Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610678/Gau-1689.inp" -scrdir="/scratch/webmo-5066/610678/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1690. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------ C20H24 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 H 5 B5 4 A4 1 D3 0 H 5 B6 4 A5 1 D4 0 H 5 B7 4 A6 1 D5 0 C 4 B8 1 A7 2 D6 0 H 9 B9 4 A8 1 D7 0 H 9 B10 4 A9 1 D8 0 H 9 B11 4 A10 1 D9 0 C 3 B12 2 A11 1 D10 0 H 13 B13 3 A12 2 D11 0 H 13 B14 3 A13 2 D12 0 H 13 B15 3 A14 2 D13 0 C 3 B16 2 A15 1 D14 0 H 17 B17 3 A16 2 D15 0 H 17 B18 3 A17 2 D16 0 H 17 B19 3 A18 2 D17 0 C 2 B20 1 A19 4 D18 0 C 21 B21 2 A20 1 D19 0 C 22 B22 21 A21 2 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 C 25 B25 24 A24 23 D23 0 H 26 B26 25 A25 24 D24 0 H 25 B27 24 A26 23 D25 0 H 24 B28 23 A27 22 D26 0 H 23 B29 22 A28 21 D27 0 H 22 B30 21 A29 2 D28 0 H 2 B31 1 A30 4 D29 0 C 1 B32 2 A31 3 D30 0 C 33 B33 1 A32 2 D31 0 C 34 B34 33 A33 1 D32 0 C 35 B35 34 A34 33 D33 0 C 36 B36 35 A35 34 D34 0 C 37 B37 36 A36 35 D35 0 H 38 B38 37 A37 36 D36 0 H 37 B39 36 A38 35 D37 0 H 36 B40 35 A39 34 D38 0 H 35 B41 34 A40 33 D39 0 H 34 B42 33 A41 1 D40 0 H 1 B43 2 A42 3 D41 0 Variables: B1 1.55743 B2 1.55874 B3 1.56159 B4 1.53676 B5 1.11338 B6 1.11365 B7 1.1136 B8 1.5379 B9 1.11297 B10 1.11268 B11 1.11321 B12 1.53854 B13 1.1136 B14 1.11164 B15 1.11276 B16 1.54079 B17 1.11463 B18 1.11343 B19 1.11466 B20 1.51066 B21 1.34385 B22 1.34302 B23 1.34174 B24 1.34061 B25 1.34112 B26 1.10162 B27 1.10471 B28 1.1049 B29 1.10297 B30 1.10169 B31 1.11487 B32 1.51548 B33 1.34631 B34 1.34359 B35 1.34022 B36 1.34164 B37 1.34231 B38 1.10229 B39 1.1043 B40 1.10565 B41 1.10345 B42 1.10111 B43 1.11554 A1 89.82146 A2 89.09406 A3 114.23117 A4 110.77408 A5 111.64817 A6 112.53493 A7 113.24758 A8 113.39352 A9 111.31961 A10 110.2325 A11 113.17816 A12 111.21562 A13 113.54247 A14 111.20806 A15 114.18128 A16 110.18013 A17 111.76988 A18 113.03892 A19 120.38913 A20 123.20808 A21 121.00273 A22 120.50975 A23 119.22258 A24 119.75736 A25 118.18777 A26 120.22167 A27 120.52697 A28 119.96441 A29 121.13139 A30 111.41766 A31 118.73549 A32 122.29736 A33 121.50552 A34 120.26295 A35 119.16746 A36 119.9682 A37 118.25004 A38 119.64152 A39 120.61655 A40 120.02125 A41 120.77779 A42 111.62972 D1 -12.57951 D2 -103.41529 D3 165.91464 D4 -75.66931 D5 44.36822 D6 130.35252 D7 -44.33792 D8 75.06693 D9 -165.89696 D10 131.76462 D11 -168.29152 D12 -46.28654 D13 72.76511 D14 -103.66421 D15 167.96478 D16 -74.37999 D17 46.10256 D18 -132.64465 D19 -13.53123 D20 178.46351 D21 0.60859 D22 1.35785 D23 -1.07423 D24 179.4351 D25 178.94949 D26 -179.72012 D27 -179.47921 D28 -1.50009 D29 96.76633 D30 -134.49675 D31 -18.47975 D32 178.98208 D33 0.96443 D34 1.30651 D35 -1.46236 D36 179.34043 D37 178.62446 D38 -179.815 D39 -179.12042 D40 -1.03192 D41 96.59745 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 1.557434 3 6 0 1.558735 0.000000 1.552576 4 6 0 1.523917 0.340064 0.024690 5 6 0 1.847552 1.808940 -0.290425 6 1 0 2.898938 2.049671 -0.014310 7 1 0 1.749904 2.026925 -1.378163 8 1 0 1.173114 2.518046 0.240988 9 6 0 2.364935 -0.575584 -0.880520 10 1 0 2.094534 -1.651729 -0.793949 11 1 0 2.235759 -0.312526 -1.953909 12 1 0 3.446333 -0.467101 -0.639602 13 6 0 2.167223 1.054950 2.492748 14 1 0 3.259756 1.173167 2.312469 15 1 0 1.694284 2.056801 2.401294 16 1 0 2.046425 0.761252 3.559229 17 6 0 2.190912 -1.365807 1.882652 18 1 0 3.281134 -1.350920 1.651133 19 1 0 2.109457 -1.607430 2.966490 20 1 0 1.719054 -2.210195 1.328731 21 6 0 -0.652837 -1.127783 2.321630 22 6 0 -1.475630 -2.024047 1.750971 23 6 0 -2.008201 -3.028002 2.466608 24 6 0 -1.737735 -3.149972 3.775129 25 6 0 -0.950400 -2.241341 4.368188 26 6 0 -0.428371 -1.239677 3.645160 27 1 0 0.207274 -0.502198 4.160573 28 1 0 -0.731003 -2.316034 5.448312 29 1 0 -2.172045 -3.978469 4.363145 30 1 0 -2.674671 -3.759072 1.978863 31 1 0 -1.734574 -1.959772 0.682079 32 1 0 -0.343818 0.979277 1.964543 33 6 0 -0.931347 0.947853 -0.728592 34 6 0 -1.994412 1.515088 -0.128018 35 6 0 -2.798277 2.369092 -0.783541 36 6 0 -2.566081 2.662457 -2.070483 37 6 0 -1.538676 2.072892 -2.700448 38 6 0 -0.741176 1.223956 -2.033302 39 1 0 0.087800 0.747042 -2.581383 40 1 0 -1.354014 2.291500 -3.767027 41 1 0 -3.222027 3.366748 -2.614693 42 1 0 -3.654582 2.831126 -0.263093 43 1 0 -2.233446 1.291339 0.923292 44 1 0 -0.119143 -1.030122 -0.411195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557434 0.000000 3 C 2.200034 1.558743 0.000000 4 C 1.561594 2.187983 1.565660 0.000000 5 C 2.601933 3.178095 2.598525 1.536761 0.000000 6 H 3.550380 3.882702 2.907306 2.194302 1.113375 7 H 3.011631 3.973451 3.568501 2.205576 1.113655 8 H 2.788338 3.074049 2.865226 2.216631 1.113596 9 C 2.588345 3.444972 2.627016 1.537897 2.510349 10 H 2.783098 3.555879 2.919155 2.227781 3.505819 11 H 2.985640 4.174424 3.584895 2.201692 2.723693 12 H 3.536169 4.113680 2.930334 2.188260 2.803282 13 C 3.467502 2.585457 