Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513794/Gau-26527.inp" -scrdir="/scratch/webmo-13362/513794/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26528. 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; ------------------------ t-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 1.51085 B2 1.34225 B3 1.50508 B4 1.55372 B5 1.51213 B6 1.35538 B7 1.44434 B8 1.35212 B9 1.48076 B10 1.52066 B11 1.09159 B12 1.09769 B13 1.09769 B14 1.22538 B15 1.08918 B16 1.08787 B17 1.09061 B18 1.507 B19 1.09126 B20 1.09795 B21 1.09843 B22 1.0995 B23 1.09684 B24 1.09969 B25 1.09419 B26 1.09202 B27 1.5095 B28 1.09243 B29 1.09892 B30 1.09888 B31 1.09452 B32 1.09922 B33 1.0992 A1 120.64406 A2 128.72774 A3 111.87949 A4 113.8717 A5 119.86908 A6 127.04972 A7 124.47322 A8 121.25856 A9 116.43646 A10 109.80229 A11 110.51893 A12 110.51909 A13 122.33382 A14 120.71023 A15 119.46648 A16 117.44007 A17 115.84111 A18 113.40303 A19 110.96927 A20 110.18363 A21 108.06054 A22 108.64348 A23 109.34608 A24 111.27413 A25 117.11689 A26 114.30611 A27 113.51349 A28 110.63111 A29 110.55062 A30 111.96355 A31 111.10736 A32 111.10788 D1 -179.59033 D2 115.65075 D3 175.65371 D4 -109.43034 D5 179.11021 D6 -179.65438 D7 -179.99277 D8 179.90789 D9 179.99804 D10 -59.05955 D11 59.0538 D12 -0.07944 D13 0.02305 D14 0.27013 D15 -0.86875 D16 70.25461 D17 176.33376 D18 -62.39866 D19 55.19156 D20 -62.2507 D21 53.14777 D22 -124.79348 D23 -7.51711 D24 -0.51969 D25 179.76675 D26 179.40718 D27 -59.31868 D28 58.16311 D29 0.17731 D30 121.09602 D31 -120.70509 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 1.510846 3 6 0 1.154805 0.000000 2.194995 4 6 0 1.366464 -0.008395 3.685094 5 6 0 2.070553 -1.308513 4.162581 6 6 0 2.399258 -1.319754 5.638511 7 6 0 3.689330 -1.226112 6.043473 8 6 0 4.175062 -1.203766 7.403499 9 6 0 5.478268 -1.101748 7.749156 10 6 0 5.897572 -1.085751 9.169217 11 6 0 7.390655 -0.969366 9.432985 12 1 0 7.577157 -0.967719 10.508522 13 1 0 7.929752 -1.805055 8.968312 14 1 0 7.788907 -0.047361 8.990019 15 8 0 5.093627 -1.161836 10.090863 16 1 0 6.252037 -1.028468 6.986117 17 1 0 3.466288 -1.270866 8.226050 18 1 0 4.455296 -1.159315 5.269999 19 6 0 1.222083 -1.431055 6.572811 20 1 0 1.507793 -1.499414 7.623781 21 1 0 0.552610 -0.567415 6.465956 22 1 0 0.624721 -2.319100 6.325671 23 1 0 1.415653 -2.158552 3.922930 24 1 0 2.989317 -1.444287 3.579060 25 1 0 2.000772 0.844285 3.967758 26 1 0 0.420999 0.118255 4.221100 27 1 0 2.078446 -0.008816 1.612490 28 6 0 -1.375681 0.005600 2.132172 29 1 0 -1.360633 -0.004825 3.224446 30 1 0 -1.940963 0.892391 1.813289 31 1 0 -1.954199 -0.866199 1.796287 32 1 0 1.015073 -0.003141 -0.409367 33 1 0 -0.529629 -0.878113 -0.395848 34 1 0 -0.523615 0.881689 -0.395850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510846 0.000000 3 C 2.480238 1.342250 0.000000 4 C 3.930294 2.568004 1.505079 0.000000 5 C 4.829749 3.609861 2.534205 1.553719 0.000000 6 C 6.268253 4.953363 3.892071 2.569468 1.512132 7 C 7.185963 5.971533 4.768432 3.527108 2.482938 8 C 8.584404 7.321444 6.139993 4.810787 3.865680 9 C 9.553779 8.375069 7.124246 5.883788 4.951646 10 C 10.956037 9.726811 8.503673 7.194946 6.305719 11 C 12.022589 10.877579 9.602811 8.381682 7.496377 12 H 12.991490 11.802879 10.549778 9.276432 8.408912 13 H 12.106602 11.034174 9.748638 8.614937 7.594196 14 H 11.894947 10.798488 9.496626 8.330158 7.589087 15 O 11.363116 10.045476 8.899939 7.500404 6.656202 16 H 9.431412 8.374025 7.070669 5.983822 5.053275 17 H 9.016549 7.663173 6.582680 5.159785 4.296659 18 H 6.997611 5.943476 4.657564 3.657517 2.633560 19 C 6.836903 5.400453 4.606269 3.222377 2.558149 20 H 7.914779 6.472222 5.643098 4.213831 3.511844 21 H 6.514287 5.018013 4.350369 2.950942 2.856381 22 H 6.766285 5.380617 4.766728 3.586390 2.791178 23 H 4.696041 3.532926 2.777255 2.163830 1.099496 24 H 4.881767 3.911456 2.714228 2.169489 1.096840 25 H 4.523163 3.279073 2.138028 1.099686 2.162722 26 H 4.243691 2.745305 2.158137 1.094188 2.181770 27 H 2.630615 2.080948 1.092017 2.191485 2.862209 28 C 2.537457 1.509495 2.531272 3.151368 4.210224 29 H 3.499771 2.188098 2.717945 2.765731 3.788501 30 H 2.802091 2.157584 3.244355 3.905655 5.143482 31 H 2.792103 2.156541 3.251950 3.915382 4.689735 32 H 1.094515 2.172004 2.608110 4.109515 4.870395 33 H 1.099220 2.164964 3.212611 4.583193 5.265497 34 H 1.099202 2.164957 3.210444 4.584621 5.683836 6 7 8 9 10 6 C 0.000000 7 C 1.355377 0.000000 8 C 2.506415 1.444335 0.000000 9 C 3.739339 2.474898 1.352122 0.000000 10 C 4.975825 3.829662 2.469560 1.480758 0.000000 11 C 6.279717 5.025387 3.809698 2.551476 1.520664 12 H 7.116992 5.926097 4.612064 3.469495 2.151436 13 H 6.473751 5.183728 4.111920 2.826792 2.165067 14 H 6.473014 5.184412 4.112687 2.826752 2.165067 15 O 5.206535 4.284571 2.840325 2.373847 1.225376 16 H 4.092040 2.737719 2.125738 1.089181 2.212431 17 H 2.799340 2.194401 1.087867 2.074630 2.614377 18 H 2.094954 1.090609 2.152284 2.682537 4.158061 19 C 1.506999 2.531700 3.076002 4.428018 5.359175 20 H 2.183640 2.707613 2.692630 3.992309 4.672220 21 H 2.158886 3.232860 3.795535 5.118029 6.012063 22 H 2.149387 3.265898 3.874353 5.202421 6.116360 23 H 2.148087 3.245883 4.543161 5.679937 6.982981 24 H 2.145930 2.571177 4.011256 4.868461 6.311604 25 H 2.762838 3.383247 4.552622 5.493541 6.779769 26 H 2.826735 3.976223 5.095919 6.285822 7.478392 27 H 4.246213 4.869329 6.273714 7.100138 8.535200 28 C 5.319882 6.516880 7.749852 8.930473 10.178961 29 H 4.657631 5.911056 7.038882 8.273259 9.444059 30 H 6.193822 7.354094 8.546934 9.708558 10.930020 31 H 5.824173 7.072308 8.314001 9.525424 10.773050 32 H 6.342418 7.091294 8.512808 9.364216 10.805559 33 H 6.722121 7.706203 9.114273 10.123533 11.525731 34 H 7.057128 7.978509 9.341120 10.310080 11.687299 11 12 13 14 15 11 C 0.000000 12 H 1.091589 0.000000 13 H 1.097689 1.788211 0.000000 14 H 1.097687 1.788225 1.763462 0.000000 15 O 2.397120 2.525874 3.117283 3.117442 0.000000 16 H 2.699464 3.763904 2.710519 2.709275 3.316496 17 H 4.116825 4.711774 4.556184 4.556934 2.477427 18 H 5.097339 6.101217 5.115305 5.117417 4.862942 19 C 6.815060 7.489424 7.132400 7.133070 5.238132 20 H 6.177559 6.741039 6.568313 6.589951 4.365622 21 H 7.464830 8.114606 7.887696 7.681494 5.840729 22 H 7.566707 8.225500 7.785324 7.974028 5.957102 23 H 8.214348 9.096826 8.247080 8.411355 7.250127 24 H 7.339330 8.324232 7.319979 7.366543 6.849196 25 H 7.887260 8.784135 8.196179 7.714963 7.147216 26 H 8.770563 9.587576 9.089363 8.778160 7.610927 27 H 9.502756 10.502129 9.569346 9.329459 9.072132 28 C 11.449938 12.298939 11.687702 11.446509 10.322578 29 H 10.773177 11.570178 11.069963 10.814700 9.494411 30 H 12.190365 13.025425 12.486055 12.126787 11.055475 31 H 12.068807 12.913562 12.247934 12.138715 10.888492 32 H 11.766628 12.774649 11.789850 11.585994 11.323957 33 H 12.623199 13.587983 12.653372 12.569116 11.902630 34 H 12.754139 13.709418 12.898276 12.572021 12.070648 16 17 18 19 20 16 H 0.000000 17 H 3.058854 0.000000 18 H 2.488063 3.119105 0.000000 19 C 5.062937 2.792010 3.496402 0.000000 20 H 4.810016 2.061714 3.787312 1.091257 0.000000 21 H 5.741655 3.475960 4.124514 1.097947 1.766793 22 H 5.811076 3.575576 4.139185 1.098428 1.771099 23 H 5.835307 4.848705 3.471671 2.754739 3.760220 24 H 4.735640 4.674623 2.256010 3.476468 4.307867 25 H 5.539941 4.975405 3.425629 3.545396 4.370636 26 H 6.554487 5.219490 4.359808 2.927907 3.921252 27 H 6.880001 6.874450 4.511146 5.230765 6.219578 28 C 9.100119 7.887293 6.723339 5.341501 6.382575 29 H 8.552822 7.065273 6.272334 4.462746 5.460386 30 H 9.877909 8.662653 7.554500 6.168979 7.167738 31 H 9.710972 8.419460 7.296179 5.763940 6.807793 32 H 9.119774 9.065650 6.739961 7.129698 8.186151 33 H 10.025317 9.510979 7.551845 7.206694 8.297683 34 H 10.200568 9.741149 7.813904 7.547084 8.608761 21 22 23 24 25 21 H 0.000000 22 H 1.758773 0.000000 23 H 3.121465 2.534663 0.000000 24 H 3.878223 3.728336 1.762055 0.000000 25 H 3.214198 4.178550 3.059641 2.523067 0.000000 26 H 2.350924 3.226674 2.502417 3.074087 1.756982 27 H 5.118236 5.446541 3.224716 2.599550 2.506212 28 C 4.777902 5.195313 3.960040 4.821708 3.933599 29 H 3.805837 4.349149 3.582483 4.595636 3.545779 30 H 5.476884 6.103933 5.002570 5.734603 4.492363 31 H 5.308406 5.410829 4.189116 5.286853 4.825229 32 H 6.913924 7.132796 4.855415 4.677830 4.566065 33 H 6.953569 6.970493 4.906677 5.338859 5.330162 34 H 7.095249 7.532767 5.626339 5.792302 5.041329 26 27 28 29 30 26 H 0.000000 27 H 3.093238 0.000000 28 C 2.757602 3.493031 0.000000 29 H 2.045160 3.798116 1.092428 0.000000 30 H 3.460593 4.124092 1.098921 1.770069 0.000000 31 H 3.534181 4.126877 1.098879 1.770289 1.758722 32 H 4.669999 2.284447 3.489298 4.341495 3.805302 33 H 4.817951 3.404577 2.808494 3.815721 3.163358 34 H 4.774029 3.405458 2.807925 3.820086 2.624745 31 32 33 34 31 H 0.000000 32 H 3.798204 0.000000 33 H 2.614383 1.775348 0.000000 34 H 3.147562 1.775011 1.759813 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 -5.908365 -1.238936 0.103759 2 6 0 -4.734957 -0.334231 -0.191671 3 6 0 -3.486964 -0.826015 -0.239596 4 6 0 -2.197412 -0.097454 -0.507024 5 6 0 -1.249055 -0.128319 0.723305 6 6 0 0.102437 0.500899 0.470132 7 6 0 1.207416 -0.280425 0.395285 8 6 0 2.562706 0.150796 0.143606 9 6 0 3.628871 -0.677793 0.073142 10 6 0 4.990250 -0.157630 -0.189006 11 6 0 6.109095 -1.186049 -0.243391 12 1 0 7.059978 -0.687891 -0.441446 13 1 0 6.173112 -1.735463 0.704748 14 1 0 5.912519 -1.927300 -1.028771 15 8 0 5.215370 1.035454 -0.354592 16 1 0 3.508511 -1.751844 0.208213 17 1 0 2.768953 1.208641 -0.004313 18 1 0 1.074811 -1.353473 0.538156 19 6 0 0.109574 1.999216 0.308762 20 1 0 1.110513 2.417757 0.191343 21 1 0 -0.482253 2.303164 -0.564647 22 1 0 -0.357059 2.476574 1.181073 23 1 0 -1.749688 0.391631 1.552709 24 1 0 -1.117407 -1.170620 1.038481 25 1 0 -1.676437 -0.576047 -1.348952 26 1 0 -2.381546 0.938872 -0.805972 27 1 0 -3.365228 -1.894251 -0.048405 28 6 0 -5.106721 1.110696 -0.420915 29 1 0 -4.247934 1.754878 -0.623184 30 1 0 -5.801066 1.202201 -1.267756 31 1 0 -5.632341 1.517293 0.454264 32 1 0 -5.596033 -2.275885 0.262343 33 1 0 -6.449533 -0.905278 1.000472 34 1 0 -6.636078 -1.225132 -0.719945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2723402 0.1647848 0.1570388 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 794.3946791301 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= 1.70D-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) = -582.620539399 A.U. after 15 cycles NFock= 15 Conv=0.43D-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 -- -19.11877 -10.26165 -10.21076 -10.20132 -10.19375 Alpha occ. eigenvalues -- -10.19310 -10.19149 -10.19052 -10.18961 -10.18453 Alpha occ. eigenvalues -- -10.18294 -10.18065 -10.18002 -10.17910 -1.01690 Alpha occ. eigenvalues -- -0.83531 -0.81280 -0.78723 -0.75270 -0.73326 Alpha occ. eigenvalues -- -0.69546 -0.69306 -0.67888 -0.62503 -0.59150 Alpha occ. eigenvalues -- -0.53593 -0.52339 -0.51080 -0.47959 -0.46614 Alpha occ. eigenvalues -- -0.46377 -0.44312 -0.43804 -0.43268 -0.42992 Alpha occ. eigenvalues -- -0.42070 -0.41509 -0.40282 -0.38602 -0.38296 Alpha occ. eigenvalues -- -0.38072 -0.37579 -0.37411 -0.37021 -0.36204 Alpha occ. eigenvalues -- -0.35230 -0.34674 -0.33674 -0.32393 -0.30917 Alpha occ. eigenvalues -- -0.23698 -0.23491 -0.22174 Alpha virt. eigenvalues -- -0.06012 0.02523 0.03595 0.08140 0.09307 Alpha virt. eigenvalues -- 0.09886 0.10432 0.11246 0.12287 0.12895 Alpha virt. eigenvalues -- 0.13922 0.14393 0.15748 0.15974 0.16385 Alpha virt. eigenvalues -- 0.16887 0.17262 0.17636 0.18318 0.18747 Alpha virt. eigenvalues -- 0.19100 0.20430 0.21971 0.22746 0.23709 Alpha virt. eigenvalues -- 0.23785 0.25111 0.25319 0.26499 0.28403 Alpha virt. eigenvalues -- 0.32314 0.33553 0.33946 0.37231 0.40931 Alpha virt. eigenvalues -- 0.45068 0.46040 0.48966 0.49811 0.50901 Alpha virt. eigenvalues -- 0.51543 0.52533 0.53495 0.54747 0.55310 Alpha virt. eigenvalues -- 0.55770 0.56640 0.57893 0.58606 0.59581 Alpha virt. eigenvalues -- 0.59876 0.61117 0.62907 0.63506 0.64641 Alpha virt. eigenvalues -- 0.65925 0.66513 0.68844 0.69283 0.70161 Alpha virt. eigenvalues -- 0.71304 0.72768 0.73149 0.74054 0.74456 Alpha virt. eigenvalues -- 0.74871 0.77547 0.78412 0.80353 0.82384 Alpha virt. eigenvalues -- 0.82826 0.83334 0.83921 0.84244 0.86475 Alpha virt. eigenvalues -- 0.87285 0.87874 0.88913 0.89329 0.89535 Alpha virt. eigenvalues -- 0.90081 0.90569 0.91500 0.92128 0.92756 Alpha virt. eigenvalues -- 0.94444 0.94860 0.95141 0.95879 0.96931 Alpha virt. eigenvalues -- 0.97896 0.99172 1.01435 1.03348 1.03958 Alpha virt. eigenvalues -- 1.04987 1.07828 1.12605 1.16556 1.17431 Alpha virt. eigenvalues -- 1.17566 1.21953 1.23422 1.27998 1.29480 Alpha virt. eigenvalues -- 1.31760 1.35195 1.36070 1.37320 1.40427 Alpha virt. eigenvalues -- 1.41329 1.42615 1.43497 1.44777 1.46825 Alpha virt. eigenvalues -- 1.48042 1.50125 1.54062 1.61462 1.62440 Alpha virt. eigenvalues -- 1.67095 1.69842 1.71476 1.74709 1.79881 Alpha virt. eigenvalues -- 1.80973 1.81187 1.82321 1.84334 1.84495 Alpha virt. eigenvalues -- 1.85363 1.86760 1.90020 1.90222 1.92138 Alpha virt. eigenvalues -- 1.92849 1.93237 1.94574 1.97371 1.98964 Alpha virt. eigenvalues -- 2.01675 2.02346 2.04500 2.05222 2.06757 Alpha virt. eigenvalues -- 2.07674 2.11064 2.13421 2.15811 2.17458 Alpha virt. eigenvalues -- 2.19569 2.22127 2.22798 2.27307 2.27610 Alpha virt. eigenvalues -- 2.29024 2.30619 2.34616 2.36157 2.37060 Alpha virt. eigenvalues -- 2.38754 2.40070 2.41003 2.42221 2.44207 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0.00670 59 4XZ 0.01118 60 4YZ 0.00686 61 5 C 1S 1.99218 62 2S 0.68058 63 2PX 0.69639 64 2PY 0.71749 65 2PZ 0.69269 66 3S 0.62105 67 3PX 0.27280 68 3PY 0.33066 69 3PZ 0.30213 70 4XX -0.00236 71 4YY 0.00597 72 4ZZ -0.00108 73 4XY 0.00636 74 4XZ 0.01005 75 4YZ 0.00732 76 6 C 1S 1.99206 77 2S 0.71796 78 2PX 0.75395 79 2PY 0.73236 80 2PZ 0.53688 81 3S 0.47645 82 3PX 0.16542 83 3PY 0.08645 84 3PZ 0.35075 85 4XX 0.00149 86 4YY 0.00129 87 4ZZ -0.02297 88 4XY 0.01293 89 4XZ 0.00674 90 4YZ 0.00552 91 7 C 1S 1.99185 92 2S 0.70714 93 2PX 0.74824 94 2PY 0.73760 95 2PZ 0.59307 96 3S 0.51578 97 3PX 0.22478 98 3PY 0.20778 99 3PZ 0.45016 100 4XX 0.00337 101 4YY 0.01129 102 4ZZ -0.02354 103 4XY 0.00955 104 4XZ 0.00615 105 4YZ 0.00227 106 8 C 1S 1.99191 107 2S 0.71988 108 2PX 0.76247 109 2PY 0.77014 110 2PZ 0.52175 111 3S 0.51588 112 3PX 0.20544 113 3PY 0.21691 114 3PZ 0.36312 115 4XX 0.00247 116 4YY 0.01078 117 4ZZ -0.02356 118 4XY 0.00990 119 4XZ 0.00762 120 4YZ 0.00256 121 9 C 1S 1.99187 122 2S 0.70572 123 2PX 0.74538 124 2PY 0.73920 125 2PZ 0.59391 126 3S 0.55736 127 3PX 0.19753 128 3PY 0.21161 129 3PZ 0.45951 130 4XX 0.00265 131 4YY 0.01253 132 4ZZ -0.02306 133 4XY 0.00912 134 4XZ 0.00378 135 4YZ 0.00229 136 10 C 1S 1.99214 137 2S 0.73043 138 2PX 0.74022 139 2PY 0.73363 140 2PZ 0.47937 141 3S 0.39748 142 3PX 0.14241 143 3PY 0.02310 144 3PZ 0.28568 145 4XX -0.00266 146 4YY 0.01173 147 4ZZ -0.02548 148 4XY 0.03751 149 4XZ 0.00613 150 4YZ 0.01594 151 11 C 1S 1.99191 152 2S 0.67956 153 2PX 0.71434 154 2PY 0.71914 155 2PZ 0.71096 156 3S 0.65039 157 3PX 0.33656 158 3PY 0.34791 159 3PZ 0.35927 160 4XX 0.00235 161 4YY -0.00103 162 4ZZ 0.00528 163 4XY 0.00884 164 4XZ 0.00191 165 4YZ 0.00997 166 12 H 1S 0.52206 167 2S 0.30271 168 13 H 1S 0.52039 169 2S 0.31448 170 14 H 1S 0.52041 171 2S 0.31460 172 15 O 1S 1.99246 173 2S 0.90716 174 2PX 1.12148 175 2PY 0.92923 176 2PZ 0.81496 177 3S 1.04589 178 3PX 0.67463 179 3PY 0.44939 180 3PZ 0.54149 181 4XX -0.01441 182 4YY -0.00062 183 4ZZ -0.00871 184 4XY 0.00709 185 4XZ 0.00055 186 4YZ 0.00968 187 16 H 1S 0.53187 188 2S 0.34702 189 17 H 1S 0.52803 190 2S 0.30812 191 18 H 1S 0.53372 192 2S 0.34620 193 19 C 1S 1.99190 194 2S 0.67561 195 2PX 0.72871 196 2PY 0.69776 197 2PZ 0.71580 198 3S 0.64749 199 3PX 0.37331 200 3PY 0.30486 201 3PZ 0.36118 202 4XX 0.00532 203 4YY -0.00153 204 4ZZ 0.00393 205 4XY 0.00687 206 4XZ 0.00715 