Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114315/Gau-25553.inp" -scrdir="/scratch/webmo-13362/114315/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25554. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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=2103/1,12; 99/5=1,9=1/99; --------------------- C18H21O3N hydrocodone --------------------- 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 2 B6 3 A5 4 D4 0 C 7 B7 2 A6 3 D5 0 C 8 B8 7 A7 2 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 1 B13 2 A12 3 D11 0 O 3 B14 2 A13 7 D12 0 H 14 B15 1 A14 2 D13 0 O 13 B16 12 A15 11 D14 0 H 12 B17 11 A16 10 D15 0 H 12 B18 11 A17 10 D16 0 H 11 B19 10 A18 9 D17 0 H 11 B20 10 A19 9 D18 0 H 10 B21 9 A20 8 D19 0 H 9 B22 8 A21 7 D20 0 N 9 B23 8 A22 7 D21 0 C 24 B24 9 A23 8 D22 0 C 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 26 B27 1 A26 2 D25 0 H 25 B28 26 A27 1 D26 0 H 25 B29 26 A28 1 D27 0 C 24 B30 9 A29 8 D28 0 H 31 B31 24 A30 9 D29 0 H 31 B32 24 A31 9 D30 0 H 31 B33 24 A32 9 D31 0 H 8 B34 7 A33 2 D32 0 H 8 B35 7 A34 2 D33 0 H 6 B36 7 A35 2 D34 0 H 5 B37 6 A36 7 D35 0 O 4 B38 5 A37 6 D36 0 C 39 B39 4 A38 5 D37 0 H 40 B40 39 A39 4 D38 0 H 40 B41 39 A40 4 D39 0 H 40 B42 39 A41 4 D40 0 Variables: B1 1.50445 B2 1.39894 B3 1.39512 B4 1.41482 B5 1.39487 B6 1.37731 B7 1.51906 B8 1.55247 B9 1.55089 B10 1.53775 B11 1.56751 B12 1.56679 B13 1.54333 B14 1.41263 B15 1.1006 B16 1.20967 B17 1.09822 B18 1.09629 B19 1.09648 B20 1.09672 B21 1.09768 B22 1.10228 B23 1.49449 B24 1.4651 B25 1.55312 B26 1.09279 B27 1.09758 B28 1.09588 B29 1.10859 B30 1.45133 B31 1.09549 B32 1.09607 B33 1.10899 B34 1.10127 B35 1.09721 B36 1.08762 B37 1.08603 B38 1.36236 B39 1.42749 B40 1.092 B41 1.0935 B42 1.09665 A1 107.00066 A2 119.50579 A3 116.01735 A4 123.04408 A5 124.96969 A6 116.78677 A7 111.90543 A8 115.21789 A9 126.14282 A10 107.09427 A11 116.87871 A12 93.93871 A13 110.65764 A14 105.8826 A15 123.34448 A16 110.30726 A17 110.15808 A18 112.51298 A19 111.08481 A20 104.7067 A21 108.76054 A22 106.64703 A23 117.82291 A24 110.44003 A25 110.12868 A26 110.30312 A27 109.19241 A28 109.95412 A29 112.78848 A30 110.09545 A31 109.91417 A32 113.4782 A33 109.59234 A34 111.15953 A35 120.48244 A36 120.31246 A37 116.44345 A38 118.32003 A39 105.57538 A40 111.72226 A41 111.04689 D1 -179.92322 D2 2.67851 D3 3.42615 D4 -8.75551 D5 -165.58946 D6 -18.64957 D7 50.71419 D8 67.21314 D9 175.50675 D10 45.30151 D11 33.34743 D12 162.81646 D13 61.67325 D14 -164.57938 D15 167.23022 D16 -75.92967 D17 -62.26679 D18 56.97163 D19 -174.71941 D20 173.52581 D21 -67.63556 D22 131.48448 D23 -86.63824 D24 29.55364 D25 147.81131 D26 147.59083 D27 -97.0555 D28 -95.08769 D29 49.67321 D30 168.00925 D31 -71.17816 D32 103.3422 D33 -139.78203 D34 179.35022 D35 179.6085 D36 -174.60653 D37 -168.27513 D38 172.06632 D39 -68.46407 D40 53.35378 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 1.504445 3 6 0 1.337811 0.000000 1.913472 4 6 0 1.639892 -0.001627 3.275495 5 6 0 0.534371 -0.062606 4.156295 6 6 0 -0.783111 -0.188225 3.715719 7 6 0 -1.080979 -0.173294 2.340162 8 6 0 -2.414882 -0.477327 1.680000 9 6 0 -2.419472 -0.087880 0.177181 10 6 0 -1.227267 -0.634300 -0.650666 11 6 0 -0.955436 -2.110718 -0.983795 12 6 0 0.291618 -2.146887 -1.932812 13 6 0 1.512790 -1.250698 -1.532287 14 6 0 1.286181 -0.846388 -0.106010 15 8 0 2.196762 -0.191981 0.808538 16 1 0 1.053777 -1.808941 0.374413 17 8 0 2.412517 -0.974580 -2.292251 18 1 0 0.672113 -3.173110 -2.023250 19 1 0 0.005247 -1.837835 -2.944908 20 1 0 -0.784820 -2.718820 -0.087480 21 1 0 -1.808002 -2.560619 -1.506785 22 1 0 -1.347942 -0.183374 -1.644144 23 1 0 -3.362401 -0.434931 -0.276095 24 7 0 -2.337851 1.403328 0.121091 25 6 0 -1.348126 2.000627 -0.779021 26 6 0 0.085341 1.452831 -0.542392 27 1 0 0.629497 2.086098 0.162631 28 1 0 0.635850 1.473216 -1.491716 29 1 0 -1.356784 3.080254 -0.591187 30 1 0 -1.627061 1.882417 -1.845410 31 6 0 -3.639979 2.033599 0.004598 32 1 0 -4.322348 1.630336 0.760812 33 1 0 -3.550066 3.111636 0.180988 34 1 0 -4.112903 1.890429 -0.988230 35 1 0 -2.644344 -1.549047 1.787479 36 1 0 -3.233592 0.059022 2.175904 37 1 0 -1.575722 -0.309328 4.450580 38 1 0 0.759983 -0.068162 5.218618 39 8 0 2.874573 0.006757 3.851267 40 6 0 4.001196 0.321485 3.033103 41 1 0 4.846114 0.410313 3.719163 42 1 0 4.199112 -0.463187 2.297668 43 1 0 3.852726 1.272323 2.507268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504445 0.000000 3 C 2.334762 1.398942 0.000000 4 C 3.663075 2.413683 1.395121 0.000000 5 C 4.190974 2.705879 2.383210 1.414816 0.000000 6 C 3.802007 2.353385 2.789594 2.469729 1.394865 7 C 2.583584 1.377306 2.462243 2.882267 2.433095 8 C 2.980251 2.467857 3.790126 4.383274 3.873258 9 C 2.427542 2.761014 4.140000 5.107390 4.955722 10 C 1.527052 2.559888 3.681951 4.902613 5.151415 11 C 2.517109 3.399901 4.255381 5.415307 5.730167 12 C 2.903434 4.063115 4.527421 5.791930 6.440527 13 C 2.490117 3.615871 3.669893 4.969014 5.893117 14 C 1.543331 2.228049 2.190285 3.503329 4.398497 15 O 2.348692 2.312338 1.412634 2.536181 3.740021 16 H 2.126710 2.379009 2.391996 3.467880 4.197869 17 O 3.467630 4.602711 4.448922 5.704681 6.778117 18 H 3.822814 4.792181 5.099957 6.250728 6.919609 19 H 3.471333 4.813981 5.362576 6.688584 7.338835 20 H 2.831180 3.246868 3.987650 4.957012 5.177390 21 H 3.477937 4.346626 5.305758 6.427023 6.617950 22 H 2.133960 3.429897 4.461337 5.758736 6.099409 23 H 3.401637 3.829521 5.203399 6.150162 5.913505 24 N 2.729384 3.057539 4.323476 5.267505 5.165413 25 C 2.535118 3.321772 4.297241 5.419998 5.670808 26 C 1.553123 2.511483 3.116194 4.371309 4.957402 27 H 2.185068 2.559011 2.814064 3.881935 4.536004 28 H 2.190865 3.398773 3.776032 5.090144 5.853980 29 H 3.417357 3.964909 4.798137 5.781807 5.999385 30 H 3.097799 4.172811 5.144235 6.359739 6.668986 31 C 4.169532 4.431085 5.705937 6.535897 6.249469 32 H 4.681829 4.679068 6.002001 6.673473 6.163041 33 H 4.724193 4.902732 6.047736 6.797356 6.523918 34 H 4.633173 5.167506 6.457854 7.406341 7.202613 35 H 3.547842 3.077695 4.274690 4.792012 4.233796 36 H 3.897968 3.303098 4.579309 4.996361 4.258437 37 H 4.731411 3.355338 3.875729 3.437394 2.144754 38 H 5.274106 3.791741 3.355968 2.134102 1.086030 39 O 4.805775 3.710901 2.473203 1.362358 2.361016 40 C 5.031167 4.295313 2.906983 2.395603 3.664418 41 H 6.122528 5.343983 3.966998 3.262881 4.359571 42 H 4.808988 4.298406 2.923901 2.778271 4.128594 43 H 4.769559 4.179468 2.880312 2.666412 3.938629 6 7 8 9 10 6 C 0.000000 7 C 1.407517 0.000000 8 C 2.624959 1.519061 0.000000 9 C 3.899871 2.545063 1.552467 0.000000 10 C 4.411527 3.029683 2.620510 1.550889 0.000000 11 C 5.080463 3.849424 3.448732 2.753750 1.537750 12 C 6.074315 4.902795 4.813002 4.005195 2.497765 13 C 5.825940 4.783754 5.132592 4.442647 2.943657 14 C 4.395539 3.469908 4.126004 3.793072 2.580514 15 O 4.163095 3.617985 4.701929 4.660372 3.748186 16 H 4.143091 3.331170 3.938191 3.881289 2.762920 17 O 6.850263 5.857118 6.271350 5.498404 4.007321 18 H 6.630459 5.577777 5.523663 4.890648 3.455024 19 H 6.907002 5.646464 5.394236 4.323083 2.868996 20 H 4.568177 3.529994 3.287154 3.108694 2.204124 21 H 5.826938 4.585509 3.855387 3.053535 2.186527 22 H 5.389545 3.993253 3.503528 2.115307 1.097678 23 H 4.759010 3.481112 2.173913 1.102279 2.176890 24 N 4.227482 2.998290 2.443971 1.494493 2.445594 25 C 5.031203 3.811379 3.650344 2.534555 2.640819 26 C 4.645297 3.509089 3.862079 3.027485 2.467951 27 H 4.448869 3.573825 4.259319 3.744677 3.392579 28 H 5.647231 4.510188 4.813665 3.815394 2.936017 29 H 5.437048 4.387990 4.351350 3.428815 3.717288 30 H 5.993827 4.695016 4.314809 2.932723 2.814448 31 C 5.183687 4.107763 3.257696 2.453589 3.656260 32 H 4.956292 4.031612 2.987570 2.629416 4.086609 33 H 5.571305 4.642110 4.051708 3.393400 4.485430 34 H 6.126618 4.952748 3.950822 2.852998 3.849039 35 H 3.005683 2.154591 1.101266 2.186009 2.964695 36 H 2.904654 2.171334 1.097213 2.163161 3.534901 37 H 1.087621 2.171897 2.899746 4.361524 5.123450 38 H 2.157374 3.418436 4.771688 5.960319 6.222392 39 O 3.665385 4.238190 5.738212 6.444748 6.124006 40 C 4.859565 5.153007 6.605683 7.039094 6.466878 41 H 5.660957 6.113320 7.593955 8.098307 7.554640 42 H 5.187391 5.288215 6.642789 6.960099 6.177989 43 H 5.008447 5.143849 6.559616 6.827878 6.278064 11 12 13 14 15 11 C 0.000000 12 C 1.567509 0.000000 13 C 2.670696 1.566792 0.000000 14 C 2.719169 2.453092 1.499694 0.000000 15 O 4.102483 3.868622 2.658601 1.446999 0.000000 16 H 2.443918 2.453239 2.039076 1.100603 2.027175 17 O 3.787608 2.449840 1.209667 2.462664 3.205293 18 H 2.204101 1.098221 2.154867 3.076772 4.385283 19 H 2.200759 1.096294 2.147771 3.268502 4.647574 20 H 1.096485 2.211577 3.085751 2.792023 4.009688 21 H 1.096722 2.181989 3.569903 3.804567 5.197048 22 H 2.074795 2.574271 3.055402 3.121545 4.310528 23 H 3.017049 4.362036 5.100097 4.669855 5.669194 24 N 3.934509 4.872027 4.960338 4.271580 4.855956 25 C 4.135129 4.606720 4.395835 3.936751 4.460281 26 C 3.738574 3.864426 3.213499 2.630371 2.998086 27 H 4.630288 4.735315 3.845408 3.017097 2.839571 28 H 3.954081 3.663087 2.861884 2.779149 3.240447 29 H 5.221246 5.642712 5.279894 4.758064 5.029358 30 H 4.139877 4.463660 4.446698 4.354178 5.095900 31 C 5.035777 6.057019 6.300766 5.707329 6.298180 32 H 5.326841 6.543065 6.899819 6.192022 6.769189 33 H 5.946579 6.846806 6.899115 6.256005 6.658359 34 H 5.096939 6.049129 6.466151 6.117073 6.883072 35 H 3.293607 4.776804 5.328379 4.419056 5.122135 36 H 4.458863 5.845911 6.163942 5.143466 5.605483 37 H 5.758662 6.900092 6.798513 5.407535 5.244986 38 H 6.751639 7.462132 6.894913 5.406864 4.639878 39 O 6.521541 6.690696 5.693707 4.348665 3.123639 40 C 6.827832 6.671892 5.432008 4.311527 2.910037 41 H 7.882347 7.695943 6.437991 5.374418 3.981653 42 H 6.328644 6.000027 4.743949 3.796009 2.510073 43 H 6.837463 6.639789 5.306499 4.231467 2.787846 16 17 18 19 20 16 H 0.000000 17 O 3.106997 0.000000 18 H 2.784854 2.816896 0.000000 19 H 3.481112 2.639341 1.754173 0.000000 20 H 2.102775 4.257505 2.465002 3.092771 0.000000 21 H 3.506238 4.576599 2.606310 2.424559 1.756803 22 H 3.533453 3.897063 3.628067 2.502069 3.028002 23 H 4.670513 6.140504 5.179526 4.520150 3.449008 24 N 4.678245 5.834780 5.882335 5.039404 4.409933 25 C 4.648908 5.028335 5.691839 4.610475 4.802991 26 C 3.523855 3.790788 4.892502 4.075167 4.285650 27 H 3.923798 4.309682 5.695539 5.044179 5.014986 28 H 3.798638 3.128754 4.676771 3.670489 4.643635 29 H 5.536010 5.791626 6.728432 5.619852 5.848943 30 H 5.073522 4.967926 5.556634 4.208753 4.997107 31 C 6.077270 7.138443 7.058054 6.080729 5.544899 32 H 6.393797 7.839974 7.467847 6.669981 5.669997 33 H 6.741280 7.639795 7.885651 6.848996 6.458551 34 H 6.498977 7.244988 7.043229 5.889627 5.756098 35 H 3.967417 6.522734 5.306423 5.431319 2.888196 36 H 5.011605 7.274014 6.582864 6.349083 4.340023 37 H 5.077228 7.862212 7.427280 7.715507 5.198574 38 H 5.155865 7.743747 7.879916 8.387165 6.129199 39 O 4.324416 6.238536 7.033657 7.604180 6.027740 40 C 4.504956 5.706407 6.990114 7.507789 6.472051 41 H 5.522161 6.631548 7.952265 8.538034 7.482608 42 H 3.924679 4.951849 6.201108 6.852939 5.967947 43 H 4.677325 5.491644 7.099561 7.362228 6.645959 21 22 23 24 25 21 H 0.000000 22 H 2.425246 0.000000 23 H 2.906769 2.448037 0.000000 24 N 4.317823 2.571691 2.141648 0.000000 25 C 4.641777 2.349106 3.200341 1.465102 0.000000 26 C 4.541210 2.438303 3.939732 2.512871 1.552707 27 H 5.506390 3.510727 4.741658 3.045169 2.192032 28 H 4.716404 2.589006 4.593993 3.383626 2.173075 29 H 5.732484 3.429295 4.059348 2.069278 1.095879 30 H 4.459594 2.094256 3.293062 2.145198 1.108587 31 C 5.171775 3.589813 2.499895 1.451327 2.422341 32 H 5.387767 4.233255 2.502399 2.097381 3.369599 33 H 6.169104 4.363204 3.580821 2.095560 2.646601 34 H 5.039176 3.517939 2.545130 2.149109 2.774870 35 H 3.546114 3.914302 2.452591 3.404013 4.568073 36 H 4.738884 4.266990 2.504572 2.613765 4.007043 37 H 6.372791 6.100280 5.054647 4.717893 5.721575 38 H 7.618264 7.180120 6.878986 6.143830 6.685483 39 O 7.564830 6.932916 7.491999 6.560030 6.576190 40 C 7.916053 7.123539 8.108361 7.059300 6.779900 41 H 8.967399 8.214856 9.168219 8.095774 7.818655 42 H 7.413401 6.810726 7.987587 7.138155 6.805016 43 H 7.927667 6.811771 7.919588 6.635830 6.195077 26 27 28 29 30 26 C 0.000000 27 H 1.092790 0.000000 28 H 1.097585 1.764236 0.000000 29 H 2.174997 2.345613 2.713691 0.000000 30 H 2.194247 3.027502 2.326652 1.755261 0.000000 31 C 3.809790 4.272722 4.564614 2.581361 2.738106 32 H 4.599736 5.008623 5.448146 3.567175 3.757727 33 H 4.060923 4.303581 4.796275 2.325451 3.052084 34 H 4.244469 4.883966 4.793560 3.028121 2.629493 35 H 4.678755 5.154847 5.535961 5.361557 5.099774 36 H 4.510782 4.804764 5.515792 4.506334 4.698583 37 H 5.549244 5.384010 6.586304 6.079195 6.666774 38 H 5.996482 5.497351 6.886206 6.938808 7.707349 39 O 5.401406 4.792709 5.975772 6.861936 7.498996 40 C 5.421995 4.766741 5.755521 7.032370 7.610103 41 H 6.473998 5.765157 6.783019 8.011469 8.662191 42 H 5.353521 4.878463 5.550309 7.195099 7.524045 43 H 4.850381 4.068016 5.136197 6.325190 7.024677 31 32 33 34 35 31 C 0.000000 32 H 1.095495 0.000000 33 H 1.096066 1.768295 0.000000 34 H 1.108991 1.780636 1.781910 0.000000 35 H 4.123749 3.738745 5.012296 4.657383 0.000000 36 H 2.962883 2.378424 3.660369 3.760184 1.756124 37 H 5.432976 4.992058 5.816395 6.391938 3.125854 38 H 7.138842 6.970439 7.352915 8.130563 5.055213 39 O 7.832263 7.998912 8.024164 8.705962 6.094111 40 C 8.395876 8.726843 8.540554 9.190827 7.015246 41 H 9.404617 9.710870 9.503245 10.228112 7.979815 42 H 8.540695 8.908426 8.792580 9.242631 6.947826 43 H 7.936216 8.367204 7.974708 8.720768 7.119700 36 37 38 39 40 36 H 0.000000 37 H 2.838726 0.000000 38 H 5.022243 2.470539 0.000000 39 O 6.333976 4.501579 2.519276 0.000000 40 C 7.290119 5.788712 3.928583 1.427490 0.000000 41 H 8.233268 6.503294 4.378786 2.016750 1.091996 42 H 7.452021 6.165015 4.529415 2.094975 1.093502 43 H 7.197068 5.978806 4.325895 2.089204 1.096648 41 42 43 41 H 0.000000 42 H 1.789486 0.000000 43 H 1.788455 1.782108 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 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 -0.532886 0.506407 0.217506 2 6 0 0.401724 -0.620743 -0.128027 3 6 0 1.699073 -0.175072 0.146387 4 6 0 2.780900 -1.025117 -0.084778 5 6 0 2.470682 -2.285197 -0.648397 6 6 0 1.179279 -2.651816 -1.027234 7 6 0 0.091304 -1.793921 -0.779382 8 6 0 -1.335550 -1.942782 -1.278857 9 6 0 -2.302781 -0.955798 -0.571410 10 6 0 -1.845198 0.526027 -0.563096 11 6 0 -1.726239 1.445413 -1.789984 12 6 0 -1.340533 2.870189 -1.262416 13 6 0 -0.208578 2.942849 -0.181566 14 6 0 0.469557 1.605292 -0.194114 15 8 0 1.697293 1.202886 0.457453 16 1 0 0.661056 1.451739 -1.266996 17 8 0 -0.000377 3.921367 0.498471 18 1 0 -1.020808 3.511200 -2.094864 19 1 0 -2.216446 3.359250 -0.820311 20 1 0 -0.989444 1.082734 -2.516535 21 1 0 -2.681266 1.515466 -2.324601 22 1 0 -2.591280 1.044616 0.052797 23 1 0 -3.292903 -1.024792 -1.050907 24 7 0 -2.389049 -1.390043 0.856000 25 6 0 -2.222514 -0.368391 1.892830 26 6 0 -0.915398 0.452035 1.721806 27 1 0 -0.101940 0.008005 2.300869 28 1 0 -1.077425 1.465640 2.110450 29 1 0 -2.195889 -0.892025 2.855145 30 1 0 -3.093386 0.315136 1.950600 31 6 0 -3.525477 -2.255517 1.112586 32 1 0 -3.556697 -3.064506 0.374568 33 1 0 -3.428971 -2.714603 2.103186 34 1 0 -4.500000 -1.727424 1.076747 35 1 0 -1.365017 -1.777041 -2.367181 36 1 0 -1.707311 -2.962405 -1.117494 37 1 0 1.027052 -3.605585 -1.527304 38 1 0 3.306996 -2.952318 -0.835452 39 8 0 4.100767 -0.765289 0.130769 40 6 0 4.446771 0.370875 0.922690 41 1 0 5.525001 0.300780 1.080683 42 1 0 4.204785 1.307899 0.413598 43 1 0 3.930952 0.348425 1.890194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3941036 0.2922345 0.2087723 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.5484671660D+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 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 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 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 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 25 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 **** 26 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 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 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 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 34 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 35 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 36 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 37 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 38 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 39 0 S 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 **** 40 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 **** 41 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 **** 42 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 **** 43 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 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1960.1609486371 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 372 RedAO= T EigKep= 3.36D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -978.902530428 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17867 -19.17024 -19.14645 -14.32512 -10.28647 Alpha occ. eigenvalues -- -10.25099 -10.24559 -10.23573 -10.22826 -10.22639 Alpha occ. eigenvalues -- -10.21331 -10.20803 -10.20682 -10.20654 -10.20617 Alpha occ. eigenvalues -- -10.20242 -10.19047 -10.18850 -10.18794 -10.18359 Alpha occ. eigenvalues -- -10.18218 -10.18196 -1.06833 -1.05227 -1.04384 Alpha occ. eigenvalues -- -0.92951 -0.86397 -0.84262 -0.78908 -0.78593 Alpha occ. eigenvalues -- -0.75776 -0.73861 -0.73243 -0.70871 -0.68503 Alpha occ. eigenvalues -- -0.66572 -0.64740 -0.62695 -0.60414 -0.59139 Alpha occ. eigenvalues -- -0.58779 -0.53776 -0.53470 -0.51600 -0.50539 Alpha occ. eigenvalues -- -0.49162 -0.48388 -0.47690 -0.46488 -0.46012 Alpha occ. eigenvalues -- -0.45789 -0.45427 -0.44366 -0.43797 -0.43484 Alpha occ. eigenvalues -- -0.42975 -0.41653 -0.41111 -0.40858 -0.40086 Alpha occ. eigenvalues -- -0.39240 -0.38332 -0.38102 -0.37788 -0.36881 Alpha occ. eigenvalues -- -0.36519 -0.35636 -0.35463 -0.34929 -0.34477 Alpha occ. eigenvalues -- -0.33355 -0.32906 -0.31845 -0.30993 -0.29777 Alpha occ. eigenvalues -- -0.29104 -0.25049 -0.22305 -0.20729 -0.20160 Alpha virt. eigenvalues -- -0.02033 0.00362 0.01645 0.06536 0.07472 Alpha virt. eigenvalues -- 0.08691 0.09641 0.11317 0.12111 0.12489 Alpha virt. eigenvalues -- 0.12797 0.13184 0.13703 0.13866 0.14006 Alpha virt. eigenvalues -- 0.14521 0.14946 0.15917 0.16493 0.16776 Alpha virt. eigenvalues -- 0.17381 0.17458 0.17938 0.18484 0.18864 Alpha virt. eigenvalues -- 0.19332 0.20141 0.20224 0.20758 0.21827 Alpha virt. eigenvalues -- 0.21898 0.22982 0.23445 0.23865 0.25162 Alpha virt. eigenvalues -- 0.26082 0.26717 0.27784 0.28052 0.29341 Alpha virt. eigenvalues -- 0.30689 0.31671 0.32801 0.34042 0.36182 Alpha virt. eigenvalues -- 0.36390 0.39024 0.39655 0.43455 0.48675 Alpha virt. eigenvalues -- 0.49046 0.49733 0.51087 0.51644 0.53031 Alpha virt. eigenvalues -- 0.53197 0.53832 0.54223 0.54544 0.55689 Alpha virt. eigenvalues -- 0.56165 0.56825 0.57784 0.57973 0.58333 Alpha virt. eigenvalues -- 0.58856 0.59815 0.60486 0.61226 0.62038 Alpha virt. eigenvalues -- 0.63044 0.63375 0.64341 0.64872 0.65597 Alpha virt. eigenvalues -- 0.66931 0.68043 0.68435 0.69198 0.70406 Alpha virt. eigenvalues -- 0.71127 0.71830 0.72591 0.74222 0.75152 Alpha virt. eigenvalues -- 0.76002 0.76679 0.77248 0.78201 0.79461 Alpha virt. eigenvalues -- 0.80909 0.81370 0.82213 0.82789 0.83623 Alpha virt. eigenvalues -- 0.84451 0.84978 0.85515 0.86020 0.86390 Alpha virt. eigenvalues -- 0.86830 0.87470 0.87953 0.88352 0.89343 Alpha virt. eigenvalues -- 0.89854 0.90630 0.91296 0.91601 0.91802 Alpha virt. eigenvalues -- 0.92279 0.92530 0.93354 0.94065 0.94525 Alpha virt. eigenvalues -- 0.96722 0.97199 0.97625 0.98649 0.99198 Alpha virt. eigenvalues -- 1.00440 1.01797 1.03533 1.04067 1.04663 Alpha virt. eigenvalues -- 1.05453 1.06592 1.08690 1.10212 1.10881 Alpha virt. eigenvalues -- 1.12748 1.14087 1.15015 1.16427 1.17750 Alpha virt. eigenvalues -- 1.18751 1.20770 1.22085 1.22847 1.24078 Alpha virt. eigenvalues -- 1.25958 1.28256 1.31552 1.31963 1.35023 Alpha virt. eigenvalues -- 1.36267 1.38619 1.40302 1.41514 1.42798 Alpha virt. eigenvalues -- 1.45169 1.46261 1.46646 1.48083 1.50273 Alpha virt. eigenvalues -- 1.51032 1.51834 1.55269 1.56208 1.59100 Alpha virt. eigenvalues -- 1.60325 1.62425 1.65489 1.66859 1.67118 Alpha virt. eigenvalues -- 1.69254 1.69613 1.70948 1.72654 1.74668 Alpha virt. eigenvalues -- 1.74925 1.78099 