1.538538 2.648814 2.901162 14 H 4.165314 3.545759 2.201642 2.990171 3.028792 15 H 3.587094 2.795197 2.229153 2.936742 2.707448 16 H 4.175580 2.962186 2.200909 3.597691 3.994625 17 C 3.195294 2.602171 1.540788 2.609004 3.862535 18 H 3.913702 3.549592 2.191199 2.931305 3.976118 19 H 3.979158 3.003178 2.210492 3.576279 4.727332 20 H 3.099296 2.809344 2.227279 2.870962 4.334930 21 C 2.662341 1.510658 2.598921 3.488376 4.658231 22 C 3.056166 2.512312 3.652876 4.191223 5.468329 23 C 4.391563 3.745433 4.767314 5.457352 6.772301 24 C 5.214753 4.226135 5.072355 6.073262 7.346687 25 C 5.000793 3.718495 4.387144 5.625999 6.777608 26 C 3.873951 2.465543 3.140748 4.406224 5.473821 27 H 4.195895 2.659229 2.979983 4.421366 5.276670 28 H 5.965106 4.586645 5.077763 6.446332 7.523128 29 H 6.291504 5.330854 6.135652 7.150668 8.444345 30 H 5.019999 4.632720 5.677506 6.184646 7.523491 31 H 2.704567 2.759656 3.929931 4.042174 5.289667 32 H 2.221852 1.114869 2.179084 2.767681 3.251972 33 C 1.515480 2.644191 3.507516 2.639160 2.942064 34 C 2.507899 3.018926 4.212451 3.712498 3.856606 35 C 3.749251 4.350070 5.482116 4.842681 4.705386 36 C 4.237966 5.180273 6.101586 5.148918 4.835003 37 C 3.735883 4.979353 5.655003 4.450680 4.164664 38 C 2.486308 3.865332 4.432401 3.185474 3.175112 39 H 2.688739 4.206612 4.450993 3.003278 3.077798 40 H 4.612464 5.952664 6.483307 5.144679 4.750753 41 H 5.343507 6.254845 7.180307 6.217005 5.790476 42 H 4.630385 4.968457 6.204080 5.753701 5.596346 43 H 2.740128 2.656684 4.055144 3.978717 4.289004 44 H 1.115539 2.225049 2.780796 2.183358 3.455827 6 7 8 9 10 6 H 0.000000 7 H 1.783505 0.000000 8 H 1.806384 1.787606 0.000000 9 C 2.815572 2.720104 3.499823 0.000000 10 H 3.867204 3.740664 4.393988 1.112968 0.000000 11 H 3.127591 2.457757 3.736164 1.112677 1.777334 12 H 2.650429 3.105400 3.854097 1.113208 1.804031 13 C 2.794676 4.012834 2.863446 3.751888 4.258376 14 H 2.512439 4.077906 3.233234 3.748868 4.357477 15 H 2.699331 3.779984 2.269645 4.260226 4.911514 16 H 3.893197 5.105653 3.854830 4.647574 4.977444 17 C 3.970549 4.726313 4.337659 2.879211 2.693554 18 H 3.805758 4.788646 4.626138 2.801755 2.734397 19 H 4.783601 5.675722 5.032360 3.991172 3.760729 20 H 4.619778 5.028062 4.882366 2.823101 2.226800 21 C 5.307348 5.423450 4.577689 4.434595 4.186812 22 C 6.232836 6.050283 5.470512 4.875729 4.400149 23 C 7.484500 7.379560 6.769992 6.028427 5.418283 24 C 7.930629 8.094461 7.286262 6.718217 6.148779 25 C 7.241303 7.650508 6.647921 6.427684 6.022202 26 C 5.939909 6.375683 5.317294 5.359604 5.122550 27 H 5.584509 6.281223 5.041613 5.483931 5.424984 28 H 7.878839 8.462680 7.355965 7.257280 6.884096 29 H 9.011962 9.187440 8.389694 7.723977 7.086115 30 H 8.293332 8.020240 7.564910 6.611224 5.905480 31 H 6.166849 5.681543 5.357244 4.600398 4.115290 32 H 3.946780 4.081044 2.763970 4.224845 4.525155 33 C 4.049109 2.962337 2.798990 3.634476 3.989743 34 C 4.923778 3.980545 3.342950 4.892962 5.214563 35 C 5.757778 4.599630 4.104119 5.944685 6.332985 36 C 5.871098 4.417118 4.398333 6.017960 6.477891 37 C 5.187321 3.544758 4.025421 5.056159 5.541458 38 C 4.243650 2.698044 3.242155 3.770302 4.224548 39 H 4.023581 2.418352 3.504303 3.134903 3.602222 40 H 5.677057 3.925682 4.743615 5.512049 6.023349 41 H 6.779594 5.295680 5.309658 7.054324 7.534324 42 H 6.604634 5.576611 4.864028 6.944168 7.309592 43 H 5.272147 4.658847 3.684426 5.280553 5.508354 44 H 4.330295 3.711320 3.832070 2.568562 2.330935 11 12 13 14 15 11 H 0.000000 12 H 1.793540 0.000000 13 C 4.652682 3.710038 0.000000 14 H 4.632260 3.382309 1.113599 0.000000 15 H 4.987454 4.322824 1.111638 1.799833 0.000000 16 H 5.619923 4.593341 1.112759 1.787808 1.772925 17 C 3.978771 2.957283 2.496566 2.788110 3.497123 18 H 3.894534 2.460873 2.781605 2.609375 3.833196 19 H 5.089504 4.011420 2.704817 3.079391 3.730737 20 H 3.826729 3.145824 3.495278 3.845600 4.399802 21 C 5.223874 5.099862 3.570203 4.539035 3.956880 22 C 5.516326 5.688994 4.827095 5.741197 5.208128 23 C 6.702684 6.779285 5.839979 6.739803 6.290301 24 C 7.527392 7.318621 5.880015 6.767852 6.385661 25 C 7.337632 6.896170 4.909418 5.797435 5.416368 26 C 6.269511 5.828327 3.651092 4.604363 4.113348 27 H 6.444968 5.790891 3.007948 3.942078 3.443070 28 H 8.222445 7.611268 5.338409 6.159074 5.855598 29 H 8.530711 8.302009 6.903835 7.762028 7.431140 30 H 7.173402 7.426987 6.847104 7.723710 7.286329 31 H 5.042360 5.551280 5.252723 6.116928 5.553884 32 H 4.865926 4.820667 2.567110 3.625519 2.346416 33 C 3.622225 4.601532 4.470978 5.183065 4.233189 34 C 4.956652 5.813132 4.939570 5.803375 4.505258 35 C 5.822572 6.860019 6.092391 6.907624 5.515778 36 C 5.649936 6.927531 6.768407 7.441010 6.205991 37 C 4.527019 5.962296 6.460587 6.997413 6.039873 38 C 3.351003 4.726236 5.382609 5.907263 5.127449 39 H 2.475910 4.065021 5.492323 5.847450 5.396603 40 H 4.791119 6.358774 7.287864 7.713482 6.884431 41 H 6.615219 7.941436 7.776527 8.432213 7.144662 42 H 6.887490 