 5- H 24), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), H 26 93 0.13 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 5 94 0.10 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 4, C 11, ( O 15) others 0.17 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0277 1.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0088 0.0797 1.8619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9642 --- 1.8095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0446 --- 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.8619 0.0859 1.0309 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.8095 --- 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0525 --- 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0309 0.0292 1.0392 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9979 --- 1.0251 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0330 --- 0.0141 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0392 0.0274 0.9642 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.0251 --- 0.9508 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0141 --- 0.0134 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.9642 0.0766 1.7171 0.0000 0.1785 c 0.0000 0.0000 0.0000 0.0000 0.9508 --- 1.6466 0.0000 0.1430 i 0.0000 0.0000 0.0000 0.0000 0.0134 --- 0.0704 0.0000 0.0355 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.7171 0.0319 1.2703 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.6466 --- 1.2163 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0704 --- 0.0540 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2703 0.0370 1.7133 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2163 --- 1.6224 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0540 --- 0.0908 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.1785 0.0000 1.7133 0.0536 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.1430 0.0000 1.6224 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 0.0000 0.0908 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0577 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9661 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0916 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 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. 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 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9501 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7332 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2168 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9290 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6950 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2340 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9510 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7307 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2203 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9844 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9604 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 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 0.9571 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7205 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2366 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.9600 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7229 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2371 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.9424 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7077 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2347 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.9392 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7212 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2179 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.9482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C t 0.0000 1.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. H t 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. H t 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. H t 0.9757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2314 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 0.0000 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 0.9510 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7307 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2203 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9290 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6950 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2340 0.0000 9. C t 1.0577 0.0080 0.0000 0.0000 0.0000 0.0000 0.9501 0.0000 0.0000 c 0.9661 0.0001 0.0000 0.0000 0.0000 0.0000 0.7332 0.0000 0.0000 i 0.0916 0.0079 0.0000 0.0000 0.0000 0.0000 0.2168 0.0000 0.0000 10. C t 0.0119 0.9448 0.0000 0.0000 0.0000 1.9857 0.0000 0.0000 0.0000 c --- 0.8983 0.0000 0.0000 0.0000 1.2563 0.0000 0.0000 0.0000 i --- 0.0465 0.0000 0.0000 0.0000 0.7293 0.0000 0.0000 0.0000 11. C