1.79323 1.80782 1.81040 Alpha virt. eigenvalues -- 1.81966 1.82301 1.84034 1.84950 1.85700 Alpha virt. eigenvalues -- 1.87217 1.87689 1.88234 1.88622 1.89658 Alpha virt. eigenvalues -- 1.91399 1.91722 1.92228 1.93573 1.94183 Alpha virt. eigenvalues -- 1.95399 1.96433 1.97649 1.98254 1.98812 Alpha virt. eigenvalues -- 2.01300 2.01605 2.02291 2.03980 2.04771 Alpha virt. eigenvalues -- 2.05157 2.05947 2.07406 2.09899 2.10661 Alpha virt. eigenvalues -- 2.12091 2.13045 2.13724 2.13805 2.14137 Alpha virt. eigenvalues -- 2.16704 2.18902 2.20217 2.22337 2.22827 Alpha virt. eigenvalues -- 2.23215 2.23522 2.25961 2.26385 2.27425 Alpha virt. eigenvalues -- 2.28148 2.30250 2.31235 2.32910 2.33368 Alpha virt. eigenvalues -- 2.34349 2.35761 2.36404 2.37296 2.39774 Alpha virt. eigenvalues -- 2.40097 2.42117 2.43563 2.45307 2.45597 Alpha virt. eigenvalues -- 2.49879 2.51100 2.53626 2.54029 2.54491 Alpha virt. eigenvalues -- 2.56790 2.58533 2.60705 2.61772 2.63693 Alpha virt. eigenvalues -- 2.65709 2.67323 2.67674 2.69406 2.71152 Alpha virt. eigenvalues -- 2.72389 2.74420 2.75052 2.77630 2.79762 Alpha virt. eigenvalues -- 2.83699 2.84393 2.85602 2.88105 2.89844 Alpha virt. eigenvalues -- 2.92392 2.96376 2.98053 3.00664 3.02699 Alpha virt. eigenvalues -- 3.04172 3.10543 3.16683 3.31149 3.45789 Alpha virt. eigenvalues -- 4.03587 4.05634 4.08905 4.10985 4.16815 Alpha virt. eigenvalues -- 4.20212 4.23581 4.25999 4.30568 4.33074 Alpha virt. eigenvalues -- 4.35753 4.38860 4.41596 4.46348 4.48578 Alpha 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0.000007 -0.000044 0.000193 -0.000054 -0.000133 23 H -0.008314 -0.002110 -0.000095 0.010633 0.002751 -0.002487 24 N 0.329993 -0.040498 -0.040280 -0.049925 0.005558 -0.003791 25 C -0.052566 0.005756 -0.002442 -0.007963 -0.000202 0.000116 26 C 0.005145 -0.000205 0.000160 -0.000284 -0.000029 0.000009 27 H -0.000071 0.000002 -0.000023 0.000012 0.000002 -0.000007 28 H -0.000177 0.000002 -0.000004 0.000018 0.000002 -0.000001 29 H -0.004022 0.000203 0.006768 -0.002057 0.000001 -0.000011 30 H -0.005044 -0.000477 -0.001831 0.013571 0.000022 0.000004 31 C 4.965472 0.377333 0.379498 0.349867 -0.000080 0.000742 32 H 0.377333 0.573546 -0.024779 -0.043832 -0.000367 0.004202 33 H 0.379498 -0.024779 0.571625 -0.044964 0.000001 -0.000251 34 H 0.349867 -0.043832 -0.044964 0.665497 0.000054 0.000103 35 H -0.000080 -0.000367 0.000001 0.000054 0.614135 -0.037477 36 H 0.000742 0.004202 -0.000251 0.000103 -0.037477 0.588046 37 H -0.000001 0.000000 0.000000 0.000000 0.000666 0.002812 38 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000001 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C -0.000192 0.000004 -0.000107 0.000020 0.000000 0.000043 2 C 0.005026 0.000263 0.004417 0.000120 0.000020 -0.000135 3 C 0.000421 0.007421 -0.055683 -0.009327 0.000132 0.002500 4 C 0.004487 -0.036289 0.265696 -0.033938 0.002514 -0.004287 5 C -0.042351 0.344967 -0.057769 0.003886 -0.000180 -0.000055 6 C 0.354858 -0.039050 0.002880 -0.000091 0.000001 0.000011 7 C -0.043875 0.003981 0.000318 -0.000034 0.000000 -0.000011 8 C -0.006078 -0.000129 0.000001 0.000000 0.000000 0.000000 9 C 0.000054 0.000001 0.000000 0.000000 0.000000 0.000000 10 C -0.000001 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000008 14 C 0.000005 0.000004 -0.000023 0.000130 -0.000008 -0.000021 15 O 0.000002 -0.000042 -0.001193 -0.003614 0.000279 0.005744 16 H 0.000004 0.000000 0.000001 0.000021 0.000000 -0.000009 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 24 N -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000003 0.000000 0.000002 -0.000005 0.000000 -0.000001 27 H 0.000001 0.000000 0.000000 -0.000004 0.000000 -0.000003 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C -0.000001 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 35 H 0.000666 0.000001 0.000000 0.000000 0.000000 0.000000 36 H 0.002812 -0.000001 0.000000 0.000000 0.000000 0.000000 37 H 0.609366 -0.006167 -0.000047 0.000003 0.000000 0.000000 38 H -0.006167 0.588608 0.000280 -0.000225 -0.000027 0.000026 39 O -0.000047 0.000280 8.223030 0.239603 -0.033286 -0.032554 40 C 0.000003 -0.000225 0.239603 4.902741 0.378150 0.370564 41 H 0.000000 -0.000027 -0.033286 0.378150 0.555401 -0.032517 42 H 0.000000 0.000026 -0.032554 0.370564 -0.032517 0.562113 43 H 0.000000 0.000032 -0.035673 0.365069 -0.030724 -0.042423 43 1 C 0.000017 2 C -0.000217 3 C 0.006773 4 C -0.003197 5 C 0.000378 6 C -0.000011 7 C -0.000002 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000002 14 C 0.000132 15 O 0.000390 16 H 0.000001 17 O 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 N 0.000000 25 C 0.000000 26 C -0.000003 27 H 0.000068 28 H -0.000001 29 H 0.000000 30 H 0.000000 31 C 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000032 39 O -0.035673 40 C 0.365069 41 H -0.030724 42 H -0.042423 43 H 0.583410 Mulliken charges: 1 1 C -0.031596 2 C -0.006326 3 C 0.306331 4 C 0.311504 5 C -0.180307 6 C -0.211243 7 C 0.158850 8 C -0.329608 9 C 0.008777 10 C -0.111557 11 C -0.297767 12 C -0.382174 13 C 0.441795 14 C 0.063765 15 O -0.565914 16 H 0.159116 17 O -0.444448 18 H 0.178160 19 H 0.175563 20 H 0.152526 21 H 0.146543 22 H 0.140336 23 H 0.112793 24 N -0.389982 25 C -0.125549 26 C -0.275441 27 H 0.161375 28 H 0.150375 29 H 0.146668 30 H 0.114284 31 C -0.297474 32 H 0.149740 33 H 0.151436 34 H 0.118179 35 H 0.142032 36 H 0.147599 37 H 0.121013 38 H 0.136339 39 O -0.519894 40 C -0.213067 41 H 0.160245 42 H 0.171025 43 H 0.155978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031596 2 C -0.006326 3 C 0.306331 4 C 0.311504 5 C -0.043969 6 C -0.090230 7 C 0.158850 8 C -0.039978 9 C 0.121570 10 C 0.028779 11 C 0.001303 12 C -0.028451 13 C 0.441795 14 C 0.222881 15 O -0.565914 17 O -0.444448 24 N -0.389982 25 C 0.135403 26 C 0.036309 31 C 0.121881 39 O -0.519894 40 C 0.274182 Electronic spatial extent (au): = 5713.0221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7612 Y= -1.3488 Z= -1.5188 Tot= 3.4278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.4429 YY= -139.1194 ZZ= -124.4950 XY= 1.3754 XZ= 2.9229 YZ= -5.0211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2429 YY= -10.4337 ZZ= 4.1908 XY= 1.3754 XZ= 2.9229 YZ= -5.0211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.0622 YYY= -57.5722 ZZZ= 12.4085 XYY= -7.4761 XXY= 18.9089 XXZ= 18.2103 XZZ= 1.5308 YZZ= 6.9168 YYZ= -30.7777 XYZ= 4.2065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3763.9317 YYYY= -2882.7003 ZZZZ= -966.5598 XXXY= 94.1057 XXXZ= 92.7912 YYYX= -16.1534 YYYZ= -54.0354 ZZZX= 7.9208 ZZZY= -17.3569 XXYY= -1050.9685 XXZZ= -791.6120 YYZZ= -588.2743 XXYZ= 3.7517 YYXZ= -13.5491 ZZXY= 8.4848 N-N= 1.960160948637D+03 E-N=-6.196423043483D+03 KE= 9.698664812785D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.178673 29.025020 2 O -19.170243 29.023551 3 O -19.146451 29.025606 4 O -14.325123 21.959932 5 O -10.286470 15.887872 6 O -10.250989 15.888237 7 O -10.245592 15.885243 8 O -10.235732 15.884209 9 O -10.228261 15.884312 10 O -10.226393 15.892495 11 O -10.213307 15.887350 12 O -10.208029 15.890911 13 O -10.206824 15.883603 14 O -10.206543 15.888394 15 O -10.206168 15.883630 16 O -10.202422 15.888372 17 O -10.190469 15.885320 18 O -10.188500 15.886044 19 O -10.187944 15.880388 20 O -10.183586 15.879238 21 O -10.182180 15.882625 22 O -10.181958 15.880587 23 O -1.068327 2.360655 24 O -1.052265 2.545361 25 O -1.043836 2.681810 26 O -0.929512 1.610206 27 O -0.863967 1.586022 28 O -0.842615 1.490630 29 O -0.789078 1.443850 30 O -0.785935 1.508369 31 O -0.757761 1.619529 32 O -0.738610 1.639200 33 O -0.732431 1.599313 34 O -0.708709 1.563645 35 O -0.685028 1.622419 36 O -0.665715 1.501364 37 O -0.647398 1.463290 38 O -0.626954 1.462195 39 O -0.604144 1.430736 40 O -0.591386 1.540635 41 O -0.587790 1.525468 42 O -0.537764 1.569123 43 O -0.534697 1.476564 44 O -0.515998 1.485350 45 O -0.505388 1.418653 46 O -0.491620 1.350672 47 O -0.483881 1.155170 48 O -0.476904 1.289486 49 O -0.464881 1.236789 50 O -0.460120 1.540960 51 O -0.457894 1.333370 52 O -0.454268 1.547783 53 O -0.443662 1.291211 54 O -0.437974 1.358171 55 O -0.434839 1.412118 56 O -0.429746 1.373205 57 O -0.416526 1.387133 58 O -0.411108 1.150615 59 O -0.408583 1.397031 60 O -0.400860 1.432603 61 O -0.392404 1.282568 62 O -0.383320 1.425933 63 O -0.381021 1.536864 64 O -0.377879 1.295226 65 O -0.368814 1.451312 66 O -0.365194 1.363674 67 O -0.356357 1.448846 68 O -0.354631 1.403990 69 O -0.349292 1.434099 70 O -0.344766 1.789445 71 O -0.333551 1.684237 72 O -0.329057 1.788163 73 O -0.318451 1.625138 74 O -0.309932 1.676742 75 O -0.297767 1.568614 76 O -0.291036 1.668147 77 O -0.250488 2.195064 78 O -0.223045 1.478290 79 O -0.207290 1.707532 80 O -0.201603 1.735716 81 V -0.020327 1.900574 82 V 0.003617 1.504220 83 V 0.016445 1.593207 84 V 0.065359 1.344709 85 V 0.074716 1.210581 86 V 0.086913 1.134117 87 V 0.096415 0.957632 88 V 0.113171 1.398645 89 V 0.121106 1.197052 90 V 0.124894 1.177385 91 V 0.127973 1.116311 92 V 0.131841 1.086152 93 V 0.137027 1.372898 94 V 0.138657 1.281554 95 V 0.140056 1.393393 96 V 0.145213 1.846583 97 V 0.149465 1.386119 98 V 0.159169 1.237175 99 V 0.164931 1.085832 100 V 0.167760 1.280868 101 V 0.173808 1.225675 102 V 0.174581 1.200578 103 V 0.179378 1.309112 104 V 0.184835 1.334554 105 V 0.188642 1.658951 106 V 0.193315 1.337056 107 V 0.201411 1.685606 108 V 0.202237 1.669557 109 V 0.207578 1.604418 110 V 0.218268 1.792305 111 V 0.218978 1.625051 112 V 0.229819 1.653310 113 V 0.234447 1.755019 114 V 0.238649 1.832149 115 V 0.251623 1.729433 116 V 0.260816 2.054632 117 V 0.267171 1.705722 118 V 0.277844 2.114229 119 V 0.280522 1.883887 120 V 0.293414 1.974674 121 V 0.306889 2.023729 122 V 0.316713 2.452325 123 V 0.328011 2.105121 124 V 0.340417 2.050055 125 V 0.361816 1.940101 126 V 0.363904 2.079205 127 V 0.390236 2.058746 128 V 0.396554 2.017671 129 V 0.434550 2.096968 130 V 0.486754 1.991562 131 V 0.490456 2.188127 132 V 0.497330 2.081416 133 V 0.510874 2.170399 134 V 0.516444 1.997427 135 V 0.530312 2.070298 136 V 0.531968 2.091373 137 V 0.538321 2.215148 138 V 0.542228 1.927156 139 V 0.545436 2.246358 140 V 0.556886 2.274660 141 V 0.561647 2.072787 142 V 0.568247 2.212735 143 V 0.577844 2.255475 144 V 0.579727 1.965958 145 V 0.583335 2.201006 146 V 0.588561 2.363399 147 V 0.598147 2.260295 148 V 0.604855 2.198185 149 V 0.612261 2.437260 150 V 0.620378 2.446747 151 V 0.630444 2.498116 152 V 0.633748 2.368280 153 V 0.643406 2.549597 154 V 0.648720 2.397710 155 V 0.655975 2.274247 156 V 0.669312 2.400318 157 V 0.680432 2.880502 158 V 0.684347 2.645661 159 V 0.691976 2.361188 160 V 0.704058 2.534408 161 V 0.711271 2.303812 162 V 0.718298 2.627550 163 V 0.725906 2.420657 164 V 0.742221 2.389346 165 V 0.751524 2.402130 166 V 0.760018 2.313671 167 V 0.766792 2.462306 168 V 0.772477 2.492245 169 V 0.782014 2.415052 170 V 0.794609 2.560111 171 V 0.809093 2.460235 172 V 0.813697 2.555924 173 V 0.822133 2.573676 174 V 0.827893 2.651159 175 V 0.836227 2.503196 176 V 0.844506 2.640339 177 V 0.849780 2.675337 178 V 0.855153 2.575285 179 V 0.860196 2.550577 180 V 0.863896 2.668634 181 V 0.868305 2.547612 182 V 0.874698 2.662547 183 V 0.879534 2.490214 184 V 0.883523 2.602486 185 V 0.893427 2.513021 186 V 0.898535 2.575942 187 V 0.906296 2.559398 188 V 0.912961 2.490538 189 V 0.916014 2.478845 190 V 0.918024 2.510755 191 V 0.922791 2.509730 192 V 0.925295 2.565719 193 V 0.933541 2.585586 194 V 0.940655 2.528128 195 V 0.945248 2.516112 196 V 0.967220 2.589423 197 V 0.971994 2.634229 198 V 0.976247 2.597502 199 V 0.986490 2.547312 200 V 0.991978 2.528680 201 V 1.004397 2.646042 202 V 1.017967 2.747619 203 V 1.035329 2.544077 204 V 1.040667 2.740398 205 V 1.046625 2.556119 206 V 1.054532 2.739000 207 V 1.065923 2.891700 208 V 1.086898 2.606843 209 V 1.102123 2.747061 210 V 1.108815 2.749306 211 V 1.127479 2.782642 212 V 1.140874 2.479121 213 V 1.150153 2.544427 214 V 1.164270 2.642247 215 V 1.177503 2.635306 216 V 1.187505 2.521704 217 V 1.207701 2.598627 218 V 1.220847 2.483703 219 V 1.228470 2.648155 220 V 1.240776 2.618357 221 V 1.259581 2.566882 222 V 1.282557 2.609454 223 V 1.315519 2.737850 224 V 1.319631 2.653592 225 V 1.350226 2.595423 226 V 1.362667 2.616602 227 V 1.386189 2.633491 228 V 1.403023 2.581824 229 V 1.415141 2.628483 230 V 1.427980 2.639521 231 V 1.451690 2.714283 232 V 1.462608 2.728589 233 V 1.466460 2.654905 234 V 1.480826 2.800039 235 V 1.502731 2.771253 236 V 1.510315 2.822284 237 V 1.518338 2.752689 238 V 1.552694 2.790561 239 V 1.562083 2.940908 240 V 1.590998 2.826550 241 V 1.603247 2.871424 242 V 1.624252 2.928375 243 V 1.654889 2.953153 244 V 1.668594 2.958491 245 V 1.671176 2.913537 246 V 1.692542 3.087818 247 V 1.696131 2.984811 248 V 1.709476 2.987037 249 V 1.726537 3.036723 250 V 1.746676 3.086360 251 V 1.749248 3.052526 252 V 1.780989 3.135231 253 V 1.793227 3.181738 254 V 1.807821 3.075402 255 V 1.810399 3.165690 256 V 1.819664 3.215058 257 V 1.823006 3.291417 258 V 1.840343 3.193993 259 V 1.849496 3.151801 260 V 1.856997 3.278216 261 V 1.872168 3.283299 262 V 1.876889 3.190854 263 V 1.882343 3.196926 264 V 1.886220 3.234496 265 V 1.896582 3.301393 266 V 1.913990 3.313249 267 V 1.917224 3.287874 268 V 1.922278 3.315961 269 V 1.935725 3.334594 270 V 1.941834 3.336837 271 V 1.953988 3.341935 272 V 1.964325 3.449135 273 V 1.976487 3.345090 274 V 1.982539 3.375566 275 V 1.988122 3.453224 276 V 2.013001 3.487702 277 V 2.016051 3.459864 278 V 2.022910 3.575565 279 V 2.039804 3.532002 280 V 2.047706 3.391165 281 V 2.051571 3.528499 282 V 2.059472 3.489422 283 V 2.074060 3.626226 284 V 2.098993 3.583237 285 V 2.106613 3.564067 286 V 2.120905 3.534452 287 V 2.130448 3.532168 288 V 2.137244 3.620468 289 V 2.138051 3.514659 290 V 2.141371 3.580775 291 V 2.167035 3.526319 292 V 2.189023 3.674853 293 V 2.202172 3.594198 294 V 2.223367 3.626617 295 V 2.228274 3.687641 296 V 2.232154 3.703299 297 V 2.235219 3.593990 298 V 2.259611 3.633267 299 V 2.263853 3.624451 300 V 2.274245 3.640577 301 V 2.281482 3.690913 302 V 2.302501 3.665058 303 V 2.312348 3.692389 304 V 2.329098 3.708713 305 V 2.333679 3.668609 306 V 2.343486 3.790420 307 V 2.357613 3.762611 308 V 2.364035 3.817551 309 V 2.372960 3.805323 310 V 2.397737 3.818382 311 V 2.400973 3.745411 312 V 2.421174 3.864098 313 V 2.435633 3.854269 314 V 2.453070 3.946206 315 V 2.455967 3.868666 316 V 2.498791 4.077984 317 V 2.510999 4.030773 318 V 2.536258 4.219474 319 V 2.540286 4.055408 320 V 2.544909 4.081522 321 V 2.567905 4.067259 322 V 2.585330 4.003493 323 V 2.607054 4.099057 324 V 2.617721 4.111177 325 V 2.636928 4.110707 326 V 2.657090 4.259496 327 V 2.673230 4.271716 328 V 2.676739 4.301039 329 V 2.694063 4.261905 330 V 2.711525 4.366823 331 V 2.723891 4.308744 332 V 2.744196 4.266163 333 V 2.750525 4.393879 334 V 2.776300 4.477150 335 V 2.797620 4.498552 336 V 2.836989 4.417822 337 V 2.843933 4.413164 338 V 2.856018 4.482912 339 V 2.881050 4.563241 340 V 2.898438 4.591116 341 V 2.923925 4.602015 342 V 2.963763 4.650215 343 V 2.980526 5.006074 344 V 3.006636 4.750205 345 V 3.026990 4.753146 346 V 3.041722 4.768662 347 V 3.105428 4.862565 348 V 3.166829 5.038039 349 V 3.311489 5.250336 350 V 3.457894 5.320403 351 V 4.035868 10.292642 352 V 4.056335 10.431739 353 V 4.089055 10.319618 354 V 4.109847 10.291765 355 V 4.168147 10.418566 356 V 4.202121 10.296490 357 V 4.235812 10.211959 358 V 4.259990 10.298384 359 V 4.305678 10.329396 360 V 4.330740 10.435708 361 V 4.357534 10.688633 362 V 4.388604 10.851493 363 V 4.415956 10.477448 364 V 4.463482 10.484821 365 V 4.485777 10.732673 366 V 4.530831 10.658690 367 V 4.573103 10.861422 368 V 4.688434 10.980505 369 V 4.724805 11.117647 370 V 4.756147 11.194427 371 V 4.946611 11.342955 372 V 5.028081 11.906335 Total kinetic energy from orbitals= 9.698664812785D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114315/Gau-25554.EIn" output file "/scratch/webmo-13362/114315/Gau-25554.EOu" message file "/scratch/webmo-13362/114315/Gau-25554.EMs" fchk file "/scratch/webmo-13362/114315/Gau-25554.EFC" mat. el file "/scratch/webmo-13362/114315/Gau-25554.EUF" Writing Wrt12E file "/scratch/webmo-13362/114315/Gau-25554.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 69378 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: C18H21O3N hydrocodone NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.20799 2 C 1 s Val( 2s) 0.88645 -0.10265 3 C 1 s Ryd( 3s) 0.00098 2.06979 4 C 1 s Ryd( 4s) 0.00003 4.33967 5 C 1 px Val( 2p) 1.06200 -0.06283 6 C 1 px Ryd( 3p) 0.00380 1.07353 7 C 1 py Val( 2p) 1.04279 -0.07285 8 C 1 py Ryd( 3p) 0.00315 1.00443 9 C 1 pz Val( 2p) 1.07448 -0.07081 10 C 1 pz Ryd( 3p) 0.00249 1.02880 11 C 1 dxy Ryd( 3d) 0.00099 2.38817 12 C 1 dxz Ryd( 3d) 0.00096 2.26162 13 C 1 dyz Ryd( 3d) 0.00061 2.09336 14 C 1 dx2y2 Ryd( 3d) 0.00056 2.21845 15 C 1 dz2 Ryd( 3d) 0.00099 2.32834 16 C 2 s Cor( 1s) 2.00000 -10.18195 17 C 2 s Val( 2s) 0.84912 -0.02024 18 C 2 s Ryd( 3s) 0.00203 1.27681 19 C 2 s Ryd( 4s) 0.00006 4.39332 20 C 2 px Val( 2p) 1.06629 -0.01985 21 C 2 px Ryd( 3p) 0.00383 1.18104 22 C 2 py Val( 2p) 1.08803 -0.02053 23 C 2 py Ryd( 3p) 0.00388 1.13808 24 C 2 pz Val( 2p) 1.05037 -0.07410 25 C 2 pz Ryd( 3p) 0.00294 0.89495 26 C 2 dxy Ryd( 3d) 0.00073 2.39593 27 C 2 dxz Ryd( 3d) 0.00061 2.08497 28 C 2 dyz Ryd( 3d) 0.00061 2.28468 29 C 2 dx2y2 Ryd( 3d) 0.00082 2.41515 30 C 2 dz2 Ryd( 3d) 0.00076 2.23339 31 C 3 s Cor( 1s) 2.00000 -10.23571 32 C 3 s Val( 2s) 0.83215 -0.06158 33 C 3 s Ryd( 3s) 0.00163 1.23415 34 C 3 s Ryd( 4s) 0.00017 4.18570 35 C 3 px Val( 2p) 1.08771 -0.01493 36 C 3 px Ryd( 3p) 0.00556 1.07178 37 C 3 py Val( 2p) 0.78655 -0.00017 38 C 3 py Ryd( 3p) 0.00584 1.06553 39 C 3 pz Val( 2p) 1.04284 -0.10638 40 C 3 pz Ryd( 3p) 0.00237 0.74321 41 C 3 dxy Ryd( 3d) 0.00144 2.46620 42 C 3 dxz Ryd( 3d) 0.00064 2.07723 43 C 3 dyz Ryd( 3d) 0.00139 2.10667 44 C 3 dx2y2 Ryd( 3d) 0.00147 2.47244 45 C 3 dz2 Ryd( 3d) 0.00081 2.31169 46 C 4 s Cor( 1s) 2.00000 -10.24556 47 C 4 s Val( 2s) 0.82617 -0.06218 48 C 4 s Ryd( 3s) 0.00111 1.43208 49 C 4 s Ryd( 4s) 0.00017 3.87208 50 C 4 px Val( 2p) 0.79226 0.02693 51 C 4 px Ryd( 3p) 0.00795 0.98117 52 C 4 py Val( 2p) 1.06215 -0.02744 53 C 4 py Ryd( 3p) 0.00377 0.94813 54 C 4 pz Val( 2p) 1.01739 -0.09158 55 C 4 pz Ryd( 3p) 0.00166 0.74134 56 C 4 dxy Ryd( 3d) 0.00166 2.43363 57 C 4 dxz Ryd( 3d) 0.00180 2.08875 58 C 4 dyz Ryd( 3d) 0.00059 2.16199 59 C 4 dx2y2 Ryd( 3d) 0.00144 2.44620 60 C 4 dz2 Ryd( 3d) 0.00069 2.22560 61 C 5 s Cor( 1s) 2.00000 -10.18222 62 C 5 s Val( 2s) 0.96471 -0.08814 63 C 5 s Ryd( 3s) 0.00067 1.21397 64 C 5 s Ryd( 4s) 0.00007 4.12473 65 C 5 px Val( 2p) 1.15030 -0.01988 66 C 5 px Ryd( 3p) 0.00516 1.00699 67 C 5 py Val( 2p) 1.08882 -0.02822 68 C 5 py Ryd( 3p) 0.00329 0.87146 69 C 5 pz Val( 2p) 1.04860 -0.07807 70 C 5 pz Ryd( 3p) 0.00134 0.68075 71 C 5 dxy Ryd( 3d) 0.00085 2.28922 72 C 5 dxz Ryd( 3d) 0.00050 2.01212 73 C 5 dyz Ryd( 3d) 0.00062 2.11126 74 C 5 dx2y2 Ryd( 3d) 0.00074 2.29141 75 C 5 dz2 Ryd( 3d) 0.00068 2.12140 76 C 6 s Cor( 1s) 2.00000 -10.18352 77 C 6 s Val( 2s) 0.95005 -0.07230 78 C 6 s Ryd( 3s) 0.00036 1.37366 79 C 6 s Ryd( 4s) 0.00007 3.97500 80 C 6 px Val( 2p) 1.05768 0.01042 81 C 6 px Ryd( 3p) 0.00368 0.72423 82 C 6 py Val( 2p) 1.15263 -0.04247 83 C 6 py Ryd( 3p) 0.00414 1.03086 84 C 6 pz Val( 2p) 1.05490 -0.07963 85 C 6 pz Ryd( 3p) 0.00157 0.76609 86 C 6 dxy Ryd( 3d) 0.00073 2.30317 87 C 6 dxz Ryd( 3d) 0.00064 2.07554 88 C 6 dyz Ryd( 3d) 0.00075 2.08375 89 C 6 dx2y2 Ryd( 3d) 0.00086 2.31964 90 C 6 dz2 Ryd( 3d) 0.00048 2.09193 91 C 7 s Cor( 1s) 2.00000 -10.18790 92 C 7 s Val( 2s) 0.86120 -0.02681 93 C 7 s Ryd( 3s) 0.00070 1.13092 94 C 7 s Ryd( 4s) 0.00008 4.28799 95 C 7 px Val( 2p) 1.07628 -0.00848 96 C 7 px Ryd( 3p) 0.00487 1.21932 97 C 7 py Val( 2p) 1.06566 -0.00850 98 C 7 py Ryd( 3p) 0.00346 0.92598 99 C 7 pz Val( 2p) 1.02095 -0.05495 100 C 7 pz Ryd( 3p) 0.00262 0.83887 101 C 7 dxy Ryd( 3d) 0.00071 2.35442 102 C 7 dxz Ryd( 3d) 0.00061 2.13606 103 C 7 dyz Ryd( 3d) 0.00060 2.28188 104 C 7 dx2y2 Ryd( 3d) 0.00073 2.37120 105 C 7 dz2 Ryd( 3d) 0.00056 2.16167 106 C 8 s Cor( 1s) 2.00000 -10.19044 107 C 8 s Val( 2s) 1.03095 -0.15317 108 C 8 s Ryd( 3s) 0.00060 1.61711 109 C 8 s Ryd( 4s) 0.00003 4.30845 110 C 8 px Val( 2p) 1.04518 -0.04398 111 C 8 px Ryd( 3p) 0.00155 0.65330 112 C 8 py Val( 2p) 1.18868 -0.07790 113 C 8 py Ryd( 3p) 0.00354 0.78819 114 C 8 pz Val( 2p) 1.18690 -0.07459 115 C 8 pz Ryd( 3p) 0.00258 0.80200 116 C 8 dxy Ryd( 3d) 0.00074 2.15096 117 C 8 dxz Ryd( 3d) 0.00051 2.06690 118 C 8 dyz Ryd( 3d) 0.00037 2.04940 119 C 8 dx2y2 Ryd( 3d) 0.00095 2.18252 120 C 8 dz2 Ryd( 3d) 0.00157 2.22280 121 C 9 s Cor( 1s) 2.00000 -10.22636 122 C 9 s Val( 2s) 0.94914 -0.13607 123 C 9 s Ryd( 