7.838562 6.681533 7.562435 6.025688 43 H 5.551977 6.147734 4.678137 5.667366 4.265851 44 H 2.905249 3.616875 4.243569 4.867215 4.552769 16 17 18 19 20 16 H 0.000000 17 C 2.712226 0.000000 18 H 3.102678 1.114633 0.000000 19 H 2.442533 1.113427 1.780110 0.000000 20 H 3.729852 1.114662 1.811737 1.788294 0.000000 21 C 3.519392 2.887259 3.996934 2.876833 2.789863 22 C 4.840719 3.727486 4.805192 3.808399 3.227839 23 C 5.656170 4.553729 5.608446 4.384406 3.981960 24 C 5.446481 4.711579 5.739076 4.223058 4.337907 25 C 4.318673 4.100279 5.106968 3.424810 4.045399 26 C 3.183664 3.159586 4.212950 2.652622 3.304419 27 H 2.310930 3.141586 4.057861 2.503132 3.636216 28 H 4.555484 4.706851 5.607786 3.837939 4.794261 29 H 6.395836 5.658113 6.632962 5.089570 5.241671 30 H 6.724555 5.423179 6.432590 5.337869 4.703883 31 H 5.475210 4.147724 5.144618 4.485449 3.522559 32 H 2.881634 3.454125 4.320685 3.703175 3.851290 33 C 5.223730 4.681893 5.356533 5.424905 4.607654 34 C 5.521994 5.464365 6.261850 6.013970 5.457992 35 C 6.701935 6.778647 7.531624 7.345836 6.770365 36 C 7.522197 7.381272 8.009216 8.090963 7.325284 37 C 7.331910 6.836614 7.340934 7.679051 6.722494 38 C 6.265877 5.535224 6.031917 6.414107 5.399017 39 H 6.445427 5.367944 5.702018 6.356848 5.166742 40 H 8.220625 7.606660 8.006765 8.516897 7.461619 41 H 8.524230 8.480749 9.096415 9.182416 8.430135 42 H 7.169101 7.509213 8.322135 7.959594 7.538222 43 H 5.054350 5.249356 6.158074 5.606988 5.295978 44 H 4.864460 3.272732 3.989736 4.087627 2.792648 21 22 23 24 25 21 C 0.000000 22 C 1.343849 0.000000 23 C 2.338560 1.343016 0.000000 24 C 2.716415 2.331013 1.341737 0.000000 25 C 2.348819 2.678228 2.313825 1.340606 0.000000 26 C 1.347084 2.302160 2.661383 2.319602 1.341124 27 H 2.124349 3.309739 3.762650 3.307920 2.099508 28 H 3.345772 3.782863 3.320948 2.123323 1.104710 29 H 3.821280 3.335897 2.127695 1.104896 2.123689 30 H 3.336013 2.121307 1.102969 2.115520 3.314437 31 H 2.133188 1.101687 2.097745 3.314144 3.779102 32 H 2.159330 3.216609 4.368127 4.719314 4.064213 33 C 3.699959 3.908539 5.213094 6.142145 6.012361 34 C 3.845174 4.040447 5.231820 6.087957 5.951183 35 C 5.145205 5.241452 6.349513 7.236456 7.156189 36 C 6.108772 6.144585 7.299161 8.285028 8.253129 37 C 6.020823 6.050126 7.275853 8.321721 8.302065 38 C 4.950143 5.040801 6.319311 7.339091 7.282247 39 H 5.301231 5.375178 6.642770 7.676232 7.635759 40 H 7.018183 7.006215 8.220905 9.308114 9.321549 41 H 7.153240 7.153293 8.257471 9.246653 9.239673 42 H 5.600378 5.690079 6.670174 7.466933 7.381821 43 H 3.210269 3.500160 4.592305 5.301316 5.098366 44 H 2.786163 2.739144 3.980178 4.963761 5.000054 26 27 28 29 30 26 C 0.000000 27 H 1.101621 0.000000 28 H 2.121671 2.414258 0.000000 29 H 3.325189 4.217423 2.453136 0.000000 30 H 3.764275 4.865460 4.230518 2.446542 0.000000 31 H 3.317312 4.242077 4.883755 4.220991 2.408924 32 H 2.784848 2.705738 4.810991 5.803012 5.280628 33 C 4.916094 5.225231 6.989081 7.192619 5.703038 34 C 4.927279 5.225789 6.882525 7.097976 5.720005 35 C 6.184906 6.459249 8.065979 8.195857 6.723135 36 C 7.243275 7.518816 9.202455 9.254660 7.592433 37 C 7.243800 7.533461 9.290711 9.322793 7.562952 38 C 6.197763 6.499481 8.276846 8.368222 6.683295 39 H 6.556167 6.857758 8.633011 8.698495 6.980842 40 H 8.262357 8.549223 10.321821 10.299582 8.448006 41 H 8.258900 8.522504 10.174049 10.185524 8.495744 42 H 6.500332 6.752318 8.225614 8.364842 7.029744 43 H 4.131937 4.433269 5.978820 6.293428 5.178374 44 H 4.073519 4.613710 6.030072 5.975072 4.437372 31 32 33 34 35 31 H 0.000000 32 H 3.495272 0.000000 33 C 3.330083 2.756657 0.000000 34 C 3.577488 2.718523 1.346311 0.000000 35 C 4.692394 3.938010 2.346991 1.343589 0.000000 36 C 5.443620 4.904385 2.722663 2.327324 1.340224 37 C 5.267090 4.938200 2.350059 2.671374 2.312760 38 C 4.300727 4.024988 1.347095 2.299014 2.665502 39 H 4.614983 4.572272 2.124104 3.308248 3.767323 40 H 6.165443 5.966014 3.349048 3.775621 3.315585 41 H 6.438403 5.912149 3.828269 3.334552 2.127910 42 H 5.247141 4.399190 3.343563 2.122821 1.103449 43 H 3.297996 2.179973 2.131235 1.101114 2.096154 44 H 2.160814 3.119663 2.161666 3.174101 4.344082 36 37 38 39 40 36 C 0.000000 37 C 1.341642 0.000000 38 C 2.323994 1.342305 0.000000 39 H 3.312540 2.101781 1.102289 0.000000 40 H 2.117776 1.104301 2.126270 2.422795 0.000000 41 H 1.105647 2.124873 3.329294 4.221247 2.444075 42 H 2.116587 3.315520 3.768895 4.870657 4.226270 43 H 3.309577 3.771607 3.312530 4.238772 4.875737 44 H 4.730315 4.109069 2.845878 2.812623 4.880542 41 42 43 44 41 H 0.000000 42 H 2.450309 0.000000 43 H 4.219236 2.407921 0.000000 44 H 5.815132 5.237414 3.411790 0.000000 Stoichiometry C20H24 Framework group C1[X(C20H24)] Deg. of freedom 126 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 -0.624357 0.210124 -0.511355 2 6 0 0.576884 0.173117 0.479226 3 6 0 0.717217 1.720886 0.359235 4 6 0 -0.678600 1.762285 -0.348770 5 6 0 -1.816727 2.262430 0.554643 