t 0.9448 0.0961 0.9999 0.9756 0.9756 0.0000 0.0000 0.0000 0.0000 c 0.8983 --- 0.7443 0.7399 0.7398 0.0000 0.0000 0.0000 0.0000 i 0.0465 --- 0.2556 0.2357 0.2358 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7443 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2556 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9756 0.0000 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7399 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2357 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9756 0.0000 0.0000 0.0144 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7398 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2358 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. O t 1.9857 0.0000 0.0000 0.0000 0.0000 1.9401 0.0000 0.0000 0.0000 c 1.2563 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.7293 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 0.0255 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 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0335 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0243 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. 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. 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 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 0.9482 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7360 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2122 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9424 0.9392 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7077 0.7212 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2347 0.2179 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.9571 0.9600 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7205 0.7229 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2366 0.2371 0.0000 0.0000 0.0000 6. C t 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0240 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 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. 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 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0184 0.9849 0.9957 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7472 0.7558 0.7529 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2377 0.2399 0.2429 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9849 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7472 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2377 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9957 0.0000 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7558 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2399 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9958 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7529 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2429 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 0.0188 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 0.0186 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 0.0241 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 0.0277 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 0.0238 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. 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 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 Atom 28 29 30 31 32 33 34 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9875 0.9747 0.9757 c 0.0000 0.0000 0.0000 0.0000 0.7520 0.7443 0.7443 i 0.0000 0.0000 0.0000 0.0000 0.2355 0.2304 0.2314 2. C t 1.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0448 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 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C t 0.0274 0.9841 0.9753 0.9753 0.0000 0.0000 0.0000 c --- 0.7538 0.7410 0.7422 0.0000 0.0000 0.0000 i --- 0.2303 0.2343 0.2331 0.0000 0.0000 0.0000 29. H t 0.9841 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7538 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2303 --- 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.9753 0.0000 0.0102 0.0000 0.0000 0.0000 0.0000 c 0.7410 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.2343 0.0000 --- 0.0000 0.0000 0.0000 0.0000 31. H t 0.9753 0.0000 0.0000 0.0101 0.0000 0.0000 0.0000 c 0.7422 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.2331 0.0000 0.0000 --- 0.0000 0.0000 0.0000 32. H t 0.0000 0.0000 0.0000 0.0000 0.0079 0.0000 0.0000 c 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 33. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.0000 c 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 34. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 c 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 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9467 3.2049 0.7418 7.9488 2. C 3.8856 3.7437 0.1419 7.9306 3. C 3.8410 3.5434 0.2976 7.8539 4. C 3.9516 3.4519 0.4997 7.9616 5. C 3.9206 3.4193 0.5012 7.8958 6. C 3.8442 3.7008 0.1434 7.8416 7. C 3.9384 3.5936 0.3448 7.9407 8. C 3.9126 3.5338 0.3789 7.8993 9. C 3.9076 3.4649 0.4427 7.9224 10. C 3.9881 3.1207 0.8674 8.0000 11. C 3.9039 3.1223 0.7816 8.0000 12. H 0.9999 0.7443 0.2556 1.9998 13. H 0.9756 0.7399 0.2357 1.9800 14. H 0.9756 0.7398 0.2358 1.9799 15. O 1.9857 1.2563 0.7293 7.8516 16. H 0.9501 0.7332 0.2168 1.9511 17. H 0.9290 0.6950 0.2340 1.9251 18. H 0.9510 0.7307 0.2203 1.9508 19. C 3.9608 3.2163 0.7445 7.9585 20. H 0.9849 0.7472 0.2377 1.9900 21. H 0.9957 0.7558 0.2399 1.9958 22. H 0.9958 0.7529 0.2429 2.0000 23. H 0.9571 0.7205 0.2366 1.9518 24. H 0.9600 0.7229 0.2371 1.9573 25. H 0.9424 0.7077 0.2347 1.9330 26. H 0.9392 0.7212 0.2179 1.9338 27. H 0.9482 0.7360 0.2122 1.9440 28. C 3.9496 3.2070 0.7425 7.9539 29. H 0.9841 0.7538 0.2303 1.9873 30. H 0.9753 0.7410 0.2343 1.9709 31. H 0.9753 0.7422 0.2331 1.9709 32. H 0.9875 0.7520 0.2355 1.9908 33. H 0.9747 0.7443 0.2304 1.9708 34. H 0.9757 0.7443 0.2314 1.9720 $NRTSTR STR ! Wgt=16.89%; rhoNL=2.10317; D(0)=0.09174 LONE 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 S 6 7 S 6 9 S 6 19 D 7 8 S 7 18 S 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=5.58%; rhoNL=2.72664; D(0)=0.10445 LONE 15 3 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 S 6 7 S 6 19 D 7 8 S 7 18 S 8 9 S 8 17 D 9 10 S 9 16 S 10 11 S 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=3.72%; rhoNL=3.18228; D(0)=0.11284 LONE 6 1 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 S 6 7 S 6 19 D 7 8 S 7 18 S 8 9 S 8 17 D 9 10 S 9 16 S 10 11 S 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=2.68%; rhoNL=1.16158; D(0)=0.06819 LONE 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=2.20%; rhoNL=2.92234; D(0)=0.10814 LONE 2 1 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 S 2 3 S 2 28 D 3 4 S 3 27 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=2.20%; rhoNL=3.93723; D(0)=0.12551 LONE 9 1 15 1 17 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 T 8 9 S 10 11 T 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=2.18%; rhoNL=3.02311; D(0)=0.10998 LONE 7 1 15 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 18 T 8 9 S 8 17 S 9 16 S 10 11 T 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.74%; rhoNL=3.91516; D(0)=0.12516 LONE 9 1 15 1 16 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 T 8 9 S 10 11 T 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.73%; rhoNL=3.02398; D(0)=0.11000 LONE 15 2 25 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 D 4 5 S 4 26 S 5 6 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.63%; rhoNL=2.08123; D(0)=0.09126 LONE 11 1 15 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 T 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.46%; rhoNL=3.02178; D(0)=0.10996 LONE 15 2 23 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 D 4 5 S 4 26 S 5 6 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.46%; rhoNL=3.04025; D(0)=0.11030 LONE 15 2 24 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 D 4 5 S 4 25 S 5 6 S 5 23 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.44%; rhoNL=3.04439; D(0)=0.11037 LONE 11 1 13 1 15 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.44%; rhoNL=3.04440; D(0)=0.11037 LONE 11 1 14 1 15 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.38%; rhoNL=2.85712; D(0)=0.10692 LONE 5 1 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 23 S 5 24 T 6 7 S 6 19 S 7 8 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.31%; rhoNL=3.04324; D(0)=0.11035 LONE 1 1 15 2 END BOND S 1 32 S 1 33 S 1 34 T 2 3 S 2 28 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.26%; rhoNL=2.78065; D(0)=0.10548 LONE 2 1 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 S 2 3 S 2 28 D 3 4 S 3 27 S 4 5 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.26%; rhoNL=2.74865; D(0)=0.10487 LONE 3 1 15 2 END BOND D 1 2 S 1 32 S 1 34 S 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.25%; rhoNL=2.74696; D(0)=0.10484 LONE 3 1 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 S 2 3 D 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 END END STR ! Wgt=1.25%; rhoNL=2.74577; D(0)=0.10482 LONE 3 1 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 S 2 3 D 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 31 END END STR ! Wgt=1.25%; rhoNL=3.02326; D(0)=0.10999 LONE 15 2 27 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 D 3 4 S 4 5 S 4 25 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.23%; rhoNL=2.85759; D(0)=0.10693 LONE 15 2 28 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 T 2 3 S 3 4 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.23%; rhoNL=2.74910; D(0)=0.10488 LONE 3 1 15 2 END BOND D 1 2 S 1 32 S 1 33 S 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.22%; rhoNL=3.03015; D(0)=0.11011 LONE 15 2 26 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 D 3 4 S 4 