3s) 0.00128 1.76891 124 C 9 s Ryd( 4s) 0.00004 4.35498 125 C 9 px Val( 2p) 1.16973 -0.08574 126 C 9 px Ryd( 3p) 0.00605 1.04790 127 C 9 py Val( 2p) 1.00784 -0.05129 128 C 9 py Ryd( 3p) 0.00266 0.76107 129 C 9 pz Val( 2p) 0.89323 -0.04334 130 C 9 pz Ryd( 3p) 0.00292 0.81653 131 C 9 dxy Ryd( 3d) 0.00063 2.14939 132 C 9 dxz Ryd( 3d) 0.00141 2.13267 133 C 9 dyz Ryd( 3d) 0.00087 2.16357 134 C 9 dx2y2 Ryd( 3d) 0.00110 2.21412 135 C 9 dz2 Ryd( 3d) 0.00131 2.27309 136 C 10 s Cor( 1s) 2.00000 -10.20240 137 C 10 s Val( 2s) 0.94297 -0.13326 138 C 10 s Ryd( 3s) 0.00138 1.78181 139 C 10 s Ryd( 4s) 0.00004 4.37246 140 C 10 px Val( 2p) 1.10851 -0.07366 141 C 10 px Ryd( 3p) 0.00345 0.86002 142 C 10 py Val( 2p) 1.09666 -0.06971 143 C 10 py Ryd( 3p) 0.00339 0.98636 144 C 10 pz Val( 2p) 1.10275 -0.07706 145 C 10 pz Ryd( 3p) 0.00417 1.02831 146 C 10 dxy Ryd( 3d) 0.00079 2.09471 147 C 10 dxz Ryd( 3d) 0.00114 2.20376 148 C 10 dyz Ryd( 3d) 0.00080 2.20509 149 C 10 dx2y2 Ryd( 3d) 0.00078 2.25017 150 C 10 dz2 Ryd( 3d) 0.00054 2.14065 151 C 11 s Cor( 1s) 2.00000 -10.20654 152 C 11 s Val( 2s) 1.03693 -0.17658 153 C 11 s Ryd( 3s) 0.00051 1.63119 154 C 11 s Ryd( 4s) 0.00003 4.26043 155 C 11 px Val( 2p) 1.24451 -0.10267 156 C 11 px Ryd( 3p) 0.00403 0.95306 157 C 11 py Val( 2p) 1.03028 -0.06960 158 C 11 py Ryd( 3p) 0.00167 0.66700 159 C 11 pz Val( 2p) 1.13623 -0.07423 160 C 11 pz Ryd( 3p) 0.00211 0.63745 161 C 11 dxy Ryd( 3d) 0.00046 1.95791 162 C 11 dxz Ryd( 3d) 0.00148 2.15438 163 C 11 dyz Ryd( 3d) 0.00086 2.18606 164 C 11 dx2y2 Ryd( 3d) 0.00098 2.14635 165 C 11 dz2 Ryd( 3d) 0.00032 2.01973 166 C 12 s Cor( 1s) 2.00000 -10.20677 167 C 12 s Val( 2s) 1.08376 -0.20431 168 C 12 s Ryd( 3s) 0.00082 1.52653 169 C 12 s Ryd( 4s) 0.00002 4.25366 170 C 12 px Val( 2p) 1.17126 -0.09896 171 C 12 px Ryd( 3p) 0.00153 0.73475 172 C 12 py Val( 2p) 1.11559 -0.08358 173 C 12 py Ryd( 3p) 0.00357 0.68900 174 C 12 pz Val( 2p) 1.17568 -0.09759 175 C 12 pz Ryd( 3p) 0.00259 0.80123 176 C 12 dxy Ryd( 3d) 0.00076 2.04399 177 C 12 dxz Ryd( 3d) 0.00117 2.16204 178 C 12 dyz Ryd( 3d) 0.00103 2.13928 179 C 12 dx2y2 Ryd( 3d) 0.00073 2.08184 180 C 12 dz2 Ryd( 3d) 0.00037 1.95659 181 C 13 s Cor( 1s) 2.00000 -10.28644 182 C 13 s Val( 2s) 0.84743 -0.11779 183 C 13 s Ryd( 3s) 0.00666 1.27834 184 C 13 s Ryd( 4s) 0.00024 4.04533 185 C 13 px Val( 2p) 0.88559 -0.07072 186 C 13 px Ryd( 3p) 0.00383 0.76269 187 C 13 py Val( 2p) 0.84093 0.01867 188 C 13 py Ryd( 3p) 0.01456 0.79315 189 C 13 pz Val( 2p) 0.80611 -0.05198 190 C 13 pz Ryd( 3p) 0.00773 0.76292 191 C 13 dxy Ryd( 3d) 0.00201 2.27494 192 C 13 dxz Ryd( 3d) 0.00125 2.22346 193 C 13 dyz Ryd( 3d) 0.00123 2.31950 194 C 13 dx2y2 Ryd( 3d) 0.00145 2.28306 195 C 13 dz2 Ryd( 3d) 0.00168 2.15863 196 C 14 s Cor( 1s) 2.00000 -10.25096 197 C 14 s Val( 2s) 0.95819 -0.16657 198 C 14 s Ryd( 3s) 0.00335 1.61463 199 C 14 s Ryd( 4s) 0.00008 4.45647 200 C 14 px Val( 2p) 0.82774 -0.05574 201 C 14 px Ryd( 3p) 0.00553 0.85318 202 C 14 py Val( 2p) 1.07937 -0.08059 203 C 14 py Ryd( 3p) 0.00398 0.90204 204 C 14 pz Val( 2p) 1.09891 -0.10921 205 C 14 pz Ryd( 3p) 0.00401 0.95767 206 C 14 dxy Ryd( 3d) 0.00134 2.32214 207 C 14 dxz Ryd( 3d) 0.00118 2.19764 208 C 14 dyz Ryd( 3d) 0.00054 2.05633 209 C 14 dx2y2 Ryd( 3d) 0.00160 2.21028 210 C 14 dz2 Ryd( 3d) 0.00230 2.22793 211 O 15 s Cor( 1s) 2.00000 -19.17862 212 O 15 s Val( 2s) 1.62498 -0.70343 213 O 15 s Ryd( 3s) 0.00024 2.41535 214 O 15 s Ryd( 4s) 0.00006 4.01059 215 O 15 px Val( 2p) 1.63289 -0.29347 216 O 15 px Ryd( 3p) 0.00171 1.38256 217 O 15 py Val( 2p) 1.45541 -0.27845 218 O 15 py Ryd( 3p) 0.00137 1.34336 219 O 15 pz Val( 2p) 1.80403 -0.30139 220 O 15 pz Ryd( 3p) 0.00198 1.17366 221 O 15 dxy Ryd( 3d) 0.00130 2.20997 222 O 15 dxz Ryd( 3d) 0.00197 2.16587 223 O 15 dyz Ryd( 3d) 0.00154 2.06477 224 O 15 dx2y2 Ryd( 3d) 0.00207 2.40499 225 O 15 dz2 Ryd( 3d) 0.00170 2.09636 226 H 16 s Val( 1s) 0.75151 0.07085 227 H 16 s Ryd( 2s) 0.00199 0.77292 228 O 17 s Cor( 1s) 2.00000 -19.14631 229 O 17 s Val( 2s) 1.69153 -0.66208 230 O 17 s Ryd( 3s) 0.00048 2.15123 231 O 17 s Ryd( 4s) 0.00004 3.60960 232 O 17 px Val( 2p) 1.65537 -0.25129 233 O 17 px Ryd( 3p) 0.00186 1.13853 234 O 17 py Val( 2p) 1.63244 -0.27494 235 O 17 py Ryd( 3p) 0.00093 1.22481 236 O 17 pz Val( 2p) 1.52557 -0.25837 237 O 17 pz Ryd( 3p) 0.00092 1.14771 238 O 17 dxy Ryd( 3d) 0.00265 2.03235 239 O 17 dxz Ryd( 3d) 0.00130 1.96484 240 O 17 dyz Ryd( 3d) 0.00371 2.36551 241 O 17 dx2y2 Ryd( 3d) 0.00260 2.16021 242 O 17 dz2 Ryd( 3d) 0.00248 1.98298 243 H 18 s Val( 1s) 0.72801 0.09237 244 H 18 s Ryd( 2s) 0.00082 0.64204 245 H 19 s Val( 1s) 0.73564 0.09560 246 H 19 s Ryd( 2s) 0.00145 0.65803 247 H 20 s Val( 1s) 0.76128 0.09115 248 H 20 s Ryd( 2s) 0.00144 0.70146 249 H 21 s Val( 1s) 0.74593 0.09773 250 H 21 s Ryd( 2s) 0.00141 0.64432 251 H 22 s Val( 1s) 0.74731 0.09148 252 H 22 s Ryd( 2s) 0.00226 0.79055 253 H 23 s Val( 1s) 0.76325 0.09732 254 H 23 s Ryd( 2s) 0.00273 0.66610 255 N 24 s Cor( 1s) 2.00000 -14.32510 256 N 24 s Val( 2s) 1.26182 -0.39412 257 N 24 s Ryd( 3s) 0.00138 1.83380 258 N 24 s Ryd( 4s) 0.00003 3.86640 259 N 24 px Val( 2p) 1.59350 -0.19082 260 N 24 px Ryd( 3p) 0.00450 1.12913 261 N 24 py Val( 2p) 1.42496 -0.17535 262 N 24 py Ryd( 3p) 0.00339 1.14855 263 N 24 pz Val( 2p) 1.23119 -0.16093 264 N 24 pz Ryd( 3p) 0.00137 1.13440 265 N 24 dxy Ryd( 3d) 0.00136 2.21709 266 N 24 dxz Ryd( 3d) 0.00047 2.04876 267 N 24 dyz Ryd( 3d) 0.00119 2.30717 268 N 24 dx2y2 Ryd( 3d) 0.00102 2.06005 269 N 24 dz2 Ryd( 3d) 0.00105 2.28766 270 C 25 s Cor( 1s) 2.00000 -10.21328 271 C 25 s Val( 2s) 1.01772 -0.16104 272 C 25 s Ryd( 3s) 0.00156 1.51533 273 C 25 s Ryd( 4s) 0.00005 4.33090 274 C 25 px Val( 2p) 1.11737 -0.06803 275 C 25 px Ryd( 3p) 0.00184 0.74524 276 C 25 py Val( 2p) 1.04081 -0.05410 277 C 25 py Ryd( 3p) 0.00341 0.80368 278 C 25 pz Val( 2p) 1.07021 -0.06369 279 C 25 pz Ryd( 3p) 0.00304 0.78065 280 C 25 dxy Ryd( 3d) 0.00162 2.23930 281 C 25 dxz Ryd( 3d) 0.00052 1.94519 282 C 25 dyz Ryd( 3d) 0.00155 2.25273 283 C 25 dx2y2 Ryd( 3d) 0.00071 2.03574 284 C 25 dz2 Ryd( 3d) 0.00126 2.18106 285 C 26 s Cor( 1s) 2.00000 -10.18847 286 C 26 s Val( 2s) 1.03386 -0.15763 287 C 26 s Ryd( 3s) 0.00084 1.62979 288 C 26 s Ryd( 4s) 0.00003 4.30200 289 C 26 px Val( 2p) 1.12769 -0.06626 290 C 26 px Ryd( 3p) 0.00417 0.76461 291 C 26 py Val( 2p) 1.20368 -0.07820 292 C 26 py Ryd( 3p) 0.00497 0.88803 293 C 26 pz Val( 2p) 1.07147 -0.05584 294 C 26 pz Ryd( 3p) 0.00208 0.64111 295 C 26 dxy Ryd( 3d) 0.00087 2.13876 296 C 26 dxz Ryd( 3d) 0.00078 2.14313 297 C 26 dyz Ryd( 3d) 0.00064 2.07821 298 C 26 dx2y2 Ryd( 3d) 0.00093 2.10109 299 C 26 dz2 Ryd( 3d) 0.00082 2.22761 300 H 27 s Val( 1s) 0.74525 0.12139 301 H 27 s Ryd( 2s) 0.00136 0.69304 302 H 28 s Val( 1s) 0.75111 0.10479 303 H 28 s Ryd( 2s) 0.00150 0.70181 304 H 29 s Val( 1s) 0.75291 0.10830 305 H 29 s Ryd( 2s) 0.00117 0.65413 306 H 30 s Val( 1s) 0.80131 0.07935 307 H 30 s Ryd( 2s) 0.00352 0.70501 308 C 31 s Cor( 1s) 2.00000 -10.20615 309 C 31 s Val( 2s) 1.08147 -0.18262 310 C 31 s Ryd( 3s) 0.00104 1.26586 311 C 31 s Ryd( 4s) 0.00004 4.26213 312 C 31 px Val( 2p) 1.02610 -0.05259 313 C 31 px Ryd( 3p) 0.00182 0.57212 314 C 31 py Val( 2p) 1.10839 -0.07067 315 C 31 py Ryd( 3p) 0.00152 0.67920 316 C 31 pz Val( 2p) 1.23406 -0.09074 317 C 31 pz Ryd( 3p) 0.00271 0.72971 318 C 31 dxy Ryd( 3d) 0.00141 2.20520 319 C 31 dxz Ryd( 3d) 0.00024 1.92891 320 C 31 dyz Ryd( 3d) 0.00149 2.15375 321 C 31 dx2y2 Ryd( 3d) 0.00146 2.00339 322 C 31 dz2 Ryd( 3d) 0.00123 2.09193 323 H 32 s Val( 1s) 0.77388 0.09208 324 H 32 s Ryd( 2s) 0.00076 0.68980 325 H 33 s Val( 1s) 0.77014 0.09488 326 H 33 s Ryd( 2s) 0.00092 0.66002 327 H 34 s Val( 1s) 0.80649 0.07134 328 H 34 s Ryd( 2s) 0.00346 0.67633 329 H 35 s Val( 1s) 0.75501 0.09403 330 H 35 s Ryd( 2s) 0.00155 0.68429 331 H 36 s Val( 1s) 0.74888 0.10268 332 H 36 s Ryd( 2s) 0.00127 0.70768 333 H 37 s Val( 1s) 0.76177 0.10981 334 H 37 s Ryd( 2s) 0.00089 0.58589 335 H 38 s Val( 1s) 0.74767 0.11737 336 H 38 s Ryd( 2s) 0.00108 0.60186 337 O 39 s Cor( 1s) 2.00000 -19.17021 338 O 39 s Val( 2s) 1.59217 -0.69025 339 O 39 s Ryd( 3s) 0.00066 2.33973 340 O 39 s Ryd( 4s) 0.00004 3.63087 341 O 39 px Val( 2p) 1.53893 -0.28773 342 O 39 px Ryd( 3p) 0.00174 1.26510 343 O 39 py Val( 2p) 1.64471 -0.28681 344 O 39 py Ryd( 3p) 0.00174 1.37070 345 O 39 pz Val( 2p) 1.73645 -0.29026 346 O 39 pz Ryd( 3p) 0.00180 1.19247 347 O 39 dxy Ryd( 3d) 0.00146 2.18063 348 O 39 dxz Ryd( 3d) 0.00149 2.02812 349 O 39 dyz Ryd( 3d) 0.00154 2.17303 350 O 39 dx2y2 Ryd( 3d) 0.00218 2.42480 351 O 39 dz2 Ryd( 3d) 0.00110 2.06010 352 C 40 s Cor( 1s) 2.00000 -10.22824 353 C 40 s Val( 2s) 1.10779 -0.20896 354 C 40 s Ryd( 3s) 0.00131 1.16744 355 C 40 s Ryd( 4s) 0.00003 4.23041 356 C 40 px Val( 2p) 1.19872 -0.09058 357 C 40 px Ryd( 3p) 0.00232 0.78374 358 C 40 py Val( 2p) 0.92353 -0.05433 359 C 40 py Ryd( 3p) 0.00203 0.56604 360 C 40 pz Val( 2p) 1.06947 -0.07240 361 C 40 pz Ryd( 3p) 0.00110 0.58787 362 C 40 dxy Ryd( 3d) 0.00070 1.91391 363 C 40 dxz Ryd( 3d) 0.00099 1.97812 364 C 40 dyz Ryd( 3d) 0.00166 2.16728 365 C 40 dx2y2 Ryd( 3d) 0.00208 2.20989 366 C 40 dz2 Ryd( 3d) 0.00147 2.01765 367 H 41 s Val( 1s) 0.77844 0.09438 368 H 41 s Ryd( 2s) 0.00060 0.62077 369 H 42 s Val( 1s) 0.78127 0.09653 370 H 42 s Ryd( 2s) 0.00149 0.68431 371 H 43 s Val( 1s) 0.79130 0.08305 372 H 43 s Ryd( 2s) 0.00150 0.66918 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.08025 2.00000 4.06571 0.01454 6.08025 C 2 -0.07006 2.00000 4.05380 0.01626 6.07006 C 3 0.22942 2.00000 3.74925 0.02133 5.77058 C 4 0.28119 2.00000 3.69797 0.02084 5.71881 C 5 -0.26635 2.00000 4.25243 0.01393 6.26635 C 6 -0.22855 2.00000 4.21527 0.01329 6.22855 C 7 -0.03900 2.00000 4.02408 0.01492 6.03900 C 8 -0.46415 2.00000 4.45171 0.01244 6.46415 C 9 -0.03821 2.00000 4.01994 0.01827 6.03821 C 10 -0.26737 2.00000 4.25088 0.01649 6.26737 C 11 -0.46040 2.00000 4.44795 0.01245 6.46040 C 12 -0.55887 2.00000 4.54628 0.01259 6.55887 C 13 0.57929 2.00000 3.38007 0.04064 5.42071 C 14 0.01189 2.00000 3.96420 0.02391 5.98811 O 15 -0.53124 2.00000 6.51732 0.01393 8.53124 H 16 0.24650 0.00000 0.75151 0.00199 0.75350 O 17 -0.52188 2.00000 6.50491 0.01698 8.52188 H 18 0.27116 0.00000 0.72801 0.00082 0.72884 H 19 0.26291 0.00000 0.73564 0.00145 0.73709 H 20 0.23728 0.00000 0.76128 0.00144 0.76272 H 21 0.25266 0.00000 0.74593 0.00141 0.74734 H 22 0.25043 0.00000 0.74731 0.00226 0.74957 H 23 0.23401 0.00000 0.76325 0.00273 0.76599 N 24 -0.52722 2.00000 5.51146 0.01577 7.52722 C 25 -0.26166 2.00000 4.24610 0.01557 6.26166 C 26 -0.45284 2.00000 4.43670 0.01614 6.45284 H 27 0.25339 0.00000 0.74525 0.00136 0.74661 H 28 0.24739 0.00000 0.75111 0.00150 0.75261 H 29 0.24591 0.00000 0.75291 0.00117 0.75409 H 30 0.19516 0.00000 0.80131 0.00352 0.80484 C 31 -0.46298 2.00000 4.45002 0.01296 6.46298 H 32 0.22536 0.00000 0.77388 0.00076 0.77464 H 33 0.22894 0.00000 0.77014 0.00092 0.77106 H 34 0.19005 0.00000 0.80649 0.00346 0.80995 H 35 0.24344 0.00000 0.75501 0.00155 0.75656 H 36 0.24985 0.00000 0.74888 0.00127 0.75015 H 37 0.23734 0.00000 0.76177 0.00089 0.76266 H 38 0.25126 0.00000 0.74767 0.00108 0.74874 O 39 -0.52600 2.00000 6.51225 0.01375 8.52600 C 40 -0.31320 2.00000 4.29952 0.01368 6.31320 H 41 0.22096 0.00000 0.77844 0.00060 0.77904 H 42 0.21723 0.00000 0.78127 0.00149 0.78277 H 43 0.20720 0.00000 0.79130 0.00150 0.79280 ==================================================================== * Total * 0.00000 43.99994 115.59619 0.40386 160.00000 Natural Population --------------------------------------------------------- Core 43.99994 ( 99.9999% of 44) Valence 115.59619 ( 99.6519% of 116) Natural Minimal Basis 159.59614 ( 99.7476% of 160) Natural Rydberg Basis 0.40386 ( 0.2524% of 160) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.89)2p( 3.18)3p( 0.01) C 2 [core]2s( 0.85)2p( 3.20)3p( 0.01) C 3 [core]2s( 0.83)2p( 2.92)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.83)2p( 2.87)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.96)2p( 3.29)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.27)3p( 0.01) C 7 [core]2s( 0.86)2p( 3.16)3p( 0.01) C 8 [core]2s( 1.03)2p( 3.42)3p( 0.01) C 9 [core]2s( 0.95)2p( 3.07)3p( 0.01)3d( 0.01) C 10 [core]2s( 0.94)2p( 3.31)3p( 0.01) C 11 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 12 [core]2s( 1.08)2p( 3.46)3p( 0.01) C 13 [core]2s( 0.85)2p( 2.53)3s( 0.01)3p( 0.03)3d( 0.01) C 14 [core]2s( 0.96)2p( 3.01)3p( 0.01)3d( 0.01) O 15 [core]2s( 1.62)2p( 4.89)3p( 0.01)3d( 0.01) H 16 1s( 0.75) O 17 [core]2s( 1.69)2p( 4.81)3d( 0.01) H 18 1s( 0.73) H 19 1s( 0.74) H 20 1s( 0.76) H 21 1s( 0.75) H 22 1s( 0.75) H 23 1s( 0.76) N 24 [core]2s( 1.26)2p( 4.25)3p( 0.01)3d( 0.01) C 25 [core]2s( 1.02)2p( 3.23)3p( 0.01)3d( 0.01) C 26 [core]2s( 1.03)2p( 3.40)3p( 0.01) H 27 1s( 0.75) H 28 1s( 0.75) H 29 1s( 0.75) H 30 1s( 0.80) C 31 [core]2s( 1.08)2p( 3.37)3p( 0.01)3d( 0.01) H 32 1s( 0.77) H 33 1s( 0.77) H 34 1s( 0.81) H 35 1s( 0.76) H 36 1s( 0.75) H 37 1s( 0.76) H 38 1s( 0.75) O 39 [core]2s( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 40 [core]2s( 1.11)2p( 3.19)3p( 0.01)3d( 0.01) H 41 1s( 0.78) H 42 1s( 0.78) H 43 1s( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 153.15863 6.84137 22 47 0 11 8 7 2 2 1.88 153.58571 6.41429 22 47 0 11 8 7 3 2 1.87 153.63280 6.36720 22 47 0 11 6 7 4 2 1.86 155.64895 4.35105 22 49 0 9 3 3 5 2 1.85 155.52822 4.47178 22 48 0 10 3 3 6 2 1.73 156.21740 3.78260 22 49 0 9 2 3 7 2 1.69 156.87623 3.12377 22 50 0 8 1 3 8 2 1.67 157.47863 2.52137 22 51 0 7 0 3 9 2 1.65 157.47863 2.52137 22 51 0 7 0 3 10 2 1.63 157.47863 2.52137 22 51 0 7 0 3 11 2 1.40 157.47863 2.52137 22 51 0 7 0 3 12 2 1.67 157.47863 2.52137 22 51 0 7 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 43.99994 (100.000% of 44) Valence Lewis 113.47869 ( 97.826% of 116) ================== ============================= Total Lewis 157.47863 ( 98.424% of 160) ----------------------------------------------------- Valence non-Lewis 2.25741 ( 1.411% of 160) Rydberg non-Lewis 0.26396 ( 0.165% of 160) ================== ============================= Total non-Lewis 2.52137 ( 1.576% of 160) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 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) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (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 16. (2.00000) CR ( 1) O 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) N 24 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 1) C 25 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1) C 26 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 1) C 31 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 21. (2.00000) CR ( 1) O 39 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 22. (2.00000) CR ( 1) C 40 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 23. (1.97172) LP ( 1) O 15 s( 44.88%)p 1.23( 55.05%)d 0.00( 0.07%) 0.0000 0.6699 0.0023 -0.0002 0.5469 -0.0011 0.4233 0.0006 0.2688 0.0008 -0.0196 -0.0120 -0.0116 -0.0042 0.0034 24. (1.88264) LP ( 2) O 15 s( 0.83%)p99.99( 99.04%)d 0.15( 0.12%) 0.0000 0.0913 0.0013 -0.0004 -0.4455 0.0055 -0.1280 -0.0009 0.8806 -0.0012 0.0114 -0.0116 -0.0165 0.0076 -0.0251 25. (1.97715) LP ( 1) O 17 s( 56.55%)p 0.77( 43.39%)d 0.00( 0.05%) 0.0000 0.7520 0.0072 -0.0008 0.1101 0.0001 0.5369 0.0018 0.3655 0.0011 -0.0044 -0.0056 -0.0178 0.0122 0.0014 26. (1.86993) LP ( 2) O 17 s( 0.01%)p 1.00( 99.80%)d 0.00( 0.19%) 0.0000 0.0077 0.0003 0.0000 0.7608 0.0081 -0.4699 -0.0053 0.4452 0.0055 -0.0230 -0.0225 -0.0042 -0.0227 -0.0188 27. (1.87647) LP ( 1) N 24 s( 12.18%)p 7.21( 87.77%)d 0.00( 0.05%) 0.0000 0.3489 0.0028 -0.0028 0.7544 -0.0162 -0.5474 0.0061 0.0928 0.0039 0.0186 -0.0028 0.0019 -0.0062 0.0109 28. (1.96322) LP ( 1) O 39 s( 39.10%)p 1.56( 60.82%)d 0.00( 0.08%) 0.0000 0.6253 0.0043 -0.0007 0.5632 -0.0028 -0.4934 0.0028 -0.2181 0.0009 0.0225 0.0122 -0.0063 -0.0038 0.0078 29. (1.85082) LP ( 2) O 39 s( 0.26%)p99.99( 99.63%)d 0.41( 0.11%) 0.0000 0.0512 0.0001 -0.0001 0.0805 0.0010 0.5291 -0.0013 -0.8425 0.0014 -0.0122 0.0232 -0.0082 -0.0107 -0.0142 30. (1.95144) BD ( 1) C 1- C 2 ( 50.53%) 0.7109* C 1 s( 24.44%)p 3.09( 75.50%)d 0.00( 0.06%) 0.0000 0.4944 0.0011 0.0002 0.4586 -0.0035 -0.7117 -0.0060 -0.1952 0.0012 -0.0182 -0.0076 0.0088 -0.0024 -0.0111 ( 49.47%) 0.7033* C 2 s( 29.79%)p 2.35( 70.16%)d 0.00( 0.05%) 0.0000 0.5457 0.0099 0.0021 -0.5865 -0.0013 0.5714 -0.0292 0.1739 -0.0053 -0.0150 -0.0024 0.0091 -0.0047 -0.0139 31. (1.96274) BD ( 1) C 1- C 10 ( 51.26%) 0.7160* C 1 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0000 0.5184 -0.0002 -0.0008 -0.7202 0.0030 0.0218 0.0139 -0.4598 -0.0006 -0.0021 0.0166 -0.0006 0.0131 -0.0014 ( 48.74%) 0.6981* C 10 s( 24.85%)p 3.02( 75.09%)d 0.00( 0.06%) 0.0000 0.4985 0.0004 0.0013 0.7546 0.0056 0.0162 0.0090 0.4255 -0.0005 0.0003 0.0189 -0.0010 0.0150 -0.0036 32. (1.94446) BD ( 1) C 1- C 14 ( 50.54%) 0.7109* C 1 s( 23.45%)p 3.26( 76.49%)d 0.00( 0.06%) 0.0000 0.4842 0.0002 0.0001 0.4880 -0.0103 0.7015 -0.0056 -0.1857 0.0050 0.0190 -0.0082 -0.0086 -0.0002 -0.0105 ( 49.46%) 0.7032* C 14 s( 27.16%)p 2.68( 72.78%)d 0.00( 0.05%) 0.0000 0.5211 0.0090 -0.0024 -0.5750 -0.0074 -0.5789 0.0154 0.2482 0.0128 0.0172 -0.0099 -0.0060 0.0019 -0.0105 33. (1.96420) BD ( 1) C 1- C 26 ( 52.26%) 0.7229* C 1 s( 25.22%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0000 0.5022 -0.0037 -0.0002 -0.1783 0.0039 0.0016 0.0126 0.8458 0.0077 0.0003 -0.0072 -0.0017 0.0016 0.0183 ( 47.74%) 0.6910* C 26 s( 26.67%)p 2.75( 73.28%)d 0.00( 0.06%) 0.0000 0.5164 -0.0038 -0.0023 0.2285 0.0095 0.0475 0.0095 -0.8235 0.0048 0.0014 -0.0081 -0.0014 0.0009 0.0222 34. (1.96693) BD ( 1) C 2- C 3 ( 50.82%) 0.7129* C 2 s( 32.22%)p 2.10( 67.71%)d 0.00( 0.07%) 0.0000 0.5676 0.0019 0.0002 0.7771 0.0050 0.1994 -0.0121 0.1827 -0.0001 0.0128 0.0072 0.0059 0.0147 -0.0140 ( 49.18%) 0.7013* C 3 s( 36.58%)p 1.73( 63.37%)d 0.00( 0.05%) 0.0000 0.6047 0.0081 0.0002 -0.7375 0.0097 -0.2691 -0.0159 -0.1300 0.0070 0.0105 0.0079 0.0037 0.0144 -0.0120 35. (1.96703) BD ( 1) C 2- C 7 ( 51.28%) 0.7161* C 2 s( 37.86%)p 1.64( 62.09%)d 0.00( 0.05%) 0.0000 0.6152 -0.0136 -0.0025 -0.1957 -0.0074 -0.6892 -0.0087 -0.3278 -0.0015 0.0056 0.0044 0.0171 -0.0110 -0.0051 ( 48.72%) 0.6980* C 7 s( 33.10%)p 2.02( 66.84%)d 0.00( 0.06%) 0.0000 0.5753 -0.0023 -0.0018 0.1599 -0.0005 0.6825 -0.0001 0.4208 0.0031 0.0068 0.0062 0.0182 -0.0117 -0.0066 36. (1.69435) BD ( 2) C 2- C 7 ( 50.83%) 0.7130* C 2 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0028 0.0079 -0.0004 0.1144 -0.0007 0.3976 0.0104 -0.9101 -0.0015 -0.0016 -0.0066 0.0076 0.0063 0.0130 ( 49.17%) 0.7012* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0037 -0.0037 -0.0005 0.1945 0.0046 0.4835 0.0074 -0.8531 0.0023 0.0080 -0.0100 -0.0093 -0.0058 -0.0143 37. (1.97940) BD ( 1) C 3- C 4 ( 50.92%) 0.7136* C 3 s( 38.68%)p 1.58( 61.26%)d 0.00( 0.05%) 0.0000 0.6219 -0.0035 -0.0023 0.6679 0.0075 -0.4014 0.0282 -0.0674 0.0068 -0.0179 -0.0045 0.0035 0.0094 -0.0101 ( 49.08%) 0.7005* C 4 s( 37.17%)p 1.69( 62.77%)d 0.00( 0.06%) 0.0000 0.6096 0.0086 0.0020 -0.5464 0.0096 0.5423 0.0016 0.1871 0.0015 -0.0199 -0.0062 0.0062 -0.0001 -0.0094 38. (1.67157) BD ( 2) C 3- C 4 ( 51.98%) 0.7209* C 3 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0001 0.0074 -0.0008 0.0689 0.0089 0.2755 -0.0067 -0.9585 0.0067 0.0007 -0.0072 0.0149 0.0077 0.0102 ( 48.02%) 0.6930* C 4 s( 0.03%)p99.99( 99.91%)d 1.80( 0.06%) 0.0000 0.0177 -0.0028 0.0006 0.0598 0.0045 0.3612 0.0087 -0.9300 0.0106 -0.0083 0.0216 -0.0058 -0.0024 -0.0011 39. (1.98477) BD ( 1) C 3- O 15 ( 33.20%) 0.5762* C 3 s( 24.51%)p 3.07( 75.32%)d 0.01( 0.18%) 0.0000 0.4948 -0.0126 0.0047 0.0602 0.0451 0.8291 0.0271 0.2428 0.0199 -0.0001 0.0020 0.0149 -0.0342 -0.0190 ( 66.80%) 0.8173* O 15 s( 27.65%)p 2.61( 72.19%)d 0.01( 0.16%) 0.0000 0.5258 -0.0030 0.0002 0.0716 0.0120 -0.8349 -0.0050 -0.1396 0.0090 0.0101 0.0067 0.0209 -0.0287 -0.0154 40. (1.96940) BD ( 1) C 4- C 5 ( 50.98%) 0.7140* C 4 s( 36.18%)p 1.76( 63.78%)d 0.00( 0.04%) 0.0000 0.6015 0.0023 0.0002 -0.1502 0.0375 -0.7310 0.0021 -0.2819 0.0046 0.0065 0.0020 0.0127 -0.0139 -0.0064 ( 49.02%) 0.7001* C 5 s( 34.18%)p 1.92( 65.76%)d 0.00( 0.07%) 0.0000 0.5846 -0.0050 0.0024 0.1754 0.0317 0.7085 0.0038 0.3519 0.0039 0.0067 0.0042 0.0179 -0.0150 -0.0094 41. (1.99143) BD ( 1) C 4- O 39 ( 33.20%) 0.5762* C 4 s( 26.33%)p 2.79( 73.50%)d 0.01( 0.17%) 0.0000 0.5127 -0.0197 -0.0051 0.8200 0.0463 0.2012 -0.0138 0.1408 -0.0053 0.0154 0.0125 0.0027 0.0314 -0.0184 ( 66.80%) 0.8173* O 39 s( 32.72%)p 2.05( 67.14%)d 0.00( 0.14%) 0.0000 0.5720 -0.0013 0.0012 -0.7989 -0.0027 -0.1324 -0.0038 -0.1248 -0.0036 -0.0008 0.0019 0.0027 0.0322 -0.0194 42. (1.97732) BD ( 1) C 5- C 6 ( 50.06%) 0.7075* C 5 s( 37.00%)p 1.70( 62.95%)d 0.00( 0.06%) 0.0000 