6 1 0 -1.658174 3.327859 0.836293 7 1 0 -2.801992 2.216748 0.037542 8 1 0 -1.915738 1.662867 1.487820 9 6 0 -0.722434 2.512034 -1.690813 10 1 0 -0.002976 2.115981 -2.441959 11 1 0 -1.727930 2.439964 -2.161807 12 1 0 -0.504973 3.592673 -1.535368 13 6 0 0.834278 2.425753 1.721791 14 1 0 0.721772 3.528590 1.615982 15 1 0 0.089129 2.075202 2.468522 16 1 0 1.830634 2.246216 2.183607 17 6 0 1.890328 2.181422 -0.527187 18 1 0 1.803156 3.271131 -0.744772 19 1 0 2.870914 2.046610 -0.017289 20 1 0 1.951212 1.627595 -1.492609 21 6 0 1.816160 -0.624777 0.148096 22 6 0 1.864364 -1.532698 -0.841493 23 6 0 2.999324 -2.195585 -1.117428 24 6 0 4.110388 -1.972361 -0.399121 25 6 0 4.068395 -1.098736 0.616872 26 6 0 2.928203 -0.446408 0.887137 27 1 0 2.920080 0.258488 1.733675 28 1 0 4.968806 -0.915277 1.230048 29 1 0 5.045506 -2.514188 -0.628843 30 1 0 3.021901 -2.930996 -1.939134 31 1 0 0.975521 -1.756906 -1.452561 32 1 0 0.242425 -0.063711 1.516040 33 6 0 -1.869296 -0.586734 -0.176957 34 6 0 -1.861544 -1.590352 0.720396 35 6 0 -2.979242 -2.273317 1.019631 36 6 0 -4.135133 -1.977975 0.408984 37 6 0 -4.154787 -1.011670 -0.521538 38 6 0 -3.031904 -0.334709 -0.809011 39 1 0 -3.077683 0.445771 -1.586054 40 1 0 -5.098030 -0.777480 -1.045876 41 1 0 -5.059024 -2.534180 0.652944 42 1 0 -2.947932 -3.082011 1.769720 43 1 0 -0.931868 -1.878764 1.235151 44 1 0 -0.303824 -0.018550 -1.555095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5129975 0.2638064 0.2044477 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 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 **** 7 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 **** 8 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 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 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 22 0 S 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 **** 23 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 **** 24 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 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 **** 34 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 **** 35 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 **** 36 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 **** 37 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 **** 38 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 **** 39 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 40 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 **** 44 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 348 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 656 primitive gaussians, 348 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1564.8813042255 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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= 348 RedAO= T EigKep= 2.92D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -776.524586616 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0081 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19150 -10.19046 -10.18560 -10.18447 -10.17685 Alpha occ. eigenvalues -- -10.17601 -10.17528 -10.17517 -10.17328 -10.17326 Alpha occ. eigenvalues -- -10.17321 -10.17263 -10.17259 -10.17247 -10.17128 Alpha occ. eigenvalues -- -10.17120 -10.17049 -10.17009 -10.16989 -10.16976 Alpha occ. eigenvalues -- -0.88481 -0.87458 -0.85481 -0.77116 -0.76745 Alpha occ. eigenvalues -- -0.74959 -0.74883 -0.73748 -0.71107 -0.68911 Alpha occ. eigenvalues -- -0.66043 -0.63701 -0.61135 -0.60332 -0.60032 Alpha occ. eigenvalues -- -0.56989 -0.56829 -0.51869 -0.50980 -0.49047 Alpha occ. eigenvalues -- -0.46961 -0.45728 -0.45520 -0.44903 -0.44642 Alpha occ. eigenvalues -- -0.43609 -0.43032 -0.41531 -0.41277 -0.41249 Alpha occ. eigenvalues -- -0.40856 -0.39740 -0.39627 -0.38624 -0.37589 Alpha occ. eigenvalues -- -0.37330 -0.36949 -0.35906 -0.35335 -0.35273 Alpha occ. eigenvalues -- -0.33815 -0.33540 -0.33255 -0.33214 -0.30819 Alpha occ. eigenvalues -- -0.29878 -0.28594 -0.28116 -0.25206 -0.25082 Alpha occ. eigenvalues -- -0.24416 -0.23471 Alpha virt. eigenvalues -- 0.00798 0.01725 0.01754 0.01858 0.07401 Alpha virt. eigenvalues -- 0.08501 0.09256 0.10035 0.11139 0.11957 Alpha virt. eigenvalues -- 0.12262 0.12779 0.14175 0.14540 0.15007 Alpha virt. eigenvalues -- 0.15865 0.16430 0.16861 0.17298 0.17476 Alpha virt. eigenvalues -- 0.17517 0.18625 0.19075 0.19375 0.20068 Alpha virt. eigenvalues -- 0.20185 0.21157 0.22070 0.23041 0.23509 Alpha virt. eigenvalues -- 0.23695 0.24479 0.25442 0.25683 0.26328 Alpha virt. eigenvalues -- 0.29327 0.29415 0.29507 0.33201 0.33588 Alpha virt. eigenvalues -- 0.33753 0.34311 0.35177 0.36744 0.37308 Alpha virt. eigenvalues -- 0.39437 0.41169 0.42598 0.45287 0.49264 Alpha virt. eigenvalues -- 0.50154 0.50870 0.51576 0.51918 0.53901 Alpha virt. eigenvalues -- 0.54104 0.54656 0.55267 0.56909 0.57222 Alpha virt. eigenvalues -- 0.57576 0.58012 0.58761 0.60339 0.60870 Alpha virt. eigenvalues -- 