207 4YZ 0.00680 208 20 H 1S 0.52775 209 2S 0.30056 210 21 H 1S 0.52277 211 2S 0.31011 212 22 H 1S 0.52264 213 2S 0.31590 214 23 H 1S 0.52766 215 2S 0.32540 216 24 H 1S 0.53140 217 2S 0.32419 218 25 H 1S 0.52760 219 2S 0.32421 220 26 H 1S 0.53365 221 2S 0.32368 222 27 H 1S 0.53410 223 2S 0.35400 224 28 C 1S 1.99189 225 2S 0.67619 226 2PX 0.71990 227 2PY 0.70312 228 2PZ 0.71314 229 3S 0.64521 230 3PX 0.36732 231 3PY 0.31046 232 3PZ 0.35805 233 4XX 0.00208 234 4YY -0.00093 235 4ZZ 0.00328 236 4XY 0.00900 237 4XZ 0.00979 238 4YZ 0.00535 239 29 H 1S 0.52886 240 2S 0.31833 241 30 H 1S 0.52341 242 2S 0.32175 243 31 H 1S 0.52366 244 2S 0.32293 245 32 H 1S 0.52716 246 2S 0.32087 247 33 H 1S 0.52417 248 2S 0.32559 249 34 H 1S 0.52408 250 2S 0.32497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176899 0.363855 -0.025480 0.007010 -0.000081 0.000002 2 C 0.363855 4.589678 0.721217 -0.023427 -0.001651 0.000002 3 C -0.025480 0.721217 4.926470 0.360426 -0.042432 0.004002 4 C 0.007010 -0.023427 0.360426 5.095608 0.346367 -0.040278 5 C -0.000081 -0.001651 -0.042432 0.346367 5.151809 0.351216 6 C 0.000002 0.000002 0.004002 -0.040278 0.351216 4.700362 7 C 0.000000 -0.000001 0.000003 -0.004769 -0.017312 0.636778 8 C 0.000000 -0.000000 0.000002 -0.000126 0.006225 -0.012094 9 C -0.000000 0.000000 -0.000000 0.000005 -0.000228 0.002978 10 C 0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000247 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 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-0.032262 0.000357 0.000309 -0.000023 0.000001 31 H -0.001978 -0.031485 -0.000466 0.000694 0.000045 -0.000002 32 H 0.363326 -0.028948 -0.005101 0.000002 -0.000004 0.000000 33 H 0.363292 -0.032402 -0.001459 -0.000121 0.000015 -0.000000 34 H 0.362945 -0.032353 -0.001391 -0.000215 -0.000004 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000003 0.000002 -0.000000 0.000000 -0.000000 0.000000 4 C -0.004769 -0.000126 0.000005 -0.000000 -0.000000 -0.000000 5 C -0.017312 0.006225 -0.000228 0.000001 -0.000000 0.000000 6 C 0.636778 -0.012094 0.002978 -0.000247 -0.000000 -0.000000 7 C 4.974291 0.373810 -0.020395 0.004521 -0.000119 0.000001 8 C 0.373810 4.928202 0.542169 -0.000499 0.008906 -0.000176 9 C -0.020395 0.542169 5.317985 0.301765 -0.132488 0.005833 10 C 0.004521 -0.000499 0.301765 4.450060 0.325727 -0.018989 11 C -0.000119 0.008906 -0.132488 0.325727 5.370727 0.347761 12 H 0.000001 -0.000176 0.005833 -0.018989 0.347761 0.527296 13 H -0.000000 -0.000331 0.004129 -0.021765 0.350455 -0.021816 14 H -0.000000 -0.000328 0.004128 -0.021759 0.350391 -0.021826 15 O 0.000950 0.000268 -0.102066 0.591924 -0.085529 0.006745 16 H -0.005942 -0.055011 0.350514 -0.036450 0.000348 -0.000051 17 H -0.045740 0.354552 -0.060732 -0.006783 0.001172 -0.000014 18 H 0.355253 -0.056974 -0.005322 0.000155 0.000005 0.000000 19 C -0.053206 -0.018036 0.000829 0.000008 0.000000 -0.000000 20 H -0.010330 0.006155 0.000304 -0.000033 -0.000001 0.000000 21 H -0.000303 0.000353 -0.000005 0.000000 0.000000 -0.000000 22 H 0.001233 0.000261 -0.000006 0.000000 0.000000 -0.000000 23 H 0.001230 -0.000202 0.000004 -0.000000 0.000000 -0.000000 24 H -0.007012 0.000213 -0.000003 -0.000000 -0.000000 0.000000 25 H 0.002529 -0.000090 -0.000002 -0.000000 0.000000 -0.000000 26 H 0.000022 0.000011 -0.000000 0.000000 0.000000 -0.000000 27 H -0.000006 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 34 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000031 4 C -0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000269 5 C 0.000000 -0.000000 -0.000000 -0.000008 0.000047 -0.014285 6 C 0.000000 0.000000 -0.000022 0.000334 -0.006439 -0.043419 7 C -0.000000 -0.000000 0.000950 -0.005942 -0.045740 0.355253 8 C -0.000331 -0.000328 0.000268 -0.055011 0.354552 -0.056974 9 C 0.004129 0.004128 -0.102066 0.350514 -0.060732 -0.005322 10 C -0.021765 -0.021759 0.591924 -0.036450 -0.006783 0.000155 11 C 0.350455 0.350391 -0.085529 0.000348 0.001172 0.000005 12 H -0.021816 -0.021826 0.006745 -0.000051 -0.000014 0.000000 13 H 0.550216 -0.028080 0.001431 0.000662 -0.000033 -0.000001 14 H -0.028080 0.550415 0.001435 0.000668 -0.000033 -0.000001 15 O 0.001431 0.001435 8.031494 0.003176 0.020521 0.000003 16 H 0.000662 0.000668 0.003176 0.609361 0.005982 0.005307 17 H -0.000033 -0.000033 0.020521 0.005982 0.561220 0.004765 18 H -0.000001 -0.000001 0.000003 0.005307 0.004765 0.618459 19 C -0.000000 -0.000000 0.000010 0.000000 0.001781 0.007173 20 H 0.000000 0.000000 -0.000068 0.000005 0.006034 -0.000028 21 H -0.000000 -0.000000 -0.000000 0.000000 -0.000091 -0.000163 22 H -0.000000 -0.000000 -0.000000 0.000000 -0.000070 -0.000153 23 H -0.000000 -0.000000 0.000000 0.000000 0.000002 0.000210 24 H 0.000000 0.000000 -0.000000 0.000001 0.000005 0.008480 25 H -0.000000 -0.000000 0.000000 0.000000 0.000002 0.000207 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000008 27 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000003 28 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 -0.000000 -0.000048 -0.000006 2 C -0.000001 -0.000000 0.000003 -0.000001 0.001091 0.000194 3 C 0.000080 -0.000000 -0.000026 -0.000016 0.000756 -0.002667 4 C -0.001858 0.000078 0.002533 -0.000656 -0.042517 -0.038459 5 C -0.079564 0.004606 -0.002129 -0.002969 0.355213 0.362646 6 C 0.378417 -0.022871 -0.031517 -0.030168 -0.030944 -0.035581 7 C -0.053206 -0.010330 -0.000303 0.001233 0.001230 -0.007012 8 C -0.018036 0.006155 0.000353 0.000261 -0.000202 0.000213 9 C 0.000829 0.000304 -0.000005 -0.000006 0.000004 -0.000003 10 C 0.000008 -0.000033 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 -0.000001 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 0.000010 -0.000068 -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 0.000005 0.000000 0.000000 0.000000 0.000001 17 H 0.001781 0.006034 -0.000091 -0.000070 0.000002 0.000005 18 H 0.007173 -0.000028 -0.000163 -0.000153 0.000210 0.008480 19 C 5.198410 0.363121 0.363722 0.361075 -0.004586 0.005553 20 H 0.363121 0.535416 -0.027003 -0.026783 -0.000026 -0.000164 21 H 0.363722 -0.027003 0.559937 -0.034694 -0.000385 -0.000025 22 H 0.361075 -0.026783 -0.034694 0.565721 0.005506 -0.000021 23 H -0.004586 -0.000026 -0.000385 0.005506 0.600607 -0.034073 24 H 0.005553 -0.000164 -0.000025 -0.000021 -0.034073 0.590655 25 H -0.000300 -0.000023 0.000036 0.000083 0.006317 -0.004248 26 H 0.002552 -0.000069 0.002642 0.000190 -0.005093 0.005348 27 H 0.000002 0.000000 -0.000000 0.000001 -0.000171 0.004739 28 C -0.000004 0.000000 -0.000008 -0.000000 0.000215 0.000007 29 H -0.000003 0.000000 -0.000002 0.000006 0.000006 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 -0.000050 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 -0.000006 -0.000000 34 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 25 26 27 28 29 30 1 C -0.000186 0.000046 -0.017537 -0.088712 0.005222 -0.002218 2 C 0.000023 -0.006438 -0.031946 0.379494 -0.024290 -0.032262 3 C -0.030838 -0.035491 0.348961 -0.048569 -0.006488 0.000357 4 C 0.364423 0.362981 -0.064751 -0.021196 0.002234 0.000309 5 C -0.047210 -0.035951 -0.002306 0.000341 -0.000136 -0.000023 6 C 0.001198 -0.004397 -0.000037 -0.000007 0.000007 0.000001 7 C 0.002529 0.000022 -0.000006 -0.000000 -0.000000 0.000000 8 C -0.000090 0.000011 -0.000000 -0.000000 0.000000 0.000000 9 C -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 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 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 17 H 0.000002 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000207 0.000008 0.000003 0.000000 -0.000000 -0.000000 19 C -0.000300 0.002552 0.000002 -0.000004 -0.000003 -0.000000 20 H -0.000023 -0.000069 0.000000 0.000000 0.000000 0.000000 21 H 0.000036 0.002642 -0.000000 -0.000008 -0.000002 0.000000 22 H 0.000083 0.000190 0.000001 -0.000000 0.000006 0.000000 23 H 0.006317 -0.005093 -0.000171 0.000215 0.000006 0.000005 24 H -0.004248 0.005348 0.004739 0.000007 0.000003 0.000000 25 H 0.597871 -0.035835 -0.002443 0.000437 -0.000161 0.000044 26 H -0.035835 0.590621 0.005382 0.002980 0.008216 -0.000211 27 H -0.002443 0.005382 0.631230 0.007897 -0.000039 -0.000174 28 C 0.000437 0.002980 0.007897 5.189006 0.359986 0.364651 29 H -0.000161 0.008216 -0.000039 0.359986 0.559223 -0.028078 30 H 0.000044 -0.000211 -0.000174 0.364651 -0.028078 0.575957 31 H -0.000023 -0.000202 -0.000186 0.364058 -0.028247 -0.037047 32 H -0.000010 0.000014 0.008942 0.005194 -0.000186 -0.000042 33 H -0.000004 0.000000 0.000256 -0.001091 -0.000053 -0.000871 34 H 0.000019 -0.000000 0.000288 -0.000835 -0.000033 0.004756 31 32 33 34 1 C -0.001978 0.363326 0.363292 0.362945 2 C -0.031485 -0.028948 -0.032402 -0.032353 3 C -0.000466 -0.005101 -0.001459 -0.001391 4 C 0.000694 0.000002 -0.000121 -0.000215 5 C 0.000045 -0.000004 0.000015 -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 -0.000050 -0.000001 -0.000006 0.000001 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000019 26 H -0.000202 0.000014 0.000000 -0.000000 27 H -0.000186 0.008942 0.000256 0.000288 28 C 0.364058 0.005194 -0.001091 -0.000835 29 H -0.028247 -0.000186 -0.000053 -0.000033 30 H -0.037047 -0.000042 -0.000871 0.004756 31 H 0.577631 -0.000028 0.004749 -0.000872 32 H -0.000028 0.559884 -0.027461 -0.027554 33 H 0.004749 -0.027461 0.583631 -0.038722 34 H -0.000872 -0.027554 -0.038722 0.583021 Mulliken charges: 1 1 C -0.506351 2 C 0.189648 3 C -0.161816 4 C -0.304562 5 C -0.332240 6 C 0.182727 7 C -0.185485 8 C -0.077258 9 C -0.209398 10 C 0.432365 11 C -0.537354 12 H 0.175235 13 H 0.165133 14 H 0.164992 15 O -0.470271 16 H 0.121103 17 H 0.163856 18 H 0.120082 19 C -0.525175 20 H 0.171682 21 H 0.167124 22 H 0.161461 23 H 0.146942 24 H 0.144412 25 H 0.148183 26 H 0.142675 27 H 0.111895 28 C -0.513844 29 H 0.152812 30 H 0.154845 31 H 0.153411 32 H 0.151972 33 H 0.150248 34 H 0.150949 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053182 2 C 0.189648 3 C -0.049921 4 C -0.013704 5 C -0.040886 6 C 0.182727 7 C -0.065403 8 C 0.086598 9 C -0.088295 10 C 0.432365 11 C -0.031993 15 O -0.470271 19 C -0.024908 28 C -0.052776 Electronic spatial extent (au): = 6781.5665 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2056 Y= -1.6877 Z= 0.5137 Tot= 3.6590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.4807 YY= -84.1924 ZZ= -88.2728 XY= -14.0335 XZ= 1.4722 YZ= 0.4577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8321 YY= 4.4562 ZZ= 0.3758 XY= -14.0335 XZ= 1.4722 YZ= 0.4577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.2773 YYY= -0.3920 ZZZ= -2.2803 XYY= -1.0430 XXY= -65.1102 XXZ= 9.4332 XZZ= 5.9813 YZZ= 2.8115 YYZ= 1.8537 XYZ= 4.9612 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8299.7580 YYYY= -647.1940 ZZZZ= -205.5972 XXXY= -381.0163 XXXZ= 47.8471 YYYX= 6.4257 YYYZ= -1.2178 ZZZX= -13.6754 ZZZY= 0.5146 XXYY= -1523.7803 XXZZ= -1415.6514 YYZZ= -141.3040 XXYZ= 19.1666 YYXZ= -0.3655 ZZXY= -5.9249 N-N= 7.943946791301D+02 E-N=-2.938902029797D+03 KE= 5.768924333443D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.118773 29.026805 2 O -10.261651 15.886037 3 O -10.210762 15.883453 4 O -10.201315 15.880045 5 O -10.193747 15.882467 6 O -10.193101 15.884686 7 O -10.191488 15.885639 8 O -10.190516 15.880386 9 O -10.189613 15.881937 10 O -10.184534 15.879738 11 O -10.182944 15.882140 12 O -10.180654 15.882050 13 O -10.180017 15.880840 14 O -10.179097 15.881772 15 O -1.016897 2.628506 16 O -0.835313 1.432674 17 O -0.812804 1.460561 18 O -0.787232 1.529359 19 O -0.752696 1.460476 20 O -0.733263 1.442230 21 O -0.695457 1.419106 22 O -0.693059 1.339571 23 O -0.678877 1.493850 24 O -0.625031 1.482934 25 O -0.591495 1.498454 26 O -0.535935 1.150005 27 O -0.523386 1.246391 28 O -0.510803 1.565577 29 O -0.479585 1.093602 30 O -0.466139 1.233271 31 O -0.463769 1.183390 32 O -0.443123 1.231433 33 O -0.438044 1.170112 34 O -0.432679 0.920798 35 O -0.429919 1.039679 36 O -0.420700 1.025833 37 O -0.415092 1.341062 38 O -0.402820 1.420370 39 O -0.386019 1.015130 40 O -0.382961 1.208363 41 O -0.380720 1.405716 42 O -0.375789 1.230606 43 O -0.374113 1.300963 44 O -0.370208 1.199701 45 O -0.362040 1.328135 46 O -0.352304 1.431700 47 O -0.346741 1.267124 48 O -0.336738 1.306774 49 O -0.323932 1.392840 50 O -0.309166 1.268275 51 O -0.236984 1.250064 52 O -0.234906 2.226618 53 O -0.221738 1.306969 54 V -0.060115 1.527731 55 V 0.025234 1.404924 56 V 0.035950 1.597555 57 V 0.081399 0.960600 58 V 0.093069 1.340891 59 V 0.098862 0.936978 60 V 0.104321 0.966870 61 V 0.112461 0.961977 62 V 0.122866 1.004016 63 V 0.128951 1.031201 64 V 0.139220 0.969043 65 V 0.143928 1.048755 66 V 0.157483 1.083743 67 V 0.159738 1.060341 68 V 0.163852 0.963144 69 V 0.168871 1.038465 70 V 0.172620 0.996980 71 V 0.176359 1.085796 72 V 0.183182 0.976990 73 V 0.187472 1.169934 74 V 0.190999 1.242508 75 V 0.204296 1.251889 76 V 0.219715 1.623157 77 V 0.227462 1.543476 78 V 0.237087 1.510968 79 V 0.237846 1.612671 80 V 0.251109 1.536721 81 V 0.253195 1.573099 82 V 0.264989 1.537673 83 V 0.284029 1.796474 84 V 0.323142 1.650455 85 V 0.335533 1.493561 86 V 0.339464 1.639039 87 V 0.372312 1.870438 88 V 0.409307 1.504664 89 V 0.450681 1.506494 90 V 0.460396 2.173765 91 V 0.489657 1.946360 92 V 0.498110 1.889643 93 V 0.509010 1.823522 94 V 0.515427 1.986981 95 V 0.525331 2.079021 96 V 0.534953 1.983096 97 V 0.547474 1.877961 98 V 0.553102 1.925563 99 V 0.557696 2.089444 100 V 0.566405 2.296120 101 V 0.578930 2.067071 102 V 0.586065 1.986922 103 V 0.595812 2.060235 104 V 0.598764 2.010174 105 V 0.611169 2.386629 106 V 0.629067 2.151882 107 V 0.635063 1.870105 108 V 0.646414 2.247953 109 V 0.659253 2.171463 110 V 0.665130 1.953078 111 V 0.688438 2.179160 112 V 0.692831 2.109942 113 V 0.701607 2.922497 114 V 0.713040 2.625090 115 V 0.727679 2.419782 116 V 0.731486 2.301998 117 V 0.740538 2.177827 118 V 0.744556 2.244365 119 V 0.748707 2.202635 120 V 0.775465 2.470880 121 V 0.784116 2.251751 122 V 0.803526 2.385243 123 V 0.823842 2.610346 124 V 0.828255 2.412256 125 V 0.833343 2.546173 126 V 0.839215 2.606868 127 V 0.842437 2.631390 128 V 0.864748 2.575937 129 V 0.872854 2.529683 130 V 0.878735 2.525872 131 V 0.889133 2.526336 132 V 0.893293 2.435841 133 V 0.895349 2.554787 134 V 0.900807 2.496174 135 V 0.905691 2.587773 136 V 0.915001 2.546973 137 V 0.921283 2.563320 138 V 0.927561 2.413756 139 V 0.944436 2.614035 140 V 0.948598 2.608872 141 V 0.951408 2.568492 142 V 0.958793 2.700528 143 V 0.969310 2.630165 144 V 0.978964 2.665802 145 V 0.991720 2.635653 146 V 1.014353 2.588768 147 V 1.033484 3.353406 148 V 1.039575 2.610806 149 V 1.049866 2.592867 150 V 1.078280 2.329318 151 V 1.126048 2.338946 152 V 1.165564 2.527013 153 V 1.174309 2.484974 154 V 1.175657 2.372872 155 V 1.219528 2.317135 156 V 1.234222 2.344276 157 V 1.279984 2.530581 158 V 1.294798 2.668860 159 V 1.317598 2.500061 160 V 1.351949 2.517667 161 V 1.360700 2.488447 162 V 1.373201 2.525449 163 V 1.404268 2.558925 164 V 1.413294 2.574493 165 V 1.426153 2.616135 166 V 1.434975 2.591217 167 V 1.447774 2.560225 168 V 1.468252 2.598949 169 V 1.480422 2.667923 170 V 1.501254 2.664855 171 V 1.540619 2.650994 172 V 1.614619 2.796958 173 V 1.624404 2.813379 174 V 1.670950 2.890772 175 V 1.698421 2.879723 176 V 1.714756 2.992165 177 V 1.747093 3.087091 178 V 1.798810 3.232085 179 V 1.809735 3.117594 180 V 1.811870 2.919549 181 V 1.823212 3.182439 182 V 1.843338 3.157290 183 V 1.844953 3.104323 184 V 1.853632 3.223358 185 V 1.867603 3.130679 186 V 1.900203 3.072087 187 V 1.902220 3.188795 188 V 1.921383 3.138466 189 V 1.928494 3.230562 190 V 1.932369 3.159426 191 V 1.945745 3.291140 192 V 1.973705 3.307603 193 V 1.989636 3.261078 194 V 2.016747 3.279190 195 V 2.023460 3.326841 196 V 2.045005 3.278694 197 V 2.052218 3.377403 198 V 2.067569 3.462920 199 V 2.076744 3.366208 200 V 2.110638 3.458868 201 V 2.134209 3.520197 202 V 2.158112 3.474732 203 V 2.174580 3.569615 204 V 2.195685 3.537952 205 V 2.221272 3.585949 206 V 2.227985 3.622325 207 V 2.273073 3.676272 208 V 2.276100 3.683979 209 V 2.290243 3.723067 210 V 2.306190 3.671556 211 V 2.346163 3.774264 212 V 2.361565 3.781584 213 V 2.370598 3.815559 214 V 2.387545 3.765261 215 V 2.400703 3.862540 216 V 2.410030 3.691680 217 V 2.422214 3.752933 218 V 2.442075 3.839355 219 V 2.484197 3.950505 220 V 2.494200 4.044523 221 V 2.519205 3.975216 222 V 2.529514 3.969092 223 V 2.563767 4.032771 224 V 2.610964 4.197563 225 V 2.646264 3.888084 226 V 2.685488 4.324245 227 V 2.695371 4.264628 228 V 2.729158 4.349004 229 V 2.823418 4.458652 230 V 2.870248 4.730602 231 V 2.896454 4.778610 232 V 2.950895 4.761344 233 V 2.982066 5.032834 234 V 3.058147 4.845917 235 V 3.112347 4.950804 236 V 3.159024 4.913999 237 V 3.968919 10.257764 238 V 4.083243 10.184000 239 V 4.106658 10.203951 240 V 4.152270 10.229206 241 V 4.211859 10.690111 242 V 4.221767 10.220465 243 V 4.243520 10.281284 244 V 4.282430 10.296843 245 V 4.311676 10.278557 246 V 4.339578 10.319470 247 V 4.476142 10.457178 248 V 4.505651 10.320695 249 V 4.565219 10.252923 250 V 4.592336 10.214436 Total kinetic energy from orbitals= 5.768924333443D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513794/Gau-26528.EIn" output file "/scratch/webmo-13362/513794/Gau-26528.EOu" message file "/scratch/webmo-13362/513794/Gau-26528.EMs" fchk file "/scratch/webmo-13362/513794/Gau-26528.EFC" mat. el file "/scratch/webmo-13362/513794/Gau-26528.