0.6081 -0.0113 0.0007 -0.7351 -0.0046 -0.2219 -0.0312 -0.1966 -0.0144 0.0060 0.0095 0.0046 0.0167 -0.0121 ( 49.94%) 0.7067* C 6 s( 35.62%)p 1.81( 64.32%)d 0.00( 0.06%) 0.0000 0.5967 -0.0089 0.0000 0.7417 0.0276 0.1914 -0.0276 0.2340 -0.0090 0.0106 0.0115 0.0070 0.0142 -0.0108 43. (1.73396) BD ( 2) C 5- C 6 ( 50.84%) 0.7130* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0061 -0.0011 0.0000 0.1216 0.0015 0.4128 -0.0026 -0.9023 0.0126 -0.0074 0.0176 -0.0054 -0.0042 0.0021 ( 49.16%) 0.7012* C 6 s( 0.01%)p99.99( 99.94%)d 3.75( 0.04%) 0.0000 0.0107 -0.0019 -0.0003 0.1574 0.0037 0.4378 -0.0025 -0.8848 0.0122 0.0081 -0.0119 -0.0075 -0.0035 -0.0130 44. (1.97813) BD ( 1) C 5- H 38 ( 62.54%) 0.7908* C 5 s( 28.74%)p 2.48( 71.19%)d 0.00( 0.07%) 0.0000 0.5360 0.0127 -0.0028 0.6422 -0.0092 -0.5260 0.0036 -0.1505 0.0017 -0.0200 -0.0052 0.0063 0.0066 -0.0138 ( 37.46%) 0.6120* H 38 s(100.00%) 1.0000 0.0015 45. (1.97517) BD ( 1) C 6- C 7 ( 48.71%) 0.6980* C 6 s( 35.51%)p 1.81( 64.43%)d 0.00( 0.06%) 0.0000 0.5959 -0.0034 0.0029 -0.6394 -0.0259 0.4678 -0.0178 0.1247 -0.0107 -0.0189 -0.0042 0.0075 0.0043 -0.0133 ( 51.29%) 0.7161* C 7 s( 34.98%)p 1.86( 64.97%)d 0.00( 0.05%) 0.0000 0.5914 -0.0048 -0.0001 0.5826 -0.0108 -0.5300 -0.0166 -0.1703 -0.0064 -0.0166 -0.0041 0.0059 0.0062 -0.0109 46. (1.98229) BD ( 1) C 6- H 37 ( 61.96%) 0.7872* C 6 s( 28.75%)p 2.48( 71.18%)d 0.00( 0.07%) 0.0000 0.5361 0.0099 -0.0023 -0.1188 0.0063 -0.7426 0.0095 -0.3821 0.0050 0.0051 0.0035 0.0198 -0.0163 -0.0063 ( 38.04%) 0.6167* H 37 s(100.00%) 1.0000 0.0017 47. (1.97728) BD ( 1) C 7- C 8 ( 50.84%) 0.7130* C 7 s( 31.83%)p 2.14( 68.13%)d 0.00( 0.04%) 0.0000 0.5642 0.0047 0.0013 -0.7723 0.0148 -0.1366 -0.0155 -0.2562 -0.0085 0.0001 0.0112 0.0032 0.0141 -0.0084 ( 49.16%) 0.7012* C 8 s( 27.56%)p 2.63( 72.38%)d 0.00( 0.06%) 0.0000 0.5249 -0.0066 -0.0019 0.7984 0.0078 0.0674 -0.0139 0.2855 -0.0077 0.0040 0.0135 0.0019 0.0181 -0.0077 48. (1.98015) BD ( 1) C 8- C 9 ( 49.96%) 0.7068* C 8 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 0.5190 -0.0047 -0.0022 -0.5241 -0.0179 0.5571 -0.0115 0.3801 -0.0098 -0.0144 -0.0101 0.0127 -0.0019 -0.0050 ( 50.04%) 0.7074* C 9 s( 26.78%)p 2.73( 73.17%)d 0.00( 0.05%) 0.0000 0.5175 -0.0026 -0.0014 0.5436 -0.0223 -0.5297 -0.0119 -0.3930 -0.0225 -0.0150 -0.0116 0.0115 0.0010 -0.0062 49. (1.97050) BD ( 1) C 8- H 35 ( 62.17%) 0.7885* C 8 s( 22.49%)p 3.44( 77.42%)d 0.00( 0.09%) 0.0000 0.4742 0.0046 0.0018 -0.0128 -0.0040 0.1389 -0.0151 -0.8686 -0.0020 0.0003 0.0004 -0.0086 -0.0006 0.0283 ( 37.83%) 0.6150* H 35 s(100.00%) 1.0000 0.0030 50. (1.97604) BD ( 1) C 8- H 36 ( 62.49%) 0.7905* C 8 s( 22.95%)p 3.35( 76.97%)d 0.00( 0.08%) 0.0000 0.4791 0.0032 0.0016 -0.2943 0.0008 -0.8152 0.0035 0.1352 -0.0143 0.0154 -0.0026 -0.0069 -0.0188 -0.0133 ( 37.51%) 0.6124* H 36 s(100.00%) 1.0000 0.0020 51. (1.97387) BD ( 1) C 9- C 10 ( 48.91%) 0.6993* C 9 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.06%) 0.0000 0.5190 -0.0005 -0.0014 0.2670 -0.0346 0.8099 0.0061 -0.0367 -0.0135 0.0121 0.0011 -0.0001 -0.0164 -0.0123 ( 51.09%) 0.7148* C 10 s( 26.66%)p 2.75( 73.29%)d 0.00( 0.05%) 0.0000 0.5162 -0.0082 0.0008 -0.2617 -0.0216 -0.8071 0.0126 -0.1094 -0.0216 0.0089 -0.0004 -0.0016 -0.0166 -0.0122 52. (1.98138) BD ( 1) C 9- H 23 ( 62.28%) 0.7892* C 9 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.09%) 0.0000 0.4912 0.0089 0.0028 -0.7910 0.0180 -0.0691 0.0052 -0.3562 0.0048 0.0031 0.0204 0.0009 0.0203 -0.0075 ( 37.72%) 0.6141* H 23 s(100.00%) 1.0000 0.0066 53. (1.97770) BD ( 1) C 9- N 24 ( 39.43%) 0.6279* C 9 s( 22.09%)p 3.52( 77.79%)d 0.01( 0.12%) 0.0000 0.4698 -0.0136 -0.0009 -0.0690 -0.0135 -0.2397 -0.0113 0.8456 0.0176 0.0012 -0.0033 -0.0145 -0.0019 0.0320 ( 60.57%) 0.7783* N 24 s( 28.84%)p 2.47( 71.08%)d 0.00( 0.08%) 0.0000 0.5370 0.0026 0.0008 0.0455 0.0033 0.2701 -0.0048 -0.7973 -0.0070 0.0030 0.0083 -0.0171 -0.0067 0.0200 54. (1.98046) BD ( 1) C 10- C 11 ( 51.10%) 0.7149* C 10 s( 27.76%)p 2.60( 72.20%)d 0.00( 0.04%) 0.0000 0.5267 -0.0151 0.0008 0.0590 -0.0212 0.4184 -0.0098 -0.7367 -0.0106 0.0018 -0.0038 -0.0176 -0.0055 0.0090 ( 48.90%) 0.6993* C 11 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.05%) 0.0000 0.5222 -0.0057 -0.0021 -0.0690 -0.0169 -0.5490 -0.0140 0.6481 -0.0078 0.0021 -0.0014 -0.0191 -0.0075 0.0102 55. (1.96635) BD ( 1) C 10- H 22 ( 62.64%) 0.7914* C 10 s( 20.68%)p 3.83( 79.23%)d 0.00( 0.09%) 0.0000 0.4543 0.0195 -0.0024 -0.5974 -0.0044 0.4151 -0.0017 0.5124 -0.0221 -0.0171 -0.0204 0.0145 0.0052 -0.0002 ( 37.36%) 0.6113* H 22 s(100.00%) 1.0000 0.0038 56. (1.97995) BD ( 1) C 11- C 12 ( 49.75%) 0.7053* C 11 s( 25.49%)p 2.92( 74.45%)d 0.00( 0.06%) 0.0000 0.5049 -0.0045 -0.0017 0.2291 -0.0104 0.7826 0.0159 0.2806 -0.0215 0.0101 0.0050 0.0141 -0.0141 -0.0054 ( 50.25%) 0.7089* C 12 s( 28.15%)p 2.55( 71.81%)d 0.00( 0.05%) 0.0000 0.5304 -0.0094 -0.0025 -0.1817 -0.0109 -0.7812 0.0036 -0.2723 -0.0218 0.0060 0.0030 0.0104 -0.0162 -0.0076 57. (1.98386) BD ( 1) C 11- H 20 ( 62.08%) 0.7879* C 11 s( 23.50%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 0.4847 0.0067 0.0016 0.5995 -0.0191 -0.2848 0.0000 -0.5683 -0.0181 -0.0118 -0.0230 0.0105 0.0098 0.0037 ( 37.92%) 0.6158* H 20 s(100.00%) 1.0000 0.0028 58. (1.98200) BD ( 1) C 11- H 21 ( 62.72%) 0.7920* C 11 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.08%) 0.0000 0.4862 0.0009 0.0014 -0.7625 0.0167 0.0608 -0.0052 -0.4210 -0.0107 -0.0036 0.0207 -0.0019 0.0193 -0.0045 ( 37.28%) 0.6106* H 21 s(100.00%) 1.0000 0.0022 59. (1.97517) BD ( 1) C 12- C 13 ( 51.74%) 0.7193* C 12 s( 25.36%)p 2.94( 74.58%)d 0.00( 0.07%) 0.0000 0.5035 0.0034 -0.0002 0.6267 -0.0014 -0.0109 0.0228 0.5936 -0.0013 0.0010 0.0218 -0.0003 0.0122 0.0055 ( 48.26%) 0.6947* C 13 s( 32.10%)p 2.11( 67.85%)d 0.00( 0.06%) 0.0000 0.5660 0.0240 0.0001 -0.6158 0.0011 0.0164 0.0321 -0.5457 0.0110 0.0063 0.0194 0.0035 0.0107 0.0066 60. (1.96569) BD ( 1) C 12- H 18 ( 63.21%) 0.7950* C 12 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) 0.0000 0.4809 -0.0015 0.0011 0.2583 -0.0120 0.5004 0.0053 -0.6713 0.0030 0.0102 -0.0125 -0.0218 -0.0048 0.0085 ( 36.79%) 0.6066* H 18 s(100.00%) 1.0000 0.0008 61. (1.97414) BD ( 1) C 12- H 19 ( 63.04%) 0.7940* C 12 s( 23.29%)p 3.29( 76.63%)d 0.00( 0.08%) 0.0000 0.4826 0.0023 0.0011 -0.7115 0.0009 0.3717 0.0113 0.3487 -0.0126 -0.0177 -0.0173 0.0095 0.0102 -0.0052 ( 36.96%) 0.6080* H 19 s(100.00%) 1.0000 0.0018 62. (1.98444) BD ( 1) C 13- C 14 ( 47.12%) 0.6864* C 13 s( 34.89%)p 1.86( 65.04%)d 0.00( 0.06%) 0.0000 0.5905 0.0143 -0.0004 0.4535 0.0204 -0.6611 0.0192 0.0822 0.0118 -0.0192 -0.0020 -0.0043 -0.0098 -0.0125 ( 52.88%) 0.7272* C 14 s( 29.01%)p 2.44( 70.92%)d 0.00( 0.07%) 0.0000 0.5384 -0.0157 -0.0006 -0.2564 0.0372 0.7916 -0.0030 0.1238 0.0110 -0.0165 -0.0044 0.0012 -0.0152 -0.0116 63. (1.99708) BD ( 1) C 13- O 17 ( 34.06%) 0.5836* C 13 s( 32.68%)p 2.06( 67.17%)d 0.00( 0.15%) 0.0000 0.5687 -0.0578 0.0034 0.1018 0.0116 0.6407 0.0570 0.4958 0.0397 0.0101 0.0018 0.0311 -0.0207 0.0024 ( 65.94%) 0.8120* O 17 s( 43.29%)p 1.30( 56.40%)d 0.01( 0.31%) 0.0000 0.6578 -0.0127 0.0015 -0.1679 0.0016 -0.6238 0.0083 -0.3829 0.0049 0.0173 0.0078 0.0425 -0.0306 -0.0027 64. (1.98871) BD ( 2) C 13- O 17 ( 33.72%) 0.5807* C 13 s( 0.13%)p99.99( 99.65%)d 1.65( 0.22%) 0.0000 0.0355 -0.0075 0.0007 0.6342 -0.0217 0.3833 -0.0101 -0.6677 0.0301 0.0268 0.0113 -0.0150 -0.0086 -0.0322 ( 66.28%) 0.8141* O 17 s( 0.13%)p99.99( 99.58%)d 2.30( 0.29%) 0.0000 0.0357 0.0003 0.0004 0.6151 -0.0077 0.3141 -0.0040 -0.7202 0.0084 -0.0300 -0.0119 0.0222 0.0076 0.0367 65. (1.98328) BD ( 1) C 14- O 15 ( 33.12%) 0.5755* C 14 s( 21.15%)p 3.72( 78.67%)d 0.01( 0.18%) 0.0000 0.4583 -0.0379 0.0021 0.7504 0.0344 -0.1410 0.0387 0.4480 0.0163 -0.0172 0.0274 -0.0110 0.0231 -0.0087 ( 66.88%) 0.8178* O 15 s( 26.59%)p 2.76( 73.25%)d 0.01( 0.16%) 0.0000 0.5156 -0.0032 0.0003 -0.7038 0.0069 0.3245 0.0209 -0.3624 0.0030 -0.0030 0.0315 -0.0004 0.0239 -0.0072 66. (1.95122) BD ( 1) C 14- H 16 ( 62.43%) 0.7901* C 14 s( 22.54%)p 3.43( 77.35%)d 0.00( 0.11%) 0.0000 0.4740 0.0266 0.0019 0.1926 0.0221 -0.1277 0.0211 -0.8480 0.0103 0.0003 -0.0074 0.0056 -0.0034 0.0313 ( 37.57%) 0.6130* H 16 s(100.00%) 1.0000 0.0058 67. (1.98610) BD ( 1) N 24- C 25 ( 60.86%) 0.7801* N 24 s( 29.92%)p 2.34( 69.99%)d 0.00( 0.08%) 0.0000 0.5470 -0.0030 0.0008 0.1087 0.0093 0.5964 -0.0057 0.5762 0.0158 0.0012 -0.0075 0.0216 -0.0168 0.0040 ( 39.14%) 0.6256* C 25 s( 24.08%)p 3.15( 75.79%)d 0.01( 0.13%) 0.0000 0.4902 -0.0224 -0.0018 -0.1026 0.0019 -0.5831 -0.0329 -0.6374 -0.0109 0.0057 0.0049 0.0298 -0.0148 0.0109 68. (1.98681) BD ( 1) N 24- C 31 ( 60.91%) 0.7804* N 24 s( 28.98%)p 2.45( 70.94%)d 0.00( 0.09%) 0.0000 0.5383 -0.0060 0.0014 -0.6449 0.0032 -0.5203 -0.0198 0.1492 0.0076 0.0218 -0.0069 0.0001 0.0171 -0.0080 ( 39.09%) 0.6252* C 31 s( 25.46%)p 2.92( 74.40%)d 0.01( 0.13%) 0.0000 0.5040 -0.0240 -0.0027 0.6640 0.0361 0.5273 0.0038 -0.1542 -0.0036 0.0303 -0.0092 -0.0064 0.0078 -0.0155 69. (1.98268) BD ( 1) C 25- C 26 ( 49.98%) 0.7070* C 25 s( 27.87%)p 2.59( 72.07%)d 0.00( 0.06%) 0.0000 0.5279 -0.0067 -0.0019 0.7150 0.0016 0.4425 -0.0016 -0.1144 0.0259 0.0178 -0.0055 -0.0042 0.0099 -0.0098 ( 50.02%) 0.7072* C 26 s( 26.37%)p 2.79( 73.57%)d 0.00( 0.06%) 0.0000 0.5134 -0.0106 -0.0018 -0.7191 -0.0067 -0.4570 -0.0039 0.0959 0.0238 0.0189 -0.0012 0.0000 0.0091 -0.0112 70. (1.98071) BD ( 1) C 25- H 29 ( 62.40%) 0.7900* C 25 s( 23.91%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 0.4890 0.0027 0.0015 0.0246 -0.0039 -0.4256 0.0147 0.7602 -0.0106 -0.0001 0.0010 -0.0231 -0.0061 0.0187 ( 37.60%) 0.6132* H 29 s(100.00%) 1.0000 0.0023 71. (1.98959) BD ( 1) C 25- H 30 ( 60.84%) 0.7800* C 25 s( 24.17%)p 3.13( 75.73%)d 0.00( 0.10%) 0.0000 0.4914 0.0157 0.0014 -0.6903 0.0003 0.5294 -0.0073 0.0035 0.0220 -0.0260 -0.0022 0.0007 0.0060 -0.0154 ( 39.16%) 0.6258* H 30 s(100.00%) 1.0000 0.0096 72. (1.98519) BD ( 1) C 26- H 27 ( 62.79%) 0.7924* C 26 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.08%) 0.0000 0.4902 0.0042 0.0015 0.6418 -0.0057 -0.3618 0.0173 0.4645 0.0101 -0.0158 0.0193 -0.0108 0.0096 -0.0028 ( 37.21%) 0.6100* H 27 s(100.00%) 1.0000 0.0019 73. (1.98034) BD ( 1) C 26- H 28 ( 62.39%) 0.7898* C 26 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.09%) 0.0000 0.4782 0.0061 0.0018 -0.1322 0.0162 0.8102 -0.0088 0.3098 0.0151 -0.0084 -0.0035 0.0156 -0.0215 -0.0097 ( 37.61%) 0.6133* H 28 s(100.00%) 1.0000 0.0019 74. (1.99015) BD ( 1) C 31- H 32 ( 61.38%) 0.7835* C 31 s( 24.78%)p 3.03( 75.12%)d 0.00( 0.09%) 0.0000 0.4978 0.0020 0.0007 -0.0142 -0.0066 -0.6304 -0.0024 -0.5944 0.0171 -0.0001 0.0000 0.0260 -0.0141 0.0074 ( 38.62%) 0.6215* H 32 s(100.00%) 1.0000 0.0011 75. (1.99008) BD ( 1) C 31- H 33 ( 61.60%) 0.7848* C 31 s( 24.75%)p 3.04( 75.16%)d 0.00( 0.09%) 0.0000 0.4975 0.0018 0.0008 0.0859 -0.0071 -0.3521 -0.0081 0.7873 -0.0137 -0.0024 0.0057 -0.0185 -0.0047 0.0227 ( 38.40%) 0.6197* H 33 s(100.00%) 1.0000 0.0017 76. (1.99585) BD ( 1) C 31- H 34 ( 60.54%) 0.7780* C 31 s( 25.05%)p 2.99( 74.86%)d 0.00( 0.09%) 0.0000 0.5004 0.0105 0.0004 -0.7405 -0.0076 0.4456 -0.0172 -0.0360 0.0050 -0.0228 0.0020 -0.0006 0.0140 -0.0146 ( 39.46%) 0.6282* H 34 s(100.00%) 1.0000 0.0090 77. (1.99149) BD ( 1) O 39- C 40 ( 68.54%) 0.8279* O 39 s( 27.87%)p 2.58( 72.00%)d 0.00( 0.13%) 0.0000 0.5279 -0.0075 0.0003 0.1911 0.0212 0.6763 -0.0023 0.4750 0.0017 -0.0042 -0.0028 0.0306 -0.0182 -0.0033 ( 31.46%) 0.5609* C 40 s( 19.95%)p 4.00( 79.81%)d 0.01( 0.24%) 0.0000 0.4455 -0.0319 0.0009 -0.2530 0.0174 -0.6970 -0.0405 -0.4956 -0.0259 0.0196 0.0135 0.0370 -0.0219 -0.0030 78. (1.99137) BD ( 1) C 40- H 41 ( 61.17%) 0.7821* C 40 s( 26.02%)p 2.84( 73.88%)d 0.00( 0.10%) 0.0000 0.5101 -0.0055 0.0007 0.8488 -0.0119 -0.0663 -0.0020 0.1174 -0.0033 -0.0061 0.0059 -0.0019 0.0269 -0.0144 ( 38.83%) 0.6232* H 41 s(100.00%) 1.0000 0.0010 79. (1.99616) BD ( 1) C 40- H 42 ( 61.41%) 0.7836* C 40 s( 27.36%)p 2.65( 72.54%)d 0.00( 0.10%) 0.0000 0.5230 0.0094 -0.0005 -0.1992 0.0128 0.7091 0.0036 -0.4275 0.0078 -0.0104 0.0052 -0.0228 -0.0169 -0.0049 ( 38.59%) 0.6212* H 42 s(100.00%) 1.0000 0.0040 80. (1.99635) BD ( 1) C 40- H 43 ( 60.89%) 0.7803* C 40 s( 26.74%)p 2.74( 73.16%)d 0.00( 0.10%) 0.0000 0.5170 0.0108 -0.0004 -0.4170 0.0154 -0.0495 0.0087 0.7450 0.0051 0.0007 -0.0226 -0.0031 0.0073 0.0202 ( 39.11%) 0.6254* H 43 s(100.00%) 1.0000 0.0039 ---------------- non-Lewis ---------------------------------------------------- 81. (0.03591) BD*( 1) C 1- C 2 ( 49.47%) 0.7033* C 1 s( 24.44%)p 3.09( 75.50%)d 0.00( 0.06%) 0.0000 -0.4944 -0.0011 -0.0002 -0.4586 0.0035 0.7117 0.0060 0.1952 -0.0012 0.0182 0.0076 -0.0088 0.0024 0.0111 ( 50.53%) -0.7109* C 2 s( 29.79%)p 2.35( 70.16%)d 0.00( 0.05%) 0.0000 -0.5457 -0.0099 -0.0021 0.5865 0.0013 -0.5714 0.0292 -0.1739 0.0053 0.0150 0.0024 -0.0091 0.0047 0.0139 82. (0.03201) BD*( 1) C 1- C 10 ( 48.74%) 0.6981* C 1 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0000 0.5184 -0.0002 -0.0008 -0.7202 0.0030 0.0218 0.0139 -0.4598 -0.0006 -0.0021 0.0166 -0.0006 0.0131 -0.0014 ( 51.26%) -0.7160* C 10 s( 24.85%)p 3.02( 75.09%)d 0.00( 0.06%) 0.0000 0.4985 0.0004 0.0013 0.7546 0.0056 0.0162 0.0090 0.4255 -0.0005 0.0003 0.0189 -0.0010 0.0150 -0.0036 83. (0.03710) BD*( 1) C 1- C 14 ( 49.46%) 0.7032* C 1 s( 23.45%)p 3.26( 76.49%)d 0.00( 0.06%) 0.0000 -0.4842 -0.0002 -0.0001 -0.4880 0.0103 -0.7015 0.0056 0.1857 -0.0050 -0.0190 0.0082 0.0086 0.0002 0.0105 ( 50.54%) -0.7109* C 14 s( 27.16%)p 2.68( 72.78%)d 0.00( 0.05%) 0.0000 -0.5211 -0.0090 0.0024 0.5750 0.0074 0.5789 -0.0154 -0.2482 -0.0128 -0.0172 0.0099 0.0060 -0.0019 0.0105 84. (0.03166) BD*( 1) C 1- C 26 ( 47.74%) 0.6910* C 1 s( 25.22%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0000 -0.5022 0.0037 0.0002 0.1783 -0.0039 -0.0016 -0.0126 -0.8458 -0.0077 -0.0003 0.0072 0.0017 -0.0016 -0.0183 ( 52.26%) -0.7229* C 26 s( 26.67%)p 2.75( 73.28%)d 0.00( 0.06%) 0.0000 -0.5164 0.0038 0.0023 -0.2285 -0.0095 -0.0475 -0.0095 0.8235 -0.0048 -0.0014 0.0081 0.0014 -0.0009 -0.0222 85. (0.03061) BD*( 1) C 2- C 3 ( 49.18%) 0.7013* C 2 s( 32.22%)p 2.10( 67.71%)d 0.00( 0.07%) 0.0000 -0.5676 -0.0019 -0.0002 -0.7771 -0.0050 -0.1994 0.0121 -0.1827 0.0001 -0.0128 -0.0072 -0.0059 -0.0147 0.0140 ( 50.82%) -0.7129* C 3 s( 36.58%)p 1.73( 63.37%)d 0.00( 0.05%) 0.0000 -0.6047 -0.0081 -0.0002 0.7375 -0.0097 0.2691 0.0159 0.1300 -0.0070 -0.0105 -0.0079 -0.0037 -0.0144 0.0120 86. (0.02967) BD*( 1) C 2- C 7 ( 48.72%) 0.6980* C 2 s( 37.86%)p 1.64( 62.09%)d 0.00( 0.05%) 0.0000 0.6152 -0.0136 -0.0025 -0.1957 -0.0074 -0.6892 -0.0087 -0.3278 -0.0015 0.0056 0.0044 0.0171 -0.0110 -0.0051 ( 51.28%) -0.7161* C 7 s( 33.10%)p 2.02( 66.84%)d 0.00( 0.06%) 0.0000 0.5753 -0.0023 -0.0018 0.1599 -0.0005 0.6825 -0.0001 0.4208 0.0031 0.0068 0.0062 0.0182 -0.0117 -0.0066 87. (0.35453) BD*( 2) C 2- C 7 ( 49.17%) 0.7012* C 2 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0028 0.0079 -0.0004 0.1144 -0.0007 0.3976 0.0104 -0.9101 -0.0015 -0.0016 -0.0066 0.0076 0.0063 0.0130 ( 50.83%) -0.7130* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0037 -0.0037 -0.0005 0.1945 0.0046 0.4835 0.0074 -0.8531 0.0023 0.0080 -0.0100 -0.0093 -0.0058 -0.0143 88. (0.03799) BD*( 1) C 3- C 4 ( 49.08%) 0.7005* C 3 s( 38.68%)p 1.58( 61.26%)d 0.00( 0.05%) 0.0000 0.6219 -0.0035 -0.0023 0.6679 0.0075 -0.4014 0.0282 -0.0674 0.0068 -0.0179 -0.0045 0.0035 0.0094 -0.0101 ( 50.92%) -0.7136* C 4 s( 37.17%)p 1.69( 62.77%)d 0.00( 0.06%) 0.0000 0.6096 0.0086 0.0020 -0.5464 0.0096 0.5423 0.0016 0.1871 0.0015 -0.0199 -0.0062 0.0062 -0.0001 -0.0094 89. (0.41686) BD*( 2) C 3- C 4 ( 48.02%) 0.6930* C 3 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0001 -0.0074 0.0008 -0.0689 -0.0089 -0.2755 0.0067 0.9585 -0.0067 -0.0007 0.0072 -0.0149 -0.0077 -0.0102 ( 51.98%) -0.7209* C 4 s( 0.03%)p99.99( 99.91%)d 1.80( 0.06%) 0.0000 -0.0177 0.0028 -0.0006 -0.0598 -0.0045 -0.3612 -0.0087 0.9300 -0.0106 0.0083 -0.0216 0.0058 0.0024 0.0011 90. (0.02647) BD*( 1) C 3- O 15 ( 66.80%) 0.8173* C 3 s( 24.51%)p 3.07( 75.32%)d 0.01( 0.18%) 0.0000 0.4948 -0.0126 0.0047 0.0602 0.0451 0.8291 0.0271 0.2428 0.0199 -0.0001 0.0020 0.0149 -0.0342 -0.0190 ( 33.20%) -0.5762* O 15 s( 27.65%)p 2.61( 72.19%)d 0.01( 0.16%) 0.0000 0.5258 -0.0030 0.0002 0.0716 0.0120 -0.8349 -0.0050 -0.1396 0.0090 0.0101 0.0067 0.0209 -0.0287 -0.0154 91. (0.02093) BD*( 1) C 4- C 5 ( 49.02%) 0.7001* C 4 s( 36.18%)p 1.76( 63.78%)d 0.00( 0.04%) 0.0000 0.6015 0.0023 0.0002 -0.1502 0.0375 -0.7310 0.0021 -0.2819 0.0046 0.0065 0.0020 0.0127 -0.0139 -0.0064 ( 50.98%) -0.7140* C 5 s( 34.18%)p 1.92( 65.76%)d 0.00( 0.07%) 0.0000 0.5846 -0.0050 0.0024 0.1754 0.0317 0.7085 0.0038 0.3519 0.0039 0.0067 0.0042 0.0179 -0.0150 -0.0094 92. (0.02647) BD*( 1) C 4- O 39 ( 66.80%) 0.8173* C 4 s( 26.33%)p 2.79( 73.50%)d 0.01( 0.17%) 0.0000 0.5127 -0.0197 -0.0051 0.8200 0.0463 0.2012 -0.0138 0.1408 -0.0053 0.0154 0.0125 0.0027 0.0314 -0.0184 ( 33.20%) -0.5762* O 39 s( 32.72%)p 2.05( 67.14%)d 0.00( 0.14%) 0.0000 0.5720 -0.0013 0.0012 -0.7989 -0.0027 -0.1324 -0.0038 -0.1248 -0.0036 -0.0008 0.0019 0.0027 0.0322 -0.0194 93. (0.01076) BD*( 1) C 5- C 6 ( 49.94%) 0.7067* C 5 s( 37.00%)p 1.70( 62.95%)d 0.00( 0.06%) 0.0000 0.6081 -0.0113 0.0007 -0.7351 -0.0046 -0.2219 -0.0312 -0.1966 -0.0144 0.0060 0.0095 0.0046 0.0167 -0.0121 ( 50.06%) -0.7075* C 6 s( 35.62%)p 1.81( 64.32%)d 0.00( 0.06%) 0.0000 0.5967 -0.0089 0.0000 0.7417 0.0276 0.1914 -0.0276 0.2340 -0.0090 0.0106 0.0115 0.0070 0.0142 -0.0108 94. (0.33221) BD*( 2) C 5- C 6 ( 49.16%) 0.7012* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0061 0.0011 0.0000 -0.1216 -0.0015 -0.4128 0.0026 0.9023 -0.0126 0.0074 -0.0176 0.0054 0.0042 -0.0021 ( 50.84%) -0.7130* C 6 s( 0.01%)p99.99( 99.94%)d 3.75( 0.04%) 0.0000 -0.0107 0.0019 0.0003 -0.1574 -0.0037 -0.4378 0.0025 0.8848 -0.0122 -0.0081 0.0119 0.0075 0.0035 0.0130 95. (0.01078) BD*( 1) C 5- H 38 ( 37.46%) 0.6120* C 5 s( 28.74%)p 2.48( 71.19%)d 0.00( 0.07%) 0.0000 -0.5360 -0.0127 0.0028 -0.6422 0.0092 0.5260 -0.0036 0.1505 -0.0017 0.0200 0.0052 -0.0063 -0.0066 0.0138 ( 62.54%) -0.7908* H 38 s(100.00%) -1.0000 -0.0015 96. (0.02119) BD*( 1) C 6- C 7 ( 51.29%) 0.7161* C 6 s( 35.51%)p 1.81( 64.43%)d 0.00( 0.06%) 0.0000 0.5959 -0.0034 0.0029 -0.6394 -0.0259 0.4678 -0.0178 0.1247 -0.0107 -0.0189 -0.0042 0.0075 0.0043 -0.0133 ( 48.71%) -0.6980* C 7 s( 34.98%)p 1.86( 64.97%)d 0.00( 0.05%) 0.0000 0.5914 -0.0048 -0.0001 0.5826 -0.0108 -0.5300 -0.0166 -0.1703 -0.0064 -0.0166 -0.0041 0.0059 0.0062 -0.0109 97. (0.01251) BD*( 1) C 6- H 37 ( 38.04%) 0.6167* C 6 s( 28.75%)p 2.48( 71.18%)d 0.00( 0.07%) 0.0000 -0.5361 -0.0099 0.0023 0.1188 -0.0063 0.7426 -0.0095 0.3821 -0.0050 -0.0051 -0.0035 -0.0198 0.0163 0.0063 ( 61.96%) -0.7872* H 37 s(100.00%) -1.0000 -0.0017 98. (0.02291) BD*( 1) C 7- C 8 ( 49.16%) 0.7012* C 7 s( 31.83%)p 2.14( 68.13%)d 0.00( 0.04%) 0.0000 0.5642 0.0047 0.0013 -0.7723 0.0148 -0.1366 -0.0155 -0.2562 -0.0085 0.0001 0.0112 0.0032 0.0141 -0.0084 ( 50.84%) -0.7130* C 8 s( 27.56%)p 2.63( 72.38%)d 0.00( 0.06%) 0.0000 0.5249 -0.0066 -0.0019 0.7984 0.0078 0.0674 -0.0139 0.2855 -0.0077 0.0040 0.0135 0.0019 0.0181 -0.0077 99. (0.02554) BD*( 1) C 8- C 9 ( 50.04%) 0.7074* C 8 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0000 0.5190 -0.0047 -0.0022 -0.5241 -0.0179 0.5571 -0.0115 0.3801 -0.0098 -0.0144 -0.0101 0.0127 -0.0019 -0.0050 ( 49.96%) -0.7068* C 9 s( 26.78%)p 2.73( 73.17%)d 0.00( 0.05%) 0.0000 0.5175 -0.0026 -0.0014 0.5436 -0.0223 -0.5297 -0.0119 -0.3930 -0.0225 -0.0150 -0.0116 0.0115 0.0010 -0.0062 100. (0.01543) BD*( 1) C 8- H 35 ( 37.83%) 0.6150* C 8 s( 22.49%)p 3.44( 77.42%)d 0.00( 0.09%) 0.0000 -0.4742 -0.0046 -0.0018 0.0128 0.0040 -0.1389 0.0151 0.8686 0.0020 -0.0003 -0.0004 0.0086 0.0006 -0.0283 ( 62.17%) -0.7885* H 35 s(100.00%) -1.0000 -0.0030 101. (0.01239) BD*( 1) C 8- H 36 ( 37.51%) 0.6124* C 8 s( 22.95%)p 3.35( 76.97%)d 0.00( 0.08%) 0.0000 -0.4791 -0.0032 -0.0016 0.2943 -0.0008 0.8152 -0.0035 -0.1352 0.0143 -0.0154 0.0026 0.0069 0.0188 0.0133 ( 62.49%) -0.7905* H 36 s(100.00%) -1.0000 -0.0020 102. (0.02849) BD*( 1) C 9- C 10 ( 51.09%) 0.7148* C 9 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.06%) 0.0000 0.5190 -0.0005 -0.0014 0.2670 -0.0346 0.8099 0.0061 -0.0367 -0.0135 0.0121 0.0011 -0.0001 -0.0164 -0.0123 ( 48.91%) -0.6993* C 10 s( 26.66%)p 2.75( 73.29%)d 0.00( 0.05%) 0.0000 0.5162 -0.0082 0.0008 -0.2617 -0.0216 -0.8071 0.0126 -0.1094 -0.0216 0.0089 -0.0004 -0.0016 -0.0166 -0.0122 103. (0.02551) BD*( 1) C 9- H 23 ( 37.72%) 0.6141* C 9 s( 24.14%)p 3.14( 75.77%)d 0.00( 0.09%) 0.0000 -0.4912 -0.0089 -0.0028 0.7910 -0.0180 0.0691 -0.0052 0.3562 -0.0048 -0.0031 -0.0204 -0.0009 -0.0203 0.0075 ( 62.28%) -0.7892* H 23 s(100.00%) -1.0000 -0.0066 104. (0.03122) BD*( 1) C 9- N 24 ( 60.57%) 0.7783* C 9 s( 22.09%)p 3.52( 77.79%)d 