0.61178 0.61291 0.61634 0.61998 0.62869 Alpha virt. eigenvalues -- 0.62944 0.63284 0.63476 0.63714 0.64024 Alpha virt. eigenvalues -- 0.64273 0.65676 0.66771 0.67601 0.68628 Alpha virt. eigenvalues -- 0.69100 0.70024 0.70269 0.71633 0.72780 Alpha virt. eigenvalues -- 0.73610 0.74953 0.76758 0.77781 0.78962 Alpha virt. eigenvalues -- 0.79293 0.80645 0.82441 0.82797 0.83435 Alpha virt. eigenvalues -- 0.83633 0.83867 0.84883 0.85540 0.85972 Alpha virt. eigenvalues -- 0.86331 0.87018 0.87280 0.88063 0.88716 Alpha virt. eigenvalues -- 0.89025 0.90306 0.90539 0.90708 0.92095 Alpha virt. eigenvalues -- 0.92961 0.94487 0.94957 0.95271 0.96410 Alpha virt. eigenvalues -- 0.97199 0.97763 0.98449 0.98746 0.99324 Alpha virt. eigenvalues -- 0.99763 1.01996 1.02229 1.03043 1.04394 Alpha virt. eigenvalues -- 1.05095 1.05866 1.07624 1.08268 1.10309 Alpha virt. eigenvalues -- 1.11090 1.12322 1.15333 1.15905 1.17164 Alpha virt. eigenvalues -- 1.18214 1.19593 1.20979 1.21995 1.22608 Alpha virt. eigenvalues -- 1.25309 1.26113 1.28715 1.31815 1.34080 Alpha virt. eigenvalues -- 1.36983 1.39675 1.41860 1.42294 1.45418 Alpha virt. eigenvalues -- 1.47400 1.47506 1.51064 1.51658 1.51759 Alpha virt. eigenvalues -- 1.52055 1.52750 1.53295 1.53578 1.54880 Alpha virt. eigenvalues -- 1.55505 1.56996 1.59026 1.60422 1.64173 Alpha virt. eigenvalues -- 1.68496 1.70121 1.71437 1.76964 1.78544 Alpha virt. eigenvalues -- 1.81071 1.81828 1.85038 1.85581 1.87346 Alpha virt. eigenvalues -- 1.87767 1.88243 1.90017 1.90436 1.91258 Alpha virt. eigenvalues -- 1.92365 1.94527 1.95273 1.95944 1.96215 Alpha virt. eigenvalues -- 1.97604 1.99699 2.00605 2.02736 2.03758 Alpha virt. eigenvalues -- 2.06674 2.06859 2.10695 2.11756 2.12972 Alpha virt. eigenvalues -- 2.13917 2.16495 2.17145 2.19050 2.19289 Alpha virt. eigenvalues -- 2.20077 2.20825 2.22820 2.22889 2.23746 Alpha virt. eigenvalues -- 2.24157 2.24630 2.25669 2.26224 2.26798 Alpha virt. eigenvalues -- 2.28378 2.28778 2.30704 2.31632 2.32255 Alpha virt. eigenvalues -- 2.34364 2.36251 2.36762 2.37576 2.38024 Alpha virt. eigenvalues -- 2.38433 2.40666 2.41312 2.42168 2.45581 Alpha virt. eigenvalues -- 2.48918 2.50105 2.54728 2.59298 2.62489 Alpha virt. eigenvalues -- 2.62653 2.64247 2.65296 2.68403 2.72714 Alpha virt. eigenvalues -- 2.73491 2.75583 2.76956 2.77429 2.80502 Alpha virt. eigenvalues -- 2.80622 2.82389 2.83413 2.84198 2.85690 Alpha virt. eigenvalues -- 2.86119 2.86712 2.87570 2.88511 2.96518 Alpha virt. eigenvalues -- 3.00038 3.07967 3.16075 3.20251 3.56998 Alpha virt. eigenvalues -- 3.57759 4.11601 4.13742 4.13861 4.14083 Alpha virt. eigenvalues -- 4.14741 4.19470 4.22220 4.26256 4.26929 Alpha virt. eigenvalues -- 4.34697 4.36238 4.36584 4.45879 4.46498 Alpha virt. eigenvalues -- 4.48684 4.60596 4.62524 4.76769 4.78536 Alpha virt. eigenvalues -- 5.22725 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19150 -10.19046 -10.18560 -10.18447 -10.17685 1 1 C 1S 0.01390 -0.00038 0.99016 -0.07851 -0.01381 2 2S -0.00038 0.00050 0.05189 -0.00526 -0.00061 3 2PX 0.00003 -0.00011 -0.00001 0.00004 0.00011 4 2PY 0.00015 -0.00009 0.00003 0.00001 0.00016 5 2PZ -0.00003 0.00002 0.00032 0.00002 -0.00001 6 3S 0.01363 -0.00836 -0.03573 0.01825 0.00124 7 3PX 0.00040 -0.00061 0.00103 0.00482 -0.00163 8 3PY 0.00464 -0.00168 -0.00142 0.00152 -0.00192 9 3PZ 0.00196 -0.00220 -0.00669 0.00368 -0.00041 10 4XX -0.00037 0.00012 -0.00855 0.00043 -0.00015 11 4YY -0.00054 0.00015 -0.00860 0.00045 -0.00007 12 4ZZ -0.00044 0.00010 -0.00837 0.00028 0.00011 13 4XY 0.00001 0.00008 -0.00009 0.00003 -0.00020 14 4XZ -0.00005 0.00000 -0.00012 -0.00008 0.00002 15 4YZ -0.00002 0.00004 0.00005 -0.00007 0.00007 16 2 C 1S 0.00165 0.01392 0.07795 0.99019 0.00041 17 2S 0.00044 -0.00043 0.00296 0.05216 -0.00017 18 2PX 0.00009 -0.00005 -0.00002 0.00004 0.00004 19 2PY -0.00007 0.00016 0.00003 0.00005 0.00002 20 2PZ -0.00002 0.00006 -0.00005 -0.00033 -0.00001 21 3S -0.00638 0.01450 0.01249 -0.03845 0.00141 22 3PX 0.00033 -0.00023 -0.00459 -0.00070 -0.00081 23 3PY 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0.352519 -0.046033 43 H 0.000059 0.003401 -0.041911 0.350225 -0.052384 0.005935 44 H 0.004679 0.005252 -0.029326 0.001543 -0.000246 0.000040 37 38 39 40 41 42 1 C 0.007808 -0.068085 -0.010850 -0.000238 0.000013 -0.000249 2 C -0.000173 0.004186 0.000087 0.000002 -0.000000 0.000006 3 C 0.000005 -0.000065 0.000015 -0.000000 -0.000000 -0.000000 4 C 0.000136 -0.006484 0.001685 0.000001 0.000000 0.000002 5 C -0.000403 -0.003437 -0.001842 0.000007 0.000000 -0.000001 6 H 0.000007 0.000213 0.000033 -0.000000 -0.000000 0.000000 7 H 0.000428 0.003492 0.001260 -0.000008 -0.000000 -0.000000 8 H -0.000169 0.000247 0.000022 -0.000002 -0.000000 -0.000001 9 C 0.000043 0.000338 0.000236 -0.000000 0.000000 -0.000000 10 H -0.000001 0.000041 -0.000041 0.000000 -0.000000 -0.000000 11 H 0.000018 -0.000838 0.003626 -0.000005 0.000000 -0.000000 12 H -0.000001 -0.000024 0.000029 