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513794/Gau-26528.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: t-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 -10.18062 2 C 1 s Val( 2s) 1.10439 -0.18039 3 C 1 s Ryd( 3s) 0.00020 1.27833 4 C 1 s Ryd( 4s) 0.00003 4.25285 5 C 1 px Val( 2p) 1.15456 -0.06487 6 C 1 px Ryd( 3p) 0.00129 0.58574 7 C 1 py Val( 2p) 1.19201 -0.07234 8 C 1 py Ryd( 3p) 0.00206 0.65598 9 C 1 pz Val( 2p) 1.23311 -0.08350 10 C 1 pz Ryd( 3p) 0.00019 0.63655 11 C 1 dxy Ryd( 3d) 0.00075 2.12776 12 C 1 dxz Ryd( 3d) 0.00150 2.16397 13 C 1 dyz Ryd( 3d) 0.00040 1.86063 14 C 1 dx2y2 Ryd( 3d) 0.00081 2.10820 15 C 1 dz2 Ryd( 3d) 0.00077 2.05166 16 C 2 s Cor( 1s) 2.00000 -10.19370 17 C 2 s Val( 2s) 0.89727 -0.06915 18 C 2 s Ryd( 3s) 0.00038 1.00141 19 C 2 s Ryd( 4s) 0.00007 4.32291 20 C 2 px Val( 2p) 1.07895 0.00776 21 C 2 px Ryd( 3p) 0.00259 0.84908 22 C 2 py Val( 2p) 1.03481 -0.00681 23 C 2 py Ryd( 3p) 0.00365 1.04007 24 C 2 pz Val( 2p) 0.98604 -0.08180 25 C 2 pz Ryd( 3p) 0.00236 0.70572 26 C 2 dxy Ryd( 3d) 0.00081 2.40026 27 C 2 dxz Ryd( 3d) 0.00088 1.99353 28 C 2 dyz Ryd( 3d) 0.00037 1.94708 29 C 2 dx2y2 Ryd( 3d) 0.00084 2.37255 30 C 2 dz2 Ryd( 3d) 0.00049 2.20014 31 C 3 s Cor( 1s) 2.00000 -10.17908 32 C 3 s Val( 2s) 0.95579 -0.08062 33 C 3 s Ryd( 3s) 0.00104 1.12038 34 C 3 s Ryd( 4s) 0.00006 4.23219 35 C 3 px Val( 2p) 1.05832 0.01836 36 C 3 px Ryd( 3p) 0.00222 0.77703 37 C 3 py Val( 2p) 1.16340 -0.03541 38 C 3 py Ryd( 3p) 0.00403 1.03938 39 C 3 pz Val( 2p) 1.03955 -0.08980 40 C 3 pz Ryd( 3p) 0.00274 0.68081 41 C 3 dxy Ryd( 3d) 0.00073 2.31927 42 C 3 dxz Ryd( 3d) 0.00077 2.00870 43 C 3 dyz Ryd( 3d) 0.00028 1.84981 44 C 3 dx2y2 Ryd( 3d) 0.00117 2.36729 45 C 3 dz2 Ryd( 3d) 0.00065 2.18107 46 C 4 s Cor( 1s) 1.99999 -10.19145 47 C 4 s Val( 2s) 1.03919 -0.15714 48 C 4 s Ryd( 3s) 0.00076 1.41676 49 C 4 s Ryd( 4s) 0.00003 4.35010 50 C 4 px Val( 2p) 1.07941 -0.05282 51 C 4 px Ryd( 3p) 0.00259 0.76184 52 C 4 py Val( 2p) 1.21305 -0.07750 53 C 4 py Ryd( 3p) 0.00355 0.85263 54 C 4 pz Val( 2p) 1.12748 -0.06793 55 C 4 pz Ryd( 3p) 0.00088 0.64963 56 C 4 dxy Ryd( 3d) 0.00062 2.12471 57 C 4 dxz Ryd( 3d) 0.00109 2.19010 58 C 4 dyz Ryd( 3d) 0.00079 2.00153 59 C 4 dx2y2 Ryd( 3d) 0.00091 2.15368 60 C 4 dz2 Ryd( 3d) 0.00069 2.07169 61 C 5 s Cor( 1s) 1.99999 -10.19305 62 C 5 s Val( 2s) 1.04036 -0.16179 63 C 5 s Ryd( 3s) 0.00068 1.44823 64 C 5 s Ryd( 4s) 0.00004 4.31520 65 C 5 px Val( 2p) 1.06349 -0.05363 66 C 5 px Ryd( 3p) 0.00204 0.74733 67 C 5 py Val( 2p) 1.22199 -0.08581 68 C 5 py Ryd( 3p) 0.00444 0.88472 69 C 5 pz Val( 2p) 1.13384 -0.07247 70 C 5 pz Ryd( 3p) 0.00092 0.65687 71 C 5 dxy Ryd( 3d) 0.00060 2.09661 72 C 5 dxz Ryd( 3d) 0.00096 2.17040 73 C 5 dyz Ryd( 3d) 0.00088 2.00814 74 C 5 dx2y2 Ryd( 3d) 0.00100 2.20407 75 C 5 dz2 Ryd( 3d) 0.00070 2.06334 76 C 6 s Cor( 1s) 2.00000 -10.21072 77 C 6 s Val( 2s) 0.90000 -0.08396 78 C 6 s Ryd( 3s) 0.00070 1.06690 79 C 6 s Ryd( 4s) 0.00006 4.32946 80 C 6 px Val( 2p) 1.05890 -0.00549 81 C 6 px Ryd( 3p) 0.00316 0.94007 82 C 6 py Val( 2p) 1.04670 -0.01327 83 C 6 py Ryd( 3p) 0.00345 1.03574 84 C 6 pz Val( 2p) 0.92449 -0.09531 85 C 6 pz Ryd( 3p) 0.00320 0.71926 86 C 6 dxy Ryd( 3d) 0.00086 2.40417 87 C 6 dxz Ryd( 3d) 0.00070 1.97157 88 C 6 dyz Ryd( 3d) 0.00051 1.93477 89 C 6 dx2y2 Ryd( 3d) 0.00083 2.38099 90 C 6 dz2 Ryd( 3d) 0.00049 2.22508 91 C 7 s Cor( 1s) 2.00000 -10.19050 92 C 7 s Val( 2s) 0.95611 -0.08143 93 C 7 s Ryd( 3s) 0.00082 1.22712 94 C 7 s Ryd( 4s) 0.00005 4.02334 95 C 7 px Val( 2p) 1.06589 0.00421 96 C 7 px Ryd( 3p) 0.00269 0.81435 97 C 7 py Val( 2p) 1.19141 -0.04801 98 C 7 py Ryd( 3p) 0.00540 1.09508 99 C 7 pz Val( 2p) 1.04596 -0.10223 100 C 7 pz Ryd( 3p) 0.00061 0.63939 101 C 7 dxy Ryd( 3d) 0.00078 2.35905 102 C 7 dxz Ryd( 3d) 0.00062 1.98826 103 C 7 dyz Ryd( 3d) 0.00038 1.83039 104 C 7 dx2y2 Ryd( 3d) 0.00110 2.40117 105 C 7 dz2 Ryd( 3d) 0.00068 2.19885 106 C 8 s Cor( 1s) 2.00000 -10.20128 107 C 8 s Val( 2s) 0.97103 -0.09065 108 C 8 s Ryd( 3s) 0.00116 1.13229 109 C 8 s Ryd( 4s) 0.00005 4.09917 110 C 8 px Val( 2p) 1.05880 0.00753 111 C 8 px Ryd( 3p) 0.00450 0.86474 112 C 8 py Val( 2p) 1.20453 -0.04634 113 C 8 py Ryd( 3p) 0.00503 1.05631 114 C 8 pz Val( 2p) 0.90254 -0.09846 115 C 8 pz Ryd( 3p) 0.00034 0.63674 116 C 8 dxy Ryd( 3d) 0.00081 2.39475 117 C 8 dxz Ryd( 3d) 0.00076 1.97834 118 C 8 dyz Ryd( 3d) 0.00040 1.82759 119 C 8 dx2y2 Ryd( 3d) 0.00106 2.38499 120 C 8 dz2 Ryd( 3d) 0.00069 2.18983 121 C 9 s Cor( 1s) 2.00000 -10.18452 122 C 9 s Val( 2s) 0.99856 -0.10694 123 C 9 s Ryd( 3s) 0.00130 1.04788 124 C 9 s Ryd( 4s) 0.00009 4.20906 125 C 9 px Val( 2p) 1.07448 -0.01309 126 C 9 px Ryd( 3p) 0.00328 0.80330 127 C 9 py Val( 2p) 1.18621 -0.03947 128 C 9 py Ryd( 3p) 0.00398 1.09466 129 C 9 pz Val( 2p) 1.06254 -0.10607 130 C 9 pz Ryd( 3p) 0.00128 0.63962 131 C 9 dxy Ryd( 3d) 0.00077 2.38694 132 C 9 dxz Ryd( 3d) 0.00033 1.96763 133 C 9 dyz Ryd( 3d) 0.00038 1.84269 134 C 9 dx2y2 Ryd( 3d) 0.00116 2.35066 135 C 9 dz2 Ryd( 3d) 0.00066 2.20356 136 C 10 s Cor( 1s) 2.00000 -10.26162 137 C 10 s Val( 2s) 0.85605 -0.09527 138 C 10 s Ryd( 3s) 0.00397 1.27102 139 C 10 s Ryd( 4s) 0.00019 3.74843 140 C 10 px Val( 2p) 0.99621 -0.00406 141 C 10 px Ryd( 3p) 0.00477 0.84952 142 C 10 py Val( 2p) 0.81038 0.05579 143 C 10 py Ryd( 3p) 0.01792 0.85431 144 C 10 pz Val( 2p) 0.76547 -0.09311 145 C 10 pz Ryd( 3p) 0.00184 0.63187 146 C 10 dxy Ryd( 3d) 0.00309 2.49027 147 C 10 dxz Ryd( 3d) 0.00058 1.93334 148 C 10 dyz Ryd( 3d) 0.00178 2.12400 149 C 10 dx2y2 Ryd( 3d) 0.00171 2.40448 150 C 10 dz2 Ryd( 3d) 0.00048 2.23907 151 C 11 s Cor( 1s) 1.99999 -10.17998 152 C 11 s Val( 2s) 1.13818 -0.19899 153 C 11 s Ryd( 3s) 0.00026 1.36690 154 C 11 s Ryd( 4s) 0.00002 4.17663 155 C 11 px Val( 2p) 1.18662 -0.07885 156 C 11 px Ryd( 3p) 0.00154 0.63509 157 C 11 py Val( 2p) 1.19287 -0.07837 158 C 11 py Ryd( 3p) 0.00146 0.60455 159 C 11 pz Val( 2p) 1.23911 -0.09025 160 C 11 pz Ryd( 3p) 0.00019 0.63643 161 C 11 dxy Ryd( 3d) 0.00112 2.20721 162 C 11 dxz Ryd( 3d) 0.00027 1.79752 163 C 11 dyz Ryd( 3d) 0.00132 2.15087 164 C 11 dx2y2 Ryd( 3d) 0.00056 2.02085 165 C 11 dz2 Ryd( 3d) 0.00087 2.08154 166 H 12 s Val( 1s) 0.74368 0.11531 167 H 12 s Ryd( 2s) 0.00162 0.65614 168 H 13 s Val( 1s) 0.75260 0.08843 169 H 13 s Ryd( 2s) 0.00077 0.66007 170 H 14 s Val( 1s) 0.75267 0.08836 171 H 14 s Ryd( 2s) 0.00077 0.66009 172 O 15 s Cor( 1s) 2.00000 -19.11868 173 O 15 s Val( 2s) 1.70044 -0.64534 174 O 15 s Ryd( 3s) 0.00042 1.91218 175 O 15 s Ryd( 4s) 0.00003 3.61740 176 O 15 px Val( 2p) 1.86252 -0.23564 177 O 15 px Ryd( 3p) 0.00254 1.20865 178 O 15 py Val( 2p) 1.60117 -0.25771 179 O 15 py Ryd( 3p) 0.00034 1.26919 180 O 15 pz Val( 2p) 1.38448 -0.22142 181 O 15 pz Ryd( 3p) 0.00053 1.04183 182 O 15 dxy Ryd( 3d) 0.00320 2.20449 183 O 15 dxz Ryd( 3d) 0.00020 1.85646 184 O 15 dyz Ryd( 3d) 0.00349 2.04448 185 O 15 dx2y2 Ryd( 3d) 0.00372 2.39492 186 O 15 dz2 Ryd( 3d) 0.00121 2.06239 187 H 16 s Val( 1s) 0.77525 0.09542 188 H 16 s Ryd( 2s) 0.00106 0.61353 189 H 17 s Val( 1s) 0.75383 0.11638 190 H 17 s Ryd( 2s) 0.00245 0.70951 191 H 18 s Val( 1s) 0.77076 0.09611 192 H 18 s Ryd( 2s) 0.00137 0.63454 193 C 19 s Cor( 1s) 1.99999 -10.18958 194 C 19 s Val( 2s) 1.10129 -0.18750 195 C 19 s Ryd( 3s) 0.00021 1.30764 196 C 19 s Ryd( 4s) 0.00002 4.26299 197 C 19 px Val( 2p) 1.25777 -0.09359 198 C 19 px Ryd( 3p) 0.00249 0.70360 199 C 19 py Val( 2p) 1.09883 -0.06192 200 C 19 py Ryd( 3p) 0.00095 0.54287 201 C 19 pz Val( 2p) 1.24168 -0.09503 202 C 19 pz Ryd( 3p) 0.00024 0.64190 203 C 19 dxy Ryd( 3d) 0.00061 2.07275 204 C 19 dxz Ryd( 3d) 0.00112 2.03601 205 C 19 dyz Ryd( 3d) 0.00066 1.93344 206 C 19 dx2y2 Ryd( 3d) 0.00094 2.18436 207 C 19 dz2 Ryd( 3d) 0.00085 2.07301 208 H 20 s Val( 1s) 0.75432 0.10646 209 H 20 s Ryd( 2s) 0.00060 0.72814 210 H 21 s Val( 1s) 0.75325 0.08869 211 H 21 s Ryd( 2s) 0.00091 0.70708 212 H 22 s Val( 1s) 0.75319 0.08750 213 H 22 s Ryd( 2s) 0.00113 0.66834 214 H 23 s Val( 1s) 0.75376 0.09546 215 H 23 s Ryd( 2s) 0.00192 0.67421 216 H 24 s Val( 1s) 0.75940 0.09785 217 H 24 s Ryd( 2s) 0.00149 0.69038 218 H 25 s Val( 1s) 0.75333 0.09955 219 H 25 s Ryd( 2s) 0.00173 0.66772 220 H 26 s Val( 1s) 0.76906 0.10146 221 H 26 s Ryd( 2s) 0.00117 0.78982 222 H 27 s Val( 1s) 0.78001 0.10034 223 H 27 s Ryd( 2s) 0.00146 0.64686 224 C 28 s Cor( 1s) 1.99999 -10.18291 225 C 28 s Val( 2s) 1.10135 -0.18039 226 C 28 s Ryd( 3s) 0.00021 1.29717 227 C 28 s Ryd( 4s) 0.00002 4.25921 228 C 28 px Val( 2p) 1.23830 -0.08411 229 C 28 px Ryd( 3p) 0.00212 0.67930 230 C 28 py Val( 2p) 1.11389 -0.05587 231 C 28 py Ryd( 3p) 0.00101 0.56408 232 C 28 pz Val( 2p) 1.23834 -0.08707 233 C 28 pz Ryd( 3p) 0.00024 0.64560 234 C 28 dxy Ryd( 3d) 0.00096 2.15627 235 C 28 dxz Ryd( 3d) 0.00139 2.12913 236 C 28 dyz Ryd( 3d) 0.00051 1.89366 237 C 28 dx2y2 Ryd( 3d) 0.00057 2.07999 238 C 28 dz2 Ryd( 3d) 0.00075 2.04280 239 H 29 s Val( 1s) 0.76538 0.10374 240 H 29 s Ryd( 2s) 0.00067 0.72399 241 H 30 s Val( 1s) 0.75873 0.09217 242 H 30 s Ryd( 2s) 0.00121 0.66864 243 H 31 s Val( 1s) 0.75943 0.09143 244 H 31 s Ryd( 2s) 0.00117 0.66870 245 H 32 s Val( 1s) 0.76253 0.10249 246 H 32 s Ryd( 2s) 0.00084 0.67356 247 H 33 s Val( 1s) 0.76270 0.09271 248 H 33 s Ryd( 2s) 0.00125 0.66984 249 H 34 s Val( 1s) 0.76230 0.09311 250 H 34 s Ryd( 2s) 0.00127 0.66976 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.69205 1.99999 4.68407 0.00799 6.69205 C 2 -0.00951 2.00000 3.99707 0.01245 6.00951 C 3 -0.23076 2.00000 4.21706 0.01370 6.23076 C 4 -0.47105 1.99999 4.45913 0.01192 6.47105 C 5 -0.47193 1.99999 4.45968 0.01226 6.47193 C 6 0.05595 2.00000 3.93009 0.01396 5.94405 C 7 -0.27252 2.00000 4.25937 0.01315 6.27252 C 8 -0.15169 2.00000 4.13690 0.01479 6.15169 C 9 -0.33500 2.00000 4.32179 0.01321 6.33500 C 10 0.53556 2.00000 3.42811 0.03633 5.46444 C 11 -0.76437 1.99999 4.75678 0.00759 6.76437 H 12 0.25470 0.00000 0.74368 0.00162 0.74530 H 13 0.24663 0.00000 0.75260 0.00077 0.75337 H 14 0.24655 0.00000 0.75267 0.00077 0.75345 O 15 -0.56428 2.00000 6.54861 0.01567 8.56428 H 16 0.22369 0.00000 0.77525 0.00106 0.77631 H 17 0.24372 0.00000 0.75383 0.00245 0.75628 H 18 0.22787 0.00000 0.77076 0.00137 0.77213 C 19 -0.70765 1.99999 4.69957 0.00809 6.70765 H 20 0.24508 0.00000 0.75432 0.00060 0.75492 H 21 0.24584 0.00000 0.75325 0.00091 0.75416 H 22 0.24568 0.00000 0.75319 0.00113 0.75432 H 23 0.24432 0.00000 0.75376 0.00192 0.75568 H 24 0.23911 0.00000 0.75940 0.00149 0.76089 H 25 0.24494 0.00000 0.75333 0.00173 0.75506 H 26 0.22977 0.00000 0.76906 0.00117 0.77023 H 27 0.21853 0.00000 0.78001 0.00146 0.78147 C 28 -0.69967 1.99999 4.69189 0.00778 6.69967 H 29 0.23395 0.00000 0.76538 0.00067 0.76605 H 30 0.24006 0.00000 0.75873 0.00121 0.75994 H 31 0.23940 0.00000 0.75943 0.00117 0.76060 H 32 0.23663 0.00000 0.76253 0.00084 0.76337 H 33 0.23606 0.00000 0.76270 0.00125 0.76394 H 34 0.23643 0.00000 0.76230 0.00127 0.76357 ==================================================================== * Total * 0.00000 27.99994 77.78630 0.21376 106.00000 Natural Population --------------------------------------------------------- Core 27.99994 ( 99.9998% of 28) Valence 77.78630 ( 99.7260% of 78) Natural Minimal Basis 105.78624 ( 99.7983% of 106) Natural Rydberg Basis 0.21376 ( 0.2017% 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( 3.42)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( 3.60) H 20 1s( 0.75) H 21 1s( 0.75) H 22 1s( 0.75) H 23 1s( 0.75) H 24 1s( 0.76) 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 1.90 102.25349 3.74651 14 34 0 5 4 5 2 2 1.88 103.26774 2.73226 14 35 0 4 2 3 3 2 1.84 104.06828 1.93172 14 36 0 3 1 3 4 2 1.83 104.83725 1.16275 14 37 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99994 (100.000% of 28) Valence Lewis 76.83731 ( 98.509% of 78) ================== ============================= Total Lewis 104.83725 ( 98.903% of 106) ----------------------------------------------------- Valence non-Lewis 1.01677 ( 0.959% of 106) Rydberg non-Lewis 0.14598 ( 0.138% of 106) ================== ============================= Total non-Lewis 1.16275 ( 1.097% 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. (1.97819) 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 0.1377 0.0004 0.6268 0.0002 -0.0900 -0.0001 -0.0074 0.0016 0.0052 0.0159 0.0117 16. (1.88764) LP ( 2) O 15 s( 0.01%)p99.99( 99.82%)d14.29( 0.17%) 0.0000 0.0100 0.0041 -0.0001 -0.9675 -0.0118 0.2177 0.0023 0.1209 0.0015 0.0363 -0.0066 -0.0035 0.0175 0.0009 17. (1.98111) BD ( 1) C 1- C 2 ( 49.84%) 0.7059* C 1 s( 29.31%)p 2.41( 70.63%)d 0.00( 0.06%) 0.0000 0.5413 -0.0073 -0.0032 0.6553 0.0038 0.5000 0.0012 -0.1639 -0.0006 0.0195 -0.0062 -0.0048 0.0048 -0.0103 ( 50.16%) 0.7083* C 2 s( 30.41%)p 2.29( 69.54%)d 0.00( 0.05%) 0.0000 0.5514 0.0041 0.0012 -0.6441 0.0042 -0.5037 0.0012 0.1640 -0.0004 0.0158 -0.0060 -0.0053 0.0041 -0.0128 18. (1.99060) BD ( 1) C 1- H 32 ( 61.86%) 0.7865* C 1 s( 24.23%)p 3.12( 75.68%)d 0.00( 0.08%) 0.0000 0.4923 0.0001 0.0009 0.2528 -0.0156 -0.8228 0.0014 0.1255 0.0014 -0.0142 0.0020 -0.0067 -0.0193 -0.0139 ( 38.14%) 0.6176* H 32 s(100.00%) 1.0000 0.0007 19. (1.98194) BD ( 1) C 1- H 33 ( 61.85%) 0.7864* C 1 s( 23.21%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 0.4818 0.0028 0.0010 -0.4221 -0.0057 0.2680 -0.0140 0.7189 0.0022 -0.0076 -0.0194 0.0144 0.0029 0.0139 ( 38.15%) 0.6177* H 33 s(100.00%) 1.0000 0.0021 20. (1.98196) BD ( 1) C 1- H 34 ( 61.87%) 0.7866* C 1 s( 23.22%)p 3.30( 76.69%)d 0.00( 0.08%) 0.0000 0.4819 0.0029 0.0010 -0.5720 -0.0054 0.0112 -0.0137 -0.6629 0.0042 -0.0012 0.0246 -0.0024 0.0107 0.0109 ( 38.13%) 0.6175* H 34 s(100.00%) 1.0000 0.0021 21. (1.98260) BD ( 1) C 2- C 3 ( 50.57%) 0.7111* C 2 s( 38.74%)p 1.58( 61.20%)d 0.00( 0.05%) 0.0000 0.6224 -0.0086 -0.0020 0.7359 0.0139 -0.2645 -0.0101 -0.0151 -0.0011 -0.0127 -0.0013 -0.0002 0.0147 -0.0130 ( 49.43%) 0.7031* C 3 s( 39.83%)p 1.51( 60.10%)d 0.00( 0.07%) 0.0000 0.6309 -0.0161 -0.0025 -0.7088 -0.0227 0.3108 0.0000 0.0386 0.0034 -0.0159 -0.0022 -0.0001 0.0141 -0.0147 22. (1.94196) BD ( 2) C 2- C 3 ( 48.60%) 0.6971* C 2 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0093 -0.0011 -0.0001 -0.0950 0.0029 -0.1865 0.0033 -0.9772 0.0192 -0.0037 -0.0246 0.0102 -0.0042 0.0012 ( 51.40%) 0.7170* C 3 s( 0.02%)p99.99( 99.91%)d 3.26( 0.07%) 0.0000 0.0134 -0.0052 0.0006 -0.1198 0.0058 -0.1792 0.0046 -0.9758 0.0200 0.0027 0.0231 -0.0105 0.0044 -0.0016 23. (1.98263) BD ( 1) C 2- C 28 ( 49.99%) 0.7070* C 2 s( 30.78%)p 2.25( 69.17%)d 0.00( 0.05%) 0.0000 0.5548 0.0049 0.0009 -0.1841 0.0003 0.8006 -0.0005 -0.1296 0.0000 -0.0086 0.0006 -0.0063 -0.0148 -0.0130 ( 50.01%) 0.7072* C 