0.01( 0.12%) 0.0000 0.4698 -0.0136 -0.0009 -0.0690 -0.0135 -0.2397 -0.0113 0.8456 0.0176 0.0012 -0.0033 -0.0145 -0.0019 0.0320 ( 39.43%) -0.6279* N 24 s( 28.84%)p 2.47( 71.08%)d 0.00( 0.08%) 0.0000 0.5370 0.0026 0.0008 0.0455 0.0033 0.2701 -0.0048 -0.7973 -0.0070 0.0030 0.0083 -0.0171 -0.0067 0.0200 105. (0.02012) BD*( 1) C 10- C 11 ( 48.90%) 0.6993* C 10 s( 27.76%)p 2.60( 72.20%)d 0.00( 0.04%) 0.0000 -0.5267 0.0151 -0.0008 -0.0590 0.0212 -0.4184 0.0098 0.7367 0.0106 -0.0018 0.0038 0.0176 0.0055 -0.0090 ( 51.10%) -0.7149* C 11 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.05%) 0.0000 -0.5222 0.0057 0.0021 0.0690 0.0169 0.5490 0.0140 -0.6481 0.0078 -0.0021 0.0014 0.0191 0.0075 -0.0102 106. (0.02010) BD*( 1) C 10- H 22 ( 37.36%) 0.6113* C 10 s( 20.68%)p 3.83( 79.23%)d 0.00( 0.09%) 0.0000 -0.4543 -0.0195 0.0024 0.5974 0.0044 -0.4151 0.0017 -0.5124 0.0221 0.0171 0.0204 -0.0145 -0.0052 0.0002 ( 62.64%) -0.7914* H 22 s(100.00%) -1.0000 -0.0038 107. (0.01094) BD*( 1) C 11- C 12 ( 50.25%) 0.7089* C 11 s( 25.49%)p 2.92( 74.45%)d 0.00( 0.06%) 0.0000 -0.5049 0.0045 0.0017 -0.2291 0.0104 -0.7826 -0.0159 -0.2806 0.0215 -0.0101 -0.0050 -0.0141 0.0141 0.0054 ( 49.75%) -0.7053* C 12 s( 28.15%)p 2.55( 71.81%)d 0.00( 0.05%) 0.0000 -0.5304 0.0094 0.0025 0.1817 0.0109 0.7812 -0.0036 0.2723 0.0218 -0.0060 -0.0030 -0.0104 0.0162 0.0076 108. (0.01462) BD*( 1) C 11- H 20 ( 37.92%) 0.6158* C 11 s( 23.50%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 -0.4847 -0.0067 -0.0016 -0.5995 0.0191 0.2848 0.0000 0.5683 0.0181 0.0118 0.0230 -0.0105 -0.0098 -0.0037 ( 62.08%) -0.7879* H 20 s(100.00%) -1.0000 -0.0028 109. (0.01130) BD*( 1) C 11- H 21 ( 37.28%) 0.6106* C 11 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.08%) 0.0000 -0.4862 -0.0009 -0.0014 0.7625 -0.0167 -0.0608 0.0052 0.4210 0.0107 0.0036 -0.0207 0.0019 -0.0193 0.0045 ( 62.72%) -0.7920* H 21 s(100.00%) -1.0000 -0.0022 110. (0.07413) BD*( 1) C 12- C 13 ( 48.26%) 0.6947* C 12 s( 25.36%)p 2.94( 74.58%)d 0.00( 0.07%) 0.0000 -0.5035 -0.0034 0.0002 -0.6267 0.0014 0.0109 -0.0228 -0.5936 0.0013 -0.0010 -0.0218 0.0003 -0.0122 -0.0055 ( 51.74%) -0.7193* C 13 s( 32.10%)p 2.11( 67.85%)d 0.00( 0.06%) 0.0000 -0.5660 -0.0240 -0.0001 0.6158 -0.0011 -0.0164 -0.0321 0.5457 -0.0110 -0.0063 -0.0194 -0.0035 -0.0107 -0.0066 111. (0.00757) BD*( 1) C 12- H 18 ( 36.79%) 0.6066* C 12 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) 0.0000 -0.4809 0.0015 -0.0011 -0.2583 0.0120 -0.5004 -0.0053 0.6713 -0.0030 -0.0102 0.0125 0.0218 0.0048 -0.0085 ( 63.21%) -0.7950* H 18 s(100.00%) -1.0000 -0.0008 112. (0.00950) BD*( 1) C 12- H 19 ( 36.96%) 0.6080* C 12 s( 23.29%)p 3.29( 76.63%)d 0.00( 0.08%) 0.0000 -0.4826 -0.0023 -0.0011 0.7115 -0.0009 -0.3717 -0.0113 -0.3487 0.0126 0.0177 0.0173 -0.0095 -0.0102 0.0052 ( 63.04%) -0.7940* H 19 s(100.00%) -1.0000 -0.0018 113. (0.07841) BD*( 1) C 13- C 14 ( 52.88%) 0.7272* C 13 s( 34.89%)p 1.86( 65.04%)d 0.00( 0.06%) 0.0000 0.5905 0.0143 -0.0004 0.4535 0.0204 -0.6611 0.0192 0.0822 0.0118 -0.0192 -0.0020 -0.0043 -0.0098 -0.0125 ( 47.12%) -0.6864* C 14 s( 29.01%)p 2.44( 70.92%)d 0.00( 0.07%) 0.0000 0.5384 -0.0157 -0.0006 -0.2564 0.0372 0.7916 -0.0030 0.1238 0.0110 -0.0165 -0.0044 0.0012 -0.0152 -0.0116 114. (0.01408) BD*( 1) C 13- O 17 ( 65.94%) 0.8120* C 13 s( 32.68%)p 2.06( 67.17%)d 0.00( 0.15%) 0.0000 0.5687 -0.0578 0.0034 0.1018 0.0116 0.6407 0.0570 0.4958 0.0397 0.0101 0.0018 0.0311 -0.0207 0.0024 ( 34.06%) -0.5836* O 17 s( 43.29%)p 1.30( 56.40%)d 0.01( 0.31%) 0.0000 0.6578 -0.0127 0.0015 -0.1679 0.0016 -0.6238 0.0083 -0.3829 0.0049 0.0173 0.0078 0.0425 -0.0306 -0.0027 115. (0.09361) BD*( 2) C 13- O 17 ( 66.28%) 0.8141* C 13 s( 0.13%)p99.99( 99.65%)d 1.65( 0.22%) 0.0000 0.0355 -0.0075 0.0007 0.6342 -0.0217 0.3833 -0.0101 -0.6677 0.0301 0.0268 0.0113 -0.0150 -0.0086 -0.0322 ( 33.72%) -0.5807* O 17 s( 0.13%)p99.99( 99.58%)d 2.30( 0.29%) 0.0000 0.0357 0.0003 0.0004 0.6151 -0.0077 0.3141 -0.0040 -0.7202 0.0084 -0.0300 -0.0119 0.0222 0.0076 0.0367 116. (0.03310) BD*( 1) C 14- O 15 ( 66.88%) 0.8178* C 14 s( 21.15%)p 3.72( 78.67%)d 0.01( 0.18%) 0.0000 0.4583 -0.0379 0.0021 0.7504 0.0344 -0.1410 0.0387 0.4480 0.0163 -0.0172 0.0274 -0.0110 0.0231 -0.0087 ( 33.12%) -0.5755* O 15 s( 26.59%)p 2.76( 73.25%)d 0.01( 0.16%) 0.0000 0.5156 -0.0032 0.0003 -0.7038 0.0069 0.3245 0.0209 -0.3624 0.0030 -0.0030 0.0315 -0.0004 0.0239 -0.0072 117. (0.02936) BD*( 1) C 14- H 16 ( 37.57%) 0.6130* C 14 s( 22.54%)p 3.43( 77.35%)d 0.00( 0.11%) 0.0000 -0.4740 -0.0266 -0.0019 -0.1926 -0.0221 0.1277 -0.0211 0.8480 -0.0103 -0.0003 0.0074 -0.0056 0.0034 -0.0313 ( 62.43%) -0.7901* H 16 s(100.00%) -1.0000 -0.0058 118. (0.02066) BD*( 1) N 24- C 25 ( 39.14%) 0.6256* N 24 s( 29.92%)p 2.34( 69.99%)d 0.00( 0.08%) 0.0000 -0.5470 0.0030 -0.0008 -0.1087 -0.0093 -0.5964 0.0057 -0.5762 -0.0158 -0.0012 0.0075 -0.0216 0.0168 -0.0040 ( 60.86%) -0.7801* C 25 s( 24.08%)p 3.15( 75.79%)d 0.01( 0.13%) 0.0000 -0.4902 0.0224 0.0018 0.1026 -0.0019 0.5831 0.0329 0.6374 0.0109 -0.0057 -0.0049 -0.0298 0.0148 -0.0109 119. (0.00885) BD*( 1) N 24- C 31 ( 39.09%) 0.6252* N 24 s( 28.98%)p 2.45( 70.94%)d 0.00( 0.09%) 0.0000 -0.5383 0.0060 -0.0014 0.6449 -0.0032 0.5203 0.0198 -0.1492 -0.0076 -0.0218 0.0069 -0.0001 -0.0171 0.0080 ( 60.91%) -0.7804* C 31 s( 25.46%)p 2.92( 74.40%)d 0.01( 0.13%) 0.0000 -0.5040 0.0240 0.0027 -0.6640 -0.0361 -0.5273 -0.0038 0.1542 0.0036 -0.0303 0.0092 0.0064 -0.0078 0.0155 120. (0.01250) BD*( 1) C 25- C 26 ( 50.02%) 0.7072* C 25 s( 27.87%)p 2.59( 72.07%)d 0.00( 0.06%) 0.0000 0.5279 -0.0067 -0.0019 0.7150 0.0016 0.4425 -0.0016 -0.1144 0.0259 0.0178 -0.0055 -0.0042 0.0099 -0.0098 ( 49.98%) -0.7070* C 26 s( 26.37%)p 2.79( 73.57%)d 0.00( 0.06%) 0.0000 0.5134 -0.0106 -0.0018 -0.7191 -0.0067 -0.4570 -0.0039 0.0959 0.0238 0.0189 -0.0012 0.0000 0.0091 -0.0112 121. (0.01317) BD*( 1) C 25- H 29 ( 37.60%) 0.6132* C 25 s( 23.91%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 -0.4890 -0.0027 -0.0015 -0.0246 0.0039 0.4256 -0.0147 -0.7602 0.0106 0.0001 -0.0010 0.0231 0.0061 -0.0187 ( 62.40%) -0.7900* H 29 s(100.00%) -1.0000 -0.0023 122. (0.03634) BD*( 1) C 25- H 30 ( 39.16%) 0.6258* C 25 s( 24.17%)p 3.13( 75.73%)d 0.00( 0.10%) 0.0000 -0.4914 -0.0157 -0.0014 0.6903 -0.0003 -0.5294 0.0073 -0.0035 -0.0220 0.0260 0.0022 -0.0007 -0.0060 0.0154 ( 60.84%) -0.7800* H 30 s(100.00%) -1.0000 -0.0096 123. (0.01052) BD*( 1) C 26- H 27 ( 37.21%) 0.6100* C 26 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.08%) 0.0000 -0.4902 -0.0042 -0.0015 -0.6418 0.0057 0.3618 -0.0173 -0.4645 -0.0101 0.0158 -0.0193 0.0108 -0.0096 0.0028 ( 62.79%) -0.7924* H 27 s(100.00%) -1.0000 -0.0019 124. (0.00997) BD*( 1) C 26- H 28 ( 37.61%) 0.6133* C 26 s( 22.87%)p 3.37( 77.04%)d 0.00( 0.09%) 0.0000 -0.4782 -0.0061 -0.0018 0.1322 -0.0162 -0.8102 0.0088 -0.3098 -0.0151 0.0084 0.0035 -0.0156 0.0215 0.0097 ( 62.39%) -0.7898* H 28 s(100.00%) -1.0000 -0.0019 125. (0.00859) BD*( 1) C 31- H 32 ( 38.62%) 0.6215* C 31 s( 24.78%)p 3.03( 75.12%)d 0.00( 0.09%) 0.0000 -0.4978 -0.0020 -0.0007 0.0142 0.0066 0.6304 0.0024 0.5944 -0.0171 0.0001 0.0000 -0.0260 0.0141 -0.0074 ( 61.38%) -0.7835* H 32 s(100.00%) -1.0000 -0.0011 126. (0.00953) BD*( 1) C 31- H 33 ( 38.40%) 0.6197* C 31 s( 24.75%)p 3.04( 75.16%)d 0.00( 0.09%) 0.0000 -0.4975 -0.0018 -0.0008 -0.0859 0.0071 0.3521 0.0081 -0.7873 0.0137 0.0024 -0.0057 0.0185 0.0047 -0.0227 ( 61.60%) -0.7848* H 33 s(100.00%) -1.0000 -0.0017 127. (0.03104) BD*( 1) C 31- H 34 ( 39.46%) 0.6282* C 31 s( 25.05%)p 2.99( 74.86%)d 0.00( 0.09%) 0.0000 -0.5004 -0.0105 -0.0004 0.7405 0.0076 -0.4456 0.0172 0.0360 -0.0050 0.0228 -0.0020 0.0006 -0.0140 0.0146 ( 60.54%) -0.7780* H 34 s(100.00%) -1.0000 -0.0090 128. (0.00680) BD*( 1) O 39- C 40 ( 31.46%) 0.5609* O 39 s( 27.87%)p 2.58( 72.00%)d 0.00( 0.13%) 0.0000 -0.5279 0.0075 -0.0003 -0.1911 -0.0212 -0.6763 0.0023 -0.4750 -0.0017 0.0042 0.0028 -0.0306 0.0182 0.0033 ( 68.54%) -0.8279* C 40 s( 19.95%)p 4.00( 79.81%)d 0.01( 0.24%) 0.0000 -0.4455 0.0319 -0.0009 0.2530 -0.0174 0.6970 0.0405 0.4956 0.0259 -0.0196 -0.0135 -0.0370 0.0219 0.0030 129. (0.00840) BD*( 1) C 40- H 41 ( 38.83%) 0.6232* C 40 s( 26.02%)p 2.84( 73.88%)d 0.00( 0.10%) 0.0000 -0.5101 0.0055 -0.0007 -0.8488 0.0119 0.0663 0.0020 -0.1174 0.0033 0.0061 -0.0059 0.0019 -0.0269 0.0144 ( 61.17%) -0.7821* H 41 s(100.00%) -1.0000 -0.0010 130. (0.01782) BD*( 1) C 40- H 42 ( 38.59%) 0.6212* C 40 s( 27.36%)p 2.65( 72.54%)d 0.00( 0.10%) 0.0000 -0.5230 -0.0094 0.0005 0.1992 -0.0128 -0.7091 -0.0036 0.4275 -0.0078 0.0104 -0.0052 0.0228 0.0169 0.0049 ( 61.41%) -0.7836* H 42 s(100.00%) -1.0000 -0.0040 131. (0.01724) BD*( 1) C 40- H 43 ( 39.11%) 0.6254* C 40 s( 26.74%)p 2.74( 73.16%)d 0.00( 0.10%) 0.0000 -0.5170 -0.0108 0.0004 0.4170 -0.0154 0.0495 -0.0087 -0.7450 -0.0051 -0.0007 0.0226 0.0031 -0.0073 -0.0202 ( 60.89%) -0.7803* H 43 s(100.00%) -1.0000 -0.0039 132. (0.00428) RY ( 1) C 1 s( 0.40%)p99.99( 96.09%)d 8.80( 3.51%) 0.0000 -0.0027 0.0627 -0.0074 0.0155 0.8455 0.0047 0.3112 -0.0050 0.3859 -0.0898 0.1223 -0.0168 0.0953 -0.0521 133. (0.00282) RY ( 2) C 1 s( 2.92%)p31.23( 91.30%)d 1.98( 5.78%) 0.0000 -0.0059 0.1702 0.0147 0.0142 -0.2537 0.0057 0.8939 -0.0037 -0.2221 -0.2181 -0.0099 0.0799 -0.0339 0.0509 134. (0.00226) RY ( 3) C 1 s( 0.14%)p99.99( 89.23%)d77.95( 10.63%) 0.0000 0.0092 0.0301 0.0194 0.0090 0.4233 0.0026 -0.0964 -0.0007 -0.8389 0.0357 0.1503 -0.0677 -0.0890 0.2645 135. (0.00093) RY ( 4) C 1 s( 89.19%)p 0.02( 2.13%)d 0.10( 8.68%) 0.0000 0.0020 0.9444 0.0076 -0.0051 -0.0404 -0.0042 -0.1390 0.0079 0.0140 0.0834 0.0834 -0.2096 -0.0211 -0.1688 136. (0.00063) RY ( 5) C 1 s( 5.17%)p 0.19( 0.98%)d18.14( 93.84%) 0.0000 -0.0028 0.2019 -0.1046 -0.0019 0.0771 0.0034 -0.0609 -0.0129 -0.0035 -0.0373 -0.6650 0.2478 0.4900 0.4396 137. (0.00042) RY ( 6) C 1 s( 2.01%)p 0.07( 0.15%)d48.77( 97.84%) 0.0000 0.0029 0.1414 -0.0071 0.0029 0.0062 0.0025 -0.0193 0.0030 0.0324 0.3261 0.2980 0.8765 -0.1149 0.0424 138. (0.00028) RY ( 7) C 1 s( 0.02%)p99.99( 5.18%)d99.99( 94.80%) 0.0000 0.0023 0.0087 0.0109 -0.0214 0.1825 0.0061 -0.0109 0.0014 -0.1337 -0.0504 -0.6211 0.1862 -0.5314 -0.4927 139. (0.00021) RY ( 8) C 1 s( 0.80%)p 9.87( 7.89%)d99.99( 91.31%) 0.0000 0.0039 0.0892 0.0057 -0.0007 -0.0117 0.0017 -0.0325 -0.0179 0.2782 -0.1037 -0.0458 -0.0906 -0.6634 0.6722 140. (0.00016) RY ( 9) C 1 s( 0.68%)p10.45( 7.13%)d99.99( 92.19%) 0.0000 0.0021 0.0726 -0.0394 0.0000 -0.0201 0.0271 -0.2630 0.0071 -0.0300 -0.9018 0.1812 0.2649 0.0349 -0.0664 141. (0.00002) RY (10) C 1 s( 98.68%)p 0.00( 0.11%)d 0.01( 1.21%) 142. (0.00405) RY ( 1) C 2 s( 0.01%)p99.99( 93.52%)d99.99( 6.47%) 0.0000 0.0023 0.0100 0.0015 0.0000 0.9294 -0.0048 0.0771 -0.0036 -0.2560 -0.1235 -0.0618 -0.0150 -0.1880 -0.1001 143. (0.00365) RY ( 2) C 2 s( 2.32%)p40.00( 92.66%)d 2.17( 5.02%) 0.0000 0.0168 0.1504 -0.0157 -0.0069 -0.2130 0.0051 0.7061 0.0091 -0.6185 0.1040 0.1793 -0.0760 -0.0159 -0.0354 144. (0.00246) RY ( 3) C 2 s( 6.44%)p13.91( 89.61%)d 0.61( 3.95%) 0.0000 0.0210 0.2488 -0.0457 -0.0095 0.1513 0.0041 0.6169 0.0107 0.7017 0.0897 -0.0313 0.1129 -0.0619 0.1178 145. (0.00167) RY ( 4) C 2 s( 85.70%)p 0.08( 6.88%)d 0.09( 7.42%) 0.0000 -0.0054 0.9257 -0.0065 0.0023 0.0169 -0.0232 -0.2443 -0.0020 -0.0907 -0.1431 0.0224 0.0482 0.2237 0.0295 146. (0.00082) RY ( 5) C 2 s( 2.77%)p 0.38( 1.05%)d34.75( 96.18%) 0.0000 -0.0015 0.1644 -0.0257 -0.0013 -0.0791 -0.0014 -0.0231 -0.0105 0.0603 0.3757 -0.4770 -0.4459 -0.2137 -0.5904 147. (0.00025) RY ( 6) C 2 s( 2.82%)p 1.54( 4.33%)d32.94( 92.85%) 0.0000 -0.0127 0.1632 -0.0374 0.0114 -0.0916 0.0094 -0.1864 -0.0018 0.0021 0.2178 0.3929 0.2251 -0.8220 0.0155 148. (0.00013) RY ( 7) C 2 s( 0.75%)p 6.51( 4.88%)d99.99( 94.37%) 0.0000 0.0010 0.0297 0.0813 0.0051 -0.0564 0.0006 0.0074 0.0150 -0.2128 0.2145 -0.7085 0.4700 -0.1394 0.3943 149. (0.00010) RY ( 8) C 2 s( 2.86%)p 2.21( 6.32%)d31.80( 90.82%) 150. (0.00004) RY ( 9) C 2 s( 81.90%)p 0.00( 0.32%)d 0.22( 17.78%) 151. (0.00003) RY (10) C 2 s( 14.56%)p 0.03( 0.50%)d 5.83( 84.94%) 152. (0.00596) RY ( 1) C 3 s( 4.94%)p17.83( 88.16%)d 1.39( 6.89%) 0.0000 0.0353 0.2064 0.0748 0.0310 -0.3561 0.0229 -0.8086 0.0125 -0.3153 0.1849 -0.0064 0.1475 -0.1066 0.0400 153. (0.00394) RY ( 2) C 3 s( 14.13%)p 5.52( 77.99%)d 0.56( 7.88%) 0.0000 -0.0217 0.3752 -0.0050 0.0136 0.8475 -0.0256 -0.2320 0.0102 0.0830 0.2137 0.0196 0.1526 0.0161 0.0959 154. (0.00187) RY ( 3) C 3 s( 14.81%)p 4.29( 63.56%)d 1.46( 21.63%) 0.0000 0.0009 0.3845 -0.0177 0.0111 -0.2990 0.0102 -0.0357 0.0082 0.7380 0.3559 -0.1408 -0.1761 0.1698 -0.0997 155. (0.00158) RY ( 4) C 3 s( 0.03%)p99.99( 4.79%)d99.99( 95.18%) 0.0000 -0.0008 0.0167 -0.0046 -0.0093 -0.1100 0.0053 0.0150 0.0208 0.1872 -0.3197 -0.3044 0.7301 0.3304 0.3386 156. (0.00073) RY ( 5) C 3 s( 40.83%)p 0.42( 17.18%)d 1.03( 41.99%) 0.0000 0.0135 0.6383 -0.0263 0.0004 -0.1355 0.0320 0.2115 0.0088 -0.3281 -0.2262 0.3358 -0.1917 0.4356 0.1717 157. (0.00054) RY ( 6) C 3 s( 0.32%)p72.98( 23.21%)d99.99( 76.48%) 0.0000 0.0082 0.0520 0.0203 -0.0033 0.0153 0.0099 0.2202 0.0042 -0.4280 0.4011 -0.7317 -0.1149 0.2331 -0.0299 158. (0.00037) RY ( 7) C 3 s( 15.16%)p 0.24( 3.60%)d 5.36( 81.24%) 0.0000 -0.0037 0.2859 -0.2643 -0.0104 0.0687 -0.0019 -0.1668 -0.0022 0.0573 -0.6380 -0.4590 -0.2409 -0.2753 -0.2467 159. (0.00027) RY ( 8) C 3 s( 18.43%)p 1.03( 19.03%)d 3.39( 62.54%) 0.0000 -0.0023 0.3715 -0.2151 -0.0092 -0.1671 -0.0219 0.3907 -0.0079 -0.0953 0.2185 0.0384 0.3523 -0.6661 0.0916 160. (0.00010) RY ( 9) C 3 s( 83.56%)p 0.02( 1.48%)d 0.18( 14.96%) 161. (0.00002) RY (10) C 3 s( 8.01%)p 0.14( 1.11%)d11.35( 90.88%) 162. (0.00599) RY ( 1) C 4 s( 0.88%)p99.99( 98.30%)d 0.92( 0.82%) 0.0000 0.0451 0.0618 -0.0547 0.0287 -0.8228 -0.0110 0.5280 0.0019 0.1623 -0.0254 0.0294 -0.0234 0.0778 -0.0067 163. (0.00384) RY ( 2) C 4 s( 1.56%)p51.36( 80.25%)d11.64( 18.18%) 0.0000 0.0188 0.1124 -0.0514 -0.0030 -0.4586 -0.0128 -0.6823 -0.0199 -0.3551 -0.0849 -0.1258 -0.1389 0.3527 -0.1228 164. (0.00207) RY ( 3) C 4 s( 0.31%)p 1.88( 0.58%)d99.99( 99.11%) 0.0000 0.0020 0.0544 -0.0116 0.0053 -0.0078 0.0134 0.0498 -0.0172 0.0527 0.4924 -0.8423 0.0214 -0.1104 -0.1629 165. (0.00146) RY ( 4) C 4 s( 43.78%)p 0.17( 7.37%)d 1.12( 48.85%) 0.0000 -0.0006 0.6604 -0.0398 0.0333 0.1321 -0.0032 0.1753 -0.0017 -0.1563 -0.6137 -0.3060 -0.0403 -0.1256 0.0279 166. (0.00106) RY ( 5) C 4 s( 0.53%)p99.99( 65.05%)d65.42( 34.42%) 0.0000 0.0019 0.0631 0.0357 0.0085 -0.0522 -0.0016 -0.3212 -0.0003 0.7379 -0.1904 -0.1634 0.3520 0.1936 0.3462 167. (0.00056) RY ( 6) C 4 s( 0.10%)p99.99( 27.43%)d99.99( 72.47%) 0.0000 -0.0003 -0.0161 0.0266 0.0037 -0.0071 -0.0057 -0.1655 0.0097 0.4967 -0.1444 0.0457 -0.6363 -0.2565 -0.4808 168. (0.00024) RY ( 7) C 4 s( 49.66%)p 0.07( 3.69%)d 0.94( 46.65%) 0.0000 0.0046 0.7041 0.0272 0.0045 -0.0559 0.0107 -0.1576 0.0058 0.0936 0.5282 0.3738 0.0653 -0.2064 0.0304 169. (0.00014) RY ( 8) C 4 s( 66.43%)p 0.06( 4.22%)d 0.44( 29.35%) 0.0000 -0.0056 0.1312 0.8044 -0.0102 0.1172 -0.0065 0.1668 -0.0018 0.0215 0.0736 -0.0153 -0.1983 0.4980 -0.0237 170. (0.00010) RY ( 9) C 4 s( 31.24%)p 0.40( 12.63%)d 1.80( 56.13%) 171. (0.00001) RY (10) C 4 s( 5.80%)p 0.09( 0.51%)d16.14( 93.69%) 172. (0.00480) RY ( 1) C 5 s( 0.39%)p99.99( 95.03%)d11.84( 4.59%) 0.0000 -0.0142 0.0546 0.0263 0.0092 0.9121 -0.0270 -0.3353 -0.0096 -0.0702 0.1867 0.0808 0.0286 -0.0343 0.0500 173. (0.00253) RY ( 2) C 5 s( 0.02%)p99.99( 96.99%)d99.99( 2.99%) 0.0000 -0.0099 0.0006 0.0107 0.0282 -0.3657 0.0160 -0.8355 0.0083 -0.3701 0.0715 0.0541 0.0855 -0.0911 0.0788 174. (0.00069) RY ( 3) C 5 s( 5.41%)p 1.86( 10.04%)d15.64( 84.55%) 0.0000 0.0015 0.2281 0.0447 -0.0061 -0.0228 -0.0022 -0.0537 0.0112 0.3112 -0.3050 0.4441 0.4271 0.2375 0.5625 175. (0.00062) RY ( 4) C 5 s( 0.16%)p99.99( 86.11%)d87.13( 13.73%) 0.0000 0.0002 0.0388 0.0084 0.0003 0.0715 0.0024 0.3666 -0.0046 -0.8495 -0.1922 0.2793 0.0433 -0.0186 0.1418 176. (0.00030) RY ( 5) C 5 s( 93.64%)p 0.00( 0.43%)d 0.06( 5.92%) 0.0000 0.0041 0.9491 0.1885 -0.0155 -0.0479 0.0089 0.0243 -0.0025 -0.0338 0.0563 -0.1548 -0.0906 -0.1016 -0.1165 177. (0.00010) RY ( 6) C 5 s( 1.47%)p 1.13( 1.67%)d65.95( 96.86%) 0.0000 -0.0007 0.0307 0.1172 0.0152 -0.0074 0.0203 -0.1066 0.0113 -0.0670 0.0031 0.1055 -0.4630 0.8576 -0.0873 178. (0.00004) RY ( 7) C 5 s( 90.72%)p 0.00( 0.07%)d 0.10( 9.22%) 179. (0.00003) RY ( 8) C 5 s( 0.78%)p 5.05( 3.96%)d99.99( 95.26%) 180. (0.00002) RY ( 9) C 5 s( 2.50%)p 2.19( 5.48%)d36.86( 92.03%) 181. (0.00000) RY (10) C 5 s( 5.00%)p 0.08( 0.38%)d18.92( 94.61%) 182. (0.00422) RY ( 1) C 6 s( 0.05%)p99.99( 91.74%)d99.99( 8.21%) 0.0000 0.0202 0.0075 -0.0060 0.0027 0.1703 0.0286 0.8351 0.0192 0.4356 0.0826 0.0117 0.1346 -0.2369 0.0307 183. (0.00242) RY ( 2) C 6 s( 0.05%)p99.99( 97.12%)d58.65( 2.84%) 0.0000 -0.0093 0.0053 0.0192 -0.0345 0.9381 0.0036 -0.2676 0.0031 0.1352 -0.0736 -0.1397 0.0499 -0.0272 -0.0142 184. (0.00079) RY ( 3) C 6 s( 0.03%)p99.99( 26.02%)d99.99( 73.96%) 0.0000 0.0014 -0.0011 0.0159 0.0022 -0.1944 -0.0076 -0.1716 0.0119 0.4390 0.3412 -0.7058 0.2225 0.2746 0.0124 185. (0.00048) RY ( 4) C 6 s( 3.39%)p18.71( 63.47%)d 9.77( 33.14%) 0.0000 -0.0007 0.1638 0.0841 0.0051 -0.1614 0.0013 -0.3475 -0.0011 0.6984 -0.2795 0.4349 0.0735 -0.0574 0.2355 186. (0.00017) RY ( 5) C 6 s( 84.01%)p 0.02( 2.06%)d 0.17( 13.93%) 0.0000 0.0025 0.8777 0.2641 -0.0052 0.0667 0.0113 0.0468 0.0026 -0.1176 0.3364 0.0975 -0.0433 0.1198 0.0204 187. (0.00007) RY ( 6) C 6 s( 22.31%)p 0.08( 1.79%)d 3.40( 75.90%) 188. (0.00004) RY ( 7) C 6 s( 82.61%)p 0.00( 0.36%)d 0.21( 17.02%) 189. (0.00001) RY ( 8) C 6 s( 0.53%)p13.12( 6.93%)d99.99( 92.55%) 190. (0.00001) RY ( 9) C 6 s( 2.00%)p 3.40( 6.80%)d45.68( 91.21%) 191. (0.00000) RY (10) C 6 s( 5.14%)p 0.75( 3.86%)d17.70( 91.00%) 192. (0.00504) RY ( 1) C 7 s( 0.52%)p99.99( 93.19%)d12.05( 6.29%) 0.0000 -0.0013 0.0720 0.0056 -0.0193 -0.9492 0.0070 -0.1719 -0.0062 0.0292 -0.1146 -0.1520 0.0680 -0.1483 -0.0062 193. (0.00381) RY ( 2) C 7 s( 7.14%)p12.33( 88.00%)d 0.68( 4.86%) 0.0000 -0.0161 0.2667 0.0047 0.0095 0.1345 0.0105 -0.7204 -0.0010 -0.5855 0.1312 0.0378 0.0846 -0.1171 0.0954 194. (0.00215) RY ( 3) C 7 s( 1.86%)p48.81( 90.72%)d 3.99( 7.42%) 0.0000 0.0075 0.1354 0.0137 -0.0010 -0.1041 0.0006 0.6054 -0.0008 -0.7280 -0.2103 0.1014 -0.0750 -0.0911 0.0758 195. (0.00069) RY ( 4) C 7 s( 12.60%)p 0.14( 1.76%)d 6.80( 85.65%) 0.0000 0.0028 0.3539 -0.0261 0.0043 0.0233 0.0070 0.1044 -0.0106 0.0770 -0.0637 -0.2800 0.5022 0.4598 0.5571 196. (0.00031) RY ( 5) C 7 s( 71.05%)p 0.06( 4.07%)d 0.35( 24.87%) 0.0000 0.0031 0.8410 -0.0575 0.0048 0.0436 -0.0006 0.0649 0.0085 0.1858 -0.0223 -0.0737 -0.3133 0.0521 -0.3767 197. (0.00018) RY ( 6) C 7 s( 2.66%)p 2.56( 6.82%)d33.98( 90.51%) 0.0000 -0.0026 0.1362 -0.0898 0.0050 0.0140 0.0096 -0.1357 -0.0117 0.2222 -0.5594 0.6760 -0.0608 -0.1280 0.3392 198. (0.00014) RY ( 7) C 7 s( 4.89%)p 1.58( 7.72%)d17.88( 87.40%) 0.0000 0.0098 0.2206 -0.0105 0.0012 -0.0183 -0.0239 0.2232 -0.0119 0.1621 0.5932 0.2296 0.2550 -0.5903 0.2364 199. (0.00007) RY ( 8) C 7 s( 92.61%)p 0.00( 0.31%)d 0.08( 7.08%) 200. (0.00003) RY ( 9) C 7 s( 5.70%)p 1.26( 7.21%)d15.29( 87.10%) 201. (0.00001) RY (10) C 7 s( 1.07%)p 0.29( 0.31%)d92.58( 98.63%) 202. (0.00342) RY ( 1) C 8 s( 0.08%)p99.99( 95.08%)d59.93( 4.84%) 0.0000 -0.0090 0.0262 -0.0062 -0.0073 -0.0339 -0.0191 -0.8740 0.0109 0.4305 -0.1122 -0.0452 -0.0121 0.1293 0.1300 203. (0.00218) RY ( 2) C 8 s( 0.23%)p99.99( 89.74%)d44.56( 10.03%) 0.0000 -0.0206 0.0427 -0.0023 -0.0018 0.1219 -0.0010 -0.4125 -0.0097 -0.8440 -0.1721 -0.0546 -0.0547 0.1039 -0.2322 204. (0.00124) RY ( 3) C 8 s( 2.33%)p39.11( 91.08%)d 2.83( 6.59%) 0.0000 -0.0077 0.1519 -0.0120 0.0089 -0.9466 -0.0112 0.0138 0.0003 -0.1199 0.0134 0.1011 -0.0517 0.2286 0.0240 205. (0.00057) RY ( 4) C 8 s( 74.38%)p 0.02( 1.17%)d 0.33( 24.45%) 0.0000 0.0028 0.8610 -0.0493 0.0034 0.1066 0.0033 0.0151 0.0101 -0.0026 -0.2191 0.3163 0.0776 -0.2609 0.1494 206. (0.00039) RY ( 5) C 8 s( 14.45%)p 0.13( 1.89%)d 5.79( 83.66%) 0.0000 0.0013 0.3770 -0.0496 0.0094 -0.0428 0.0121 -0.0484 -0.0152 0.1193 0.4297 -0.5416 0.2081 -0.0446 -0.5598 207. (0.00010) RY ( 6) C 8 s( 1.34%)p 4.13( 5.53%)d69.62( 93.13%) 208. (0.00003) RY ( 7) C 8 s( 4.38%)p 1.67( 7.31%)d20.15( 88.31%) 209. (0.00002) RY ( 8) C 8 s( 14.41%)p 0.47( 6.76%)d 5.47( 78.83%) 210. (0.00001) RY ( 9) C 8 s( 31.92%)p 0.01( 0.26%)d 2.12( 67.81%) 211. (0.00001) RY (10) C 8 s( 56.54%)p 0.02( 1.38%)d 0.74( 42.08%) 212. (0.00518) RY ( 1) C 9 s( 3.07%)p28.89( 88.65%)d 2.70( 8.28%) 0.0000 0.0267 0.1731 -0.0025 0.0476 0.8858 0.0110 0.1862 0.0070 0.2545 0.0206 0.2375 -0.0070 0.1607 0.0092 213. (0.00240) RY ( 2) C 9 s( 0.03%)p99.99( 94.09%)d99.99( 5.88%) 0.0000 -0.0001 0.0157 -0.0071 0.0024 0.1374 0.0100 -0.9432 -0.0072 0.1796 0.1398 0.0294 -0.1185 -0.0245 -0.1541 214. (0.00219) RY ( 3) C 9 s( 22.45%)p 2.63( 59.08%)d 0.82( 