0.000000 -0.000000 0.000000 13 C -0.000000 0.000019 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 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0.000000 31 H -0.000002 -0.000065 -0.000004 0.000000 -0.000000 -0.000000 32 H -0.000018 0.000168 0.000014 0.000000 -0.000000 0.000017 33 C -0.008808 0.541097 -0.050195 0.003699 0.001172 0.003931 34 C -0.061805 -0.051024 0.007724 0.001361 0.005571 -0.039552 35 C -0.025964 -0.062627 0.000712 0.005516 -0.044963 0.352519 36 C 0.573588 -0.039420 0.005884 -0.045154 0.354590 -0.046033 37 C 4.841299 0.535175 -0.049013 0.352386 -0.045355 0.005473 38 C 0.535175 5.011635 0.351081 -0.039795 0.005620 0.001401 39 H -0.049013 0.351081 0.624815 -0.007392 -0.000247 0.000028 40 H 0.352386 -0.039795 -0.007392 0.616674 -0.007354 -0.000257 41 H -0.045355 0.005620 -0.000247 -0.007354 0.619548 -0.007376 42 H 0.005473 0.001401 0.000028 -0.000257 -0.007376 0.616999 43 H 0.000578 0.008026 -0.000219 0.000027 -0.000241 -0.007489 44 H -0.000127 -0.005670 0.002029 0.000000 -0.000000 0.000004 43 44 1 C -0.015669 0.336773 2 C 0.005406 -0.034429 3 C 0.000130 0.000910 4 C 0.000229 -0.038035 5 C 0.000030 0.005754 6 H 0.000001 -0.000121 7 H -0.000006 0.000042 8 H -0.000063 0.000017 9 C -0.000008 -0.012755 10 H 0.000000 0.005781 11 H 0.000000 0.001040 12 H 0.000000 0.000213 13 C -0.000000 -0.000519 14 H -0.000000 0.000015 15 H 0.000002 -0.000013 16 H -0.000001 0.000012 17 C 0.000005 0.001576 18 H -0.000000 0.000017 19 H -0.000000 0.000016 20 H 0.000001 -0.000056 21 C -0.000381 -0.007574 22 C 0.001379 0.003659 23 C 0.000036 -0.000152 24 C -0.000005 -0.000007 25 C -0.000004 -0.000013 26 C -0.000067 0.000111 27 H -0.000006 0.000013 28 H 0.000000 0.000000 29 H -0.000000 -0.000000 30 H -0.000001 0.000014 31 H 0.000059 0.004679 32 H 0.003401 0.005252 33 C -0.041911 -0.029326 34 C 0.350225 0.001543 35 C -0.052384 -0.000246 36 C 0.005935 0.000040 37 C 0.000578 -0.000127 38 C 0.008026 -0.005670 39 H -0.000219 0.002029 40 H 0.000027 0.000000 41 H -0.000241 -0.000000 42 H -0.007489 0.000004 43 H 0.616170 0.000131 44 H 0.000131 0.623630 Mulliken charges: 1 1 C -0.211479 2 C -0.214226 3 C 0.115969 4 C 0.116044 5 C -0.465595 6 H 0.138027 7 H 0.142332 8 H 0.145913 9 C -0.463995 10 H 0.140869 11 H 0.138486 12 H 0.137973 13 C -0.465780 14 H 0.137387 15 H 0.140586 16 H 0.140568 17 C -0.466417 18 H 0.136660 19 H 0.145259 20 H 0.144412 21 C 0.200454 22 C -0.200502 23 C -0.125368 24 C -0.123823 25 C -0.124675 26 C -0.183219 27 H 0.121017 28 H 0.120635 29 H 0.118920 30 H 0.120037 31 H 0.125152 32 H 0.135846 33 C 0.198010 34 C -0.200530 35 C -0.124067 36 C -0.123846 37 C -0.125108 38 C -0.185044 39 H 0.120522 40 H 0.120534 41 H 0.119022 42 H 0.120581 43 H 0.126685 44 H 0.135770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075708 2 C -0.078380 3 C 0.115969 4 C 0.116044 5 C -0.039322 9 C -0.046667 13 C -0.047239 17 C -0.040086 21 C 0.200454 22 C -0.075349 23 C -0.005331 24 C -0.004902 25 C -0.004040 26 C -0.062201 33 C 0.198010 34 C -0.073845 35 C -0.003486 36 C -0.004824 37 C -0.004574 38 C -0.064522 Electronic spatial extent (au): = 5687.7654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0163 Y= 0.3219 Z= 0.0152 Tot= 0.3227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.3894 YY= -119.9123 ZZ= -118.9008 XY= -0.1643 XZ= 1.8866 YZ= -0.0282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0115 YY= -1.5115 ZZ= -0.5000 XY= -0.1643 XZ= 1.8866 YZ= -0.0282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8143 YYY= 1.4522 ZZZ= -0.3521 XYY= -0.5725 XXY= -17.2419 XXZ= 0.6251 XZZ= 1.8082 YZZ= -4.8163 YYZ= 0.6473 XYZ= 13.7875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4499.3324 YYYY= -2325.5379 ZZZZ= -792.2351 XXXY= -6.2332 XXXZ= 67.2813 YYYX= 6.0278 YYYZ= -0.5887 ZZZX= 2.2004 ZZZY= 2.4500 XXYY= -1154.7152 XXZZ= -924.5012 YYZZ= -517.4862 XXYZ= -2.9782 YYXZ= -44.0175 ZZXY= -3.2486 N-N= 1.564881304226D+03 E-N=-4.927139804939D+03 KE= 7.702958553371D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.191500 15.892193 2 O -10.190460 15.893518 3 O -10.185597 15.889514 4 O -10.184475 15.890766 5 O -10.176846 15.876251 6 O -10.176010 15.876090 7 O -10.175277 15.884032 8 O -10.175169 15.884019 9 O -10.173282 15.870695 10 O -10.173259 15.871000 11 O -10.173207 15.884272 12 O -10.172633 15.884511 13 O -10.172586 15.871082 14 O -10.172468 15.870545 15 O -10.171277 15.882213 16 O -10.171200 15.881846 17 O -10.170494 15.879562 18 O -10.170087 15.879467 19 O -10.169890 15.879621 20 O -10.169755 15.879284 21 O -0.884806 1.441947 22 O -0.874584 1.542369 23 O -0.854810 1.409945 24 O -0.771161 1.536603 25 O -0.767449 1.548291 26 O -0.749590 1.666516 27 O -0.748828 1.667384 28 O -0.737482 1.505968 29 O -0.711073 1.484553 30 O -0.689112 1.253209 31 O -0.660432 1.383045 32 O -0.637011 1.494432 33 O -0.611353 1.450649 34 O -0.603316 1.475037 35 O -0.600318 1.499659 36 O -0.569886 1.361267 37 O -0.568292 1.436204 38 O -0.518690 1.021084 39 O -0.509796 1.108894 40 O -0.490470 1.253337 41 O -0.469606 1.228376 42 O -0.457275 1.347133 43 O -0.455197 1.122381 44 O -0.449032 1.358114 45 O -0.446424 1.122491 46 O -0.436086 1.227004 47 O -0.430321 1.215860 48 O -0.415308 1.148628 49 O -0.412766 1.148168 50 O -0.412486 1.144141 51 O -0.408564 1.063823 52 O -0.397398 1.132715 53 O -0.396271 1.167206 54 O -0.386242 1.026995 55 O -0.375893 1.055872 56 O -0.373301 1.008663 57 O -0.369492 1.008606 58 O -0.359062 1.186312 59 O -0.353354 1.178700 60 O -0.352727 1.153937 61 O -0.338148 1.336923 62 O -0.335399 1.376172 63 O -0.332549 1.385308 64 O -0.332144 1.314828 65 O -0.308189 1.369201 66 O -0.298778 1.426042 67 O -0.285940 1.449661 68 O -0.281160 1.488706 69 O -0.252056 1.149486 70 O -0.250818 1.147493 71 O -0.244158 1.205066 72 O -0.234714 1.293044 73 V 0.007981 1.309291 74 V 0.017250 1.381638 75 V 0.017542 1.364703 76 V 0.018576 1.389449 77 V 0.074009 0.953079 78 V 0.085010 0.968324 79 V 0.092563 0.962287 80 V 0.100353 1.001856 81 V 0.111387 0.918391 82 V 0.119571 1.047465 83 V 0.122623 1.088822 84 V 0.127794 1.204329 85 V 0.141752 1.249327 86 V 0.145398 1.038777 87 V 0.150067 1.124222 88 V 0.158646 1.183700 89 V 0.164305 0.976429 90 V 0.168605 1.433436 91 V 0.172981 1.217807 92 V 0.174755 1.267957 93 V 0.175168 1.130575 94 V 0.186247 1.251869 95 V 0.190751 1.175309 96 V 0.193754 1.229422 97 V 0.200682 1.324893 98 V 0.201853 1.333192 99 V 0.211569 1.518236 100 V 0.220697 1.185560 101 V 0.230413 1.475659 102 V 0.235088 1.183894 103 V 0.236947 1.408511 104 V 0.244792 1.375409 105 V 0.254423 1.436469 106 V 0.256828 1.381709 107 V 0.263279 1.604514 108 V 0.293267 1.709351 109 V 0.294154 1.660078 110 V 0.295066 1.823500 111 V 0.332014 1.506667 112 V 0.335885 1.444458 113 V 0.337531 1.472776 114 V 0.343111 1.610994 115 V 0.351771 1.578383 116 V 0.367444 1.561927 117 V 0.373085 1.599805 118 V 0.394374 1.885481 119 V 0.411690 1.748816 120 V 0.425977 2.252397 121 V 0.452874 1.729535 122 V 0.492643 1.705664 123 V 0.501544 1.723491 124 V 0.508700 1.943867 125 V 0.515757 1.945471 126 V 0.519185 1.868291 127 V 0.539012 1.918362 128 V 0.541044 1.862837 129 V 0.546561 1.980178 130 V 0.552673 2.054520 131 V 0.569085 2.051147 132 V 0.572221 2.192938 133 V 0.575764 2.181069 134 V 0.580116 1.926982 135 V 0.587608 2.019382 136 V 0.603390 2.102842 137 V 0.608701 2.104850 138 V 0.611784 2.472107 139 V 0.612908 2.472557 140 V 0.616342 2.022587 141 V 0.619982 2.059237 142 V 0.628692 2.304907 143 V 0.629442 2.277576 144 V 0.632845 2.277870 145 V 0.634759 2.174809 146 V 0.637144 2.398672 147 V 0.640236 2.435881 148 V 0.642726 2.339915 149 V 0.656758 2.319671 150 V 0.667711 2.280936 151 V 0.676013 2.283290 152 V 0.686282 2.265182 153 V 0.691000 2.255071 154 V 0.700244 2.325868 155 V 0.702693 2.453747 156 V 0.716325 2.106216 157 V 0.727797 2.285969 158 V 0.736097 2.244631 159 V 0.749535 2.369010 160 V 0.767581 2.413086 161 V 0.777812 2.339422 162 V 0.789615 2.441744 163 V 0.792931 2.406887 164 V 0.806454 2.506810 165 V 0.824408 2.545325 166 V 0.827975 2.625292 167 V 0.834345 2.541778 168 V 0.836333 2.526596 169 V 0.838667 2.609987 170 V 0.848827 2.513150 171 V 0.855404 2.526710 172 V 0.859716 2.890976 173 V 0.863309 2.502952 174 V 0.870180 2.858013 175 V 0.872803 2.581994 176 V 0.880630 2.569635 177 V 0.887160 2.693319 178 V 0.890251 2.615225 179 V 0.903063 2.463153 180 V 0.905391 2.510028 181 V 0.907077 2.559783 182 V 0.920949 2.529838 183 V 0.929606 2.517681 184 V 0.944873 2.451673 185 V 0.949570 2.436272 186 V 0.952714 2.530533 187 V 0.964105 2.430310 188 V 0.971992 2.595972 189 V 0.977627 2.612389 190 V 0.984487 2.631105 191 V 0.987462 2.665033 192 V 0.993244 2.569620 193 V 0.997626 2.692938 194 V 1.019963 2.568733 195 V 1.022288 2.566197 196 V 1.030429 2.493270 197 V 1.043940 2.550134 198 V 1.050953 2.478700 199 V 1.058659 2.392969 200 V 1.076235 2.539955 201 V 1.082682 2.749513 202 V 1.103087 2.604710 203 V 1.110903 2.399431 204 V 1.123224 2.401812 205 V 1.153330 2.387462 206 V 1.159049 2.344419 207 V 1.171643 2.332775 208 V 1.182142 2.337610 209 V 1.195929 2.464968 210 V 1.209794 2.459498 211 V 1.219950 2.392127 212 V 1.226076 2.466479 213 V 1.253087 2.493799 214 V 1.261131 2.501512 215 V 1.287152 2.480519 216 V 1.318149 2.504155 217 V 1.340800 2.577610 218 V 1.369828 2.514911 219 V 1.396751 2.507379 220 V 1.418597 2.555785 221 V 1.422937 2.584463 222 V 1.454185 2.570707 223 V 1.473996 2.604544 224 V 1.475060 2.593932 225 V 1.510644 2.723134 226 V 1.516581 2.722962 227 V 1.517592 2.724941 228 V 1.520550 2.731259 229 V 1.527497 2.708532 230 V 1.532949 2.724197 231 V 1.535783 2.724620 232 V 1.548804 2.756273 233 V 1.555047 2.753598 234 V 1.569962 2.773739 235 V 1.590259 2.750090 236 V 1.604222 2.839764 237 V 1.641727 2.892665 238 V 1.684965 2.916338 239 V 1.701213 2.951695 240 V 1.714369 3.109128 241 V 1.769642 3.022580 242 V 1.785436 2.985778 243 V 1.810709 3.135788 244 V 1.818282 3.222651 245 V 1.850383 3.090770 