28 s( 29.16%)p 2.43( 70.78%)d 0.00( 0.06%) 0.0000 0.5400 -0.0076 -0.0030 0.2219 0.0022 -0.8018 -0.0028 0.1252 0.0005 -0.0101 0.0017 -0.0059 -0.0178 -0.0106 24. (1.97992) BD ( 1) C 3- C 4 ( 49.22%) 0.7015* C 3 s( 33.19%)p 2.01( 66.76%)d 0.00( 0.05%) 0.0000 0.5761 -0.0023 -0.0002 0.6864 0.0098 0.4156 -0.0104 -0.1528 -0.0088 0.0158 -0.0056 -0.0045 0.0079 -0.0133 ( 50.78%) 0.7126* C 4 s( 28.07%)p 2.56( 71.87%)d 0.00( 0.05%) 0.0000 0.5297 -0.0127 -0.0009 -0.7314 -0.0032 -0.4001 -0.0089 0.1533 -0.0105 0.0166 -0.0071 -0.0041 0.0102 -0.0101 25. (1.97680) BD ( 1) C 3- H 27 ( 61.04%) 0.7813* C 3 s( 26.94%)p 2.71( 72.97%)d 0.00( 0.09%) 0.0000 0.5188 0.0163 0.0025 0.1032 0.0007 -0.8350 0.0060 0.1476 -0.0041 -0.0051 0.0004 -0.0097 -0.0226 -0.0156 ( 38.96%) 0.6242* H 27 s(100.00%) 1.0000 0.0028 26. (1.96480) BD ( 1) C 4- C 5 ( 49.66%) 0.7047* C 4 s( 26.12%)p 2.83( 73.83%)d 0.00( 0.05%) 0.0000 0.5111 -0.0072 -0.0015 0.5201 0.0000 -0.0126 0.0031 0.6838 0.0061 -0.0006 0.0176 -0.0015 0.0065 0.0105 ( 50.34%) 0.7095* C 5 s( 26.43%)p 2.78( 73.53%)d 0.00( 0.04%) 0.0000 0.5140 -0.0079 -0.0019 -0.5127 -0.0046 0.0263 -0.0054 -0.6867 -0.0053 -0.0011 0.0167 -0.0020 0.0060 0.0109 27. (1.97401) BD ( 1) C 4- H 25 ( 62.34%) 0.7895* C 4 s( 22.43%)p 3.45( 77.48%)d 0.00( 0.09%) 0.0000 0.4735 0.0097 0.0010 0.4126 -0.0107 -0.3866 0.0146 -0.6744 -0.0071 -0.0105 -0.0178 0.0179 0.0002 0.0102 ( 37.66%) 0.6137* H 25 s(100.00%) 1.0000 0.0031 28. (1.98114) BD ( 1) C 4- H 26 ( 61.64%) 0.7851* C 4 s( 23.39%)p 3.27( 76.53%)d 0.00( 0.08%) 0.0000 0.4836 0.0065 0.0011 -0.1522 0.0059 0.8300 -0.0089 -0.2299 -0.0139 -0.0081 0.0024 -0.0124 -0.0216 -0.0122 ( 38.36%) 0.6194* H 26 s(100.00%) 1.0000 0.0019 29. (1.97643) BD ( 1) C 5- C 6 ( 49.76%) 0.7054* C 5 s( 28.13%)p 2.55( 71.81%)d 0.00( 0.06%) 0.0000 0.5303 -0.0095 -0.0019 0.7537 0.0053 0.3559 0.0002 -0.1524 0.0124 0.0161 -0.0071 -0.0035 0.0130 -0.0108 ( 50.24%) 0.7088* C 6 s( 31.10%)p 2.21( 68.85%)d 0.00( 0.05%) 0.0000 0.5576 0.0079 0.0014 -0.7426 0.0120 -0.3417 0.0017 0.1416 0.0075 0.0129 -0.0055 -0.0031 0.0104 -0.0130 30. (1.97359) BD ( 1) C 5- H 23 ( 62.31%) 0.7894* C 5 s( 22.41%)p 3.46( 77.50%)d 0.00( 0.09%) 0.0000 0.4734 0.0074 0.0016 -0.3958 0.0038 0.4183 -0.0184 0.6655 0.0086 -0.0108 -0.0162 0.0197 -0.0013 0.0096 ( 37.69%) 0.6139* H 23 s(100.00%) 1.0000 0.0035 31. (1.98188) BD ( 1) C 5- H 24 ( 62.07%) 0.7878* C 5 s( 23.02%)p 3.34( 76.89%)d 0.00( 0.08%) 0.0000 0.4798 0.0061 0.0016 0.1065 -0.0083 -0.8343 0.0119 0.2471 0.0140 -0.0065 0.0022 -0.0131 -0.0219 -0.0119 ( 37.93%) 0.6159* H 24 s(100.00%) 1.0000 0.0024 32. (1.98178) BD ( 1) C 6- C 7 ( 50.15%) 0.7082* C 6 s( 37.83%)p 1.64( 62.11%)d 0.00( 0.06%) 0.0000 0.6150 -0.0114 -0.0023 0.6539 0.0120 -0.4370 -0.0134 -0.0466 -0.0010 -0.0184 -0.0025 0.0013 0.0070 -0.0128 ( 49.85%) 0.7060* C 7 s( 38.74%)p 1.58( 61.20%)d 0.00( 0.07%) 0.0000 0.6223 -0.0120 -0.0009 -0.6265 -0.0152 0.4665 -0.0001 0.0400 0.0035 -0.0201 -0.0021 0.0005 0.0045 -0.0149 33. (1.84458) BD ( 2) C 6- C 7 ( 46.44%) 0.6815* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0028 0.0037 0.0002 -0.1397 0.0067 -0.1080 0.0026 -0.9837 0.0170 0.0000 -0.0220 0.0157 -0.0049 0.0025 ( 53.56%) 0.7319* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0006 0.0010 -0.0003 -0.1455 0.0029 -0.1104 0.0008 -0.9828 0.0109 -0.0011 0.0141 -0.0177 0.0039 -0.0001 34. (1.98280) BD ( 1) C 6- C 19 ( 50.25%) 0.7088* C 6 s( 31.00%)p 2.22( 68.95%)d 0.00( 0.05%) 0.0000 0.5568 0.0031 0.0010 0.0207 0.0024 0.8246 0.0032 -0.0949 0.0017 0.0003 -0.0007 -0.0047 -0.0173 -0.0128 ( 49.75%) 0.7054* C 19 s( 28.84%)p 2.47( 71.10%)d 0.00( 0.06%) 0.0000 0.5370 -0.0082 0.0026 0.0093 0.0033 -0.8388 -0.0041 0.0856 0.0013 0.0001 0.0001 -0.0042 -0.0215 -0.0115 35. (1.98010) BD ( 1) C 7- C 8 ( 50.04%) 0.7074* C 7 s( 33.91%)p 1.95( 66.03%)d 0.00( 0.06%) 0.0000 0.5822 -0.0088 0.0006 0.7586 0.0116 0.2543 -0.0066 -0.1413 -0.0015 0.0128 -0.0074 -0.0032 0.0140 -0.0136 ( 49.96%) 0.7068* C 8 s( 34.35%)p 1.91( 65.59%)d 0.00( 0.06%) 0.0000 0.5860 -0.0076 -0.0003 -0.7627 -0.0039 -0.2333 0.0030 0.1409 0.0004 0.0119 -0.0072 -0.0028 0.0146 -0.0134 36. (1.97721) BD ( 1) C 7- H 18 ( 61.55%) 0.7845* C 7 s( 27.33%)p 2.66( 72.59%)d 0.00( 0.08%) 0.0000 0.5225 0.0181 0.0004 -0.0993 0.0043 -0.8391 0.0104 0.1086 -0.0015 0.0054 -0.0016 -0.0066 -0.0218 -0.0161 ( 38.45%) 0.6201* H 18 s(100.00%) 1.0000 0.0028 37. (1.98335) BD ( 1) C 8- C 9 ( 50.34%) 0.7095* C 8 s( 37.55%)p 1.66( 62.39%)d 0.00( 0.06%) 0.0000 0.6125 -0.0161 -0.0004 0.6150 0.0145 -0.4940 -0.0073 -0.0369 -0.0014 -0.0202 -0.0021 0.0004 0.0025 -0.0150 ( 49.66%) 0.7047* C 9 s( 38.19%)p 1.62( 61.75%)d 0.00( 0.06%) 0.0000 0.6177 -0.0192 -0.0023 -0.6265 -0.0245 0.4715 0.0063 0.0450 0.0030 -0.0200 -0.0023 0.0007 0.0040 -0.0147 38. (1.83022) BD ( 2) C 8- C 9 ( 45.13%) 0.6718* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0015 0.0000 0.0000 -0.1473 0.0008 -0.1082 0.0008 -0.9828 0.0066 0.0011 -0.0169 0.0197 -0.0047 0.0007 ( 54.87%) 0.7407* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 -0.0001 0.0000 -0.1495 0.0022 -0.1061 0.0016 -0.9827 0.0147 -0.0014 0.0109 -0.0169 0.0035 0.0004 39. (1.97548) BD ( 1) C 8- H 17 ( 62.55%) 0.7909* C 8 s( 28.09%)p 2.56( 71.83%)d 0.00( 0.08%) 0.0000 0.5296 0.0198 0.0007 0.1326 0.0015 0.8297 -0.0144 -0.1104 0.0012 0.0086 -0.0021 -0.0067 -0.0208 -0.0157 ( 37.45%) 0.6119* H 17 s(100.00%) 1.0000 0.0053 40. (1.98444) 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 0.5696 0.0013 -0.0014 0.7595 0.0057 0.2774 -0.0100 -0.1450 0.0002 0.0138 -0.0073 -0.0032 0.0138 -0.0133 ( 48.47%) 0.6962* C 10 s( 34.98%)p 1.86( 64.95%)d 0.00( 0.06%) 0.0000 0.5913 0.0129 -0.0016 -0.7535 0.0044 -0.2490 0.0022 0.1406 -0.0009 0.0161 -0.0066 -0.0026 0.0150 -0.0090 41. (1.98219) 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 0.5415 0.0108 0.0039 -0.0834 0.0010 -0.8297 0.0044 0.1028 -0.0006 0.0045 -0.0014 -0.0061 -0.0220 -0.0155 ( 38.60%) 0.6213* H 16 s(100.00%) 1.0000 0.0026 42. (1.99137) BD ( 1) C 10- C 11 ( 48.46%) 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 0.6224 0.0053 -0.5203 0.0207 -0.0359 -0.0031 -0.0214 -0.0002 0.0013 -0.0001 -0.0098 ( 51.54%) 0.7179* C 11 s( 27.50%)p 2.63( 72.43%)d 0.00( 0.06%) 0.0000 0.5244 -0.0038 -0.0028 -0.6286 0.0027 0.5728 0.0079 0.0311 -0.0013 -0.0223 -0.0010 0.0016 0.0039 -0.0112 43. (1.99628) BD ( 1) C 10- O 15 ( 34.13%) 0.5842* C 10 s( 30.93%)p 2.23( 68.90%)d 0.01( 0.17%) 0.0000 0.5545 -0.0422 0.0052 0.1474 0.0186 0.8063 0.0669 -0.1108 -0.0102 0.0127 -0.0005 -0.0088 -0.0343 -0.0157 ( 65.87%) 0.8116* O 15 s( 42.01%)p 1.37( 57.68%)d 0.01( 0.30%) 0.0000 0.6481 -0.0128 -0.0011 -0.1464 0.0006 -0.7379 0.0108 0.1039 -0.0013 0.0186 -0.0018 -0.0124 -0.0444 -0.0236 44. (1.97355) BD ( 2) C 10- O 15 ( 33.01%) 0.5745* C 10 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0002 0.0000 0.0000 -0.1472 0.0049 -0.1081 0.0037 -0.9815 0.0327 -0.0075 -0.0061 -0.0445 0.0039 0.0105 ( 66.99%) 0.8185* O 15 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0002 0.0000 0.0000 -0.1472 0.0018 -0.1088 0.0014 -0.9817 0.0122 0.0085 0.0086 0.0487 -0.0040 -0.0120 45. (1.99071) BD ( 1) C 11- H 12 ( 62.78%) 0.7923* C 11 s( 25.02%)p 2.99( 74.91%)d 0.00( 0.08%) 0.0000 0.5002 -0.0007 0.0006 0.7593 -0.0002 0.3845 -0.0119 -0.1567 0.0013 0.0195 -0.0075 -0.0043 0.0115 -0.0130 ( 37.22%) 0.6101* H 12 s(100.00%) 1.0000 0.0012 46. (1.97536) BD ( 1) C 11- H 13 ( 62.09%) 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 0.0529 0.0142 -0.4286 -0.0044 0.7584 -0.0017 -0.0007 -0.0014 -0.0207 -0.0068 0.0190 ( 37.91%) 0.6157* H 13 s(100.00%) 1.0000 0.0007 47. (1.97537) 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 -0.1559 0.0142 -0.5824 -0.0044 -0.6310 -0.0017 0.0073 0.0102 0.0230 -0.0098 0.0072 ( 37.92%) 0.6158* H 14 s(100.00%) 1.0000 0.0007 48. (1.98957) BD ( 1) C 19- H 20 ( 62.27%) 0.7891* C 19 s( 24.77%)p 3.03( 75.15%)d 0.00( 0.08%) 0.0000 0.4977 -0.0001 -0.0008 0.8011 -0.0115 0.3178 0.0127 -0.0918 0.0003 0.0157 -0.0049 -0.0022 0.0178 -0.0143 ( 37.73%) 0.6142* H 20 s(100.00%) 1.0000 0.0004 49. (1.97619) BD ( 1) C 19- H 21 ( 62.19%) 0.7886* C 19 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 0.4819 0.0033 -0.0007 -0.4713 0.0083 0.2314 0.0146 -0.7007 -0.0019 -0.0063 0.0228 -0.0084 0.0058 0.0127 ( 37.81%) 0.6149* H 21 s(100.00%) 1.0000 0.0014 50. (1.97812) BD ( 1) C 19- H 22 ( 62.22%) 0.7888* C 19 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.08%) 0.0000 0.4811 0.0034 -0.0008 -0.3670 0.0085 0.3751 0.0134 0.7015 -0.0029 -0.0090 -0.0184 0.0148 0.0005 0.0140 ( 37.78%) 0.6147* H 22 s(100.00%) 1.0000 0.0018 51. (1.98966) BD ( 1) C 28- H 29 ( 61.74%) 0.7857* C 28 s( 24.53%)p 3.07( 75.39%)d 0.00( 0.08%) 0.0000 0.4953 -0.0008 0.0009 0.6917 -0.0128 0.4998 0.0093 -0.1595 -0.0004 0.0222 -0.0072 -0.0053 0.0076 -0.0134 ( 38.26%) 0.6186* H 29 s(100.00%) 1.0000 0.0005 52. (1.98084) BD ( 1) C 28- H 30 ( 62.02%) 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 -0.5484 0.0040 0.0657 0.0142 -0.6800 -0.0020 -0.0016 0.0249 -0.0013 0.0097 0.0108 ( 37.98%) 0.6163* H 30 s(100.00%) 1.0000 0.0020 53. (1.98093) BD ( 1) C 28- H 31 ( 61.98%) 0.7872* C 28 s( 23.14%)p 3.32( 76.78%)d 0.00( 0.08%) 0.0000 0.4810 0.0034 0.0009 -0.4126 0.0037 0.3193 0.0138 0.7038 -0.0040 -0.0084 -0.0198 0.0129 0.0028 0.0141 ( 38.02%) 0.6166* H 31 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 54. (0.01578) BD*( 1) C 1- C 2 ( 50.16%) 0.7083* C 1 s( 29.31%)p 2.41( 70.63%)d 0.00( 0.06%) 0.0000 -0.5413 0.0073 0.0032 -0.6553 -0.0038 -0.5000 -0.0012 0.1639 0.0006 -0.0195 0.0062 0.0048 -0.0048 0.0103 ( 49.84%) -0.7059* C 2 s( 30.41%)p 2.29( 69.54%)d 0.00( 0.05%) 0.0000 -0.5514 -0.0041 -0.0012 0.6441 -0.0042 0.5037 -0.0012 -0.1640 0.0004 -0.0158 0.0060 0.0053 -0.0041 0.0128 55. (0.00526) BD*( 1) C 1- H 32 ( 38.14%) 0.6176* C 1 s( 24.23%)p 3.12( 75.68%)d 0.00( 0.08%) 0.0000 -0.4923 -0.0001 -0.0009 -0.2528 0.0156 0.8228 -0.0014 -0.1255 -0.0014 0.0142 -0.0020 0.0067 0.0193 0.0139 ( 61.86%) -0.7865* H 32 s(100.00%) -1.0000 -0.0007 56. (0.01055) BD*( 1) C 1- H 33 ( 38.15%) 0.6177* C 1 s( 23.21%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 -0.4818 -0.0028 -0.0010 0.4221 0.0057 -0.2680 0.0140 -0.7189 -0.0022 0.0076 0.0194 -0.0144 -0.0029 -0.0139 ( 61.85%) -0.7864* H 33 s(100.00%) -1.0000 -0.0021 57. (0.01057) BD*( 1) C 1- H 34 ( 38.13%) 0.6175* C 1 s( 23.22%)p 3.30( 76.69%)d 0.00( 0.08%) 0.0000 -0.4819 -0.0029 -0.0010 0.5720 0.0054 -0.0112 0.0137 0.6629 -0.0042 0.0012 -0.0246 0.0024 -0.0107 -0.0109 ( 61.87%) -0.7866* H 34 s(100.00%) -1.0000 -0.0021 58. (0.01837) BD*( 1) C 2- C 3 ( 49.43%) 0.7031* C 2 s( 38.74%)p 1.58( 61.20%)d 0.00( 0.05%) 0.0000 -0.6224 0.0086 0.0020 -0.7359 -0.0139 0.2645 0.0101 0.0151 0.0011 0.0127 0.0013 0.0002 -0.0147 0.0130 ( 50.57%) -0.7111* C 3 s( 39.83%)p 1.51( 60.10%)d 0.00( 0.07%) 0.0000 -0.6309 0.0161 0.0025 0.7088 0.0227 -0.3108 0.0000 -0.0386 -0.0034 0.0159 0.0022 0.0001 -0.0141 0.0147 59. (0.07994) BD*( 2) C 2- C 3 ( 51.40%) 0.7170* C 2 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 -0.0093 0.0011 0.0001 0.0950 -0.0029 0.1865 -0.0033 0.9772 -0.0192 0.0037 0.0246 -0.0102 0.0042 -0.0012 ( 48.60%) -0.6971* C 3 s( 0.02%)p99.99( 99.91%)d 3.26( 0.07%) 0.0000 -0.0134 0.0052 -0.0006 0.1198 -0.0058 0.1792 -0.0046 0.9758 -0.0200 -0.0027 -0.0231 0.0105 -0.0044 0.0016 60. (0.02026) BD*( 1) C 2- C 28 ( 50.01%) 0.7072* C 2 s( 30.78%)p 2.25( 69.17%)d 0.00( 0.05%) 0.0000 0.5548 0.0049 0.0009 -0.1841 0.0003 0.8006 -0.0005 -0.1296 0.0000 -0.0086 0.0006 -0.0063 -0.0148 -0.0130 ( 49.99%) -0.7070* C 28 s( 29.16%)p 2.43( 70.78%)d 0.00( 0.06%) 0.0000 0.5400 -0.0076 -0.0030 0.2219 0.0022 -0.8018 -0.0028 0.1252 0.0005 -0.0101 0.0017 -0.0059 -0.0178 -0.0106 61. (0.01526) BD*( 1) C 3- C 4 ( 50.78%) 0.7126* C 3 s( 33.19%)p 2.01( 66.76%)d 0.00( 0.05%) 0.0000 0.5761 -0.0023 -0.0002 0.6864 0.0098 0.4156 -0.0104 -0.1528 -0.0088 0.0158 -0.0056 -0.0045 0.0079 -0.0133 ( 49.22%) -0.7015* C 4 s( 28.07%)p 2.56( 71.87%)d 0.00( 0.05%) 0.0000 0.5297 -0.0127 -0.0009 -0.7314 -0.0032 -0.4001 -0.0089 0.1533 -0.0105 0.0166 -0.0071 -0.0041 0.0102 -0.0101 62. (0.01605) BD*( 1) C 3- H 27 ( 38.96%) 0.6242* C 3 s( 26.94%)p 2.71( 72.97%)d 0.00( 0.09%) 0.0000 -0.5188 -0.0163 -0.0025 -0.1032 -0.0007 0.8350 -0.0060 -0.1476 0.0041 0.0051 -0.0004 0.0097 0.0226 0.0156 ( 61.04%) -0.7813* H 27 s(100.00%) -1.0000 -0.0028 63. (0.02241) BD*( 1) C 4- C 5 ( 50.34%) 0.7095* C 4 s( 26.12%)p 2.83( 73.83%)d 0.00( 0.05%) 0.0000 0.5111 -0.0072 -0.0015 0.5201 0.0000 -0.0126 0.0031 0.6838 0.0061 -0.0006 0.0176 -0.0015 0.0065 0.0105 ( 49.66%) -0.7047* C 5 s( 26.43%)p 2.78( 73.53%)d 0.00( 0.04%) 0.0000 0.5140 -0.0079 -0.0019 -0.5127 -0.0046 0.0263 -0.0054 -0.6867 -0.0053 -0.0011 0.0167 -0.0020 0.0060 0.0109 64. (0.01577) BD*( 1) C 4- H 25 ( 37.66%) 0.6137* C 4 s( 22.43%)p 3.45( 77.48%)d 0.00( 0.09%) 0.0000 -0.4735 -0.0097 -0.0010 -0.4126 0.0107 0.3866 -0.0146 0.6744 0.0071 0.0105 0.0178 -0.0179 -0.0002 -0.0102 ( 62.34%) -0.7895* H 25 s(100.00%) -1.0000 -0.0031 65. (0.01469) BD*( 1) C 4- H 26 ( 38.36%) 0.6194* C 4 s( 23.39%)p 3.27( 76.53%)d 0.00( 0.08%) 0.0000 -0.4836 -0.0065 -0.0011 0.1522 -0.0059 -0.8300 0.0089 0.2299 0.0139 0.0081 -0.0024 0.0124 0.0216 0.0122 ( 61.64%) -0.7851* H 26 s(100.00%) -1.0000 -0.0019 66. (0.02008) BD*( 1) C 5- C 6 ( 50.24%) 0.7088* C 5 s( 28.13%)p 2.55( 71.81%)d 0.00( 0.06%) 0.0000 -0.5303 0.0095 0.0019 -0.7537 -0.0053 -0.3559 -0.0002 0.1524 -0.0124 -0.0161 0.0071 0.0035 -0.0130 0.0108 ( 49.76%) -0.7054* C 6 s( 31.10%)p 2.21( 68.85%)d 0.00( 0.05%) 0.0000 -0.5576 -0.0079 -0.0014 0.7426 -0.0120 0.3417 -0.0017 -0.1416 -0.0075 -0.0129 0.0055 0.0031 -0.0104 0.0130 67. (0.01584) BD*( 1) C 5- H 23 ( 37.69%) 0.6139* C 5 s( 22.41%)p 3.46( 77.50%)d 0.00( 0.09%) 0.0000 -0.4734 -0.0074 -0.0016 0.3958 -0.0038 -0.4183 0.0184 -0.6655 -0.0086 0.0108 0.0162 -0.0197 0.0013 -0.0096 ( 62.31%) -0.7894* H 23 s(100.00%) -1.0000 -0.0035 68. (0.01226) BD*( 1) C 5- H 24 ( 37.93%) 0.6159* C 5 s( 23.02%)p 3.34( 76.89%)d 0.00( 0.08%) 0.0000 -0.4798 -0.0061 -0.0016 -0.1065 0.0083 0.8343 -0.0119 -0.2471 -0.0140 0.0065 -0.0022 0.0131 0.0219 0.0119 ( 62.07%) -0.7878* H 24 s(100.00%) -1.0000 -0.0024 69. (0.01717) BD*( 1) C 6- C 7 ( 49.85%) 0.7060* C 6 s( 37.83%)p 1.64( 62.11%)d 0.00( 0.06%) 0.0000 -0.6150 0.0114 0.0023 -0.6539 -0.0120 0.4370 0.0134 0.0466 0.0010 0.0184 0.0025 -0.0013 -0.0070 0.0128 ( 50.15%) -0.7082* C 7 s( 38.74%)p 1.58( 61.20%)d 0.00( 0.07%) 0.0000 -0.6223 0.0120 0.0009 0.6265 0.0152 -0.4665 0.0001 -0.0400 -0.0035 0.0201 0.0021 -0.0005 -0.0045 0.0149 70. (0.12072) BD*( 2) C 6- C 7 ( 53.56%) 0.7319* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0028 0.0037 0.0002 -0.1397 0.0067 -0.1080 0.0026 -0.9837 0.0170 0.0000 -0.0220 0.0157 -0.0049 0.0025 ( 46.44%) -0.6815* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0006 0.0010 -0.0003 -0.1455 0.0029 -0.1104 0.0008 -0.9828 0.0109 -0.0011 0.0141 -0.0177 0.0039 -0.0001 71. (0.01927) BD*( 1) C 6- C 19 ( 49.75%) 0.7054* C 6 s( 31.00%)p 2.22( 68.95%)d 0.00( 0.05%) 0.0000 0.5568 0.0031 0.0010 0.0207 0.0024 0.8246 0.0032 -0.0949 0.0017 0.0003 -0.0007 -0.0047 -0.0173 -0.0128 ( 50.25%) -0.7088* C 19 s( 28.84%)p 2.47( 71.10%)d 0.00( 0.06%) 0.0000 0.5370 -0.0082 0.0026 0.0093 0.0033 -0.8388 -0.0041 0.0856 0.0013 0.0001 0.0001 -0.0042 -0.0215 -0.0115 72. (0.01664) BD*( 1) C 7- C 8 ( 49.96%) 0.7068* C 7 s( 33.91%)p 1.95( 66.03%)d 0.00( 0.06%) 0.0000 -0.5822 0.0088 -0.0006 -0.7586 -0.0116 -0.2543 0.0066 0.1413 0.0015 -0.0128 0.0074 0.0032 -0.0140 0.0136 ( 50.04%) -0.7074* C 8 s( 34.35%)p 1.91( 65.59%)d 0.00( 0.06%) 0.0000 -0.5860 0.0076 0.0003 0.7627 0.0039 0.2333 -0.0030 -0.1409 -0.0004 -0.0119 0.0072 0.0028 -0.0146 0.0134 73. (0.01700) BD*( 1) C 7- H 18 ( 38.45%) 0.6201* C 7 s( 27.33%)p 2.66( 72.59%)d 0.00( 0.08%) 0.0000 -0.5225 -0.0181 -0.0004 0.0993 -0.0043 0.8391 -0.0104 -0.1086 0.0015 -0.0054 0.0016 0.0066 0.0218 0.0161 ( 61.55%) -0.7845* H 18 s(100.00%) -1.0000 -0.0028 74. (0.01027) BD*( 1) C 8- C 9 ( 49.66%) 0.7047* C 8 s( 37.55%)p 1.66( 62.39%)d 0.00( 0.06%) 0.0000 -0.6125 0.0161 0.0004 -0.6150 -0.0145 0.4940 0.0073 0.0369 0.0014 0.0202 0.0021 -0.0004 -0.0025 0.0150 ( 50.34%) -0.7095* C 9 s( 38.19%)p 1.62( 61.75%)d 0.00( 0.06%) 0.0000 -0.6177 0.0192 0.0023 0.6265 0.0245 -0.4715 -0.0063 -0.0450 -0.0030 0.0200 0.0023 -0.0007 -0.0040 0.0147 75. (0.12632) BD*( 2) C 8- C 9 ( 54.87%) 0.7407* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0015 0.0000 0.0000 -0.1473 0.0008 -0.1082 0.0008 -0.9828 0.0066 0.0011 -0.0169 0.0197 -0.0047 0.0007 ( 45.13%) -0.6718* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 -0.0001 0.0000 -0.1495 0.0022 -0.1061 0.0016 -0.9827 0.0147 -0.0014 0.0109 -0.0169 0.0035 0.0004 76. (0.02245) BD*( 1) C 8- H 17 ( 37.45%) 0.6119* C 8 s( 28.09%)p 2.56( 71.83%)d 0.00( 0.08%) 0.0000 -0.5296 -0.0198 -0.0007 -0.1326 -0.0015 -0.8297 0.0144 0.1104 -0.0012 -0.0086 0.0021 0.0067 0.0208 0.0157 ( 62.55%) -0.7909* H 17 s(100.00%) -1.0000 -0.0053 77. (0.05890) 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 -0.5696 -0.0013 0.0014 -0.7595 -0.0057 -0.2774 0.0100 0.1450 -0.0002 -0.0138 0.0073 0.0032 -0.0138 0.0133 ( 51.53%) -0.7178* C 10 s( 34.98%)p 1.86( 64.95%)d 0.00( 0.06%) 0.0000 -0.5913 -0.0129 0.0016 0.7535 -0.0044 0.2490 -0.0022 -0.1406 0.0009 -0.0161 0.0066 0.0026 -0.0150 0.0090 78. (0.01652) 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 -0.5415 -0.0108 -0.0039 0.0834 -0.0010 0.8297 -0.0044 -0.1028 0.0006 -0.0045 0.0014 0.0061 0.0220 0.0155 ( 61.40%) -0.7836* H 16 s(100.00%) -1.0000 -0.0026 79. (0.05400) BD*( 1) C 10- C 11 ( 51.54%) 0.7179* C 10 s( 33.95%)p 1.94( 65.99%)d 0.00( 0.06%) 0.0000 0.5825 0.0157 -0.0007 0.6224 0.0053 -0.5203 0.0207 -0.0359 -0.0031 -0.0214 -0.0002 0.0013 -0.0001 -0.0098 ( 48.46%) -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 -0.6286 0.0027 0.5728 0.0079 0.0311 -0.0013 -0.0223 -0.0010 0.0016 0.0039 -0.0112 80. (0.01187) BD*( 1) C 10- O 15 ( 65.87%) 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 0.1474 0.0186 0.8063 0.0669 -0.1108 -0.0102 0.0127 -0.0005 -0.0088 -0.0343 -0.0157 ( 34.13%) -0.5842* O 15 s( 42.01%)p 1.37( 57.68%)d 0.01( 0.30%) 0.0000 0.6481 -0.0128 -0.0011 -0.1464 0.0006 -0.7379 0.0108 0.1039 -0.0013 0.0186 -0.0018 -0.0124 -0.0444 -0.0236 81. (0.16455) BD*( 2) C 10- O 15 ( 66.99%) 0.8185* C 10 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0002 0.0000 0.0000 -0.1472 0.0049 -0.1081 0.0037 -0.9815 0.0327 -0.0075 -0.0061 -0.0445 0.0039 0.0105 ( 33.01%) -0.5745* O 15 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0002 0.0000 0.0000 -0.1472 0.0018 -0.1088 0.0014 -0.9817 0.0122 0.0085 0.0086 0.0487 -0.0040 -0.0120 82. (0.00441) BD*( 1) C 11- H 12 ( 37.22%) 0.6101* C 11 s( 25.02%)p 2.99( 74.91%)d 0.00( 0.08%) 0.0000 -0.5002 0.0007 -0.0006 -0.7593 0.0002 -0.3845 0.0119 0.1567 -0.0013 -0.0195 0.0075 0.0043 -0.0115 0.0130 ( 62.78%) -0.7923* H 12 s(100.00%) -1.0000 -0.0012 83. (0.00589) BD*( 1) C 11- H 13 ( 37.91%) 0.6157* C 11 s( 23.73%)p 3.21( 76.19%)d 0.00( 0.08%) 0.0000 -0.4871 -0.0008 -0.0010 -0.0529 -0.0142 0.4286 0.0044 -0.7584 0.0017 0.0007 0.0014 0.0207 0.0068 -0.0190 ( 62.09%) -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 0.1559 -0.0142 0.5824 0.0044 0.6310 0.0017 -0.0073 -0.0102 -0.0230 0.0098 -0.0072 ( 62.08%) -0.7879* H 14 s(100.00%) -1.0000 -0.0007 85. (0.00602) BD*( 1) C 19- H 20 ( 37.73%) 0.6142* C 19 s( 24.77%)p 3.03( 75.15%)d 0.00( 0.08%) 0.0000 -0.4977 0.0001 0.0008 -0.8011 0.0115 -0.3178 -0.0127 0.0918 -0.0003 -0.0157 0.0049 0.0022 -0.0178 0.0143 ( 62.27%) -0.7891* H 20 s(100.00%) -1.0000 -0.0004 86. (0.00962) BD*( 1) C 19- H 21 ( 37.81%) 0.6149* C 19 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 -0.4819 -0.0033 0.0007 0.4713 -0.0083 -0.2314 -0.0146 0.7007 0.0019 0.0063 -0.0228 0.0084 -0.0058 -0.0127 ( 62.19%) -0.7886* H 21 s(100.00%) -1.0000 -0.0014 87. (0.00930) BD*( 1) C 19- H 22 ( 37.78%) 0.6147* C 19 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.08%) 0.0000 -0.4811 -0.0034 0.0008 0.3670 -0.0085 -0.3751 -0.0134 -0.7015 0.0029 0.0090 0.0184 -0.0148 -0.0005 -0.0140 ( 62.22%) -0.7888* H 22 s(100.00%) -1.0000 -0.0018 88. (0.00663) BD*( 1) C 28- H 29 ( 38.26%) 0.6186* C 28 s( 24.53%)p 3.07( 75.39%)d 0.00( 0.08%) 0.0000 -0.4953 0.0008 -0.0009 -0.6917 0.0128 -0.4998 -0.0093 0.1595 0.0004 -0.0222 0.0072 0.0053 -0.0076 0.0134 ( 61.74%) -0.7857* H 29 s(100.00%) -1.0000 -0.0005 89. (0.01024) BD*( 1) C 28- H 30 ( 37.98%) 0.6163* C 28 s( 23.15%)p 3.32( 76.77%)d 0.00( 0.08%) 0.0000 -0.4811 -0.0034 -0.0009 0.5484 -0.0040 -0.0657 -0.0142 0.6800 0.0020 0.0016 -0.0249 0.0013 -0.0097 -0.0108 ( 62.02%) -0.7875* H 30 s(100.00%) -1.0000 -0.0020 90. (0.00998) BD*( 1) C 28- H 31 ( 38.02%) 0.6166* C 28 s( 23.14%)p 3.32( 76.78%)d 0.00( 0.08%) 0.0000 -0.4810 -0.0034 -0.0009 0.4126 -0.0037 -0.3193 -0.0138 -0.7038 0.0040 0.0084 0.0198 -0.0129 -0.0028 -0.0141 ( 61.98%) -0.7872* H 31 s(100.00%) -1.0000 -0.0019 91. (0.00261) RY ( 1) C 1 s( 0.35%)p99.99( 92.18%)d21.39( 7.47%) 0.0000 -0.0033 0.0589 -0.0030 0.0137 0.5606 -0.0162 -0.7743 0.0016 0.0868 -0.0173 -0.0194 0.0607 0.2639 0.0270 92. (0.00054) RY ( 2) C 1 s( 0.02%)p99.99( 25.70%)d99.99( 74.28%) 0.0000 -0.0003 0.0149 -0.0017 0.0028 0.0367 0.0044 0.0829 0.0231 0.4982 0.1790 0.7763 0.2324 0.0370 -0.2297 93. (0.00026) RY ( 3) C 1 s( 40.75%)p 1.35( 55.13%)d 0.10( 4.11%) 0.0000 -0.0112 0.6261 -0.1241 0.0119 -0.6114 0.0046 -0.4016 -0.0028 0.1269 0.1721 -0.0323 -0.0071 -0.0609 0.0819 94. (0.00004) RY ( 4) C 1 s( 53.94%)p 0.71( 38.29%)d 0.14( 7.78%) 95. (0.00002) RY ( 5) C 1 s( 0.39%)p99.99( 45.85%)d99.99( 53.76%) 96. (0.00001) RY ( 6) C 1 s( 4.92%)p 0.62( 3.03%)d18.70( 92.05%) 97. (0.00000) RY ( 7) C 1 s( 85.42%)p 0.04( 3.41%)d 0.13( 11.17%) 98. (0.00000) RY ( 8) C 1 s( 9.16%)p 0.38( 3.52%)d 9.53( 87.32%) 99. (0.00000) RY ( 9) C 1 s( 0.46%)p46.39( 21.27%)d99.99( 78.27%) 100. (0.00000) RY (10) C 1 s( 4.60%)p 2.59( 11.92%)d18.16( 83.48%) 101. (0.00407) RY ( 1) C 2 s( 0.02%)p99.99( 92.67%)d99.99( 7.31%) 0.0000 0.0014 0.0049 0.0116 0.0068 0.3545 0.0066 0.8891 0.0009 -0.1020 0.2009 -0.0808 0.0197 0.1606 0.0050 102. (0.00272) RY ( 2) C 2 s( 1.35%)p62.62( 84.81%)d10.22( 13.84%) 0.0000 0.0055 0.1149 0.0178 0.0065 -0.3349 0.0010 0.2314 0.0251 0.8256 -0.1366 -0.3122 0.1451 -0.0276 0.0219 103. (0.00252) RY ( 3) C 2 s( 6.31%)p13.69( 86.41%)d 1.15( 7.28%) 0.0000 0.0101 0.2497 0.0251 0.0052 -0.7987 -0.0078 0.2890 -0.0133 -0.3773 -0.1128 0.1888 -0.0266 0.1538 -0.0017 104. (0.00036) RY ( 4) C 2 s( 9.73%)p 0.13( 1.29%)d 9.15( 88.98%) 0.0000 0.0012 0.3073 0.0530 0.0214 -0.0680 -0.0126 0.0874 -0.0012 -0.0027 0.3992 0.0156 -0.2569 -0.8056 -0.1236 105. (0.00020) RY ( 5) C 2 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 0.0000 0.0001 0.0070 -0.0019 0.0000 0.0020 0.0000 -0.0026 -0.0004 -0.0014 -0.1558 -0.3206 -0.8530 0.1360 0.3560 106. (0.00014) RY ( 6) C 2 s( 58.04%)p 0.07( 3.84%)d 0.66( 38.11%) 0.0000 0.0037 -0.5311 0.5462 -0.0068 -0.0319 -0.0112 0.1930 0.0010 0.0033 -0.4328 0.2349 -0.0317 -0.3578 0.0977 107. (0.00007) RY ( 7) C 2 s( 35.72%)p 0.19( 6.80%)d 1.61( 57.47%) 108. (0.00004) RY ( 8) C 2 s( 2.02%)p 8.07( 16.31%)d40.42( 81.67%) 109. (0.00000) RY ( 9) C 2 s( 49.57%)p 0.10( 5.01%)d 0.92( 45.42%) 110. (0.00000) RY (10) C 2 s( 37.30%)p 0.08( 3.01%)d 1.60( 59.69%) 111. (0.00451) RY ( 1) C 3 s( 2.26%)p39.92( 90.15%)d 3.36( 7.59%) 0.0000 0.0019 0.1498 -0.0112 0.0014 0.0436 0.0193 0.9187 -0.0047 -0.2352 -0.1030 0.0373 -0.0514 -0.2473 -0.0100 112. (0.00278) RY ( 2) C 3 s( 2.92%)p30.39( 88.64%)d 2.89( 8.44%) 0.0000 -0.0075 0.1679 -0.0305 -0.0053 -0.4154 -0.0045 -0.2152 -0.0261 -0.8166 0.0056 -0.2811 -0.0426 -0.0309 0.0505 113. (0.00145) RY ( 3) C 3 s( 0.90%)p99.99( 91.49%)d 8.50( 7.61%) 0.0000 0.0061 0.0944 0.0024 -0.0204 0.8731 0.0004 -0.1378 -0.0039 -0.3648 -0.2209 -0.0845 0.0702 0.1082 0.0596 114. (0.00033) RY ( 4) C 3 s( 82.59%)p 0.04( 3.01%)d 0.17( 14.40%) 0.0000 0.0014 0.8863 -0.2009 -0.0171 0.0540 0.0160 -0.0933 0.0015 0.1340 0.3197 0.1384 -0.0205 -0.0192 -0.1478 115. (0.00011) RY ( 5) C 3 s( 22.18%)p 0.26( 5.78%)d 3.25( 72.04%) 0.0000 0.0019 -0.1627 0.4419 -0.0237 0.2102 0.0078 -0.0569 0.0035 -0.0988 0.6852 -0.0273 -0.2421 -0.4376 -0.0024 116. (0.00007) RY ( 6) C 3 s( 6.03%)p 1.88( 11.33%)d13.70( 82.63%) 117. (0.00003) RY ( 7) C 3 s( 21.20%)p 0.30( 6.41%)d 3.42( 72.39%) 118. (0.00001) RY ( 8) C 3 s( 17.10%)p 0.06( 0.94%)d 4.79( 81.96%) 119. (0.00001) RY ( 9) C 3 s( 41.17%)p 0.05( 1.99%)d 1.38( 56.84%) 120. (0.00000) RY (10) C 3 s( 3.69%)p 0.14( 0.50%)d25.96( 95.81%) 121. (0.00453) RY ( 1) C 4 s( 0.02%)p99.99( 94.81%)d99.99( 5.17%) 0.0000 0.0001 0.0134 0.0063 -0.0186 -0.5886 0.0205 0.7619 0.0094 0.1423 -0.0227 -0.0795 0.1343 0.1123 0.1193 122. (0.00186) RY ( 2) C 4 s( 5.87%)p13.73( 80.59%)d 2.31( 13.54%) 0.0000 0.0005 0.2380 -0.0452 -0.0016 -0.6516 -0.0026 -0.5590 0.0060 0.2624 -0.1679 -0.1626 -0.1265 -0.1753 0.1846 123. (0.00056) RY ( 3) C 4 s( 36.15%)p 0.69( 25.05%)d 1.07( 38.81%) 0.0000 0.0049 0.6009 -0.0186 -0.0081 0.3898 -0.0019 0.1999 0.0192 0.2411 0.0435 -0.5549 -0.0451 -0.2111 0.1780 124. (0.00035) RY ( 4) C 4 s( 1.31%)p29.33( 38.54%)d45.77( 60.15%) 0.0000 -0.0093 -0.0538 0.1008 0.0094 -0.0896 -0.0041 0.0569 0.0152 -0.6114 -0.4038 -0.4585 -0.4393 0.1540 -0.1074 125. (0.00025) RY ( 5) C 4 s( 43.37%)p 0.33( 14.35%)d 0.97( 42.28%) 0.0000 -0.0020 0.6585 0.0038 -0.0083 -0.0604 -0.0178 0.1135 0.0025 -0.3558 -0.1206 0.6093 -0.1299 -0.1414 -0.0087 126. (0.00012) RY ( 6) C 4 s( 15.59%)p 0.87( 13.59%)d 4.54( 70.83%) 0.0000 -0.0059 -0.2340 0.3179 -0.0034 -0.0430 -0.0054 0.0329 0.0103 -0.3644 0.1327 -0.0537 0.2147 -0.6855 0.4144 127. (0.00005) RY ( 7) C 4 s( 14.44%)p 1.71( 24.63%)d 4.22( 60.92%) 128. (0.00001) RY ( 8) C 4 s( 15.50%)p 0.38( 5.84%)d 5.08( 78.66%) 129. (0.00000) RY ( 9) C 4 s( 2.92%)p 0.19( 0.56%)d33.04( 96.52%) 130. (0.00000) RY (10) C 4 s( 64.81%)p 0.04( 2.34%)d 0.51( 32.85%) 131. (0.00500) RY ( 1) C 5 s( 0.02%)p99.99( 95.11%)d99.99( 4.87%) 0.0000 -0.0021 0.0143 0.0019 0.0123 0.4460 -0.0268 -0.8572 -0.0064 -0.1284 -0.0461 -0.0603 0.1355 0.1279 0.0904 132. (0.00164) RY ( 2) C 5 s( 6.82%)p11.07( 75.47%)d 2.60( 17.71%) 0.0000 0.0080 0.2608 -0.0084 0.0025 0.7092 0.0038 0.4148 -0.0068 -0.2823 -0.1700 -0.1886 -0.0909 -0.2238 0.2329 133. (0.00048) RY ( 3) C 5 s( 54.68%)p 0.32( 17.44%)d 0.51( 27.88%) 0.0000 -0.0029 0.7364 -0.0677 0.0049 -0.3406 0.0038 -0.1741 -0.0213 0.1661 -0.0859 -0.4758 -0.1408 -0.0922 0.1292 134. (0.00037) RY ( 4) C 5 s( 1.42%)p32.68( 46.53%)d36.55( 52.04%) 0.0000 -0.0080 0.1176 0.0185 -0.0059 0.2633 0.0113 -0.0085 -0.0006 0.6291 -0.4355 0.3230 -0.3960 0.1901 -0.1831 135. (0.00025) RY ( 5) C 5 s( 30.81%)p 0.11( 3.28%)d 2.14( 65.91%) 0.0000 0.0054 0.5278 -0.1718 0.0118 -0.0388 0.0044 -0.0042 0.0110 -0.1761 0.1837 0.7550 0.1937 -0.0028 0.1334 136. (0.00012) RY ( 6) C 5 s( 6.63%)p 4.15( 27.50%)d 9.93( 65.86%) 0.0000 -0.0081 -0.1379 0.2174 0.0079 0.0406 0.0035 -0.0687 -0.0105 0.5181 0.1379 0.0855 0.2333 -0.5772 0.4947 137. (0.00003) RY ( 7) C 5 s( 14.66%)p 1.74( 25.56%)d 4.08( 59.78%) 138. (0.00001) RY ( 8) C 5 s( 6.10%)p 0.48( 2.94%)d14.91( 90.96%) 139. (0.00000) RY ( 9) C 5 s( 56.38%)p 0.03( 1.88%)d 0.74( 41.74%) 140. (0.00000) RY (10) C 5 s( 22.48%)p 0.20( 4.55%)d 3.25( 72.98%) 141. (0.00414) RY ( 1) C 6 s( 0.11%)p99.99( 92.66%)d66.89( 7.23%) 0.0000 -0.0055 0.0312 0.0088 0.0135 0.6033 0.0038 0.7473 0.0074 0.0629 0.1104 -0.1241 0.0414 0.2074 0.0036 142. (0.00356) RY ( 2) C 6 s( 0.38%)p99.99( 89.49%)d26.30( 10.12%) 0.0000 -0.0079 0.0608 -0.0097 0.0076 0.1656 0.0042 -0.2239 0.0234 0.9038 0.0062 -0.2495 0.1370 -0.1401 0.0226 143. (0.00255) RY ( 3) C 6 s( 5.85%)p15.03( 87.98%)d 1.05( 6.17%) 0.0000 0.0131 0.2405 0.0229 0.0051 -0.7141 -0.0086 0.5623 0.0042 0.2314 -0.2209 -0.0394 0.1021 0.0170 0.0255 144. (0.00048) RY ( 4) C 6 s( 56.78%)p 0.01( 0.30%)d 0.76( 42.91%) 0.0000 -0.0014 0.7521 -0.0470 0.0178 0.0429 -0.0128 -0.0070 -0.0053 -0.0246 0.3935 0.0631 -0.4220 -0.2901 -0.0898 145. (0.00027) RY ( 5) C 6 s( 12.19%)p 0.35( 4.30%)d 6.85( 83.51%) 0.0000 -0.0034 0.2975 -0.1828 -0.0084 0.1255 0.0125 -0.1639 -0.0037 0.0127 -0.6072 -0.1454 -0.4047 0.4988 0.1806 146. (0.00021) RY ( 6) C 6 s( 21.50%)p 0.11( 2.44%)d 3.54( 76.06%) 0.0000 -0.0030 0.3757 -0.2717 0.0040 0.0401 0.0097 -0.1506 -0.0013 0.0047 0.0927 0.3556 0.6104 0.4253 -0.2684 147. (0.00010) RY ( 7) C 6 s( 8.59%)p 1.55( 13.31%)d 9.09( 78.10%) 0.0000 -0.0003 0.2686 -0.1173 -0.0025 0.0901 -0.0017 -0.0559 0.0193 -0.3486 -0.2147 -0.6370 0.4483 -0.3484 0.0825 148. (0.00009) RY ( 8) C 6 s( 0.41%)p19.07( 7.86%)d99.99( 91.73%) 149. (0.00003) RY ( 9) C 6 s( 92.96%)p 0.02( 1.66%)d 0.06( 5.38%) 150. (0.00000) RY (10) C 6 s( 1.28%)p 0.13( 0.16%)d77.02( 98.56%) 151. (0.00575) RY ( 1) C 7 s( 1.41%)p65.92( 93.26%)d 3.76( 5.32%) 0.0000 -0.0010 0.1167 -0.0230 0.0059 0.0543 0.0194 0.9603 -0.0028 -0.0841 0.0466 0.0305 -0.0341 -0.2213 0.0010 152. (0.00237) RY ( 2) C 7 s( 0.01%)p 1.00( 95.21%)d 0.05( 4.78%) 0.0000 0.0001 -0.0059 0.0063 -0.0125 0.9696 0.0067 -0.0686 0.0030 -0.0843 -0.2022 0.0347 0.0191 -0.0722 -0.0114 153. (0.00074) RY ( 3) C 7 s( 0.05%)p99.99( 41.49%)d99.99( 58.45%) 0.0000 0.0003 -0.0117 0.0199 -0.0045 -0.0557 -0.0014 -0.0519 -0.0190 -0.6393 -0.0615 -0.7256 0.0889 -0.1301 0.1713 154. (0.00021) RY ( 4) C 7 s( 1.90%)p29.52( 56.22%)d21.98( 41.87%) 0.0000 -0.0004 -0.0868 0.1073 -0.0014 -0.0690 0.0011 -0.0676 0.0031 -0.7436 0.0883 0.5985 -0.1691 0.0421 -0.1494 155. (0.00017) RY ( 5) C 7 s( 86.52%)p 0.04( 3.55%)d 0.11( 9.92%) 0.0000 0.0038 0.9213 0.1282 0.0005 -0.0097 0.0278 -0.1852 -0.0023 -0.0192 0.1095 0.0587 -0.0458 -0.2856 0.0119 156. (0.00007) RY ( 6) C 7 s( 62.27%)p 0.04( 2.45%)d 0.57( 35.28%) 157. (0.00005) RY ( 7) C 7 s( 4.77%)p 1.04( 4.98%)d18.94( 90.26%) 158. (0.00001) RY ( 8) C 7 s( 40.91%)p 0.06( 2.63%)d 1.38( 56.46%) 159. (0.00001) RY ( 9) C 7 s( 0.02%)p22.80( 0.42%)d99.99( 99.56%) 160. (0.00000) RY (10) C 7 s( 2.15%)p 0.01( 0.02%)d45.59( 97.84%) 161. (0.00580) RY ( 1) C 8 s( 0.86%)p99.99( 94.99%)d 4.81( 4.15%) 0.0000 -0.0041 0.0919 -0.0121 -0.0022 -0.5445 -0.0173 -0.7897 0.0023 0.1718 0.0143 0.0250 -0.0251 -0.1998 -0.0079 162. (0.00386) RY ( 2) C 8 s( 0.04%)p99.99( 97.81%)d50.50( 2.14%) 0.0000 0.0118 0.0018 0.0168 0.0128 -0.8151 0.0041 0.5569 -0.0021 0.0590 -0.1321 0.0010 0.0258 0.0576 -0.0021 163. (0.00084) RY ( 3) C 8 s( 0.01%)p 1.00( 12.80%)d 6.81( 87.19%) 0.0000 0.0001 0.0095 -0.0001 -0.0032 -0.0557 -0.0025 -0.0376 -0.0205 -0.3508 0.0741 0.8832 -0.1451 0.1459 -0.2096 164. (0.00039) RY ( 4) C 8 s( 89.89%)p 0.03( 2.28%)d 0.09( 7.83%) 0.0000 0.0047 0.9481 0.0081 0.0011 0.0557 -0.0306 0.1354 0.0035 -0.0209 0.1129 0.0194 -0.0406 -0.2517 0.0133 165. (0.00011) RY ( 5) C 8 s( 50.47%)p 0.03( 1.34%)d 0.95( 48.19%) 0.0000 -0.0030 -0.2018 0.6812 0.0059 -0.0304 -0.0123 0.1090 0.0004 -0.0190 0.5020 -0.0227 -0.1524 -0.4408 -0.1087 166. (0.00007) RY ( 6) C 8 s( 1.92%)p 1.26( 2.41%)d49.93( 95.68%) 167. (0.00005) RY ( 7) C 8 s( 0.03%)p99.99( 82.79%)d99.99( 17.18%) 168. (0.00001) RY ( 8) C 8 s( 50.59%)p 0.04( 1.99%)d 0.94( 47.42%) 169. (0.00000) RY ( 9) C 8 s( 6.16%)p 0.02( 0.10%)d15.22( 93.74%) 170. (0.00000) RY (10) C 8 s( 0.05%)p77.29( 3.75%)d99.99( 96.20%) 171. (0.00469) RY ( 1) C 9 s( 3.17%)p28.76( 91.25%)d 1.76( 5.57%) 0.0000 0.0049 0.1772 -0.0178 0.0016 0.4028 0.0167 0.8521 -0.0021 -0.1547 0.0253 0.0308 -0.0298 -0.2307 -0.0044 172. (0.00257) RY ( 2) C 9 s( 4.67%)p19.57( 91.36%)d 0.85( 3.97%) 0.0000 -0.0085 0.1951 -0.0924 0.0152 -0.8555 -0.0077 0.4175 -0.0014 0.0844 0.1188 -0.0344 0.0014 0.1559 0.0128 173. (0.00089) RY ( 3) C 9 s( 0.01%)p 1.00( 96.47%)d 0.04( 3.52%) 0.0000 0.0000 0.0077 -0.0014 -0.0022 -0.1454 -0.0015 -0.1075 -0.0138 -0.9653 -0.0341 -0.1277 -0.1199 -0.0039 0.0582 174. (0.00063) RY ( 4) C 9 s( 89.09%)p 0.07( 6.14%)d 0.05( 4.76%) 0.0000 0.0077 0.9425 -0.0504 -0.0153 0.1341 0.0116 -0.2073 0.0011 0.0105 -0.1243 0.0006 0.0456 0.1700 0.0346 175. (0.00020) RY ( 5) C 9 s( 0.00%)p 1.00( 2.00%)d49.11( 98.00%) 0.0000 0.0000 0.0022 0.0020 -0.0013 0.0207 -0.0008 0.0138 -0.0083 0.1388 -0.1061 -0.9395 0.0047 -0.1471 0.2540 176. (0.00014) RY ( 6) C 9 s( 18.42%)p 0.17( 3.14%)d 4.26( 78.44%) 0.0000 -0.0014 0.1896 0.3850 -0.0142 -0.0696 0.0235 -0.1586 -0.0004 0.0265 0.7011 -0.0143 -0.1742 -0.5089 -0.0567 177. (0.00002) RY ( 7) C 9 s( 33.52%)p 0.14( 4.69%)d 1.84( 61.79%) 178. (0.00001) RY ( 8) C 9 s( 43.88%)p 0.08( 3.46%)d 1.20( 52.66%) 179. (0.00000) RY ( 9) C 9 s( 0.00%)p 1.00( 1.57%)d62.74( 98.43%) 180. (0.00000) RY (10) C 9 s( 7.27%)p 0.02( 0.13%)d12.73( 92.60%) 181. (0.01673) RY ( 1) C 10 s( 12.92%)p 6.72( 86.89%)d 0.01( 0.19%) 0.0000 0.0509 0.3541 0.0351 0.0222 -0.1087 0.0559 -0.9163 -0.0095 0.1173 0.0230 0.0003 -0.0089 -0.0346 -0.0089 182. (0.00588) RY ( 2) C 10 s( 0.20%)p99.99( 64.05%)d99.99( 35.75%) 0.0000 0.0081 -0.0159 0.0405 0.0172 -0.7856 0.0018 0.1082 -0.0027 0.1068 0.5404 -0.0871 -0.0503 0.2320 0.0392 183. (0.00216) RY ( 3) C 10 s( 0.00%)p 1.00( 40.23%)d 1.49( 59.77%) 0.0000 0.0001 0.0024 0.0002 0.0082 0.0869 0.0064 0.0699 0.0563 0.6218 -0.1387 -0.1601 -0.7181 0.0515 0.1858 184. (0.00191) RY ( 4) C 10 s( 1.44%)p24.34( 35.10%)d44.02( 63.46%) 0.0000 0.0063 0.1185 0.0184 -0.0220 -0.5771 0.0144 0.1126 0.0010 0.0679 -0.7542 0.1132 0.0979 -0.2058 -0.0307 185. (0.00081) RY ( 5) C 10 s( 0.00%)p 1.00( 30.19%)d 2.31( 69.81%) 0.0000 0.0000 -0.0003 0.0004 0.0001 0.0823 0.0001 0.0593 0.0001 0.5400 0.1223 0.7469 0.2355 0.0912 -0.2483 186. (0.00069) RY ( 6) C 10 s( 33.49%)p 0.13( 4.35%)d 1.86( 62.16%) 0.0000 0.0018 0.5714 -0.0916 0.0082 0.1064 0.0455 0.1694 -0.0063 -0.0361 -0.1776 -0.1011 0.1064 0.7538 -0.0176 187. (0.00016) RY ( 7) C 10 s( 73.19%)p 0.04( 3.11%)d 0.32( 23.70%) 0.0000 0.0075 -0.4759 0.7108 0.0019 0.0086 -0.0011 -0.1752 -0.0002 0.0193 -0.2019 -0.0745 0.0559 0.4182 -0.1126 188. (0.00013) RY ( 8) C 10 s( 74.55%)p 0.09( 6.53%)d 0.25( 18.92%) 0.0000 -0.0192 0.5496 0.6657 -0.0048 0.0663 -0.0054 0.2440 0.0013 -0.0364 0.1735 -0.0094 -0.0961 -0.3517 -0.1614 189. (0.00003) RY ( 9) C 10 s( 0.00%)p 1.00( 29.80%)d 2.36( 70.20%) 190. (0.00000) RY (10) C 10 s( 4.34%)p 0.03( 0.12%)d22.02( 95.54%) 191. (0.00201) RY ( 1) C 11 s( 0.22%)p99.99( 94.64%)d23.14( 5.14%) 0.0000 -0.0053 0.0365 -0.0293 0.0164 0.6259 0.0088 0.7238 -0.0034 -0.1743 -0.0813 0.0495 -0.0029 -0.2029 0.0345 192. (0.00065) RY ( 2) C 11 s( 35.51%)p 1.43( 50.87%)d 0.38( 13.62%) 0.0000 -0.0101 0.5958 0.0055 -0.0052 0.5647 0.0049 -0.4341 0.0002 -0.0371 -0.0823 -0.0441 0.0513 0.3533 0.0003 193. (0.00029) RY ( 3) C 11 s( 0.00%)p 1.00( 37.90%)d 1.64( 62.10%) 0.0000 0.0000 0.0002 0.0000 0.0026 0.0908 0.0019 0.0673 0.0173 0.6049 0.0532 -0.4131 0.6552 -0.1338 -0.0187 194. (0.00008) RY ( 4) C 11 s( 20.03%)p 2.22( 44.40%)d 1.78( 35.57%) 195. (0.00002) RY ( 5) C 11 s( 0.00%)p 1.00( 27.91%)d 2.58( 72.08%) 196. (0.00002) RY ( 6) C 11 s( 15.46%)p 0.31( 4.79%)d 5.16( 79.75%) 197. (0.00001) RY ( 7) C 11 s( 53.89%)p 0.01( 0.33%)d 0.85( 45.77%) 198. (0.00000) RY ( 8) C 11 s( 69.23%)p 0.07( 4.86%)d 0.37( 25.91%) 199. (0.00000) RY ( 9) C 11 s( 0.01%)p 1.00( 34.28%)d 1.92( 65.71%) 200. (0.00000) RY (10) C 11 s( 5.67%)p 0.05( 0.29%)d16.60( 94.04%) 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 7.15( 0.96%) 0.0000 -0.0005 0.0347 -0.0118 0.0080 -0.9647 -0.0017 0.2083 -0.0010 0.1220 -0.0901 0.0176 0.0124 -0.0307 0.0093 205. (0.00042) RY ( 2) O 15 s( 0.00%)p 1.00( 94.38%)d 0.06( 5.62%) 0.0000 0.0000 0.0007 -0.0002 -0.0032 -0.1434 -0.0024 -0.1055 -0.0215 -0.9548 -0.0417 -0.1664 -0.1457 -0.0097 0.0741 206. (0.00015) RY ( 3) O 15 s( 42.50%)p 0.92( 39.23%)d 0.43( 18.28%) 0.0000 0.0142 0.6109 -0.2270 -0.0090 -0.0813 -0.0353 -0.6147 0.0053 0.0805 -0.2438 0.0251 0.1011 0.2970 0.1557 207. (0.00004) RY ( 4) O 15 s( 41.47%)p 0.54( 22.60%)d 0.87( 35.94%) 208. (0.00002) RY ( 5) O 15 s( 82.43%)p 0.04( 2.92%)d 0.18( 14.65%) 209. (0.00001) RY ( 6) O 15 s( 11.77%)p 2.33( 27.40%)d 5.17( 60.82%) 210. (0.00001) RY ( 7) O 15 s( 0.00%)p 1.00( 1.26%)d78.55( 98.74%) 211. (0.00000) RY ( 8) O 15 s( 15.15%)p 0.51( 7.71%)d 5.09( 77.14%) 212. (0.00000) RY ( 9) O 15 s( 0.00%)p 1.00( 4.64%)d20.57( 95.36%) 213. (0.00000) RY (10) O 15 s( 6.56%)p 0.26( 1.73%)d13.97( 91.70%) 214. (0.00107) RY ( 1) H 16 s(100.00%) -0.0026 1.0000 215. (0.00247) RY ( 1) H 17 s(100.00%) -0.0053 1.0000 216. (0.00138) RY ( 1) H 18 s(100.00%) -0.0028 1.0000 217. (0.00240) RY ( 1) C 19 s( 0.24%)p99.99( 92.76%)d29.79( 7.00%) 0.0000 -0.0046 0.0478 0.0066 0.0224 0.9542 0.0002 0.0420 -0.0024 -0.1219 -0.2533 0.0302 0.0465 -0.0408 0.0337 218. (0.00054) RY ( 2) C 19 s( 0.14%)p99.99( 33.92%)d99.99( 65.94%) 0.0000 -0.0013 0.0373 -0.0001 -0.0028 -0.0808 -0.0046 0.0509 -0.0197 -0.5742 0.0941 -0.2550 0.7513 -0.0893 -0.1139 219. (0.00035) RY ( 3) C 19 s( 24.39%)p 3.00( 73.25%)d 0.10( 2.36%) 0.0000 -0.0142 0.4887 0.0693 0.0036 -0.0538 -0.0150 0.8539 0.0036 0.0165 0.0400 0.0269 -0.0768 -0.1129 0.0515 220. (0.00005) RY ( 4) C 19 s( 67.69%)p 0.38( 25.60%)d 0.10( 6.71%) 221. (0.00002) RY ( 5) C 19 s( 9.79%)p 2.07( 20.28%)d 7.15( 69.93%) 222. (0.00001) RY ( 6) C 19 s( 13.71%)p 1.12( 15.36%)d 5.17( 70.93%) 223. (0.00001) RY ( 7) C 19 s( 2.25%)p13.74( 30.97%)d29.63( 66.78%) 224. (0.00000) RY ( 8) C 19 s( 31.27%)p 0.08( 2.47%)d 2.12( 66.26%) 225. (0.00000) RY ( 9) C 19 s( 46.64%)p 0.07( 3.25%)d 1.07( 50.11%) 226. (0.00000) RY (10) C 19 s( 3.92%)p 0.61( 2.41%)d23.89( 93.67%) 227. (0.00060) RY ( 1) H 20 s(100.00%) -0.0004 1.0000 228. (0.00091) RY ( 1) H 21 s(100.00%) -0.0014 1.0000 229. (0.00113) RY ( 1) H 22 s(100.00%) -0.0018 1.0000 230. (0.00192) RY ( 1) H 23 s(100.00%) -0.0035 1.0000 231. (0.00149) RY ( 1) H 24 s(100.00%) -0.0024 1.0000 232. (0.00174) RY ( 1) H 25 s(100.00%) -0.0031 1.0000 233. (0.00118) RY ( 1) H 26 s(100.00%) -0.0019 1.0000 234. (0.00147) RY ( 1) H 27 s(100.00%) -0.0028 1.0000 235. (0.00237) RY ( 1) C 28 s( 0.40%)p99.99( 91.34%)d20.57( 8.26%) 0.0000 -0.0038 0.0629 -0.0069 0.0206 0.8933 0.0041 0.3017 -0.0028 -0.1549 -0.2620 0.0458 0.0568 0.0882 0.0292 236. (0.00052) RY ( 2) C 28 s( 0.05%)p99.99( 27.68%)d99.99( 72.27%) 0.0000 -0.0009 0.0230 -0.0032 0.0027 0.0366 0.0035 0.1439 0.0223 0.5042 0.0057 0.4628 -0.6771 0.1694 0.1459 237. (0.00032) RY ( 3) C 28 s( 27.60%)p 2.53( 69.88%)d 0.09( 2.52%) 0.0000 -0.0128 0.5180 -0.0865 0.0061 -0.3114 -0.0126 0.7631 0.0004 -0.1389 -0.0107 0.0002 0.0336 -0.1471 0.0482 238. (0.00005) RY ( 4) C 28 s( 65.89%)p 0.43( 28.28%)d 0.09( 5.83%) 239. (0.00003) RY ( 5) C 28 s( 0.25%)p99.99( 60.78%)d99.99( 38.97%) 240. (0.00001) RY ( 6) C 28 s( 21.04%)p 0.23( 4.94%)d 3.52( 74.02%) 241. (0.00000) RY ( 7) C 28 s( 19.52%)p 0.13( 2.58%)d 3.99( 77.90%) 242. (0.00000) RY ( 8) C 28 s( 7.07%)p 1.25( 8.87%)d11.89( 84.06%) 243. (0.00000) RY ( 9) C 28 s( 56.34%)p 0.08( 4.73%)d 0.69( 38.93%) 244. (0.00000) RY (10) C 28 s( 1.85%)p 0.66( 1.21%)d52.47( 96.94%) 245. (0.00067) RY ( 1) H 29 s(100.00%) -0.0005 1.0000 246. (0.00121) RY ( 1) H 30 s(100.00%) -0.0020 1.0000 247. (0.00117) RY ( 1) H 31 s(100.00%) -0.0019 1.0000 248. (0.00084) RY ( 1) H 32 s(100.00%) -0.0007 1.0000 249. (0.00125) RY ( 1) H 33 s(100.00%) -0.0021 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 -- -- 98.0 77.4 -- -- -- -- 16. LP ( 2) O 15 -- -- 83.0 167.7 -- -- -- -- 17. BD ( 1) C 1- C 2 101.3 37.6 -- -- -- 78.6 218.9 1.2 21. BD ( 1) C 2- C 3 92.0 338.5 91.1 339.2 1.1 87.4 156.8 1.8 22. BD ( 2) C 2- C 3 92.0 338.5 167.9 249.7 87.8 167.0 230.2 88.0 23. BD ( 1) C 2- C 28 98.7 104.4 99.0 102.5 1.9 -- -- -- 24. BD ( 1) C 3- C 4 100.2 29.5 101.3 31.6 2.3 -- -- -- 26. BD ( 1) C 4- C 5 37.6 358.1 -- -- -- 143.6 176.6 1.6 29. BD ( 1) C 5- C 6 99.6 25.0 -- -- -- 79.6 205.7 1.1 32. BD ( 1) C 6- C 7 93.2 324.7 -- -- -- 87.0 143.1 1.6 33. BD ( 2) C 6- C 7 93.2 324.7 170.1 223.6 88.8 169.4 212.9 89.2 34. BD ( 1) C 6- C 19 96.1 89.7 96.5 88.2 1.5 -- -- -- 35. BD ( 1) C 7- C 8 100.0 17.6 100.1 19.5 1.9 -- -- -- 37. BD ( 1) C 8- C 9 93.0 322.1 92.6 320.5 1.7 -- -- -- 38. BD ( 2) C 8- C 9 93.0 322.1 10.8 31.3 89.1 169.3 211.4 89.2 40. BD ( 1) C 9- C 10 100.2 20.9 -- -- -- 79.9 199.4 1.5 42. BD ( 1) C 10- C 11 92.0 317.4 92.5 319.9 2.5 -- -- -- 44. BD ( 2) C 10- O 15 97.8 79.3 12.0 42.6 88.1 169.0 218.6 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 1.18 0.93 0.030 15. LP ( 1) O 15 181. RY ( 1) C 10 11.41 1.34 0.110 15. LP ( 1) O 15 208. RY ( 5) O 15 0.54 3.19 0.037 16. LP ( 2) O 15 76. BD*( 1) C 8- H 17 0.56 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 1.84 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 1.30 0.99 0.032 17. BD ( 1) C 1- C 2 111. RY ( 1) C 3 1.59 1.72 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 3.22 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 1.29 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 0.57 1.37 0.025 20. BD ( 1) C 1- H 34 58. BD*( 1) C 2- C 3 1.37 1.16 0.036 20. BD ( 1) C 1- H 34 59. BD*( 2) C 2- C 3 3.65 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 1.72 1.05 0.038 21. BD ( 1) C 2- C 3 62. BD*( 1) C 3- H 27 1.35 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 1.56 1.66 0.045 21. BD ( 1) C 2- C 3 235. RY ( 1) C 28 0.52 1.45 0.024 22. BD ( 2) C 2- C 3 56. BD*( 1) C 1- H 33 2.80 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 3.22 0.62 0.040 22. BD ( 2) C 2- C 3 64. BD*( 1) C 4- H 25 2.29 0.70 0.036 22. BD ( 2) C 2- C 3 89. BD*( 1) C 28- H 30 2.46 0.70 0.037 22. BD ( 2) C 2- C 3 90. BD*( 1) C 28- H 31 2.48 0.70 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 2.26 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 1.13 1.72 0.039 24. BD ( 1) C 3- C 4 54. BD*( 1) C 1- C 2 3.02 0.95 0.048 24. BD ( 1) C 3- C 4 58. BD*( 1) C 2- C 3 2.01 1.22 0.044 24. BD ( 1) C 3- C 4 63. BD*( 1) C 4- C 5 0.55 0.89 0.020 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 1.81 0.95 0.037 24. BD ( 1) C 3- C 4 101. RY ( 1) C 2 2.65 1.74 0.061 24. BD ( 1) C 3- C 4 132. RY ( 2) C 5 1.20 1.54 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 0.99 1.16 0.030 25. BD ( 1) C 3- H 27 60. BD*( 1) C 2- C 28 6.15 0.89 0.066 25. BD ( 1) C 3- H 27 65. BD*( 1) C 4- H 26 2.14 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 0.74 1.52 0.030 26. BD ( 1) C 4- C 5 58. BD*( 1) C 2- C 3 0.89 1.19 0.029 26. BD ( 1) C 4- C 5 59. BD*( 2) C 2- C 3 2.67 0.57 0.035 26. BD ( 1) C 4- C 5 61. BD*( 1) C 3- C 4 0.52 0.95 0.020 26. BD ( 1) C 4- C 5 69. BD*( 1) C 6- C 7 0.68 1.16 0.025 26. BD ( 1) C 4- C 5 70. BD*( 2) C 6- C 7 3.06 0.56 0.037 26. BD ( 1) C 4- C 5 112. RY ( 2) C 3 1.35 1.34 0.038 26. BD ( 1) C 4- C 5 142. RY ( 2) C 6 1.37 1.39 0.039 27. BD ( 1) C 4- H 25 58. BD*( 1) C 2- C 3 1.76 1.15 0.040 27. BD ( 1) C 4- H 25 59. BD*( 2) C 2- C 3 3.27 0.53 0.037 27. BD ( 1) C 4- H 25 67. BD*( 1) C 5- H 23 2.42 0.90 0.042 27. BD ( 1) C 4- H 25 131. RY ( 1) C 5 0.75 1.53 0.030 28. BD ( 1) C 4- H 26 62. BD*( 1) C 3- H 27 2.73 0.94 0.045 28. BD ( 1) C 4- H 26 68. BD*( 1) C 5- H 24 2.16 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 0.74 1.54 0.030 29. BD ( 1) C 5- C 6 61. BD*( 1) C 3- C 4 1.38 0.97 0.033 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 1.60 1.19 0.039 29. BD ( 1) C 5- C 6 72. BD*( 1) C 7- C 8 3.36 1.06 0.053 29. BD ( 1) C 5- C 6 85. BD*( 1) C 19- H 20 1.18 1.00 0.031 29. BD ( 1) C 5- C 6 122. RY ( 2) C 4 1.13 1.48 0.036 29. BD ( 1) C 5- C 6 151. RY ( 1) C 7 1.48 1.74 0.045 29. BD ( 1) C 5- C 6 152. RY ( 2) C 7 0.57 1.44 0.026 29. BD ( 1) C 5- C 6 217. RY ( 1) C 19 0.91 1.36 0.031 30. BD ( 1) C 5- H 23 64. BD*( 1) C 4- H 25 2.34 0.91 0.041 30. BD ( 1) C 5- H 23 69. BD*( 1) C 6- C 7 1.70 1.12 0.039 30. BD ( 1) C 5- H 23 70. BD*( 2) C 6- C 7 3.22 0.52 0.036 30. BD ( 1) C 5- H 23 121. RY ( 1) C 4 0.96 1.52 0.034 31. BD ( 1) C 5- H 24 65. BD*( 1) C 4- H 26 2.37 0.92 0.042 31. BD ( 1) C 5- H 24 71. BD*( 1) C 6- C 19 3.43 0.88 0.049 31. BD ( 1) C 5- H 24 121. RY ( 1) C 4 0.58 1.52 0.027 31. BD ( 1) C 5- H 24 143. RY ( 3) C 6 0.67 1.45 0.028 32. BD ( 1) C 6- C 7 66. BD*( 1) C 5- C 6 1.42 1.03 0.034 32. BD ( 1) C 6- C 7 71. BD*( 1) C 6- C 19 1.51 1.03 0.035 32. BD ( 1) C 6- C 7 72. BD*( 1) C 7- C 8 2.18 1.13 0.044 32. BD ( 1) C 6- C 7 73. BD*( 1) C 7- H 18 1.46 1.07 0.035 32. BD ( 1) C 6- C 7 74. BD*( 1) C 8- C 9 1.02 1.26 0.032 32. BD ( 1) C 6- C 7 131. RY ( 1) C 5 1.25 1.68 0.041 32. BD ( 1) C 6- C 7 161. RY ( 1) C 8 1.00 1.78 0.038 32. BD ( 1) C 6- C 7 162. RY ( 2) C 8 1.27 1.51 0.039 33. BD ( 2) C 6- C 7 63. BD*( 1) C 4- C 5 3.49 0.62 0.042 33. BD ( 2) C 6- C 7 67. BD*( 1) C 5- H 23 2.20 0.70 0.035 33. BD ( 2) C 6- C 7 75. BD*( 2) C 8- C 9 18.47 0.31 0.067 33. BD ( 2) C 6- C 7 86. BD*( 1) C 19- H 21 2.53 0.70 0.038 33. BD ( 2) C 6- C 7 87. BD*( 1) C 19- H 22 2.17 0.70 0.035 33. BD ( 2) C 6- C 7 163. RY ( 3) C 8 0.86 2.03 0.037 34. BD ( 1) C 6- C 19 68. BD*( 1) C 5- H 24 1.00 0.99 0.028 34. BD ( 1) C 6- C 19 69. BD*( 1) C 6- C 7 1.60 1.20 0.039 34. BD ( 1) C 6- C 19 73. BD*( 1) C 7- H 18 2.29 1.00 0.043 34. BD ( 1) C 6- C 19 86. BD*( 1) C 19- H 21 0.52 0.98 0.020 34. BD ( 1) C 6- C 19 131. RY ( 1) C 5 1.10 1.61 0.038 34. BD ( 1) C 6- C 19 151. RY ( 1) C 7 0.72 1.75 0.032 34. BD ( 1) C 6- C 19 152. RY ( 2) C 7 0.54 1.45 0.025 35. BD ( 1) C 7- C 8 66. BD*( 1) C 5- C 6 2.62 0.99 0.045 35. BD ( 1) C 7- C 8 69. BD*( 1) C 6- C 7 2.16 1.22 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 1.78 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 2.56 1.78 0.060 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 69. BD*( 1) C 6- C 7 1.05 1.13 0.031 36. BD ( 1) C 7- H 18 71. BD*( 1) C 6- C 19 5.57 0.89 0.063 36. BD ( 1) C 7- H 18 76. BD*( 1) C 8- H 17 2.90 0.96 0.047 36. BD ( 1) C 7- H 18 141. RY ( 1) C 6 1.12 1.69 0.039 36. BD ( 1) C 7- H 18 162. RY ( 2) C 8 0.75 1.38 0.029 37. BD ( 1) C 8- C 9 69. BD*( 1) C 6- C 7 1.51 1.26 0.039 37. BD ( 1) C 8- C 9 72. BD*( 1) C 7- C 8 1.72 1.13 0.039 37. BD ( 1) C 8- C 9 76. BD*( 1) C 8- H 17 1.36 1.09 0.034 37. BD ( 1) C 8- C 9 77. BD*( 1) C 9- C 10 1.37 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 1.86 1.81 0.052 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 13.74 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 0.96 1.67 0.036 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 2.69 0.94 0.045 39. BD ( 1) C 8- H 17 74. BD*( 1) C 8- C 9 0.76 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 4.39 0.95 0.058 39. BD ( 1) C 8- H 17 85. BD*( 1) C 19- H 20 0.54 0.94 0.020 39. BD ( 1) C 8- H 17 151. RY ( 1) C 7 0.60 1.68 0.028 39. BD ( 1) C 8- H 17 171. RY ( 1) C 9 0.64 1.66 0.029 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 2.44 1.74 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 3.48 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 0.85 1.66 0.033 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 0.75 1.73 0.032 42. BD ( 1) C 10- C 11 172. RY ( 2) C 9 1.05 1.46 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 4.48 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 0.61 1.01 0.022 45. BD ( 1) C 11- H 12 77. BD*( 1) C 9- C 10 3.10 0.93 0.048 45. BD ( 1) C 11- H 12 80. BD*( 1) C 10- O 15 1.01 1.08 0.029 46. BD ( 1) C 11- H 13 80. BD*( 1) C 10- O 15 1.52 1.08 0.036 46. BD ( 1) C 11- H 13 81. BD*( 2) C 10- O 15 4.87 0.51 0.044 47. BD ( 1) C 11- H 14 80. BD*( 1) C 10- O 15 1.53 1.08 0.036 47. BD ( 1) C 11- H 14 81. BD*( 2) C 10- O 15 4.86 0.51 0.044 48. BD ( 1) C 19- H 20 66. BD*( 1) C 5- C 6 3.19 0.90 0.048 48. BD ( 1) C 19- H 20 143. RY ( 3) C 6 0.69 1.46 0.028 49. BD ( 1) C 19- H 21 69. BD*( 1) C 6- C 7 1.38 1.13 0.035 49. BD ( 1) C 19- H 21 70. BD*( 2) C 6- C 7 4.38 0.53 0.043 49. BD ( 1) C 19- H 21 142. RY ( 2) C 6 0.50 1.36 0.023 50. BD ( 1) C 19- H 22 69. BD*( 1) C 6- C 7 1.76 1.13 0.040 50. BD ( 1) C 19- H 22 70. BD*( 2) C 6- C 7 3.97 0.53 0.041 50. BD ( 1) C 19- H 22 142. RY ( 2) C 6 0.65 1.36 0.027 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 0.66 0.93 0.022 51. BD ( 1) C 28- H 29 103. RY ( 3) C 2 0.62 1.41 0.026 52. BD ( 1) C 28- H 30 58. BD*( 1) C 2- C 3 1.57 1.16 0.038 52. BD ( 1) C 28- H 30 59. BD*( 2) C 2- C 3 3.89 0.54 0.041 53. BD ( 1) C 28- H 31 58. BD*( 1) C 2- C 3 1.55 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 0.70 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 -10.18062 2. CR ( 1) C 2 2.00000 -10.19370 3. CR ( 1) C 3 2.00000 -10.17908 4. CR ( 1) C 4 