18.46%) 0.0000 -0.0031 0.4739 -0.0014 -0.0041 0.1016 -0.0036 -0.0909 0.0141 -0.7563 -0.0086 0.2068 -0.3436 -0.0920 0.1234 215. (0.00114) RY ( 4) C 9 s( 12.39%)p 2.32( 28.70%)d 4.75( 58.90%) 0.0000 -0.0042 0.3484 0.0503 0.0085 -0.3154 -0.0142 0.1123 0.0014 0.4180 -0.2113 0.5757 -0.2516 -0.2468 -0.2979 216. (0.00052) RY ( 5) C 9 s( 51.45%)p 0.07( 3.40%)d 0.88( 45.16%) 0.0000 0.0021 0.7043 -0.1356 -0.0065 -0.0707 0.0080 -0.1037 0.0106 0.1341 -0.2406 -0.3094 0.5325 0.0419 0.1124 217. (0.00029) RY ( 6) C 9 s( 6.76%)p 0.94( 6.35%)d12.85( 86.89%) 0.0000 0.0005 0.2594 -0.0190 0.0086 -0.1217 0.0012 0.1138 -0.0044 0.1889 0.1413 -0.4255 -0.5847 0.5513 -0.1483 218. (0.00020) RY ( 7) C 9 s( 1.48%)p 6.39( 9.48%)d60.03( 89.04%) 0.0000 -0.0055 0.1020 0.0664 0.0127 -0.1884 0.0014 -0.0341 -0.0319 0.2386 0.4403 0.2603 -0.0326 0.1023 0.7857 219. (0.00013) RY ( 8) C 9 s( 3.33%)p 0.99( 3.28%)d28.07( 93.39%) 0.0000 -0.0009 0.1824 -0.0028 0.0020 -0.0617 -0.0238 0.1300 0.0214 -0.1052 0.7911 0.0838 0.3058 -0.0262 -0.4548 220. (0.00010) RY ( 9) C 9 s( 6.66%)p 1.02( 6.79%)d12.99( 86.55%) 221. (0.00001) RY (10) C 9 s( 92.43%)p 0.00( 0.44%)d 0.08( 7.13%) 222. (0.00538) RY ( 1) C 10 s( 1.05%)p88.80( 93.48%)d 5.19( 5.46%) 0.0000 -0.0021 0.1024 -0.0063 0.0130 0.5008 -0.0146 -0.5739 -0.0121 -0.5951 -0.1429 -0.1266 0.1078 0.0805 -0.0095 223. (0.00225) RY ( 2) C 10 s( 1.48%)p60.45( 89.75%)d 5.90( 8.76%) 0.0000 0.0104 0.1207 0.0131 -0.0034 -0.3247 -0.0174 -0.7507 0.0119 0.4776 -0.0841 0.0172 -0.1232 0.1167 0.2269 224. (0.00166) RY ( 3) C 10 s( 0.37%)p99.99( 91.58%)d21.57( 8.05%) 0.0000 -0.0314 0.0517 0.0083 0.0117 -0.7384 0.0066 -0.0316 0.0092 -0.6077 0.0034 0.2209 -0.0112 0.1764 -0.0206 225. (0.00061) RY ( 4) C 10 s( 89.18%)p 0.03( 2.78%)d 0.09( 8.04%) 0.0000 0.0010 0.9363 0.1234 0.0111 0.0007 -0.0060 0.1633 -0.0200 0.0235 -0.1301 -0.1166 -0.1786 -0.0437 -0.1266 226. (0.00034) RY ( 5) C 10 s( 2.74%)p 0.11( 0.30%)d35.33( 96.95%) 0.0000 0.0049 0.1616 0.0359 -0.0011 0.0049 0.0013 -0.0391 -0.0067 0.0377 0.8079 -0.2394 0.3162 0.3994 -0.0059 227. (0.00028) RY ( 6) C 10 s( 4.11%)p 1.08( 4.42%)d22.27( 91.47%) 0.0000 0.0090 0.1990 -0.0373 -0.0100 0.1333 -0.0086 0.1542 -0.0195 0.0464 -0.1780 0.4899 0.5185 0.1833 0.5835 228. (0.00015) RY ( 7) C 10 s( 0.75%)p 7.22( 5.38%)d99.99( 93.87%) 0.0000 0.0070 0.0029 0.0860 -0.0163 0.0820 0.0062 -0.1044 -0.0160 0.1888 -0.1190 0.4825 0.2289 0.2993 -0.7414 229. (0.00009) RY ( 8) C 10 s( 1.94%)p 2.85( 5.55%)d47.61( 92.51%) 230. (0.00004) RY ( 9) C 10 s( 12.56%)p 0.50( 6.33%)d 6.46( 81.11%) 231. (0.00001) RY (10) C 10 s( 85.87%)p 0.01( 0.61%)d 0.16( 13.53%) 232. (0.00341) RY ( 1) C 11 s( 1.31%)p68.72( 90.12%)d 6.53( 8.57%) 0.0000 -0.0145 0.1136 -0.0021 -0.0352 -0.9328 0.0056 0.1697 -0.0060 -0.0322 -0.0157 -0.2748 0.0902 -0.0365 0.0211 233. (0.00152) RY ( 2) C 11 s( 0.93%)p88.97( 82.59%)d17.75( 16.48%) 0.0000 0.0212 0.0880 -0.0331 0.0012 0.1156 -0.0034 0.5850 0.0084 0.6858 -0.1199 -0.0252 0.1649 0.2285 0.2653 234. (0.00099) RY ( 3) C 11 s( 0.06%)p99.99( 92.63%)d99.99( 7.31%) 0.0000 0.0124 0.0160 -0.0120 0.0061 -0.1564 0.0170 -0.7525 -0.0008 0.5791 -0.1115 0.0838 0.2298 0.0238 0.0170 235. (0.00043) RY ( 4) C 11 s( 81.64%)p 0.04( 3.00%)d 0.19( 15.37%) 0.0000 -0.0035 0.9015 -0.0609 0.0045 0.0409 -0.0056 -0.0423 0.0109 -0.1623 0.1575 0.2686 0.1943 0.1255 0.0563 236. (0.00017) RY ( 5) C 11 s( 1.25%)p 1.20( 1.50%)d77.59( 97.25%) 0.0000 -0.0019 0.1116 0.0082 0.0002 -0.0290 -0.0016 0.0987 0.0009 -0.0666 -0.8377 0.3094 -0.0081 -0.4144 -0.0561 237. (0.00010) RY ( 6) C 11 s( 11.95%)p 1.20( 14.35%)d 6.17( 73.70%) 238. (0.00005) RY ( 7) C 11 s( 12.06%)p 0.68( 8.23%)d 6.61( 79.72%) 239. (0.00004) RY ( 8) C 11 s( 1.12%)p 3.37( 3.77%)d85.19( 95.12%) 240. (0.00002) RY ( 9) C 11 s( 5.23%)p 0.29( 1.52%)d17.83( 93.26%) 241. (0.00000) RY (10) C 11 s( 84.56%)p 0.03( 2.48%)d 0.15( 12.96%) 242. (0.00307) RY ( 1) C 12 s( 5.25%)p17.56( 92.22%)d 0.48( 2.53%) 0.0000 -0.0161 0.2285 0.0065 -0.0146 -0.3128 -0.0073 0.8552 -0.0098 0.3044 0.1074 0.0692 0.0370 0.0576 0.0655 243. (0.00249) RY ( 2) C 12 s( 6.06%)p14.32( 86.77%)d 1.18( 7.16%) 0.0000 -0.0148 0.2458 0.0004 0.0118 0.4010 0.0072 0.3491 -0.0180 -0.7646 -0.1338 0.0183 0.2054 0.0912 0.0537 244. (0.00092) RY ( 3) C 12 s( 5.48%)p14.98( 82.09%)d 2.27( 12.43%) 0.0000 -0.0107 0.2339 0.0016 -0.0040 -0.7563 0.0068 -0.2234 0.0051 -0.4460 0.1236 0.2218 -0.1191 0.2136 0.0027 245. (0.00052) RY ( 4) C 12 s( 63.44%)p 0.09( 6.02%)d 0.48( 30.54%) 0.0000 0.0089 0.7954 -0.0409 0.0039 0.0902 -0.0164 -0.1496 0.0020 0.1714 -0.3263 -0.2318 -0.3482 -0.1123 -0.1066 246. (0.00017) RY ( 5) C 12 s( 0.10%)p14.23( 1.42%)d99.99( 98.48%) 0.0000 0.0015 0.0247 -0.0197 0.0057 0.1075 0.0031 0.0343 -0.0083 0.0371 0.2093 0.0071 0.0423 0.3738 -0.8941 247. (0.00012) RY ( 6) C 12 s( 15.49%)p 0.11( 1.67%)d 5.35( 82.84%) 0.0000 0.0039 0.3101 -0.2423 -0.0028 0.0449 0.0164 -0.1185 0.0124 -0.0149 0.6483 0.0177 0.3547 -0.5296 -0.0387 248. (0.00006) RY ( 7) C 12 s( 0.06%)p99.99( 10.92%)d99.99( 89.02%) 249. (0.00002) RY ( 8) C 12 s( 14.15%)p 1.04( 14.78%)d 5.02( 71.07%) 250. (0.00002) RY ( 9) C 12 s( 2.90%)p 0.78( 2.25%)d32.72( 94.85%) 251. (0.00001) RY (10) C 12 s( 87.14%)p 0.02( 2.05%)d 0.12( 10.80%) 252. (0.01690) RY ( 1) C 13 s( 17.12%)p 4.84( 82.79%)d 0.01( 0.09%) 0.0000 0.0710 0.4041 0.0534 0.0089 -0.0787 0.0493 -0.7531 0.0274 -0.5013 -0.0166 -0.0058 0.0089 -0.0186 -0.0128 253. (0.00609) RY ( 2) C 13 s( 2.11%)p23.99( 50.58%)d22.44( 47.31%) 0.0000 0.0032 0.1452 0.0020 0.0286 -0.5377 -0.0084 0.3295 0.0164 -0.3269 0.3559 0.3373 0.1146 0.3468 0.3151 254. (0.00367) RY ( 3) C 13 s( 2.69%)p26.20( 70.59%)d 9.92( 26.72%) 0.0000 -0.0114 0.1592 -0.0384 0.0347 0.5497 0.0334 0.3699 -0.0327 -0.5133 -0.3377 -0.1474 0.1649 0.1097 0.3036 255. (0.00167) RY ( 4) C 13 s( 40.66%)p 0.73( 29.61%)d 0.73( 29.73%) 0.0000 -0.0102 0.6111 -0.1818 0.0086 0.3769 0.0252 0.0017 0.0342 0.3901 0.1462 0.3464 -0.2604 0.2969 -0.0039 256. (0.00133) RY ( 5) C 13 s( 20.58%)p 1.49( 30.61%)d 2.37( 48.81%) 0.0000 -0.0018 0.4495 -0.0616 -0.0037 -0.4248 0.0281 0.3462 0.0191 -0.0678 -0.4285 -0.2229 -0.2933 -0.1323 -0.3890 257. (0.00032) RY ( 6) C 13 s( 1.94%)p 1.80( 3.49%)d48.73( 94.57%) 0.0000 0.0025 -0.0341 0.1350 0.0030 -0.0560 0.0017 -0.1005 -0.0006 0.1471 -0.2431 -0.1553 0.4571 0.7285 -0.3504 258. (0.00025) RY ( 7) C 13 s( 18.68%)p 0.14( 2.55%)d 4.22( 78.77%) 0.0000 0.0176 -0.2625 0.3429 0.0055 -0.0795 0.0131 -0.1350 0.0011 0.0262 -0.4450 0.1784 -0.5909 0.3139 0.3320 259. (0.00012) RY ( 8) C 13 s( 31.32%)p 0.63( 19.65%)d 1.57( 49.03%) 0.0000 -0.0074 -0.0816 0.5536 -0.0108 0.2547 -0.0046 0.1778 0.0097 -0.3160 0.2800 0.2538 -0.1835 -0.0052 -0.5601 260. (0.00010) RY ( 9) C 13 s( 58.38%)p 0.17( 10.02%)d 0.54( 31.60%) 0.0000 -0.0196 0.3457 0.6811 0.0074 -0.0633 -0.0009 0.0432 -0.0045 0.3071 -0.1253 0.0526 0.3637 -0.2953 0.2794 261. (0.00001) RY (10) C 13 s( 6.73%)p 0.06( 0.40%)d13.81( 92.87%) 262. (0.00493) RY ( 1) C 14 s( 1.33%)p71.04( 94.53%)d 3.11( 4.14%) 0.0000 0.0532 0.0933 0.0422 0.0235 -0.4517 0.0034 -0.4341 -0.0001 -0.7431 -0.0005 0.1431 0.0132 0.0672 -0.1274 263. (0.00324) RY ( 2) C 14 s( 16.47%)p 3.52( 57.98%)d 1.55( 25.56%) 0.0000 0.0150 0.4053 0.0144 0.0157 -0.6297 0.0425 0.3624 0.0188 0.2225 0.3152 -0.0597 0.1272 0.3428 0.1376 264. (0.00165) RY ( 3) C 14 s( 21.41%)p 0.14( 3.09%)d 3.53( 75.50%) 0.0000 0.0046 0.4626 0.0061 0.0049 0.1051 0.0020 -0.1349 0.0391 -0.0123 0.0436 0.3460 -0.2000 -0.3807 0.6696 265. (0.00133) RY ( 4) C 14 s( 0.57%)p99.99( 85.00%)d25.54( 14.44%) 0.0000 0.0236 0.0714 0.0012 0.0354 -0.2837 -0.0084 -0.7005 0.0072 0.5268 -0.0644 -0.3261 -0.0277 -0.1687 -0.0686 266. (0.00084) RY ( 5) C 14 s( 35.94%)p 0.54( 19.33%)d 1.24( 44.73%) 0.0000 -0.0097 0.5934 -0.0848 -0.0045 0.4033 -0.0013 -0.1746 0.0095 -0.0068 -0.2670 -0.0589 -0.1132 0.5762 -0.1666 267. (0.00063) RY ( 6) C 14 s( 21.59%)p 0.36( 7.88%)d 3.27( 70.54%) 0.0000 0.0012 0.4646 -0.0027 0.0317 0.1691 -0.0037 0.1368 0.0242 -0.1728 0.1878 -0.3449 0.4073 -0.5229 -0.3344 268. (0.00036) RY ( 7) C 14 s( 0.85%)p22.74( 19.30%)d94.10( 79.85%) 0.0000 -0.0017 0.0831 0.0397 -0.0020 -0.2829 -0.0027 0.3195 0.0063 -0.1041 -0.7624 -0.3376 -0.2391 -0.1949 0.0905 269. (0.00018) RY ( 8) C 14 s( 3.49%)p 0.43( 1.50%)d27.21( 95.01%) 0.0000 0.0021 -0.0830 0.1674 -0.0116 0.0419 -0.0115 -0.1116 0.0139 0.0177 -0.3461 0.0569 0.8228 0.1565 0.3543 270. (0.00007) RY ( 9) C 14 s( 6.06%)p 1.78( 10.77%)d13.74( 83.17%) 271. (0.00005) RY (10) C 14 s( 92.44%)p 0.01( 0.91%)d 0.07( 6.66%) 272. (0.00240) RY ( 1) O 15 s( 0.60%)p99.99( 95.16%)d 7.08( 4.24%) 0.0000 0.0003 0.0631 -0.0449 -0.0003 -0.5742 0.0019 -0.0957 -0.0032 0.7827 0.0772 -0.0134 -0.0685 0.0466 -0.1716 273. (0.00154) RY ( 2) O 15 s( 2.66%)p33.34( 88.56%)d 3.31( 8.78%) 0.0000 0.0163 0.0580 0.1514 -0.0092 -0.5681 0.0027 -0.5787 -0.0014 -0.4774 0.2261 0.0322 0.1550 0.0682 0.0838 274. (0.00043) RY ( 3) O 15 s( 7.03%)p12.37( 86.92%)d 0.86( 6.06%) 0.0000 0.0003 0.2522 -0.0815 -0.0039 0.5064 0.0051 -0.7445 -0.0080 0.2416 -0.0463 0.0617 -0.2029 0.1136 0.0233 275. (0.00020) RY ( 4) O 15 s( 69.28%)p 0.12( 8.38%)d 0.32( 22.35%) 0.0000 0.0018 0.8310 0.0471 -0.0047 -0.1360 -0.0107 0.2300 -0.0022 -0.1106 -0.0087 0.1216 -0.3588 -0.2111 0.1879 276. (0.00013) RY ( 5) O 15 s( 21.54%)p 0.13( 2.89%)d 3.51( 75.56%) 0.0000 -0.0003 0.4623 -0.0415 0.0057 0.1100 0.0056 0.0954 0.0110 0.0870 0.0040 -0.1224 0.7789 0.3632 -0.0446 277. (0.00006) RY ( 6) O 15 s( 0.23%)p24.61( 5.58%)d99.99( 94.19%) 278. (0.00003) RY ( 7) O 15 s( 12.73%)p 0.24( 3.09%)d 6.61( 84.18%) 279. (0.00002) RY ( 8) O 15 s( 44.44%)p 0.02( 1.04%)d 1.23( 54.52%) 280. (0.00002) RY ( 9) O 15 s( 18.95%)p 0.19( 3.58%)d 4.09( 77.47%) 281. (0.00001) RY (10) O 15 s( 22.61%)p 0.23( 5.26%)d 3.19( 72.13%) 282. (0.00202) RY ( 1) H 16 s(100.00%) -0.0058 1.0000 283. (0.00296) RY ( 1) O 17 s( 0.49%)p99.99( 99.04%)d 0.96( 0.47%) 0.0000 0.0008 0.0620 0.0327 -0.0064 0.7321 0.0027 -0.4908 -0.0044 0.4620 0.0382 0.0361 -0.0013 0.0358 0.0258 284. (0.00027) RY ( 2) O 17 s( 51.45%)p 0.82( 42.00%)d 0.13( 6.56%) 0.0000 0.0102 0.7066 0.1228 -0.0003 0.2222 -0.0187 -0.1301 -0.0203 -0.5941 -0.0416 -0.0571 -0.2118 0.1211 -0.0329 285. (0.00018) RY ( 3) O 17 s( 15.95%)p 4.95( 79.00%)d 0.32( 5.05%) 0.0000 0.0063 0.3819 0.1169 -0.0158 -0.6197 -0.0189 -0.4849 0.0036 0.4126 -0.1436 -0.0766 -0.0810 0.0897 0.0970 286. (0.00005) RY ( 4) O 17 s( 54.20%)p 0.34( 18.47%)d 0.50( 27.32%) 287. (0.00003) RY ( 5) O 17 s( 11.75%)p 1.74( 20.50%)d 5.76( 67.74%) 288. (0.00001) RY ( 6) O 17 s( 15.69%)p 0.96( 15.09%)d 4.41( 69.22%) 289. (0.00001) RY ( 7) O 17 s( 4.27%)p 0.85( 3.61%)d21.59( 92.12%) 290. (0.00000) RY ( 8) O 17 s( 7.68%)p 1.01( 7.78%)d11.00( 84.54%) 291. (0.00000) RY ( 9) O 17 s( 12.53%)p 0.67( 8.41%)d 6.31( 79.06%) 292. (0.00000) RY (10) O 17 s( 26.01%)p 0.27( 6.93%)d 2.58( 67.06%) 293. (0.00082) RY ( 1) H 18 s(100.00%) -0.0008 1.0000 294. (0.00145) RY ( 1) H 19 s(100.00%) -0.0018 1.0000 295. (0.00144) RY ( 1) H 20 s(100.00%) -0.0028 1.0000 296. (0.00141) RY ( 1) H 21 s(100.00%) -0.0022 1.0000 297. (0.00227) RY ( 1) H 22 s(100.00%) -0.0038 1.0000 298. (0.00277) RY ( 1) H 23 s(100.00%) -0.0066 1.0000 299. (0.00655) RY ( 1) N 24 s( 11.94%)p 7.27( 86.83%)d 0.10( 1.23%) 0.0000 0.0139 0.3453 0.0011 -0.0193 -0.7403 0.0084 0.5654 0.0045 -0.0117 -0.0705 0.0202 -0.0319 0.0365 -0.0673 300. (0.00128) RY ( 2) N 24 s( 15.19%)p 4.83( 73.40%)d 0.75( 11.40%) 0.0000 -0.0141 0.3895 0.0050 -0.0013 -0.2906 0.0004 -0.5855 0.0000 0.5538 -0.0748 0.0929 -0.0931 -0.0579 0.2963 301. (0.00106) RY ( 3) N 24 s( 0.04%)p99.99( 79.67%)d99.99( 20.28%) 0.0000 -0.0029 0.0183 0.0089 -0.0013 0.3710 -0.0002 0.4841 0.0003 0.6517 0.1810 0.0272 -0.4109 0.0200 -0.0101 302. (0.00048) RY ( 4) N 24 s( 66.27%)p 0.25( 16.73%)d 0.26( 17.00%) 0.0000 0.0022 0.8131 0.0393 0.0053 0.3786 -0.0007 -0.0104 -0.0048 -0.1543 0.1721 -0.0127 0.2070 0.0519 -0.3077 303. (0.00035) RY ( 5) N 24 s( 3.08%)p 1.46( 4.50%)d30.02( 92.42%) 0.0000 0.0040 0.1753 0.0059 0.0014 0.1159 -0.0015 0.0351 0.0098 -0.1738 -0.3307 -0.7151 -0.3112 0.2618 0.3717 304. (0.00024) RY ( 6) N 24 s( 0.03%)p99.48( 3.05%)d99.99( 96.92%) 0.0000 0.0024 -0.0024 0.0172 0.0050 0.1024 0.0037 0.1328 0.0023 0.0480 -0.0720 0.3714 0.3445 0.7427 0.3947 305. (0.00008) RY ( 7) N 24 s( 1.04%)p12.69( 13.16%)d82.75( 85.81%) 306. (0.00004) RY ( 8) N 24 s( 2.80%)p 5.91( 16.57%)d28.76( 80.63%) 307. (0.00001) RY ( 9) N 24 s( 93.91%)p 0.00( 0.46%)d 0.06( 5.63%) 308. (0.00001) RY (10) N 24 s( 5.78%)p 1.01( 5.86%)d15.28( 88.36%) 309. (0.00323) RY ( 1) C 25 s( 1.48%)p58.49( 86.81%)d 7.88( 11.70%) 0.0000 -0.0162 0.1205 -0.0078 0.0110 0.2766 -0.0223 -0.7159 0.0308 0.5268 -0.1604 -0.0421 0.1449 0.0241 -0.2607 310. (0.00265) RY ( 2) C 25 s( 21.68%)p 2.80( 60.70%)d 0.81( 17.62%) 0.0000 0.0078 0.4643 -0.0337 0.0136 0.7041 -0.0074 0.2965 -0.0169 -0.1510 -0.3372 -0.2236 0.0356 -0.0259 0.1029 311. (0.00140) RY ( 3) C 25 s( 7.49%)p10.16( 76.12%)d 2.19( 16.39%) 0.0000 -0.0012 0.2728 0.0218 0.0030 -0.2977 -0.0281 0.5124 -0.0106 0.6396 -0.0828 -0.0069 0.2100 -0.2944 -0.1619 312. (0.00090) RY ( 4) C 25 s( 2.40%)p 8.53( 20.51%)d32.07( 77.08%) 0.0000 -0.0013 0.1162 -0.1027 -0.0151 0.2835 -0.0047 0.1185 -0.0058 0.3323 0.4161 0.5684 -0.0520 0.3763 0.3610 313. (0.00033) RY ( 5) C 25 s( 50.59%)p 0.29( 14.49%)d 0.69( 34.92%) 0.0000 0.0033 0.7065 -0.0822 -0.0021 -0.3278 -0.0142 -0.1790 -0.0216 -0.0686 0.2946 -0.2741 -0.3993 0.1666 -0.0112 314. (0.00018) RY ( 6) C 25 s( 6.79%)p 1.24( 8.39%)d12.50( 84.82%) 0.0000 0.0003 -0.1100 0.2361 0.0084 -0.1823 -0.0258 0.1395 -0.0169 0.1738 -0.5261 -0.0891 -0.2109 0.7204 0.0050 315. (0.00008) RY ( 7) C 25 s( 10.18%)p 1.83( 18.62%)d 7.00( 71.20%) 316. (0.00004) RY ( 8) C 25 s( 2.54%)p 2.31( 5.86%)d36.06( 91.60%) 317. (0.00002) RY ( 9) C 25 s( 9.59%)p 0.77( 7.38%)d 8.66( 83.03%) 318. (0.00001) RY (10) C 25 s( 87.22%)p 0.02( 1.52%)d 0.13( 11.25%) 319. (0.00514) RY ( 1) C 26 s( 0.77%)p99.99( 95.54%)d 4.79( 3.69%) 0.0000 -0.0034 0.0875 -0.0058 -0.0172 -0.5336 0.0240 0.8175 -0.0025 0.0394 -0.0293 0.0940 -0.1114 0.1194 0.0235 320. (0.00370) RY ( 2) C 26 s( 6.05%)p15.19( 91.83%)d 0.35( 2.13%) 0.0000 0.0065 0.2456 -0.0096 0.0073 -0.7816 0.0061 -0.5453 -0.0086 0.0993 -0.0183 0.1081 0.0503 -0.0308 0.0759 321. (0.00120) RY ( 3) C 26 s( 0.07%)p99.99( 87.41%)d99.99( 12.52%) 0.0000 0.0244 0.0077 -0.0049 -0.0126 -0.0637 -0.0007 -0.0133 -0.0006 -0.9326 -0.0354 0.3135 0.1240 -0.0132 -0.1005 322. (0.00044) RY ( 4) C 26 s( 89.50%)p 0.07( 5.90%)d 0.05( 4.60%) 0.0000 0.0010 0.9422 -0.0850 -0.0048 0.2359 -0.0083 0.0547 -0.0036 -0.0165 0.1212 -0.0544 0.0533 0.1316 -0.0905 323. (0.00023) RY ( 5) C 26 s( 0.28%)p 4.62( 1.29%)d99.99( 98.44%) 0.0000 0.0047 0.0449 -0.0272 0.0034 -0.0016 0.0046 -0.0107 0.0107 -0.1123 0.5770 0.0330 -0.6288 -0.4483 0.2322 324. (0.00008) RY ( 6) C 26 s( 4.43%)p 1.07( 4.75%)d20.49( 90.82%) 325. (0.00006) RY ( 7) C 26 s( 2.21%)p 1.64( 3.63%)d42.65( 94.16%) 326. (0.00006) RY ( 8) C 26 s( 0.49%)p18.20( 8.94%)d99.99( 90.57%) 327. (0.00001) RY ( 9) C 26 s( 5.95%)p 0.12( 0.70%)d15.69( 93.35%) 328. (0.00001) RY (10) C 26 s( 90.32%)p 0.00( 0.24%)d 0.10( 9.44%) 329. (0.00136) RY ( 1) H 27 s(100.00%) -0.0019 1.0000 330. (0.00150) RY ( 1) H 28 s(100.00%) -0.0019 1.0000 331. (0.00118) RY ( 1) H 29 s(100.00%) -0.0023 1.0000 332. (0.00360) RY ( 1) H 30 s(100.00%) -0.0096 1.0000 333. (0.00266) RY ( 1) C 31 s( 0.19%)p99.99( 86.59%)d68.60( 13.21%) 0.0000 -0.0008 0.0425 -0.0109 -0.0014 -0.0344 -0.0065 -0.2871 -0.0290 -0.8840 -0.0551 -0.2013 -0.2671 0.0531 0.1202 334. (0.00222) RY ( 2) C 31 s( 13.17%)p 3.27( 43.07%)d 3.32( 43.76%) 0.0000 -0.0074 0.3624 -0.0176 0.0257 0.1089 -0.0139 -0.6134 0.0039 0.2041 -0.1513 -0.0039 0.1004 0.6090 -0.1838 335. (0.00077) RY ( 3) C 31 s( 3.51%)p25.40( 89.28%)d 2.05( 7.20%) 0.0000 0.0097 0.1230 0.1411 0.0330 -0.9268 0.0179 0.1802 -0.0067 -0.0027 -0.1083 -0.0049 0.0176 0.2446 -0.0119 336. (0.00044) RY ( 4) C 31 s( 46.73%)p 0.24( 11.04%)d 0.90( 42.23%) 0.0000 0.0017 0.6584 -0.1841 0.0139 -0.1765 0.0194 -0.2629 -0.0023 0.0977 0.2003 0.0251 -0.1040 -0.6076 -0.0382 337. (0.00003) RY ( 5) C 31 s( 10.99%)p 2.48( 27.32%)d 5.61( 61.69%) 338. (0.00002) RY ( 6) C 31 s( 3.29%)p 2.96( 9.72%)d26.47( 86.99%) 339. (0.00001) RY ( 7) C 31 s( 1.33%)p 2.99( 3.99%)d70.97( 94.68%) 340. (0.00001) RY ( 8) C 31 s( 38.23%)p 0.61( 23.16%)d 1.01( 38.60%) 341. (0.00000) RY ( 9) C 31 s( 7.43%)p 0.23( 1.67%)d12.23( 90.89%) 342. (0.00000) RY (10) C 31 s( 75.07%)p 0.06( 4.61%)d 0.27( 20.33%) 343. (0.00076) RY ( 1) H 32 s(100.00%) -0.0011 1.0000 344. (0.00092) RY ( 1) H 33 s(100.00%) -0.0017 1.0000 345. (0.00352) RY ( 1) H 34 s(100.00%) -0.0090 1.0000 346. (0.00156) RY ( 1) H 35 s(100.00%) -0.0030 1.0000 347. (0.00127) RY ( 1) H 36 s(100.00%) -0.0020 1.0000 348. (0.00089) RY ( 1) H 37 s(100.00%) -0.0017 1.0000 349. (0.00108) RY ( 1) H 38 s(100.00%) -0.0015 1.0000 350. (0.00262) RY ( 1) O 39 s( 6.33%)p14.22( 90.09%)d 0.57( 3.58%) 0.0000 0.0072 0.2515 0.0070 -0.0002 -0.3290 0.0069 0.7613 0.0059 -0.4614 -0.1663 -0.0187 -0.0576 -0.0662 -0.0106 351. (0.00222) RY ( 2) O 39 s( 10.20%)p 8.08( 82.37%)d 0.73( 7.43%) 0.0000 0.0099 0.3168 0.0391 0.0005 -0.5741 0.0093 0.0338 0.0022 0.7021 -0.1402 -0.2217 -0.0202 -0.0201 0.0683 352. (0.00051) RY ( 3) O 39 s( 13.99%)p 4.95( 69.23%)d 1.20( 16.79%) 0.0000 0.0043 0.3739 -0.0086 -0.0068 -0.3463 -0.0029 -0.5921 -0.0017 -0.4708 -0.0603 -0.0697 0.1509 -0.3607 0.0806 353. (0.00020) RY ( 4) O 39 s( 3.51%)p 0.26( 0.93%)d27.20( 95.56%) 0.0000 -0.0019 0.1779 -0.0591 -0.0024 0.0788 -0.0046 -0.0043 0.0022 0.0547 -0.3738 0.5714 0.3159 0.2571 0.5688 354. (0.00015) RY ( 5) O 39 s( 66.14%)p 0.40( 26.28%)d 0.11( 7.58%) 0.0000 -0.0049 0.7902 -0.1925 0.0010 0.5030 -0.0001 0.0388 0.0002 0.0906 0.1182 -0.0619 -0.0393 0.0849 -0.2219 355. (0.00007) RY ( 6) O 39 s( 21.94%)p 0.70( 15.35%)d 2.86( 62.71%) 356. (0.00002) RY ( 7) O 39 s( 28.84%)p 0.12( 3.34%)d 2.35( 67.82%) 357. (0.00001) RY ( 8) O 39 s( 14.42%)p 0.38( 5.42%)d 5.56( 80.16%) 358. (0.00001) RY ( 9) O 39 s( 5.87%)p 0.88( 5.18%)d15.16( 88.95%) 359. (0.00001) RY (10) O 39 s( 28.81%)p 0.08( 2.24%)d 2.39( 68.96%) 360. (0.00201) RY ( 1) C 40 s( 21.91%)p 2.45( 53.74%)d 1.11( 24.35%) 0.0000 0.0066 0.4654 0.0497 0.0169 0.3387 -0.0413 0.5292 -0.0295 0.3738 -0.3130 -0.2487 0.0828 -0.2232 0.1644 361. (0.00170) RY ( 2) C 40 s( 0.94%)p99.99( 97.29%)d 1.88( 1.77%) 0.0000 0.0211 -0.0383 0.0867 -0.0262 -0.8351 -0.0231 0.4574 -0.0199 0.2543 0.0063 0.0157 -0.0420 0.1197 -0.0363 362. (0.00126) RY ( 3) C 40 s( 0.03%)p14.75( 0.44%)d99.99( 99.54%) 0.0000 0.0002 0.0166 0.0045 0.0013 -0.0116 -0.0163 -0.0011 0.0192 0.0598 0.0816 -0.1235 -0.3608 -0.5409 -0.7421 363. (0.00038) RY ( 4) C 40 s( 3.57%)p10.83( 38.68%)d16.17( 57.75%) 0.0000 0.0011 0.1888 -0.0080 -0.0126 0.2420 -0.0160 -0.0388 -0.0104 0.5712 0.3977 0.3133 -0.1887 0.4852 -0.2238 364. (0.00022) RY ( 5) C 40 s( 3.09%)p24.95( 77.03%)d 6.44( 19.88%) 0.0000 0.0020 0.1702 -0.0435 -0.0095 0.1640 -0.0098 0.5814 -0.0052 -0.6365 0.1413 0.2946 -0.1542 0.2065 -0.1602 365. (0.00006) RY ( 6) C 40 s( 24.62%)p 0.21( 5.21%)d 2.85( 70.16%) 366. (0.00001) RY ( 7) C 40 s( 38.11%)p 0.01( 0.54%)d 1.61( 61.35%) 367. (0.00000) RY ( 8) C 40 s( 46.18%)p 0.50( 22.98%)d 0.67( 30.84%) 368. (0.00000) RY ( 9) C 40 s( 53.47%)p 0.02( 0.92%)d 0.85( 45.61%) 369. (0.00000) RY (10) C 40 s( 8.01%)p 0.47( 3.79%)d11.01( 88.20%) 370. (0.00060) RY ( 1) H 41 s(100.00%) -0.0010 1.0000 371. (0.00151) RY ( 1) H 42 s(100.00%) -0.0040 1.0000 372. (0.00152) RY ( 1) H 43 s(100.00%) -0.0039 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 =============================================================================== 23. LP ( 1) O 15 -- -- 69.8 37.2 -- -- -- -- 24. LP ( 2) O 15 -- -- 28.5 196.9 -- -- -- -- 25. LP ( 1) O 17 -- -- 56.4 78.5 -- -- -- -- 26. LP ( 2) O 17 -- -- 63.9 327.9 -- -- -- -- 27. LP ( 1) N 24 -- -- 84.4 324.0 -- -- -- -- 28. LP ( 1) O 39 -- -- 106.2 317.6 -- -- -- -- 29. LP ( 2) O 39 -- -- 147.2 82.2 -- -- -- -- 30. BD ( 1) C 1- C 2 103.3 309.7 103.3 303.9 5.6 77.9 134.6 5.0 31. BD ( 1) C 1- C 10 120.7 179.1 122.1 177.6 1.9 60.0 1.3 2.0 32. BD ( 1) C 1- C 14 105.5 47.6 103.1 52.8 5.6 73.5 224.0 3.6 33. BD ( 1) C 1- C 26 14.4 188.1 11.4 179.9 3.5 164.1 12.6 1.9 34. BD ( 1) C 2- C 3 78.7 19.0 77.2 15.7 3.5 99.3 201.1 2.9 35. BD ( 1) C 2- C 7 118.2 255.2 114.4 254.6 3.9 59.3 76.0 2.6 36. BD ( 2) C 2- C 7 118.2 255.2 156.5 72.3 85.3 147.4 68.6 85.9 37. BD ( 1) C 3- C 4 99.5 321.8 95.1 328.2 7.7 76.9 136.1 6.7 38. BD ( 2) C 3- C 4 99.5 321.8 164.2 73.7 86.6 158.5 84.0 87.8 39. BD ( 1) C 3- O 15 77.3 90.1 74.5 86.6 4.4 99.6 274.2 5.1 40. BD ( 1) C 4- C 5 113.5 256.2 110.7 258.8 3.7 64.9 75.7 1.7 41. BD ( 1) C 4- O 39 80.9 11.1 80.9 13.0 1.8 98.8 189.6 1.6 42. BD ( 1) C 5- C 6 105.8 195.8 104.5 197.1 1.8 73.5 14.2 1.8 43. BD ( 2) C 5- C 6 105.8 195.8 154.5 75.5 88.0 151.6 68.3 