5 S 4 25 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.21%; rhoNL=3.02374; D(0)=0.11000 LONE 15 2 26 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 D 4 5 S 4 25 S 5 6 S 5 23 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.16%; rhoNL=3.02593; D(0)=0.11004 LONE 4 1 15 2 END BOND S 1 32 S 1 33 S 1 34 T 2 3 S 2 28 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.15%; rhoNL=3.84199; D(0)=0.12398 LONE 2 1 11 1 15 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 S 2 3 S 2 28 D 3 4 S 3 27 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 T 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.13%; rhoNL=3.01293; D(0)=0.10980 LONE 15 2 18 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 D 7 8 D 8 9 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.12%; rhoNL=4.64751; D(0)=0.13636 LONE 8 1 15 3 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 T 6 7 S 7 18 S 8 9 S 8 17 D 9 10 S 9 16 S 10 11 S 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.06%; rhoNL=3.02046; D(0)=0.10994 LONE 15 2 33 1 END BOND D 1 2 S 1 32 S 1 34 S 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.03%; rhoNL=3.02165; D(0)=0.10996 LONE 15 2 34 1 END BOND D 1 2 S 1 32 S 1 33 S 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.02%; rhoNL=3.02190; D(0)=0.10996 LONE 15 2 30 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 S 2 3 D 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 31 END END STR ! Wgt=1.01%; rhoNL=3.10120; D(0)=0.11139 LONE 15 2 20 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 23 S 5 24 D 6 7 D 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.01%; rhoNL=3.02200; D(0)=0.10996 LONE 15 2 31 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 S 2 3 D 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 END END STR ! Wgt=1.01%; rhoNL=2.45972; D(0)=0.09921 LONE 15 3 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 15 S 11 12 S 11 13 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.00%; rhoNL=2.45983; D(0)=0.09921 LONE 15 3 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 15 S 11 12 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END $END NBO analysis completed in 225.41 CPU seconds (227 wall seconds) Maximum scratch memory used by NBO was 66312525 words (505.92 MB) Maximum scratch memory used by G16NBO was 104189 words (0.79 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513795/Gau-12536.EUF" Read unf file /scratch/webmo-13362/513795/Gau-12536.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title c-t pseudoionone C13H20O NAtoms= 34 NBasis= 250 NBsUse= 250 ICharg= 0 Multip= 1 NE= 106 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= 34 LenBuf= 4000 NRI=1 N= 34 Recovered energy= -582.620569023 dipole= 0.511422905641 1.216869592508 0.244948171721 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\23-Aug-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\c-t pseudoionone C13H20O\\0,1\C\C,1,1.510834367\C,2,1.342269978,1, 120.6396339\C,3,1.504715636,2,128.7092496,1,-179.6931346,0\C,4,1.55467 1113,3,111.9630175,2,116.0784181,0\C,5,1.512302137,4,112.9129495,3,179 .6622346,0\C,6,1.355311983,5,124.0071249,4,-95.38717774,0\C,7,1.444161 666,6,126.4070211,5,-1.09491688,0\C,8,1.352216989,7,124.6370576,6,178. 6649803,0\C,9,1.480654325,8,121.2633793,7,179.9789045,0\C,10,1.5207065 6,9,116.4321975,8,-179.8050983,0\H,11,1.091591313,10,109.8024075,9,179 .9907746,0\H,11,1.097689664,10,110.5192403,9,-59.06758285,0\H,11,1.097 684021,10,110.5200092,9,59.0482193,0\O,10,1.225415722,9,122.3400162,8, 0.19044146,0\H,9,1.089180749,8,120.6932542,7,-0.06516742,0\H,8,1.08815 8528,7,119.2305363,6,-1.14845709,0\H,7,1.090460405,6,117.8059942,5,178 .6151304,0\C,6,1.506809243,5,115.6685477,4,83.36865811,0\H,19,1.094138 104,6,112.1228558,5,-176.1279851,0\H,19,1.098573869,6,111.2892802,5,-5 4.95520346,0\H,19,1.099150597,6,110.6656132,5,62.95807126,0\H,5,1.0978 87866,4,108.3008375,3,-59.23837294,0\H,5,1.094796568,4,108.6514302,3,5 5.9279457,0\H,4,1.099148668,3,109.424059,2,-124.3757832,0\H,4,1.094797 246,3,111.4717964,2,-7.03575174,0\H,3,1.091836394,2,117.1662648,1,-0.4 9953634,0\C,2,1.509545798,1,114.3030801,3,179.7256433,0\H,28,1.0924741 64,2,113.5081431,1,179.4604844,0\H,28,1.098942764,2,110.6329471,1,-59. 28382294,0\H,28,1.098945234,2,110.5608752,1,58.19672409,0\H,1,1.094419 982,2,111.9517097,3,0.25258588,0\H,1,1.099269441,2,111.1095569,3,121.1 813755,0\H,1,1.099226881,2,111.1005528,3,-120.6147001,0\\Version=ES64L -G16RevC.01\State=1-A\HF=-582.620569\RMSD=4.774e-09\Dipole=-1.0362233, -0.306699,0.796556\Quadrupole=-1.4657509,-2.2979091,3.76366,0.4297879, 6.8736608,0.6496568\PG=C01 [X(C13H20O1)]\\@ The archive entry for this job was punched. WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 48 minutes 1.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 19.6 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 17:04:18 2020.