1.99999 -10.19145 5. CR ( 1) C 5 1.99999 -10.19305 6. CR ( 1) C 6 2.00000 -10.21072 7. CR ( 1) C 7 2.00000 -10.19050 8. CR ( 1) C 8 2.00000 -10.20128 9. CR ( 1) C 9 2.00000 -10.18452 10. CR ( 1) C 10 2.00000 -10.26162 11. CR ( 1) C 11 1.99999 -10.17998 12. CR ( 1) O 15 2.00000 -19.11868 13. CR ( 1) C 19 1.99999 -10.18958 14. CR ( 1) C 28 1.99999 -10.18291 15. LP ( 1) O 15 1.97819 -0.52897 181(v),77(v),79(v),208(g) 16. LP ( 2) O 15 1.88764 -0.23743 79(v),77(v),184(v),182(v) 76(r) 17. BD ( 1) C 1- C 2 1.98111 -0.52244 61(v),58(g),111(v),88(v) 235(v) 18. BD ( 1) C 1- H 32 1.99060 -0.46554 60(v),103(v) 19. BD ( 1) C 1- H 33 1.98194 -0.46319 59(v),58(v),102(v) 20. BD ( 1) C 1- H 34 1.98196 -0.46307 59(v),58(v) 21. BD ( 1) C 2- C 3 1.98260 -0.60208 60(g),61(g),121(v),54(g) 62(g),91(v),235(v) 22. BD ( 2) C 2- C 3 1.94196 -0.25254 63(v),56(v),57(v),90(v) 89(v),64(v) 23. BD ( 1) C 2- C 28 1.98263 -0.52697 62(v),58(g),55(v),111(v) 91(v) 24. BD ( 1) C 3- C 4 1.97992 -0.52444 54(v),101(v),58(g),66(v) 132(v),64(g),63(g) 25. BD ( 1) C 3- H 27 1.97680 -0.46378 60(v),65(v),101(v),58(g) 121(v),54(v) 26. BD ( 1) C 4- C 5 1.96480 -0.50190 70(v),59(v),142(v),112(v) 58(v),69(v),61(g) 27. BD ( 1) C 4- H 25 1.97401 -0.45816 59(v),67(v),58(v),131(v) 28. BD ( 1) C 4- H 26 1.98114 -0.46668 62(v),68(v),131(v),88(r) 29. BD ( 1) C 5- C 6 1.97643 -0.53089 72(v),69(g),151(v),61(v) 85(v),122(v),217(v),152(v) 63(g) 30. BD ( 1) C 5- H 23 1.97359 -0.46226 70(v),64(v),69(v),121(v) 31. BD ( 1) C 5- H 24 1.98188 -0.46470 71(v),65(v),143(v),121(v) 32. BD ( 1) C 6- C 7 1.98178 -0.60896 72(g),71(g),73(g),66(g) 162(v),131(v),74(v),161(v) 33. BD ( 2) C 6- C 7 1.84458 -0.25899 75(v),63(v),86(v),67(v) 87(v),163(v) 34. BD ( 1) C 6- C 19 1.98280 -0.53942 73(v),69(g),131(v),68(v) 151(v),152(v),86(g) 35. BD ( 1) C 7- C 8 1.98010 -0.56616 66(v),141(v),77(v),69(g) 171(v),74(g),76(g),73(g) 36. BD ( 1) C 7- H 18 1.97721 -0.47470 71(v),76(v),141(v),69(g) 162(v) 37. BD ( 1) C 8- C 9 1.98335 -0.60499 181(v),151(v),72(g),69(v) 78(g),77(g),79(v),76(g) 38. BD ( 2) C 8- C 9 1.83022 -0.25860 81(v),70(v),153(v),183(v) 39. BD ( 1) C 8- H 17 1.97548 -0.47784 78(v),73(v),74(g),171(v) 151(v),85(r),77(v) 40. BD ( 1) C 9- C 10 1.98444 -0.56422 72(v),161(v),74(g),191(v) 82(v),204(v) 41. BD ( 1) C 9- H 16 1.98219 -0.48442 76(v),80(v),161(v),74(g) 42. BD ( 1) C 10- C 11 1.99137 -0.54365 74(v),172(v),204(v),171(v) 43. BD ( 1) C 10- O 15 1.99628 -0.87758 78(v),77(g) 44. BD ( 2) C 10- O 15 1.97355 -0.35045 75(v),83(v),84(v),173(v) 45. BD ( 1) C 11- H 12 1.99071 -0.46692 77(v),80(v) 46. BD ( 1) C 11- H 13 1.97536 -0.47230 81(v),80(v) 47. BD ( 1) C 11- H 14 1.97537 -0.47232 81(v),80(v) 48. BD ( 1) C 19- H 20 1.98957 -0.47580 66(v),143(v) 49. BD ( 1) C 19- H 21 1.97619 -0.47250 70(v),69(v),142(v) 50. BD ( 1) C 19- H 22 1.97812 -0.47140 70(v),69(v),142(v) 51. BD ( 1) C 28- H 29 1.98966 -0.47030 54(v),65(r),103(v) 52. BD ( 1) C 28- H 30 1.98084 -0.46461 59(v),58(v) 53. BD ( 1) C 28- H 31 1.98093 -0.46488 59(v),58(v),102(v) ------ non-Lewis ---------------------------------- 54. BD*( 1) C 1- C 2 0.01578 0.42636 55. BD*( 1) C 1- H 32 0.00526 0.45853 56. BD*( 1) C 1- H 33 0.01055 0.44475 57. BD*( 1) C 1- H 34 0.01057 0.44505 58. BD*( 1) C 2- C 3 0.01837 0.69299 59. BD*( 2) C 2- C 3 0.07994 0.07274 60. BD*( 1) C 2- C 28 0.02026 0.42685 61. BD*( 1) C 3- C 4 0.01526 0.44394 62. BD*( 1) C 3- H 27 0.01605 0.46992 63. BD*( 1) C 4- C 5 0.02241 0.36427 64. BD*( 1) C 4- H 25 0.01577 0.44589 65. BD*( 1) C 4- H 26 0.01469 0.45851 66. BD*( 1) C 5- C 6 0.02008 0.42432 67. BD*( 1) C 5- H 23 0.01584 0.44247 68. BD*( 1) C 5- H 24 0.01226 0.44860 69. BD*( 1) C 6- C 7 0.01717 0.65753 70. BD*( 2) C 6- C 7 0.12072 0.05569 71. BD*( 1) C 6- C 19 0.01927 0.41867 72. BD*( 1) C 7- C 8 0.01664 0.52556 73. BD*( 1) C 7- H 18 0.01700 0.46271 74. BD*( 1) C 8- C 9 0.01027 0.65508 75. BD*( 2) C 8- C 9 0.12632 0.04882 76. BD*( 1) C 8- H 17 0.02245 0.48423 77. BD*( 1) C 9- C 10 0.05890 0.46431 78. BD*( 1) C 9- H 16 0.01652 0.46867 79. BD*( 1) C 10- C 11 0.05400 0.39899 80. BD*( 1) C 10- O 15 0.01187 0.60851 81. BD*( 2) C 10- O 15 0.16455 0.03428 82. BD*( 1) C 11- H 12 0.00441 0.46854 83. BD*( 1) C 11- H 13 0.00589 0.44200 84. BD*( 1) C 11- H 14 0.00589 0.44195 85. BD*( 1) C 19- H 20 0.00602 0.46452 86. BD*( 1) C 19- H 21 0.00962 0.44017 87. BD*( 1) C 19- H 22 0.00930 0.43750 88. BD*( 1) C 28- H 29 0.00663 0.46384 89. BD*( 1) C 28- H 30 0.01024 0.44319 90. BD*( 1) C 28- H 31 0.00998 0.44274 91. RY ( 1) C 1 0.00261 0.82833 92. RY ( 2) C 1 0.00054 1.74103 93. RY ( 3) C 1 0.00026 0.97229 94. RY ( 4) C 1 0.00004 1.57493 95. RY ( 5) C 1 0.00002 1.32458 96. RY ( 6) C 1 0.00001 2.05861 97. RY ( 7) C 1 0.00000 3.41538 98. RY ( 8) C 1 0.00000 2.22219 99. RY ( 9) C 1 0.00000 1.67751 100. RY (10) C 1 0.00000 1.89022 101. RY ( 1) C 2 0.00407 1.21426 102. RY ( 2) C 2 0.00272 0.90960 103. RY ( 3) C 2 0.00252 0.93592 104. RY ( 4) C 2 0.00036 2.22055 105. RY ( 5) C 2 0.00020 1.89423 106. RY ( 6) C 2 0.00014 2.57862 107. RY ( 7) C 2 0.00007 2.69153 108. RY ( 8) C 2 0.00004 1.81407 109. RY ( 9) C 2 0.00000 1.83021 110. RY (10) C 2 0.00000 2.73540 111. RY ( 1) C 3 0.00451 1.19270 112. RY ( 2) C 3 0.00278 0.83426 113. RY ( 3) C 3 0.00145 0.87178 114. RY ( 4) C 3 0.00033 1.30508 115. RY ( 5) C 3 0.00011 2.43763 116. RY ( 6) C 3 0.00007 1.87138 117. RY ( 7) C 3 0.00003 2.52739 118. RY ( 8) C 3 0.00001 2.38955 119. RY ( 9) C 3 0.00001 2.98702 120. RY (10) C 3 0.00000 2.14267 121. RY ( 1) C 4 0.00453 1.05901 122. RY ( 2) C 4 0.00186 0.94895 123. RY ( 3) C 4 0.00056 1.50605 124. RY ( 4) C 4 0.00035 1.45056 125. RY ( 5) C 4 0.00025 1.64123 126. RY ( 6) C 4 0.00012 2.08307 127. RY ( 7) C 4 0.00005 2.01485 128. RY ( 8) C 4 0.00001 2.34927 129. RY ( 9) C 4 0.00000 2.02654 130. RY (10) C 4 0.00000 3.47640 131. RY ( 1) C 5 0.00500 1.06894 132. RY ( 2) C 5 0.00164 1.01963 133. RY ( 3) C 5 0.00048 1.52441 134. RY ( 4) C 5 0.00037 1.39829 135. RY ( 5) C 5 0.00025 2.00364 136. RY ( 6) C 5 0.00012 1.80642 137. RY ( 7) C 5 0.00003 2.11799 138. RY ( 8) C 5 0.00001 2.13224 139. RY ( 9) C 5 0.00000 3.26170 140. RY (10) C 5 0.00000 2.24499 141. RY ( 1) C 6 0.00414 1.21121 142. RY ( 2) C 6 0.00356 0.88560 143. RY ( 3) C 6 0.00255 0.98414 144. RY ( 4) C 6 0.00048 1.65498 145. RY ( 5) C 6 0.00027 2.08297 146. RY ( 6) C 6 0.00021 2.06051 147. RY ( 7) C 6 0.00010 1.80117 148. RY ( 8) C 6 0.00009 2.17802 149. RY ( 9) C 6 0.00003 3.94778 150. RY (10) C 6 0.00000 2.19344 151. RY ( 1) C 7 0.00575 1.20624 152. RY ( 2) C 7 0.00237 0.91341 153. RY ( 3) C 7 0.00074 1.41067 154. RY ( 4) C 7 0.00021 1.20759 155. RY ( 5) C 7 0.00017 1.54296 156. RY ( 6) C 7 0.00007 2.78339 157. RY ( 7) C 7 0.00005 2.22540 158. RY ( 8) C 7 0.00001 3.21263 159. RY ( 9) C 7 0.00001 1.79548 160. RY (10) C 7 0.00000 2.26237 161. RY ( 1) C 8 0.00580 1.17204 162. RY ( 2) C 8 0.00386 0.90308 163. RY ( 3) C 8 0.00084 1.77452 164. RY ( 4) C 8 0.00039 1.20864 165. RY ( 5) C 8 0.00011 2.86300 166. RY ( 6) C 8 0.00007 2.31874 167. RY ( 7) C 8 0.00005 0.86634 168. RY ( 8) C 8 0.00001 3.41266 169. RY ( 9) C 8 0.00000 2.29621 170. RY (10) C 8 0.00000 1.73224 171. RY ( 1) C 9 0.00469 1.18349 172. RY ( 2) C 9 0.00257 0.91146 173. RY ( 3) C 9 0.00089 0.65468 174. RY ( 4) C 9 0.00063 1.11621 175. RY ( 5) C 9 0.00020 1.90491 176. RY ( 6) C 9 0.00014 2.54285 177. RY ( 7) C 9 0.00002 2.90921 178. RY ( 8) C 9 0.00001 3.14099 179. RY ( 9) C 9 0.00000 1.81254 180. RY (10) C 9 0.00000 2.35211 181. RY ( 1) C 10 0.01673 0.80618 182. RY ( 2) C 10 0.00588 1.42705 183. RY ( 3) C 10 0.00216 1.50897 184. RY ( 4) C 10 0.00191 1.96968 185. RY ( 5) C 10 0.00081 1.54622 186. RY ( 6) C 10 0.00069 1.98111 187. RY ( 7) C 10 0.00016 2.02344 188. RY ( 8) C 10 0.00013 3.43678 189. RY ( 9) C 10 0.00003 1.56939 190. RY (10) C 10 0.00000 2.24811 191. RY ( 1) C 11 0.00201 0.80023 192. RY ( 2) C 11 0.00065 1.05909 193. RY ( 3) C 11 0.00029 1.53345 194. RY ( 4) C 11 0.00008 1.31746 195. RY ( 5) C 11 0.00002 1.57863 196. RY ( 6) C 11 0.00002 2.05567 197. RY ( 7) C 11 0.00001 3.20846 198. RY ( 8) C 11 0.00000 2.49635 199. RY ( 9) C 11 0.00000 1.44248 200. RY (10) C 11 0.00000 2.16970 201. RY ( 1) H 12 0.00162 0.65541 202. RY ( 1) H 13 0.00077 0.65968 203. RY ( 1) H 14 0.00077 0.65969 204. RY ( 1) O 15 0.00243 1.17770 205. RY ( 2) O 15 0.00042 1.05047 206. RY ( 3) O 15 0.00015 1.99820 207. RY ( 4) O 15 0.00004 1.93760 208. RY ( 5) O 15 0.00002 2.65725 209. RY ( 6) O 15 0.00001 1.75137 210. RY ( 7) O 15 0.00001 1.83147 211. RY ( 8) O 15 0.00000 3.16404 212. RY ( 9) O 15 0.00000 2.01266 213. RY (10) O 15 0.00000 2.02821 214. RY ( 1) H 16 0.00107 0.61214 215. RY ( 1) H 17 0.00247 0.70659 216. RY ( 1) H 18 0.00138 0.63300 217. RY ( 1) C 19 0.00240 0.83078 218. RY ( 2) C 19 0.00054 1.60010 219. RY ( 3) C 19 0.00035 0.78590 220. RY ( 4) C 19 0.00005 1.69494 221. RY ( 5) C 19 0.00002 1.74319 222. RY ( 6) C 19 0.00001 2.05750 223. RY ( 7) C 19 0.00001 1.55964 224. RY ( 8) C 19 0.00000 2.78890 225. RY ( 9) C 19 0.00000 2.61477 226. RY (10) C 19 0.00000 2.06605 227. RY ( 1) H 20 0.00060 0.72790 228. RY ( 1) H 21 0.00091 0.70625 229. RY ( 1) H 22 0.00113 0.66732 230. RY ( 1) H 23 0.00192 0.67217 231. RY ( 1) H 24 0.00149 0.68901 232. RY ( 1) H 25 0.00174 0.66592 233. RY ( 1) H 26 0.00118 0.78871 234. RY ( 1) H 27 0.00147 0.64530 235. RY ( 1) C 28 0.00237 0.84679 236. RY ( 2) C 28 0.00052 1.70038 237. RY ( 3) C 28 0.00032 0.81563 238. RY ( 4) C 28 0.00005 1.57316 239. RY ( 5) C 28 0.00003 1.14513 240. RY ( 6) C 28 0.00001 2.15561 241. RY ( 7) C 28 0.00000 2.53325 242. RY ( 8) C 28 0.00000 1.92767 243. RY ( 9) C 28 0.00000 3.09503 244. RY (10) C 28 0.00000 1.93816 245. RY ( 1) H 29 0.00067 0.72372 246. RY ( 1) H 30 0.00121 0.66749 247. RY ( 1) H 31 0.00117 0.66762 248. RY ( 1) H 32 0.00084 0.67316 249. RY ( 1) H 33 0.00125 0.66865 250. RY ( 1) H 34 0.00127 0.66854 ------------------------------- Total Lewis 104.83725 ( 98.9031%) Valence non-Lewis 1.01677 ( 0.9592%) Rydberg non-Lewis 0.14598 ( 0.1377%) ------------------------------- 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 0.06822753 1 1 0 85 0 2.000 1.168 2 68/147 0.06312802 72 148 0 421 0 0.272 0.074 3 101/1599 0.06140353 90 1773 -53 78 0 0.179 0.040 QPNRT(101/1599): D(0)=0.06822753; D(w)=0.06140353; dbmax=0.179; dbrms=0.040 Timing(sec): search=94.11; Gram matrix=119.03; minimize=2.68; other=4.94 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 16.91 2 5.64 ( C 6- C 9), C 9- C 10, ( C 10- O 15), O 15 3 3.73 ( C 6- C 9), C 9- C 10, ( C 10- O 15), C 6 4 2.50 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9 5 2.09 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 6 2.06 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) 7 2.06 ( 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 8 1.89 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 1.63 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 1.45 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 11 1.44 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) 12 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) 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 1.41 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 15 1.39 C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), ( C 7- H 18), C 8- C 9, C 19 16 1.36 C 6- C 7, ( C 6- C 9), ( C 7- H 18), C 8- C 9, ( C 8- H 17), H 18 17 1.33 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 18 1.31 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 19 1.31 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 20 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 21 1.26 ( 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 22 1.26 ( 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 23 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 24 1.25 ( 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 25 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 26 1.20 ( 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 1.16 ( 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 28 1.13 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 29 1.13 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 9- C 10, ( C 10- O 15), O 15 30 1.05 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 1.04 C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), ( C 7- H 18), C 8- C 9, H 18 32 1.02 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 33 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 30), H 30 34 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 35 1.00 ( 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) 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 14), O 15 37 0.99 ( 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 38 0.96 39 0.96 ( 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 0.90 C 6- C 7, ( C 6- C 9), ( C 7- H 18), C 8- C 9, ( C 8- H 17), H 17 41 0.87 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 42 0.85 ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- C 9), C 3, C 6 43 0.84 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 44 0.81 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 45 0.78 ( C 5- C 6), C 6- C 7, 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 8, O 15 46 0.78 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 9- C 10, ( C 10- O 15), C 8 47 0.77 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) 48 0.75 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 49 0.75 ( 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 50 0.69 ( 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 51 0.67 ( 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 52 0.63 ( C 4- C 5), C 5- C 6, ( C 6- C 9), C 4 53 0.63 ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), C 8- C 9, C 6, C 7 54 0.62 ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8 55 0.62 ( 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 56 0.62 ( 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 57 0.61 ( 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 0.58 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 59 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 60 0.56 ( C 6- C 9), ( C 9- C 10), C 10- O 15, C 6, C 9, ( O 15) 61 0.46 ( 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 62 0.44 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 0.44 ( 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 64 0.43 ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- C 9), C 6, C 9 65 0.41 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 66 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 67 0.40 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 68 0.39 ( C 6- C 9), C 6- C 19, ( C 7- C 8), C 8- C 9, ( C 19- H 22), H 22 69 0.38 ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), C 8- C 9, C 6, C 19 70 0.35 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 71 0.35 ( C 6- C 9), C 6- C 19, ( C 19- H 21), H 21 72 0.34 C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), ( C 7- H 18), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), C 19 73 0.32 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 74 0.30 C 6- C 7, ( C 6- C 9), ( C 7- H 18), C 8- C 9, ( C 8- H 17), ( C 10- C 11), C 10- O 15, C 11, ( O 15), H 18 75 0.30 ( C 6- C 9), ( C 8- C 9), C 9- C 10, ( C 10- O 15), C 6, O 15 76 0.29 ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 5 77 0.29 ( 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 78 0.29 ( C 4- C 5), C 5- C 6, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 4 79 0.28 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 80 0.27 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 9- C 10, ( C 10- O 15), O 15, H 25 81 0.26 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 82 0.26 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 83 0.25 ( C 6- C 9), C 9- C 10, ( C 9- H 16), ( C 10- O 15), C 6, O 15 84 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) 85 0.25 ( 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 86 0.23 ( 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 87 0.21 ( 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) 88 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) 89 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) 90 0.20 ( 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) 91 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) 92 0.15 ( 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) 93 0.14 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 12), O 15 94 0.14 ( 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 95 0.13 ( C 6- C 9), ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 7, C 8 96 0.11 ( 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 10- C 11), C 10- O 15, ( C 19- H 20), C 5, C 11, ( O 15) others 0.23 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0279 1.