87.7 45. BD ( 1) C 6- C 7 79.9 141.7 81.0 143.7 2.3 101.5 319.1 3.0 47. BD ( 1) C 7- C 8 109.2 186.0 108.3 189.4 3.4 70.4 4.4 1.6 48. BD ( 1) C 8- C 9 62.9 134.4 64.2 134.7 1.3 -- -- -- 49. BD ( 1) C 8- H 35 171.2 100.1 171.2 93.2 1.0 -- -- -- 51. BD ( 1) C 9- C 10 89.7 72.8 92.7 73.0 3.1 95.6 251.6 5.4 52. BD ( 1) C 9- H 23 115.8 184.0 114.5 184.6 1.4 -- -- -- 53. BD ( 1) C 9- N 24 17.2 258.8 16.3 256.6 1.1 161.1 83.6 2.2 54. BD ( 1) C 10- C 11 142.9 82.6 149.4 82.9 6.5 40.3 261.8 3.3 56. BD ( 1) C 11- C 12 70.3 74.9 71.3 74.3 1.1 110.3 256.0 1.3 59. BD ( 1) C 12- C 13 46.4 3.7 46.4 1.0 1.9 132.0 179.5 3.4 62. BD ( 1) C 13- C 14 90.5 296.9 85.1 304.2 9.0 83.1 109.0 10.2 63. BD ( 1) C 13- O 17 55.8 78.0 52.8 80.8 3.8 121.2 255.3 3.7 64. BD ( 2) C 13- O 17 55.8 78.0 129.7 33.9 84.4 137.1 26.0 86.3 65. BD ( 1) C 14- O 15 63.2 341.9 60.1 347.8 6.1 115.4 155.6 5.8 66. BD ( 1) C 14- H 16 167.1 321.3 165.6 326.1 1.9 -- -- -- 67. BD ( 1) N 24- C 25 45.0 80.7 -- -- -- 136.4 260.8 1.3 68. BD ( 1) N 24- C 31 79.8 217.3 79.8 218.5 1.2 -- -- -- 71. BD ( 1) C 25- H 30 87.0 141.9 88.7 142.5 1.8 -- -- -- 76. BD ( 1) C 31- H 34 91.9 151.5 92.2 149.8 1.7 -- -- -- 77. BD ( 1) O 39- C 40 56.3 73.1 -- -- -- 123.8 251.4 1.4 79. BD ( 1) C 40- H 42 117.7 104.5 119.4 104.9 1.7 -- -- -- 80. BD ( 1) C 40- H 43 28.1 182.5 28.6 185.4 1.5 -- -- -- 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 23. LP ( 1) O 15 83. BD*( 1) C 1- C 14 1.96 0.86 0.037 23. LP ( 1) O 15 85. BD*( 1) C 2- C 3 3.43 1.08 0.054 23. LP ( 1) O 15 152. RY ( 1) C 3 2.54 1.53 0.056 23. LP ( 1) O 15 262. RY ( 1) C 14 0.86 1.56 0.033 23. LP ( 1) O 15 263. RY ( 2) C 14 1.44 1.91 0.047 24. LP ( 2) O 15 82. BD*( 1) C 1- C 10 0.55 0.69 0.017 24. LP ( 2) O 15 83. BD*( 1) C 1- C 14 2.91 0.66 0.039 24. LP ( 2) O 15 85. BD*( 1) C 2- C 3 0.72 0.88 0.022 24. LP ( 2) O 15 88. BD*( 1) C 3- C 4 1.54 0.88 0.033 24. LP ( 2) O 15 89. BD*( 2) C 3- C 4 21.31 0.34 0.076 24. LP ( 2) O 15 117. BD*( 1) C 14- H 16 6.04 0.72 0.059 24. LP ( 2) O 15 155. RY ( 4) C 3 1.55 2.37 0.054 24. LP ( 2) O 15 264. RY ( 3) C 14 1.08 2.19 0.043 25. LP ( 1) O 17 110. BD*( 1) C 12- C 13 1.65 0.88 0.034 25. LP ( 1) O 17 113. BD*( 1) C 13- C 14 2.08 0.95 0.040 25. LP ( 1) O 17 252. RY ( 1) C 13 12.43 1.29 0.113 25. LP ( 1) O 17 286. RY ( 4) O 17 0.75 3.04 0.043 26. LP ( 2) O 17 107. BD*( 1) C 11- C 12 0.53 0.60 0.016 26. LP ( 2) O 17 110. BD*( 1) C 12- C 13 24.85 0.59 0.109 26. LP ( 2) O 17 113. BD*( 1) C 13- C 14 23.05 0.67 0.111 26. LP ( 2) O 17 253. RY ( 2) C 13 2.20 1.87 0.057 26. LP ( 2) O 17 255. RY ( 4) C 13 0.86 1.82 0.035 26. LP ( 2) O 17 256. RY ( 5) C 13 1.66 2.01 0.052 27. LP ( 1) N 24 99. BD*( 1) C 8- C 9 4.44 0.60 0.046 27. LP ( 1) N 24 100. BD*( 1) C 8- H 35 1.01 0.68 0.023 27. LP ( 1) N 24 103. BD*( 1) C 9- H 23 3.88 0.69 0.046 27. LP ( 1) N 24 120. BD*( 1) C 25- C 26 1.21 0.61 0.024 27. LP ( 1) N 24 121. BD*( 1) C 25- H 29 1.28 0.70 0.027 27. LP ( 1) N 24 122. BD*( 1) C 25- H 30 8.56 0.67 0.068 27. LP ( 1) N 24 125. BD*( 1) C 31- H 32 1.22 0.69 0.026 27. LP ( 1) N 24 126. BD*( 1) C 31- H 33 1.66 0.69 0.030 27. LP ( 1) N 24 127. BD*( 1) C 31- H 34 8.88 0.66 0.069 27. LP ( 1) N 24 214. RY ( 3) C 9 0.61 1.57 0.028 27. LP ( 1) N 24 215. RY ( 4) C 9 0.59 1.83 0.029 27. LP ( 1) N 24 310. RY ( 2) C 25 0.57 1.40 0.025 27. LP ( 1) N 24 312. RY ( 4) C 25 0.79 1.99 0.035 27. LP ( 1) N 24 334. RY ( 2) C 31 1.37 1.69 0.043 28. LP ( 1) O 39 88. BD*( 1) C 3- C 4 8.00 1.04 0.081 28. LP ( 1) O 39 91. BD*( 1) C 4- C 5 0.92 1.02 0.027 28. LP ( 1) O 39 129. BD*( 1) C 40- H 41 1.92 0.93 0.038 28. LP ( 1) O 39 130. BD*( 1) C 40- H 42 1.07 0.93 0.028 28. LP ( 1) O 39 131. BD*( 1) C 40- H 43 1.08 0.92 0.028 28. LP ( 1) O 39 162. RY ( 1) C 4 1.17 1.44 0.037 28. LP ( 1) O 39 163. RY ( 2) C 4 1.34 1.78 0.044 28. LP ( 1) O 39 165. RY ( 4) C 4 0.59 2.43 0.034 28. LP ( 1) O 39 360. RY ( 1) C 40 1.54 1.56 0.044 29. LP ( 2) O 39 89. BD*( 2) C 3- C 4 33.98 0.33 0.095 29. LP ( 2) O 39 130. BD*( 1) C 40- H 42 5.53 0.76 0.058 29. LP ( 2) O 39 131. BD*( 1) C 40- H 43 5.21 0.74 0.056 29. LP ( 2) O 39 164. RY ( 3) C 4 2.10 2.33 0.062 29. LP ( 2) O 39 362. RY ( 3) C 40 1.26 2.32 0.048 30. BD ( 1) C 1- C 2 82. BD*( 1) C 1- C 10 1.19 0.90 0.029 30. BD ( 1) C 1- C 2 83. BD*( 1) C 1- C 14 1.04 0.87 0.027 30. BD ( 1) C 1- C 2 84. BD*( 1) C 1- C 26 0.97 0.88 0.026 30. BD ( 1) C 1- C 2 85. BD*( 1) C 2- C 3 1.51 1.09 0.036 30. BD ( 1) C 1- C 2 86. BD*( 1) C 2- C 7 2.96 1.15 0.052 30. BD ( 1) C 1- C 2 88. BD*( 1) C 3- C 4 3.14 1.09 0.052 30. BD ( 1) C 1- C 2 90. BD*( 1) C 3- O 15 1.28 0.83 0.029 30. BD ( 1) C 1- C 2 96. BD*( 1) C 6- C 7 1.94 1.10 0.041 30. BD ( 1) C 1- C 2 106. BD*( 1) C 10- H 22 1.00 0.95 0.028 30. BD ( 1) C 1- C 2 113. BD*( 1) C 13- C 14 3.13 0.93 0.048 30. BD ( 1) C 1- C 2 116. BD*( 1) C 14- O 15 0.88 0.78 0.023 30. BD ( 1) C 1- C 2 124. BD*( 1) C 26- H 28 1.26 0.97 0.031 30. BD ( 1) C 1- C 2 152. RY ( 1) C 3 0.67 1.54 0.029 30. BD ( 1) C 1- C 2 192. RY ( 1) C 7 1.71 1.82 0.050 30. BD ( 1) C 1- C 2 222. RY ( 1) C 10 0.95 1.71 0.036 30. BD ( 1) C 1- C 2 263. RY ( 2) C 14 0.72 1.92 0.033 30. BD ( 1) C 1- C 2 319. RY ( 1) C 26 1.62 1.60 0.045 31. BD ( 1) C 1- C 10 81. BD*( 1) C 1- C 2 1.56 0.95 0.034 31. BD ( 1) C 1- C 10 83. BD*( 1) C 1- C 14 0.78 0.87 0.023 31. BD ( 1) C 1- C 10 84. BD*( 1) C 1- C 26 0.81 0.88 0.024 31. BD ( 1) C 1- C 10 85. BD*( 1) C 2- C 3 1.07 1.09 0.030 31. BD ( 1) C 1- C 10 102. BD*( 1) C 9- C 10 0.77 0.89 0.023 31. BD ( 1) C 1- C 10 103. BD*( 1) C 9- H 23 1.59 0.97 0.035 31. BD ( 1) C 1- C 10 105. BD*( 1) C 10- C 11 0.83 0.90 0.024 31. BD ( 1) C 1- C 10 106. BD*( 1) C 10- H 22 0.58 0.95 0.021 31. BD ( 1) C 1- C 10 109. BD*( 1) C 11- H 21 1.35 0.97 0.032 31. BD ( 1) C 1- C 10 116. BD*( 1) C 14- O 15 1.54 0.79 0.031 31. BD ( 1) C 1- C 10 123. BD*( 1) C 26- H 27 1.15 0.99 0.030 31. BD ( 1) C 1- C 10 144. RY ( 3) C 2 0.65 1.75 0.030 31. BD ( 1) C 1- C 10 212. RY ( 1) C 9 0.68 1.77 0.031 31. BD ( 1) C 1- C 10 213. RY ( 2) C 9 0.53 1.40 0.024 31. BD ( 1) C 1- C 10 232. RY ( 1) C 11 1.09 1.70 0.038 32. BD ( 1) C 1- C 14 81. BD*( 1) C 1- C 2 0.86 0.96 0.026 32. BD ( 1) C 1- C 14 82. BD*( 1) C 1- C 10 0.88 0.91 0.025 32. BD ( 1) C 1- C 14 84. BD*( 1) C 1- C 26 0.88 0.89 0.025 32. BD ( 1) C 1- C 14 86. BD*( 1) C 2- C 7 3.63 1.16 0.058 32. BD ( 1) C 1- C 14 87. BD*( 2) C 2- C 7 1.94 0.59 0.030 32. BD ( 1) C 1- C 14 102. BD*( 1) C 9- C 10 1.21 0.89 0.029 32. BD ( 1) C 1- C 14 113. BD*( 1) C 13- C 14 1.01 0.93 0.027 32. BD ( 1) C 1- C 14 114. BD*( 1) C 13- O 17 1.64 1.13 0.038 32. BD ( 1) C 1- C 14 115. BD*( 2) C 13- O 17 5.29 0.54 0.048 32. BD ( 1) C 1- C 14 117. BD*( 1) C 14- H 16 0.56 0.94 0.020 32. BD ( 1) C 1- C 14 120. BD*( 1) C 25- C 26 0.92 0.90 0.026 32. BD ( 1) C 1- C 14 223. RY ( 2) C 10 0.77 1.74 0.033 32. BD ( 1) C 1- C 14 254. RY ( 3) C 13 1.04 1.60 0.036 32. BD ( 1) C 1- C 14 320. RY ( 2) C 26 1.02 1.29 0.032 33. BD ( 1) C 1- C 26 81. BD*( 1) C 1- C 2 1.29 0.94 0.031 33. BD ( 1) C 1- C 26 82. BD*( 1) C 1- C 10 0.74 0.89 0.023 33. BD ( 1) C 1- C 26 83. BD*( 1) C 1- C 14 0.72 0.85 0.022 33. BD ( 1) C 1- C 26 86. BD*( 1) C 2- C 7 0.74 1.14 0.026 33. BD ( 1) C 1- C 26 87. BD*( 2) C 2- C 7 3.31 0.57 0.039 33. BD ( 1) C 1- C 26 105. BD*( 1) C 10- C 11 1.74 0.88 0.035 33. BD ( 1) C 1- C 26 117. BD*( 1) C 14- H 16 1.14 0.92 0.029 33. BD ( 1) C 1- C 26 118. BD*( 1) N 24- C 25 0.56 0.87 0.020 33. BD ( 1) C 1- C 26 121. BD*( 1) C 25- H 29 0.83 0.97 0.025 33. BD ( 1) C 1- C 26 124. BD*( 1) C 26- H 28 0.56 0.96 0.021 33. BD ( 1) C 1- C 26 143. RY ( 2) C 2 0.66 1.45 0.028 33. BD ( 1) C 1- C 26 222. RY ( 1) C 10 0.65 1.70 0.030 33. BD ( 1) C 1- C 26 262. RY ( 1) C 14 0.96 1.55 0.034 34. BD ( 1) C 2- C 3 81. BD*( 1) C 1- C 2 1.51 1.01 0.035 34. BD ( 1) C 2- C 3 82. BD*( 1) C 1- C 10 1.96 0.97 0.039 34. BD ( 1) C 2- C 3 86. BD*( 1) C 2- C 7 3.98 1.21 0.062 34. BD ( 1) C 2- C 3 88. BD*( 1) C 3- C 4 3.53 1.15 0.057 34. BD ( 1) C 2- C 3 92. BD*( 1) C 4- O 39 4.39 0.96 0.058 34. BD ( 1) C 2- C 3 98. BD*( 1) C 7- C 8 2.21 1.01 0.042 34. BD ( 1) C 2- C 3 113. BD*( 1) C 13- C 14 1.09 0.99 0.029 34. BD ( 1) C 2- C 3 132. RY ( 1) C 1 0.99 1.77 0.037 34. BD ( 1) C 2- C 3 163. RY ( 2) C 4 1.36 1.89 0.045 34. BD ( 1) C 2- C 3 192. RY ( 1) C 7 1.07 1.88 0.040 34. BD ( 1) C 2- C 3 193. RY ( 2) C 7 0.57 1.70 0.028 34. BD ( 1) C 2- C 3 263. RY ( 2) C 14 0.51 1.98 0.028 35. BD ( 1) C 2- C 7 81. BD*( 1) C 1- C 2 3.03 1.01 0.049 35. BD ( 1) C 2- C 7 85. BD*( 1) C 2- C 3 3.81 1.15 0.059 35. BD ( 1) C 2- C 7 90. BD*( 1) C 3- O 15 1.60 0.90 0.034 35. BD ( 1) C 2- C 7 96. BD*( 1) C 6- C 7 2.67 1.16 0.050 35. BD ( 1) C 2- C 7 97. BD*( 1) C 6- H 37 1.98 1.06 0.041 35. BD ( 1) C 2- C 7 98. BD*( 1) C 7- C 8 1.61 1.01 0.036 35. BD ( 1) C 2- C 7 101. BD*( 1) C 8- H 36 0.56 1.03 0.022 35. BD ( 1) C 2- C 7 132. RY ( 1) C 1 0.72 1.77 0.032 35. BD ( 1) C 2- C 7 182. RY ( 1) C 6 0.86 1.89 0.036 36. BD ( 2) C 2- C 7 82. BD*( 1) C 1- C 10 0.60 0.63 0.017 36. BD ( 2) C 2- C 7 83. BD*( 1) C 1- C 14 0.83 0.59 0.020 36. BD ( 2) C 2- C 7 84. BD*( 1) C 1- C 26 3.85 0.60 0.043 36. BD ( 2) C 2- C 7 89. BD*( 2) C 3- C 4 19.47 0.27 0.065 36. BD ( 2) C 2- C 7 94. BD*( 2) C 5- C 6 19.59 0.29 0.067 36. BD ( 2) C 2- C 7 100. BD*( 1) C 8- H 35 2.92 0.68 0.040 36. BD ( 2) C 2- C 7 101. BD*( 1) C 8- H 36 2.29 0.69 0.036 36. BD ( 2) C 2- C 7 154. RY ( 3) C 3 0.88 1.42 0.032 36. BD ( 2) C 2- C 7 184. RY ( 3) C 6 1.13 1.86 0.041 37. BD ( 1) C 3- C 4 81. BD*( 1) C 1- C 2 1.61 1.05 0.037 37. BD ( 1) C 3- C 4 85. BD*( 1) C 2- C 3 2.97 1.19 0.053 37. BD ( 1) C 3- C 4 91. BD*( 1) C 4- C 5 1.96 1.17 0.043 37. BD ( 1) C 3- C 4 95. BD*( 1) C 5- H 38 1.33 1.10 0.034 37. BD ( 1) C 3- C 4 116. BD*( 1) C 14- O 15 1.05 0.88 0.027 37. BD ( 1) C 3- C 4 143. RY ( 2) C 2 0.56 1.56 0.026 37. BD ( 1) C 3- C 4 144. RY ( 3) C 2 1.13 1.85 0.041 37. BD ( 1) C 3- C 4 172. RY ( 1) C 5 1.32 1.85 0.044 38. BD ( 2) C 3- C 4 87. BD*( 2) C 2- C 7 19.98 0.32 0.071 38. BD ( 2) C 3- C 4 94. BD*( 2) C 5- C 6 17.61 0.30 0.065 38. BD ( 2) C 3- C 4 174. RY ( 3) C 5 0.81 2.04 0.036 38. BD ( 2) C 3- C 4 175. RY ( 4) C 5 0.58 1.06 0.022 38. BD ( 2) C 3- C 4 272. RY ( 1) O 15 0.60 1.42 0.026 39. BD ( 1) C 3- O 15 86. BD*( 1) C 2- C 7 2.06 1.36 0.047 39. BD ( 1) C 3- O 15 91. BD*( 1) C 4- C 5 0.89 1.28 0.030 39. BD ( 1) C 3- O 15 113. BD*( 1) C 13- C 14 4.02 1.14 0.060 39. BD ( 1) C 3- O 15 262. RY ( 1) C 14 1.35 1.78 0.044 40. BD ( 1) C 4- C 5 88. BD*( 1) C 3- C 4 2.55 1.15 0.048 40. BD ( 1) C 4- C 5 90. BD*( 1) C 3- O 15 5.87 0.90 0.065 40. BD ( 1) C 4- C 5 93. BD*( 1) C 5- C 6 1.48 1.18 0.037 40. BD ( 1) C 4- C 5 95. BD*( 1) C 5- H 38 0.79 1.06 0.026 40. BD ( 1) C 4- C 5 97. BD*( 1) C 6- H 37 1.65 1.06 0.037 40. BD ( 1) C 4- C 5 128. BD*( 1) O 39- C 40 2.27 0.87 0.040 40. BD ( 1) C 4- C 5 152. RY ( 1) C 3 0.66 1.61 0.029 40. BD ( 1) C 4- C 5 182. RY ( 1) C 6 0.94 1.89 0.038 40. BD ( 1) C 4- C 5 183. RY ( 2) C 6 1.00 1.34 0.033 41. BD ( 1) C 4- O 39 85. BD*( 1) C 2- C 3 0.92 1.35 0.031 41. BD ( 1) C 4- O 39 93. BD*( 1) C 5- C 6 1.11 1.38 0.035 41. BD ( 1) C 4- O 39 129. BD*( 1) C 40- H 41 0.64 1.24 0.025 41. BD ( 1) C 4- O 39 172. RY ( 1) C 5 0.66 2.01 0.032 41. BD ( 1) C 4- O 39 361. RY ( 2) C 40 0.97 1.58 0.035 42. BD ( 1) C 5- C 6 91. BD*( 1) C 4- C 5 1.43 1.13 0.036 42. BD ( 1) C 5- C 6 92. BD*( 1) C 4- O 39 2.57 0.96 0.044 42. BD ( 1) C 5- C 6 95. BD*( 1) C 5- H 38 1.39 1.06 0.034 42. BD ( 1) C 5- C 6 96. BD*( 1) C 6- C 7 2.17 1.16 0.045 42. BD ( 1) C 5- C 6 97. BD*( 1) C 6- H 37 1.03 1.05 0.029 42. BD ( 1) C 5- C 6 98. BD*( 1) C 7- C 8 3.53 1.00 0.053 42. BD ( 1) C 5- C 6 162. RY ( 1) C 4 1.68 1.55 0.046 42. BD ( 1) C 5- C 6 192. RY ( 1) C 7 1.01 1.88 0.039 42. BD ( 1) C 5- C 6 193. RY ( 2) C 7 1.15 1.69 0.039 43. BD ( 2) C 5- C 6 87. BD*( 2) C 2- C 7 17.62 0.30 0.065 43. BD ( 2) C 5- C 6 89. BD*( 2) C 3- C 4 19.96 0.27 0.066 43. BD ( 2) C 5- C 6 167. RY ( 6) C 4 1.02 1.86 0.039 44. BD ( 1) C 5- H 38 88. BD*( 1) C 3- C 4 3.65 1.04 0.055 44. BD ( 1) C 5- H 38 92. BD*( 1) C 4- O 39 1.41 0.86 0.031 44. BD ( 1) C 5- H 38 93. BD*( 1) C 5- C 6 0.68 1.07 0.024 44. BD ( 1) C 5- H 38 96. BD*( 1) C 6- C 7 3.37 1.06 0.053 44. BD ( 1) C 5- H 38 182. RY ( 1) C 6 0.75 1.78 0.033 45. BD ( 1) C 6- C 7 81. BD*( 1) C 1- C 2 3.97 1.00 0.056 45. BD ( 1) C 6- C 7 86. BD*( 1) C 2- C 7 2.85 1.20 0.052 45. BD ( 1) C 6- C 7 93. BD*( 1) C 5- C 6 1.84 1.16 0.041 45. BD ( 1) C 6- C 7 95. BD*( 1) C 5- H 38 1.71 1.05 0.038 45. BD ( 1) C 6- C 7 97. BD*( 1) C 6- H 37 1.03 1.04 0.029 45. BD ( 1) C 6- C 7 98. BD*( 1) C 7- C 8 1.73 0.99 0.037 45. BD ( 1) C 6- C 7 99. BD*( 1) C 8- C 9 0.75 0.93 0.024 45. BD ( 1) C 6- C 7 142. RY ( 1) C 2 1.31 1.81 0.043 45. BD ( 1) C 6- C 7 173. RY ( 2) C 5 1.41 1.40 0.040 46. BD ( 1) C 6- H 37 86. BD*( 1) C 2- C 7 3.11 1.11 0.052 46. BD ( 1) C 6- H 37 91. BD*( 1) C 4- C 5 3.55 1.03 0.054 46. BD ( 1) C 6- H 37 93. BD*( 1) C 5- C 6 0.58 1.07 0.022 46. BD ( 1) C 6- H 37 172. RY ( 1) C 5 0.64 1.70 0.030 46. BD ( 1) C 6- H 37 192. RY ( 1) C 7 0.92 1.78 0.036 47. BD ( 1) C 7- C 8 85. BD*( 1) C 2- C 3 3.25 1.09 0.053 47. BD ( 1) C 7- C 8 86. BD*( 1) C 2- C 7 1.91 1.15 0.042 47. BD ( 1) C 7- C 8 93. BD*( 1) C 5- C 6 1.35 1.11 0.035 47. BD ( 1) C 7- C 8 96. BD*( 1) C 6- C 7 1.66 1.10 0.038 47. BD ( 1) C 7- C 8 101. BD*( 1) C 8- H 36 0.60 0.97 0.022 47. BD ( 1) C 7- C 8 103. BD*( 1) C 9- H 23 1.09 0.97 0.029 47. BD ( 1) C 7- C 8 142. RY ( 1) C 2 0.59 1.77 0.029 47. BD ( 1) C 7- C 8 182. RY ( 1) C 6 0.72 1.83 0.032 47. BD ( 1) C 7- C 8 212. RY ( 1) C 9 0.56 1.77 0.028 48. BD ( 1) C 8- C 9 96. BD*( 1) C 6- C 7 2.87 1.09 0.050 48. BD ( 1) C 8- C 9 98. BD*( 1) C 7- C 8 0.72 0.93 0.023 48. BD ( 1) C 8- C 9 106. BD*( 1) C 10- H 22 1.15 0.94 0.029 48. BD ( 1) C 8- C 9 118. BD*( 1) N 24- C 25 1.48 0.88 0.032 48. BD ( 1) C 8- C 9 193. RY ( 2) C 7 1.14 1.63 0.038 48. BD ( 1) C 8- C 9 222. RY ( 1) C 10 0.66 1.70 0.030 48. BD ( 1) C 8- C 9 299. RY ( 1) N 24 1.25 1.50 0.039 49. BD ( 1) C 8- H 35 86. BD*( 1) C 2- C 7 0.66 1.09 0.024 49. BD ( 1) C 8- H 35 87. BD*( 2) C 2- C 7 5.04 0.53 0.046 49. BD ( 1) C 8- H 35 104. BD*( 1) C 9- N 24 3.11 0.80 0.044 49. BD ( 1) C 8- H 35 194. RY ( 3) C 7 0.62 1.35 0.026 50. BD ( 1) C 8- H 36 86. BD*( 1) C 2- C 7 1.95 1.09 0.041 50. BD ( 1) C 8- H 36 87. BD*( 2) C 2- C 7 2.11 0.53 0.030 50. BD ( 1) C 8- H 36 102. BD*( 1) C 9- C 10 3.21 0.83 0.046 50. BD ( 1) C 8- H 36 104. BD*( 1) C 9- N 24 0.58 0.80 0.019 50. BD ( 1) C 8- H 36 194. RY ( 3) C 7 0.84 1.35 0.030 51. BD ( 1) C 9- C 10 82. BD*( 1) C 1- C 10 0.92 0.90 0.026 51. BD ( 1) C 9- C 10 83. BD*( 1) C 1- C 14 2.43 0.87 0.041 51. BD ( 1) C 9- C 10 101. BD*( 1) C 8- H 36 1.16 0.97 0.030 51. BD ( 1) C 9- C 10 103. BD*( 1) C 9- H 23 0.52 0.96 0.020 51. BD ( 1) C 9- C 10 105. BD*( 1) C 10- C 11 0.82 0.89 0.024 51. BD ( 1) C 9- C 10 106. BD*( 1) C 10- H 22 0.63 0.95 0.022 51. BD ( 1) C 9- C 10 107. BD*( 1) C 11- C 12 0.92 0.85 0.025 51. BD ( 1) C 9- C 10 119. BD*( 1) N 24- C 31 1.35 0.89 0.031 51. BD ( 1) C 9- C 10 133. RY ( 2) C 1 0.85 1.69 0.034 51. BD ( 1) C 9- C 10 202. RY ( 1) C 8 0.60 1.53 0.027 51. BD ( 1) C 9- C 10 204. RY ( 3) C 8 0.58 1.31 0.025 51. BD ( 1) C 9- C 10 233. RY ( 2) C 11 0.68 1.43 0.028 52. BD ( 1) C 9- H 23 82. BD*( 1) C 1- C 10 2.28 0.86 0.040 52. BD ( 1) C 9- H 23 98. BD*( 1) C 7- C 8 2.63 0.90 0.043 52. BD ( 1) C 9- H 23 118. BD*( 1) N 24- C 25 0.83 0.84 0.024 53. BD ( 1) C 9- N 24 100. BD*( 1) C 8- H 35 1.19 1.03 0.031 53. BD ( 1) C 9- N 24 105. BD*( 1) C 10- C 11 2.51 0.97 0.044 53. BD ( 1) C 9- N 24 121. BD*( 1) C 25- H 29 0.87 1.05 0.027 53. BD ( 1) C 9- N 24 126. BD*( 1) C 31- H 33 1.26 1.04 0.032 53. BD ( 1) C 9- N 24 202. RY ( 1) C 8 0.69 1.60 0.030 53. BD ( 1) C 9- N 24 309. RY ( 1) C 25 0.91 1.79 0.036 53. BD ( 1) C 9- N 24 333. RY ( 1) C 31 0.74 1.54 0.030 54. BD ( 1) C 10- C 11 82. BD*( 1) C 1- C 10 0.98 0.91 0.027 54. BD ( 1) C 10- C 11 84. BD*( 1) C 1- C 26 1.46 0.89 0.032 54. BD ( 1) C 10- C 11 102. BD*( 1) C 9- C 10 0.96 0.89 0.026 54. BD ( 1) C 10- C 11 104. BD*( 1) C 9- N 24 1.12 0.86 0.028 54. BD ( 1) C 10- C 11 109. BD*( 1) C 11- H 21 0.66 0.97 0.023 54. BD ( 1) C 10- C 11 111. BD*( 1) C 12- H 18 1.09 0.96 0.029 54. BD ( 1) C 10- C 11 134. RY ( 3) C 1 0.62 1.72 0.029 54. BD ( 1) C 10- C 11 243. RY ( 2) C 12 1.13 1.61 0.038 55. BD ( 1) C 10- H 22 81. BD*( 1) C 1- C 2 2.70 0.89 0.044 55. BD ( 1) C 10- H 22 84. BD*( 1) C 1- C 26 0.51 0.82 0.018 55. BD ( 1) C 10- H 22 99. BD*( 1) C 8- C 9 3.52 0.83 0.048 55. BD ( 1) C 10- H 22 104. BD*( 1) C 9- N 24 0.80 0.80 0.022 55. BD ( 1) C 10- H 22 108. BD*( 1) C 11- H 20 3.31 0.90 0.049 55. BD ( 1) C 10- H 22 121. BD*( 1) C 25- H 29 0.67 0.93 0.022 55. BD ( 1) C 10- H 22 134. RY ( 3) C 1 0.58 1.66 0.028 56. BD ( 1) C 11- C 12 102. BD*( 1) C 9- C 10 3.86 0.88 0.052 56. BD ( 1) C 11- C 12 105. BD*( 1) C 10- C 11 0.53 0.89 0.019 56. BD ( 1) C 11- C 12 114. BD*( 1) C 13- O 17 1.95 1.12 0.042 56. BD ( 1) C 11- C 12 222. RY ( 1) C 10 0.78 1.71 0.033 57. BD ( 1) C 11- H 20 106. BD*( 1) C 10- H 22 1.82 0.91 0.036 57. BD ( 1) C 11- H 20 112. BD*( 1) C 12- H 19 1.82 0.92 0.037 57. BD ( 1) C 11- H 20 117. BD*( 1) C 14- H 16 0.56 0.89 0.020 57. BD ( 1) C 11- H 20 222. RY ( 1) C 10 0.66 1.67 0.030 58. BD ( 1) C 11- H 21 82. BD*( 1) C 1- C 10 2.87 0.86 0.044 58. BD ( 1) C 11- H 21 110. BD*( 1) C 12- C 13 3.17 0.81 0.045 59. BD ( 1) C 12- C 13 109. BD*( 1) C 11- H 21 0.85 0.99 0.026 59. BD ( 1) C 12- C 13 116. BD*( 1) C 14- O 15 6.45 0.81 0.064 59. BD ( 1) C 12- C 13 262. RY ( 1) C 14 1.26 1.59 0.040 59. BD ( 1) C 12- C 13 283. RY ( 1) O 17 1.35 1.69 0.043 60. BD ( 1) C 12- H 18 105. BD*( 1) C 10- C 11 2.28 0.86 0.039 60. BD ( 1) C 12- H 18 115. BD*( 2) C 13- O 17 5.60 0.50 0.047 61. BD ( 1) C 12- H 19 108. BD*( 1) C 11- H 20 2.08 0.92 0.039 61. BD ( 1) C 12- H 19 113. BD*( 1) C 13- C 14 1.67 0.89 0.034 61. BD ( 1) C 12- H 19 115. BD*( 2) C 13- O 17 2.58 0.50 0.032 62. BD ( 1) C 13- C 14 81. BD*( 1) C 1- C 2 0.83 1.02 0.026 62. BD ( 1) C 13- C 14 83. BD*( 1) C 1- C 14 0.71 0.93 0.023 62. BD ( 1) C 13- C 14 90. BD*( 1) C 3- O 15 0.92 0.90 0.026 62. BD ( 1) C 13- C 14 112. BD*( 1) C 12- H 19 0.54 1.03 0.021 62. BD ( 1) C 13- C 14 114. BD*( 1) C 13- O 17 0.63 1.19 0.024 62. BD ( 1) C 13- C 14 242. RY ( 1) C 12 1.17 1.35 0.036 62. BD ( 1) C 13- C 14 283. RY ( 1) O 17 0.96 1.74 0.037 63. BD ( 1) C 13- O 17 113. BD*( 1) C 13- C 14 0.55 1.33 0.024 64. BD ( 2) C 13- O 17 83. BD*( 1) C 1- C 14 1.45 0.73 0.029 64. BD ( 2) C 13- O 17 111. BD*( 1) C 12- H 18 0.98 0.82 0.025 64. BD ( 2) C 13- O 17 117. BD*( 1) C 14- H 16 1.08 0.80 0.026 65. BD ( 1) C 14- O 15 82. BD*( 1) C 1- C 10 1.53 1.09 0.036 65. BD ( 1) C 14- O 15 88. BD*( 1) C 3- C 4 3.71 1.28 0.061 65. BD ( 1) C 14- O 15 89. BD*( 2) C 3- C 4 1.37 0.74 0.029 65. BD ( 1) C 14- O 15 110. BD*( 1) C 12- C 13 0.57 1.04 0.022 65. BD ( 1) C 14- O 15 153. RY ( 2) C 3 0.87 1.98 0.037 66. BD ( 1) C 14- H 16 84. BD*( 1) C 1- C 26 3.94 0.85 0.052 66. BD ( 1) C 14- H 16 87. BD*( 2) C 2- C 7 0.82 0.55 0.019 66. BD ( 1) C 14- H 16 89. BD*( 2) C 3- C 4 0.69 0.52 0.017 66. BD ( 1) C 14- H 16 114. BD*( 1) C 13- O 17 3.73 1.09 0.057 66. BD ( 1) C 14- H 16 115. BD*( 2) C 13- O 17 4.61 0.51 0.043 66. BD ( 1) C 14- H 16 132. RY ( 1) C 1 0.72 1.67 0.031 66. BD ( 1) C 14- H 16 255. RY ( 4) C 13 0.51 2.04 0.029 66. BD ( 1) C 14- H 16 272. RY ( 1) O 15 0.73 1.65 0.031 67. BD ( 1) N 24- C 25 99. BD*( 1) C 8- C 9 0.53 0.97 0.020 67. BD ( 1) N 24- C 25 124. BD*( 1) C 26- H 28 0.67 1.07 0.024 67. BD ( 1) N 24- C 25 125. BD*( 1) C 31- H 32 1.27 1.06 0.033 67. BD ( 1) N 24- C 25 213. RY ( 2) C 9 1.12 1.49 0.037 67. BD ( 1) N 24- C 25 319. RY ( 1) C 26 0.54 1.69 0.027 67. BD ( 1) N 24- C 25 333. RY ( 1) C 31 0.95 1.56 0.034 68. BD ( 1) N 24- C 31 102. BD*( 1) C 9- C 10 1.05 0.98 0.029 68. BD ( 1) N 24- C 31 120. BD*( 1) C 25- C 26 1.89 0.98 0.038 68. BD ( 1) N 24- C 31 212. RY ( 1) C 9 1.59 1.86 0.049 68. BD ( 1) N 24- C 31 310. RY ( 2) C 25 1.19 1.77 0.041 69. BD ( 1) C 25- C 26 83. BD*( 1) C 1- C 14 2.39 0.86 0.040 69. BD ( 1) C 25- C 26 84. BD*( 1) C 1- C 26 0.56 0.87 0.020 69. BD ( 1) C 25- C 26 119. BD*( 1) N 24- C 31 1.91 0.89 0.037 69. BD ( 1) C 25- C 26 121. BD*( 1) C 25- H 29 0.54 0.97 0.020 69. BD ( 1) C 25- C 26 132. RY ( 1) C 1 0.65 1.70 0.030 70. BD ( 1) C 25- H 29 84. BD*( 1) C 1- C 26 2.06 0.83 0.037 70. BD ( 1) C 25- H 29 104. BD*( 1) C 9- N 24 4.02 0.81 0.051 71. BD ( 1) C 25- H 30 106. BD*( 1) C 10- H 22 0.69 0.90 0.022 71. BD ( 1) C 25- H 30 123. BD*( 1) C 26- H 27 1.45 0.94 0.033 71. BD ( 1) C 25- H 30 299. RY ( 1) N 24 0.57 1.46 0.026 71. BD ( 1) C 25- H 30 319. RY ( 1) C 26 0.86 1.55 0.033 72. BD ( 1) C 26- H 27 82. BD*( 1) C 1- C 10 1.98 0.85 0.037 72. BD ( 1) C 26- H 27 122. BD*( 1) C 25- H 30 1.52 0.89 0.033 72. BD ( 1) C 26- H 27 309. RY ( 1) C 25 0.58 1.66 0.028 73. BD ( 1) C 26- H 28 81. BD*( 1) C 1- C 2 2.29 0.89 0.040 73. BD ( 1) C 26- H 28 118. BD*( 1) N 24- C 25 2.63 0.83 0.042 74. BD ( 1) C 31- H 32 118. BD*( 1) N 24- C 25 2.88 0.85 0.044 75. BD ( 1) C 31- H 33 104. BD*( 1) C 9- N 24 2.99 0.81 0.044 76. BD ( 1) C 31- H 34 299. RY ( 1) N 24 0.65 1.46 0.027 77. BD ( 1) O 39- C 40 91. BD*( 1) C 4- C 5 2.80 1.26 0.053 77. BD ( 1) O 39- C 40 162. RY ( 1) C 4 1.37 1.68 0.043 77. BD ( 1) O 39- C 40 163. RY ( 2) C 4 1.04 2.02 0.041 78. BD ( 1) C 40- H 41 92. BD*( 1) C 4- O 39 2.85 0.87 0.044 79. BD ( 1) C 40- H 42 350. RY ( 1) O 39 0.59 1.61 0.028 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C18H21NO3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.20799 2. CR ( 1) C 2 2.00000 -10.18195 3. CR ( 1) C 3 2.00000 -10.23571 4. CR ( 1) C 4 2.00000 -10.24556 5. CR ( 1) C 5 2.00000 -10.18222 6. CR ( 1) C 6 2.00000 -10.18352 7. CR ( 1) C 7 2.00000 -10.18790 8. CR ( 1) C 8 2.00000 -10.19044 9. CR ( 1) C 9 2.00000 -10.22636 10. CR ( 1) C 10 2.00000 -10.20240 11. CR ( 1) C 11 2.00000 -10.20654 12. CR ( 1) C 12 2.00000 -10.20677 13. CR ( 1) C 13 2.00000 -10.28644 14. CR ( 1) C 14 2.00000 -10.25096 15. CR ( 1) O 15 2.00000 -19.17862 16. CR ( 1) O 17 2.00000 -19.14631 17. CR ( 1) N 24 2.00000 -14.32510 18. CR ( 1) C 25 2.00000 -10.21328 19. CR ( 1) C 26 2.00000 -10.18847 20. CR ( 1) C 31 2.00000 -10.20615 21. CR ( 1) O 39 2.00000 -19.17021 22. CR ( 1) C 40 2.00000 -10.22824 23. LP ( 1) O 15 1.97172 -0.50720 85(v),152(v),83(v),263(v) 262(v) 24. LP ( 2) O 15 1.88264 -0.30519 89(v),117(v),83(v),155(v) 88(v),264(v),85(v),82(r) 25. LP ( 1) O 17 1.97715 -0.54375 252(v),113(v),110(v),286(g) 26. LP ( 2) O 17 1.86993 -0.25853 110(v),113(v),253(v),256(v) 255(v),107(r) 27. LP ( 1) N 24 1.87647 -0.23901 127(v),122(v),99(v),103(v) 126(v),334(v),121(v),125(v) 120(v),100(r),312(v),214(v) 215(v),310(v) 28. LP ( 1) O 39 1.96322 -0.46781 88(v),129(v),360(v),163(v) 162(v),131(v),130(v),91(v) 165(v) 29. LP ( 2) O 39 1.85082 -0.29743 89(v),130(v),131(v),164(v) 362(v) 30. BD ( 1) C 1- C 2 1.95144 -0.51636 88(v),113(v),86(g),96(v) 192(v),319(v),85(g),90(v) 124(v),82(g),83(g),106(v) 84(g),222(v),116(v),263(v) 152(v) 31. BD ( 1) C 1- C 10 1.96274 -0.51928 103(v),81(g),116(v),109(v) 123(v),232(v),85(v),105(g) 84(g),83(g),102(g),212(v) 144(v),106(g),213(v) 32. BD ( 1) C 1- C 14 1.94446 -0.52305 115(v),86(v),87(v),114(v) 102(v),254(v),320(v),113(g) 120(v),84(g),82(g),81(g) 223(v),117(g) 33. BD ( 1) C 1- C 26 1.96420 -0.50414 87(v),105(v),81(g),117(v) 262(v),121(v),82(g),86(v) 83(g),143(v),222(v),118(v) 124(g) 34. BD ( 1) C 2- C 3 1.96693 -0.58100 92(v),86(g),88(g),98(v) 82(v),81(g),163(v),113(r) 192(v),132(v),193(v),263(r) 35. BD ( 1) C 2- C 7 1.96703 -0.58000 85(g),81(g),96(g),97(v) 98(g),90(v),182(v),132(v) 101(v) 36. BD ( 2) C 2- C 7 1.69435 -0.23827 94(v),89(v),84(v),100(v) 101(v),184(v),154(v),83(v) 82(v) 37. BD ( 1) C 3- C 4 1.97940 -0.61659 85(g),91(g),81(v),95(v) 172(v),144(v),116(v),143(v) 38. BD ( 2) C 3- C 4 1.67157 -0.25709 87(v),94(v),174(v),272(v) 175(v) 39. BD ( 1) C 3- O 15 1.98477 -0.72784 113(v),86(v),262(v),91(v) 40. BD ( 1) C 4- C 5 1.96940 -0.58008 90(v),88(g),128(v),97(v) 93(g),183(v),182(v),95(g) 152(v) 41. BD ( 1) C 4- O 39 1.99143 -0.78036 93(v),361(v),85(v),172(v) 129(v) 42. BD ( 1) C 5- C 6 1.97732 -0.57376 98(v),92(v),96(g),162(v) 91(g),95(g),193(v),97(g) 192(v) 43. BD ( 2) C 5- C 6 1.73396 -0.23722 89(v),87(v),167(v) 44. BD ( 1) C 5- H 38 1.97813 -0.47139 88(v),96(v),92(v),182(v) 93(g) 45. BD ( 1) C 6- C 7 1.97517 -0.56618 81(v),86(g),93(g),98(g) 95(v),173(v),142(v),97(g) 99(v) 46. BD ( 1) C 6- H 37 1.98229 -0.47408 91(v),86(v),192(v),172(v) 93(g) 47. BD ( 1) C 7- C 8 1.97728 -0.51921 85(v),86(g),96(g),93(v) 103(v),182(v),101(g),142(v) 212(v) 48. BD ( 1) C 8- C 9 1.98015 -0.50777 96(v),118(v),299(v),106(v) 193(v),98(g),222(v) 49. BD ( 1) C 8- H 35 1.97050 -0.46148 87(v),104(v),86(v),194(v) 50. BD ( 1) C 8- H 36 1.97604 -0.46135 102(v),87(v),86(v),194(v) 104(v) 51. BD ( 1) C 9- C 10 1.97387 -0.51568 83(v),119(v),101(v),107(v) 82(g),133(v),105(g),233(v) 106(g),202(v),204(v),103(g) 52. BD ( 1) C 9- H 23 1.98138 -0.47305 98(v),82(v),118(v) 53. BD ( 1) C 9- N 24 1.97770 -0.59097 105(v),126(v),100(v),309(v) 121(v),333(v),202(v) 54. BD ( 1) C 10- C 11 1.98046 -0.52257 84(v),243(v),104(v),111(v) 82(g),102(g),109(g),134(v) 55. BD ( 1) C 10- H 22 1.96635 -0.46144 99(v),108(v),81(v),104(v) 121(r),134(v),84(v) 56. BD ( 1) C 11- C 12 1.97995 -0.51630 102(v),114(v),222(v),105(g) 57. BD ( 1) C 11- H 20 1.98386 -0.47927 106(v),112(v),222(v),117(r) 58. BD ( 1) C 11- H 21 1.98200 -0.47627 110(v),82(v) 59. BD ( 1) C 12- C 13 1.97517 -0.53944 116(v),283(v),262(v),109(v) 60. BD ( 1) C 12- H 18 1.96569 -0.48176 115(v),105(v) 61. BD ( 1) C 12- H 19 1.97414 -0.47963 115(v),108(v),113(v) 62. BD ( 1) C 13- C 14 1.98444 -0.58441 242(v),283(v),90(v),81(v) 83(g),114(g),112(v) 63. BD ( 1) C 13- O 17 1.99708 -0.91985 113(g) 64. BD ( 2) C 13- O 17 1.98871 -0.38136 83(v),117(v),111(v) 65. BD ( 1) C 14- O 15 1.98328 -0.70619 88(v),82(v),89(v),153(v) 110(v) 66. BD ( 1) C 14- H 16 1.95122 -0.48620 115(v),84(v),114(v),87(r) 272(v),132(v),89(r),255(v) 67. BD ( 1) N 24- C 25 1.98610 -0.60880 125(v),213(v),333(v),124(v) 319(v),99(v) 68. BD ( 1) N 24- C 31 1.98681 -0.61161 120(v),212(v),310(v),102(v) 69. BD ( 1) C 25- C 26 1.98268 -0.50912 83(v),119(v),132(v),84(g) 121(g) 70. BD ( 1) C 25- H 29 1.98071 -0.46907 104(v),84(v) 71. BD ( 1) C 25- H 30 1.98959 -0.46764 123(v),319(v),106(r),299(v) 72. BD ( 1) C 26- H 27 1.98519 -0.46052 82(v),122(v),309(v) 73. BD ( 1) C 26- H 28 1.98034 -0.46216 118(v),81(v) 74. BD ( 1) C 31- H 32 1.99015 -0.47730 118(v) 75. BD ( 1) C 31- H 33 1.99008 -0.47510 104(v) 76. BD ( 1) C 31- H 34 1.99585 -0.47226 299(v) 77. BD ( 1) O 39- C 40 1.99149 -0.70998 91(v),162(v),163(v) 78. BD ( 1) C 40- H 41 1.99137 -0.48767 92(v) 79. BD ( 1) C 40- H 42 1.99616 -0.48689 350(v) 80. BD ( 1) C 40- H 43 1.99635 -0.48832 ------ non-Lewis ---------------------------------- 81. BD*( 1) C 1- C 2 0.03591 0.43196 82. BD*( 1) C 1- C 10 0.03201 0.38697 83. BD*( 1) C 1- C 14 0.03710 0.35004 84. BD*( 1) C 1- C 26 0.03166 0.36258 85. BD*( 1) C 2- C 3 0.03061 0.57365 86. BD*( 1) C 2- C 7 0.02967 0.63284 87. BD*( 2) C 2- C 7 0.35453 0.06368 88. BD*( 1) C 3- C 4 0.03799 0.57159 89. BD*( 2) C 3- C 4 0.41686 0.03624 90. BD*( 1) C 3- O 15 0.02647 0.31694 91. BD*( 1) C 4- C 5 0.02093 0.55452 92. BD*( 1) C 4- O 39 0.02647 0.38372 93. BD*( 1) C 5- C 6 0.01076 0.59523 94. BD*( 2) C 5- C 6 0.33221 0.04675 95. BD*( 1) C 5- H 38 0.01078 0.48343 96. BD*( 1) C 6- C 7 0.02119 0.58362 97. BD*( 1) C 6- H 37 0.01251 0.47836 98. BD*( 1) C 7- C 8 0.02291 0.42720 99. BD*( 1) C 8- C 9 0.02554 0.36384 100. BD*( 1) C 8- H 35 0.01543 0.44364 101. BD*( 1) C 8- H 36 0.01239 0.45221 102. BD*( 1) C 9- C 10 0.02849 0.36701 103. BD*( 1) C 9- H 23 0.02551 0.44791 104. BD*( 1) C 9- N 24 0.03122 0.33628 105. BD*( 1) C 10- C 11 0.02012 0.37785 106. BD*( 1) C 10- H 22 0.02010 0.43239 107. BD*( 1) C 11- C 12 0.01094 0.33726 108. BD*( 1) C 11- H 20 0.01462 0.44241 109. BD*( 1) C 11- H 21 0.01130 0.44842 110. BD*( 1) C 12- C 13 0.07413 0.33643 111. BD*( 1) C 12- H 18 0.00757 0.43918 112. BD*( 1) C 12- H 19 0.00950 0.44281 113. BD*( 1) C 13- C 14 0.07841 0.40982 114. BD*( 1) C 13- O 17 0.01408 0.60763 115. BD*( 2) C 13- O 17 0.09361 0.02052 116. BD*( 1) C 14- O 15 0.03310 0.26669 117. BD*( 1) C 14- H 16 0.02936 0.41479 118. BD*( 1) N 24- C 25 0.02066 0.36945 119. BD*( 1) N 24- C 31 0.00885 0.37786 120. BD*( 1) C 25- C 26 0.01250 0.37214 121. BD*( 1) C 25- H 29 0.01317 0.46389 122. BD*( 1) C 25- H 30 0.03634 0.43023 123. BD*( 1) C 26- H 27 0.01052 0.47277 124. BD*( 1) C 26- H 28 0.00997 0.45643 125. BD*( 1) C 31- H 32 0.00859 0.45286 126. BD*( 1) C 31- H 33 0.00953 0.45295 127. BD*( 1) C 31- H 34 0.03104 0.42558 128. BD*( 1) O 39- C 40 0.00680 0.29486 129. BD*( 1) C 40- H 41 0.00840 0.46300 130. BD*( 1) C 40- H 42 0.01782 0.46096 131. BD*( 1) C 40- H 43 0.01724 0.44751 132. RY ( 1) C 1 0.00428 1.18836 133. RY ( 2) C 1 0.00282 1.17714 134. RY ( 3) C 1 0.00226 1.19897 135. RY ( 4) C 1 0.00093 2.02780 136. RY ( 5) C 1 0.00063 2.22688 137. RY ( 6) C 1 0.00042 2.05834 138. RY ( 7) C 1 0.00028 2.24550 139. RY ( 8) C 1 0.00021 2.10494 140. RY ( 9) C 1 0.00016 2.28797 141. RY (10) C 1 0.00002 4.28258 142. RY ( 1) C 2 0.00405 1.24637 143. RY ( 2) C 2 0.00365 0.94519 144. RY ( 3) C 2 0.00246 1.23060 145. RY ( 4) C 2 0.00167 1.43551 146. RY ( 5) C 2 0.00082 2.02927 147. RY ( 6) C 2 0.00025 2.29683 148. RY ( 7) C 2 0.00013 2.07424 149. RY ( 8) C 2 0.00010 2.44621 150. RY ( 9) C 2 0.00004 3.90416 151. RY (10) C 2 0.00003 2.68425 152. RY ( 1) C 3 0.00596 1.02727 153. RY ( 2) C 3 0.00394 1.27790 154. RY ( 3) C 3 0.00187 1.17770 155. RY ( 4) C 3 0.00158 2.06430 156. RY ( 5) C 3 0.00073 1.54565 157. RY ( 6) C 3 0.00054 1.75473 158. RY ( 7) C 3 0.00037 2.35311 159. RY ( 8) C 3 0.00027 2.04178 160. RY ( 9) C 3 0.00010 4.02731 161. RY (10) C 3 0.00002 2.45124 162. RY ( 1) C 4 0.00599 0.97205 163. RY ( 2) C 4 0.00384 1.31025 164. RY ( 3) C 4 0.00207 2.03169 165. RY ( 4) C 4 0.00146 1.96478 166. RY ( 5) C 4 0.00106 1.12728 167. RY ( 6) C 4 0.00056 1.62719 168. RY ( 7) C 4 0.00024 1.84945 169. RY ( 8) C 4 0.00014 3.03948 170. RY ( 9) C 4 0.00010 3.01403 171. RY (10) C 4 0.00001 2.38126 172. RY ( 1) C 5 0.00480 1.22973 173. RY ( 2) C 5 0.00253 0.83695 174. RY ( 3) C 5 0.00069 1.78245 175. RY ( 4) C 5 0.00062 0.80336 176. RY ( 5) C 5 0.00030 1.13089 177. RY ( 6) C 5 0.00010 2.35097 178. RY ( 7) C 5 0.00004 4.12536 179. RY ( 8) C 5 0.00003 1.80345 180. RY ( 9) C 5 0.00002 2.22401 181. RY (10) C 5 0.00000 2.41995 182. RY ( 1) C 6 0.00422 1.30944 183. RY ( 2) C 6 0.00242 0.75988 184. RY ( 3) C 6 0.00079 1.61693 185. RY ( 4) C 6 0.00048 1.06530 186. RY ( 5) C 6 0.00017 1.26789 187. RY ( 6) C 6 0.00007 2.41780 188. RY ( 7) C 6 0.00004 3.84290 189. RY ( 8) C 6 0.00001 2.15879 190. RY ( 9) C 6 0.00001 1.97200 191. RY (10) C 6 0.00000 2.31790 192. RY ( 1) C 7 0.00504 1.30238 193. RY ( 2) C 7 0.00381 1.11938 194. RY ( 3) C 7 0.00215 0.89029 195. RY ( 4) C 7 0.00069 1.85441 196. RY ( 5) C 7 0.00031 1.38259 197. RY ( 6) C 7 0.00018 1.91365 198. RY ( 7) C 7 0.00014 2.29910 199. RY ( 8) C 7 0.00007 4.15991 200. RY ( 9) C 7 0.00003 2.40956 201. RY (10) C 7 0.00001 2.36915 202. RY ( 1) C 8 0.00342 1.01111 203. RY ( 2) C 8 0.00218 0.88333 204. RY ( 3) C 8 0.00124 0.79183 205. RY ( 4) C 8 0.00057 1.72829 206. RY ( 5) C 8 0.00039 1.99156 207. RY ( 6) C 8 0.00010 2.02501 208. RY ( 7) C 8 0.00003 2.11746 209. RY ( 8) C 8 0.00002 2.38434 210. RY ( 9) C 8 0.00001 2.80408 211. RY (10) C 8 0.00001 3.09025 212. RY ( 1) C 9 0.00518 1.25105 213. RY ( 2) C 9 0.00240 0.88099 214. RY ( 3) C 9 0.00219 1.32905 215. RY ( 4) C 9 0.00114 1.59406 216. RY ( 5) C 9 0.00052 2.14066 217. RY ( 6) C 9 0.00029 1.94518 218. RY ( 7) C 9 0.00020 2.05975 219. RY ( 8) C 9 0.00013 2.12338 220. RY ( 9) C 9 0.00010 2.28832 221. RY (10) C 9 0.00001 4.05261 222. RY ( 1) C 10 0.00538 1.19342 223. RY ( 2) C 10 0.00225 1.21331 224. RY ( 3) C 10 0.00166 0.98709 225. RY ( 4) C 10 0.00061 1.97184 226. RY ( 5) C 10 0.00034 2.02239 227. RY ( 6) C 10 0.00028 2.02166 228. RY ( 7) C 10 0.00015 2.13972 229. RY ( 8) C 10 0.00009 2.09776 230. RY ( 9) C 10 0.00004 2.38196 231. RY (10) C 10 0.00001 3.88152 232. RY ( 1) C 11 0.00341 1.18002 233. RY ( 2) C 11 0.00152 0.91175 234. RY ( 3) C 11 0.00099 0.74417 235. RY ( 4) C 11 0.00043 1.77471 236. RY ( 5) C 11 0.00017 1.86815 237. RY ( 6) C 11 0.00010 2.13707 238. RY ( 7) C 11 0.00005 1.99887 239. RY ( 8) C 11 0.00004 2.16174 240. RY ( 9) C 11 0.00002 1.95711 241. RY (10) C 11 0.00000 3.86535 242. RY ( 1) C 12 0.00307 0.76594 243. RY ( 2) C 12 0.00249 1.08365 244. RY ( 3) C 12 0.00092 0.95192 245. RY ( 4) C 12 0.00052 1.65495 246. RY ( 5) C 12 0.00017 1.89405 247. RY ( 6) C 12 0.00012 2.27824 248. RY ( 7) C 12 0.00006 1.93472 249. RY ( 8) C 12 0.00002 2.11844 250. RY ( 9) C 12 0.00002 1.95528 251. RY (10) C 12 0.00001 3.73847 252. RY ( 1) C 13 0.01690 0.74936 253. RY ( 2) C 13 0.00609 1.61001 254. RY ( 3) C 13 0.00367 1.07753 255. RY ( 4) C 13 0.00167 1.55841 256. RY ( 5) C 13 0.00133 1.74691 257. RY ( 6) C 13 0.00032 1.92364 258. RY ( 7) C 13 0.00025 2.22075 259. RY ( 8) C 13 0.00012 2.35869 260. RY ( 9) C 13 0.00010 3.38428 261. RY (10) C 13 0.00001 2.24282 262. RY ( 1) C 14 0.00493 1.04813 263. RY ( 2) C 14 0.00324 1.40230 264. RY ( 3) C 14 0.00165 1.88518 265. RY ( 4) C 14 0.00133 1.00990 266. RY ( 5) C 14 0.00084 1.81237 267. RY ( 6) C 14 0.00063 2.06409 268. RY ( 7) C 14 0.00036 1.92834 269. RY ( 8) C 14 0.00018 2.20834 270. RY ( 9) C 14 0.00007 2.17569 271. RY (10) C 14 0.00005 4.24645 272. RY ( 1) O 15 0.00240 1.16610 273. RY ( 2) O 15 0.00154 1.14976 274. RY ( 3) O 15 0.00043 1.68362 275. RY ( 4) O 15 0.00020 2.26255 276. RY ( 5) O 15 0.00013 2.06967 277. RY ( 6) O 15 0.00006 2.19884 278. RY ( 7) O 15 0.00003 2.37921 279. RY ( 8) O 15 0.00002 3.35684 280. RY ( 9) O 15 0.00002 2.53004 281. RY (10) O 15 0.00001 2.47003 282. RY ( 1) H 16 0.00202 0.76954 283. RY ( 1) O 17 0.00296 1.15345 284. RY ( 2) O 17 0.00027 1.94411 285. RY ( 3) O 17 0.00018 1.40209 286. RY ( 4) O 17 0.00005 2.50021 287. RY ( 5) O 17 0.00003 1.86398 288. RY ( 6) O 17 0.00001 2.12913 289. RY ( 7) O 17 0.00001 1.87498 290. RY ( 8) O 17 0.00000 1.96526 291. RY ( 9) O 17 0.00000 2.03381 292. RY (10) O 17 0.00000 2.90845 293. RY ( 1) H 18 0.00082 0.64159 294. RY ( 1) H 19 0.00145 0.65696 295. RY ( 1) H 20 0.00144 0.69983 296. RY ( 1) H 21 0.00141 0.64302 297. RY ( 1) H 22 0.00227 0.78832 298. RY ( 1) H 23 0.00277 0.66231 299. RY ( 1) N 24 0.00655 0.99181 300. RY ( 2) N 24 0.00128 1.54742 301. RY ( 3) N 24 0.00106 1.54804 302. RY ( 4) N 24 0.00048 1.99341 303. RY ( 5) N 24 0.00035 2.06560 304. RY ( 6) N 24 0.00024 1.99083 305. RY ( 7) N 24 0.00008 2.11092 306. RY ( 8) N 24 0.00004 1.88124 307. RY ( 9) N 24 0.00001 3.74411 308. RY (10) N 24 0.00001 2.15256 309. RY ( 1) C 25 0.00323 1.20357 310. RY ( 2) C 25 0.00265 1.16294 311. RY ( 3) C 25 0.00140 0.94402 312. RY ( 4) C 25 0.00090 1.74859 313. RY ( 5) C 25 0.00033 1.77186 314. RY ( 6) C 25 0.00018 2.11581 315. RY ( 7) C 25 0.00008 1.82107 316. RY ( 8) C 25 0.00004 2.13541 317. RY ( 9) C 25 0.00002 1.90535 318. RY (10) C 25 0.00001 3.99627 319. RY ( 1) C 26 0.00514 1.07996 320. RY ( 2) C 26 0.00370 0.77070 321. RY ( 3) C 26 0.00120 0.84294 322. RY ( 4) C 26 0.00044 1.72796 323. RY ( 5) C 26 0.00023 1.97639 324. RY ( 6) C 26 0.00008 2.18081 325. RY ( 7) C 26 0.00006 2.12185 326. RY ( 8) C 26 0.00006 2.02385 327. RY ( 9) C 26 0.00001 2.15199 328. RY (10) C 26 0.00001 4.02192 329. RY ( 1) H 27 0.00136 0.69191 330. RY ( 1) H 28 0.00150 0.70072 331. RY ( 1) H 29 0.00118 0.65279 332. RY ( 1) H 30 0.00360 0.69965 333. RY ( 1) C 31 0.00266 0.95282 334. RY ( 2) C 31 0.00222 1.44802 335. RY ( 3) C 31 0.00077 0.75092 336. RY ( 4) C 31 0.00044 1.61012 337. RY ( 5) C 31 0.00003 1.64697 338. RY ( 6) C 31 0.00002 1.91829 339. RY ( 7) C 31 0.00001 2.04606 340. RY ( 8) C 31 0.00001 1.75108 341. RY ( 9) C 31 0.00000 2.12341 342. RY (10) C 31 0.00000 3.61667 343. RY ( 1) H 32 0.00076 0.68915 344. RY ( 1) H 33 0.00092 0.65903 345. RY ( 1) H 34 0.00352 0.67128 346. RY ( 1) H 35 0.00156 0.68256 347. RY ( 1) H 36 0.00127 0.70651 348. RY ( 1) H 37 0.00089 0.58498 349. RY ( 1) H 38 0.00108 0.60104 350. RY ( 1) O 39 0.00262 1.12151 351. RY ( 2) O 39 0.00222 1.12662 352. RY ( 3) O 39 0.00051 1.90249 353. RY ( 4) O 39 0.00020 2.00714 354. RY ( 5) O 39 0.00015 2.23502 355. RY ( 6) O 39 0.00007 2.53233 356. RY ( 7) O 39 0.00002 2.65977 357. RY ( 8) O 39 0.00001 2.46234 358. RY ( 9) O 39 0.00001 2.07730 359. RY (10) O 39 0.00001 2.53947 360. RY ( 1) C 40 0.00201 1.09680 361. RY ( 2) C 40 0.00170 0.79882 362. RY ( 3) C 40 0.00126 2.02282 363. RY ( 4) C 40 0.00038 1.48110 364. RY ( 5) C 40 0.00022 0.89160 365. RY ( 6) C 40 0.00006 1.80039 366. RY ( 7) C 40 0.00001 3.02459 367. RY ( 8) C 40 0.00000 1.35669 368. RY ( 9) C 40 0.00000 3.20071 369. RY (10) C 40 0.00000 1.91637 370. RY ( 1) H 41 0.00060 0.62018 371. RY ( 1) H 42 0.00151 0.68200 372. RY ( 1) H 43 0.00152 0.66697 ------------------------------- Total Lewis 157.47863 ( 98.4241%) Valence non-Lewis 2.25741 ( 1.4109%) Rydberg non-Lewis 0.26396 ( 0.1650%) ------------------------------- Total unit 1 160.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 15 2 17 2 24 1 39 2 END BOND S 1 2 S 1 10 S 1 14 S 1 26 S 2 3 D 2 7 D 3 4 S 3 15 S 4 5 S 4 39 D 5 6 S 5 38 S 6 7 S 6 37 S 7 8 S 8 9 S 8 35 S 8 36 S 9 10 S 9 23 S 9 24 S 10 11 S 10 22 S 11 12 S 11 20 S 11 21 S 12 13 S 12 18 S 12 19 S 13 14 D 13 17 S 14 15 S 14 16 S 24 25 S 24 31 S 25 26 S 25 29 S 25 30 S 26 27 S 26 28 S 31 32 S 31 33 S 31 34 S 39 40 S 40 41 S 40 42 S 40 43 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 10889211 words of 99570587 available 156 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 104 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.8 above minimum (rhomin=2.52137) NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 31 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.4 above minimum (rhomin=2.52137) Initial loops searched 158 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=2.69830, f(w)=0.93942 converged after 118 iterations low weight, neglected in multi-reference treatment Reference 2: rho*=2.52137, f(w)=0.94361 converged after 123 iterations low weight, neglected in multi-reference treatment Unable to calculate a satisfactory reference; restart with NBO structure Additional candidate reference structure taken from NBO search Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=2.52137, f(w)=0.90561 converged after 114 iterations low weight, neglected in multi-reference treatment NRT was unable to identify any acceptable reference structures. Try specifying reference structures using the $NRTSTR keylist. Maximum scratch memory used by NBO was 11045659 words Maximum scratch memory used by G09NBO was 767031 words Read Unf file /scratch/webmo-13362/114315/Gau-25554.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C18H21O3N hydrocodone NAtoms= 43 NBasis= 372 NBsUse= 372 ICharg= 0 Multip= 1 NE= 160 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Recovered energy= -978.902530428 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C18H21N1O3\BESSELMAN\26-Apr-2 017\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C18H21O3N hydrocodone\\0,1\C\C,1,1.504445422\C,2,1.398942498,1,10 7.0006592\C,3,1.395121291,2,119.5057856,1,-179.9232199,0\C,4,1.4148156 03,3,116.0173525,2,2.67850801,0\C,5,1.394865109,4,123.0440757,3,3.4261 4862,0\C,2,1.377305533,3,124.9696877,4,-8.75550632,0\C,7,1.519061292,2 ,116.7867718,3,-165.5894597,0\C,8,1.552467224,7,111.9054329,2,-18.6495 6655,0\C,9,1.550888989,8,115.2178899,7,50.71419345,0\C,10,1.537750313, 9,126.1428225,8,67.21313628,0\C,11,1.567508776,10,107.0942739,9,175.50 67477,0\C,12,1.566792367,11,116.8787086,10,45.30151037,0\C,1,1.5433312 14,2,93.9387062,3,33.34742612,0\O,3,1.412633524,2,110.6576363,7,162.81 64614,0\H,14,1.100602643,1,105.8825987,2,61.67324652,0\O,13,1.20966749 7,12,123.3444826,11,-164.5793805,0\H,12,1.098220766,11,110.3072558,10, 167.2302198,0\H,12,1.096294247,11,110.1580821,10,-75.92967307,0\H,11,1 .096484968,10,112.5129796,9,-62.26679316,0\H,11,1.096722084,10,111.084 8067,9,56.97162937,0\H,10,1.097678044,9,104.7067018,8,-174.7194079,0\H ,9,1.102279057,8,108.7605385,7,173.5258117,0\N,9,1.494493291,8,106.647 0273,7,-67.63556397,0\C,24,1.465101759,9,117.8229141,8,131.4844831,0\C ,1,1.553122736,2,110.4400339,3,-86.63823798,0\H,26,1.092790244,1,110.1 286797,2,29.55363716,0\H,26,1.097584622,1,110.3031244,2,147.811314,0\H ,25,1.09587938,26,109.1924066,1,147.5908257,0\H,25,1.108586746,26,109. 9541162,1,-97.05550482,0\C,24,1.451327055,9,112.7884757,8,-95.08769434 ,0\H,31,1.095494618,24,110.0954483,9,49.67321162,0\H,31,1.096066478,24 ,109.9141691,9,168.0092511,0\H,31,1.108991311,24,113.4782027,9,-71.178 16288,0\H,8,1.101266322,7,109.592345,2,103.3422,0\H,8,1.097212523,7,11 1.1595338,2,-139.782031,0\H,6,1.087620508,7,120.4824356,2,179.3502167, 0\H,5,1.086029976,6,120.3124602,7,179.6084985,0\O,4,1.362358248,5,116. 4434495,6,-174.6065284,0\C,39,1.4274895,4,118.320033,5,-168.2751293,0\ H,40,1.091995893,39,105.5753805,4,172.0663225,0\H,40,1.093501653,39,11 1.7222621,4,-68.4640687,0\H,40,1.096648181,39,111.0468938,4,53.3537787 9,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-978.9025304\RMSD=8.724e-09 \Dipole=-1.3100078,-0.2881658,-0.1400324\Quadrupole=1.2809994,3.974385 6,-5.255385,1.661521,6.3132165,0.520558\PG=C01 [X(C18H21N1O3)]\\@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 8 minutes 58.4 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 26 05:49:15 2017.