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0084 0.0791 1.8637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9641 --- 1.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0443 --- 0.0540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.8637 0.0855 1.0316 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.8097 --- 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0540 --- 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0316 0.0283 1.0405 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9986 --- 1.0308 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0330 --- 0.0097 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0405 0.0216 0.9614 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.0308 --- 0.9520 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0097 --- 0.0094 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.9614 0.0735 1.7177 0.0000 0.1787 c 0.0000 0.0000 0.0000 0.0000 0.9520 --- 1.6434 0.0000 0.1432 i 0.0000 0.0000 0.0000 0.0000 0.0094 --- 0.0744 0.0000 0.0355 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.7177 0.0388 1.2694 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.6434 --- 1.2147 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0744 --- 0.0547 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2694 0.0338 1.7154 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2147 --- 1.6242 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0547 --- 0.0912 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.1787 0.0000 1.7154 0.0573 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.1432 0.0000 1.6242 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 0.0000 0.0912 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0537 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9650 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0888 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 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 0.0074 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 0.9502 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7334 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 0.9306 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6968 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2338 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9463 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7276 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2187 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9852 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9589 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0263 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 0.9559 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7206 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2354 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.9628 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7304 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2324 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.9414 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7091 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2323 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.9382 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7198 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2185 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 0.7388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C t 0.0000 1.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0440 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 0.7533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. H t 0.9749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. H t 0.9758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2316 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 0.9463 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7276 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2187 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9306 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6968 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2338 0.0000 9. C t 1.0537 0.0075 0.0000 0.0000 0.0000 0.0000 0.9502 0.0000 0.0000 c 0.9650 0.0001 0.0000 0.0000 0.0000 0.0000 0.7334 0.0000 0.0000 i 0.0888 0.0074 0.0000 0.0000 0.0000 0.0000 0.2168 0.0000 0.0000 10. C t 0.0127 0.9463 0.0000 0.0000 0.0000 1.9872 0.0000 0.0000 0.0000 c --- 0.8986 0.0000 0.0000 0.0000 1.2576 0.0000 0.0000 0.0000 i --- 0.0477 0.0000 0.0000 0.0000 0.7297 0.0000 0.0000 0.0000 11. C t 0.9463 0.0964 0.9986 0.9756 0.9756 0.0000 0.0000 0.0000 0.0000 c 0.8986 --- 0.7433 0.7398 0.7399 0.0000 0.0000 0.0000 0.0000 i 0.0477 --- 0.2553 0.2358 0.2358 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7433 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2553 --- 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 0.7398 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 14. H t 0.0000 0.9756 0.0000 0.0000 0.0144 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7399 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 1.9872 0.0000 0.0000 0.0000 0.0000 1.9388 0.0000 0.0000 0.0000 c 1.2576 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.7297 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 0.0264 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 0.0340 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 0.0270 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 0.7388 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2094 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9414 0.9382 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7091 0.7198 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2323 0.2185 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.9559 0.9628 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7206 0.7304 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2354 0.2324 0.0000 0.0000 0.0000 6. C t 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0263 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 0.0246 0.9811 0.9964 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7402 0.7535 0.7527 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2409 0.2429 0.2434 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9811 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7402 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2409 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9964 0.0000 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7535 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 22. H t 0.9961 0.0000 0.0000 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7527 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2434 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 0.0193 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 0.0180 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 0.0248 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 0.0281 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 0.0241 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 0.9749 0.9758 c 0.0000 0.0000 0.0000 0.0000 0.7533 0.7438 0.7441 i 0.0000 0.0000 0.0000 0.0000 0.2342 0.2310 0.2316 2. C t 1.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0440 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 0.0276 0.9843 0.9752 0.9754 0.0000 0.0000 0.0000 c --- 0.7531 0.7408 0.7418 0.0000 0.0000 0.0000 i --- 0.2311 0.2344 0.2337 0.0000 0.0000 0.0000 29. H t 0.9843 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7531 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2311 --- 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.9752 0.0000 0.0101 0.0000 0.0000 0.0000 0.0000 c 0.7408 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.2344 0.0000 --- 0.0000 0.0000 0.0000 0.0000 31. H t 0.9754 0.0000 0.0000 0.0099 0.0000 0.0000 0.0000 c 0.7418 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.2337 0.0000 0.0000 --- 0.0000 0.0000 0.0000 32. H t 0.0000 0.0000 0.0000 0.0000 0.0081 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 0.0105 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 0.0102 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 3.9466 3.2054 0.7412 7.9489 2. C 3.8865 3.7442 0.1423 7.9313 3. C 3.8435 3.5471 0.2964 7.8582 4. C 3.9517 3.4582 0.4935 7.9600 5. C 3.9207 3.4337 0.4869 7.8846 6. C 3.8431 3.6975 0.1456 7.8332 7. C 3.9335 3.5857 0.3478 7.9446 8. C 3.9154 3.5357 0.3797 7.8985 9. C 3.9056 3.4660 0.4396 7.9258 10. C 3.9873 3.1211 0.8661 8.0000 11. C 3.9036 3.1216 0.7820 8.0000 12. H 0.9986 0.7433 0.2553 1.9971 13. H 0.9756 0.7398 0.2358 1.9800 14. H 0.9756 0.7399 0.2358 1.9801 15. O 1.9872 1.2576 0.7297 7.8522 16. H 0.9502 0.7334 0.2168 1.9532 17. H 0.9306 0.6968 0.2338 1.9291 18. H 0.9463 0.7276 0.2187 1.9467 19. C 3.9587 3.2053 0.7535 7.9666 20. H 0.9811 0.7402 0.2409 1.9746 21. H 0.9964 0.7535 0.2429 2.0000 22. H 0.9961 0.7527 0.2434 2.0000 23. H 0.9559 0.7206 0.2354 1.9504 24. H 0.9628 0.7304 0.2324 1.9615 25. H 0.9414 0.7091 0.2323 1.9324 26. H 0.9382 0.7198 0.2185 1.9326 27. H 0.9482 0.7388 0.2094 1.9446 28. C 3.9493 3.2061 0.7432 7.9538 29. H 0.9843 0.7531 0.2311 1.9877 30. H 0.9752 0.7408 0.2344 1.9706 31. H 0.9754 0.7418 0.2337 1.9708 32. H 0.9875 0.7533 0.2342 1.9911 33. H 0.9749 0.7438 0.2310 1.9708 34. H 0.9758 0.7441 0.2316 1.9720 $NRTSTR STR ! Wgt=16.91%; rhoNL=2.10682; D(0)=0.09182 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=5.64%; rhoNL=2.73086; D(0)=0.10453 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=3.73%; rhoNL=3.18597; D(0)=0.11291 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=2.50%; rhoNL=1.16275; D(0)=0.06823 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=2.09%; rhoNL=3.93786; D(0)=0.12552 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=2.06%; rhoNL=3.02361; D(0)=0.10999 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=2.06%; rhoNL=2.92518; D(0)=0.10819 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=1.89%; rhoNL=3.91645; D(0)=0.12518 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=1.63%; rhoNL=3.02065; D(0)=0.10994 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=1.45%; rhoNL=3.02022; D(0)=0.10993 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=1.44%; rhoNL=2.08244; D(0)=0.09129 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=1.44%; rhoNL=3.04556; D(0)=0.11039 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=1.44%; rhoNL=3.04556; D(0)=0.11039 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=1.41%; rhoNL=3.03800; D(0)=0.11025 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=1.39%; rhoNL=2.86302; D(0)=0.10703 LONE 15 2 19 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 T 6 7 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=1.36%; rhoNL=3.01340; D(0)=0.10981 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=1.33%; rhoNL=3.02835; D(0)=0.11008 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=1.31%; rhoNL=3.02211; D(0)=0.10997 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=1.31%; rhoNL=2.86175; D(0)=0.10701 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=1.31%; rhoNL=3.04420; D(0)=0.11037 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=2.74563; 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=1.26%; rhoNL=2.74668; 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=1.26%; rhoNL=2.74840; 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=2.78562; D(0)=0.10558 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=1.23%; rhoNL=2.74911; 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=1.20%; rhoNL=3.02766; D(0)=0.11007 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=1.16%; rhoNL=2.86769; D(0)=0.10712 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 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=1.13%; rhoNL=3.03306; D(0)=0.11016 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=1.13%; rhoNL=2.28483; D(0)=0.09562 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 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=1.05%; rhoNL=3.02280; D(0)=0.10998 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=1.04%; rhoNL=3.08487; D(0)=0.11110 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 T 6 7 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=1.02%; rhoNL=3.02390; D(0)=0.11000 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=1.01%; rhoNL=3.02399; D(0)=0.11000 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=1.00%; rhoNL=2.46110; D(0)=0.09924 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 223.12 CPU seconds (224 wall seconds) Maximum scratch memory used by NBO was 66274029 words (505.63 MB) Maximum scratch memory used by G16NBO was 104189 words (0.79 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513794/Gau-26528.EUF" Read unf file /scratch/webmo-13362/513794/Gau-26528.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title t-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= -582.620539399 dipole= -1.261176955516 -0.664010744017 0.202116780674 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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\\t-t pseudoionone C13H20O\\0,1\C\C,1,1.510846238\C,2,1.342249916,1, 120.6440604\C,3,1.505079143,2,128.7277437,1,-179.5903336,0\C,4,1.55371 9117,3,111.8794932,2,115.6507458,0\C,5,1.512131769,4,113.8717016,3,175 .6537093,0\C,6,1.355377385,5,119.8690847,4,-109.4303414,0\C,7,1.444335 437,6,127.0497182,5,179.1102115,0\C,8,1.35212156,7,124.4732219,6,-179. 6543821,0\C,9,1.480757881,8,121.2585635,7,-179.9927678,0\C,10,1.520663 507,9,116.4364567,8,179.9078917,0\H,11,1.091588593,10,109.8022927,9,17 9.99804,0\H,11,1.097689156,10,110.5189341,9,-59.05954609,0\H,11,1.0976 87074,10,110.5190873,9,59.05380373,0\O,10,1.225376338,9,122.3338205,8, -0.07944318,0\H,9,1.089181461,8,120.7102306,7,0.02304557,0\H,8,1.08786 6674,7,119.4664807,6,0.27013208,0\H,7,1.090609105,6,117.4400706,5,-0.8 6874641,0\C,6,1.506998688,5,115.8411148,4,70.25461198,0\H,19,1.0912573 81,6,113.4030251,5,176.3337623,0\H,19,1.097946659,6,110.9692724,5,-62. 39866433,0\H,19,1.098427739,6,110.1836345,5,55.19155632,0\H,5,1.099496 429,4,108.0605377,3,-62.25069729,0\H,5,1.096840226,4,108.6434784,3,53. 1477656,0\H,4,1.099685849,3,109.3460824,2,-124.7934794,0\H,4,1.0941877 42,3,111.2741263,2,-7.51711378,0\H,3,1.092017309,2,117.1168915,1,-0.51 968538,0\C,2,1.509495054,1,114.3061085,3,179.7667539,0\H,28,1.09242771 3,2,113.5134865,1,179.4071768,0\H,28,1.098921209,2,110.6311145,1,-59.3 1868268,0\H,28,1.098879332,2,110.5506228,1,58.16310565,0\H,1,1.0945151 4,2,111.9635536,3,0.17731197,0\H,1,1.099220028,2,111.1073643,3,121.096 0183,0\H,1,1.099202002,2,111.1078792,3,-120.7050884,0\\Version=ES64L-G 16RevC.01\State=1-A\HF=-582.6205394\RMSD=4.346e-09\Dipole=-0.2492939,0 .0576332,-1.4166368\Quadrupole=10.8070409,0.2780208,-11.0850616,0.5450 353,-0.8383898,1.1310851\PG=C01 [X(C13H20O1)]\\@ The archive entry for this job was punched. IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 47 minutes 10.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 15.1 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 17:03:54 2020.