246 V 1.855810 3.188431 247 V 1.873456 3.224997 248 V 1.877674 3.245135 249 V 1.882428 3.162527 250 V 1.900167 3.325564 251 V 1.904358 3.330100 252 V 1.912577 3.374248 253 V 1.923653 3.441399 254 V 1.945265 3.241803 255 V 1.952728 3.361730 256 V 1.959443 3.335374 257 V 1.962150 3.309171 258 V 1.976038 3.492295 259 V 1.996991 3.543418 260 V 2.006051 3.569277 261 V 2.027360 3.426135 262 V 2.037575 3.454027 263 V 2.066744 3.319863 264 V 2.068590 3.364781 265 V 2.106952 3.549819 266 V 2.117557 3.525351 267 V 2.129720 3.569925 268 V 2.139171 3.584949 269 V 2.164945 3.630030 270 V 2.171452 3.639802 271 V 2.190502 3.449706 272 V 2.192889 3.412444 273 V 2.200773 3.488584 274 V 2.208254 3.576314 275 V 2.228200 3.670700 276 V 2.228890 3.699037 277 V 2.237457 3.624386 278 V 2.241573 3.645538 279 V 2.246300 3.661143 280 V 2.256686 3.703588 281 V 2.262237 3.664489 282 V 2.267982 3.665873 283 V 2.283784 3.619129 284 V 2.287782 3.598976 285 V 2.307041 3.678855 286 V 2.316316 3.673679 287 V 2.322548 3.618069 288 V 2.343640 3.697689 289 V 2.362512 3.665542 290 V 2.367623 3.786549 291 V 2.375756 3.678532 292 V 2.380240 3.666368 293 V 2.384331 3.752040 294 V 2.406658 3.762746 295 V 2.413118 3.800063 296 V 2.421683 3.761128 297 V 2.455808 3.833514 298 V 2.489180 3.863060 299 V 2.501051 3.956467 300 V 2.547279 3.918614 301 V 2.592980 4.228489 302 V 2.624888 4.163661 303 V 2.626527 4.155635 304 V 2.642475 4.087443 305 V 2.652960 4.295600 306 V 2.684026 4.243216 307 V 2.727139 4.221792 308 V 2.734914 4.245545 309 V 2.755828 4.293729 310 V 2.769563 4.133846 311 V 2.774295 4.090097 312 V 2.805023 4.433439 313 V 2.806219 4.539620 314 V 2.823885 4.478211 315 V 2.834132 4.475562 316 V 2.841984 4.701225 317 V 2.856895 4.697011 318 V 2.861186 4.717491 319 V 2.867122 4.777079 320 V 2.875696 4.712725 321 V 2.885113 4.561867 322 V 2.965178 4.700584 323 V 3.000381 4.681118 324 V 3.079672 4.793582 325 V 3.160754 5.200481 326 V 3.202505 5.093645 327 V 3.569981 5.500486 328 V 3.577590 5.477452 329 V 4.116014 10.140885 330 V 4.137418 10.251873 331 V 4.138605 10.247554 332 V 4.140833 10.260492 333 V 4.147413 10.267783 334 V 4.194700 10.258456 335 V 4.222204 10.335540 336 V 4.262558 10.221543 337 V 4.269288 10.250609 338 V 4.346972 10.371158 339 V 4.362377 10.225734 340 V 4.365842 10.276213 341 V 4.458792 10.381065 342 V 4.464977 10.421543 343 V 4.486837 10.448715 344 V 4.605959 10.750541 345 V 4.625243 10.720928 346 V 4.767692 10.544988 347 V 4.785364 10.564977 348 V 5.227254 12.223658 Total kinetic energy from orbitals= 7.702958553371D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C20H24 Storage needed: 369512 in NPA, 487411 in NBO ( 104847480 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.03834 2 C 1 S Val( 2S) 0.94979 -0.18218 3 C 1 S Ryd( 3S) 0.00137 1.91862 4 C 1 S Ryd( 4S) 0.00002 4.32000 5 C 1 px Val( 2p) 1.04501 -0.05969 6 C 1 px Ryd( 3p) 0.00391 0.87393 7 C 1 py Val( 2p) 1.04944 -0.06533 8 C 1 py Ryd( 3p) 0.00279 0.79385 9 C 1 pz Val( 2p) 1.18258 -0.07652 10 C 1 pz Ryd( 3p) 0.00536 1.08225 11 C 1 dxy Ryd( 3d) 0.00092 2.23390 12 C 1 dxz Ryd( 3d) 0.00081 2.26650 13 C 1 dyz Ryd( 3d) 0.00052 2.11221 14 C 1 dx2y2 Ryd( 3d) 0.00081 2.31677 15 C 1 dz2 Ryd( 3d) 0.00089 2.23166 16 C 2 S Cor( 1S) 1.99910 -10.03642 17 C 2 S Val( 2S) 0.94853 -0.18056 18 C 2 S Ryd( 3S) 0.00140 1.93301 19 C 2 S Ryd( 4S) 0.00003 4.32449 20 C 2 px Val( 2p) 1.04756 -0.05953 21 C 2 px Ryd( 3p) 0.00376 0.88363 22 C 2 py Val( 2p) 1.04934 -0.06583 23 C 2 py Ryd( 3p) 0.00264 0.79246 24 C 2 pz Val( 2p) 1.18178 -0.07694 25 C 2 pz Ryd( 3p) 0.00574 1.10698 26 C 2 dxy Ryd( 3d) 0.00095 2.24135 27 C 2 dxz Ryd( 3d) 0.00082 2.27072 28 C 2 dyz Ryd( 3d) 0.00052 2.11613 29 C 2 dx2y2 Ryd( 3d) 0.00081 2.31153 30 C 2 dz2 Ryd( 3d) 0.00089 2.23594 31 C 3 S Cor( 1S) 1.99902 -10.04245 32 C 3 S Val( 2S) 0.89761 -0.17710 33 C 3 S Ryd( 3S) 0.00111 1.96155 34 C 3 S Ryd( 4S) 0.00002 4.27366 35 C 3 px Val( 2p) 1.04538 -0.06810 36 C 3 px Ryd( 3p) 0.00331 0.93138 37 C 3 py Val( 2p) 1.02366 -0.06730 38 C 3 py Ryd( 3p) 0.00349 0.84463 39 C 3 pz Val( 2p) 1.05334 -0.06943 40 C 3 pz Ryd( 3p) 0.00360 1.02245 41 C 3 dxy Ryd( 3d) 0.00072 2.06794 42 C 3 dxz Ryd( 3d) 0.00088 2.29051 43 C 3 dyz Ryd( 3d) 0.00075 2.17371 44 C 3 dx2y2 Ryd( 3d) 0.00104 2.32526 45 C 3 dz2 Ryd( 3d) 0.00072 2.22481 46 C 4 S Cor( 1S) 1.99902 -10.04334 47 C 4 S Val( 2S) 0.89846 -0.17733 48 C 4 S Ryd( 3S) 0.00109 1.96031 49 C 4 S Ryd( 4S) 0.00002 4.28397 50 C 4 px Val( 2p) 1.04480 -0.06827 51 C 4 px Ryd( 3p) 0.00328 0.92045 52 C 4 py Val( 2p) 1.02249 -0.06701 53 C 4 py Ryd( 3p) 0.00355 0.85483 54 C 4 pz Val( 2p) 1.05419 -0.07007 55 C 4 pz Ryd( 3p) 0.00362 1.02272 56 C 4 dxy Ryd( 3d) 0.00074 2.06411 57 C 4 dxz Ryd( 3d) 0.00087 2.28600 58 C 4 dyz Ryd( 3d) 0.00079 2.19227 59 C 4 dx2y2 Ryd( 3d) 0.00103 2.32339 60 C 4 dz2 Ryd( 3d) 0.00071 2.20954 61 C 5 S Cor( 1S) 1.99936 -10.03828 62 C 5 S Val( 2S) 1.09251 -0.25052 63 C 5 S Ryd( 3S) 0.00053 1.44963 64 C 5 S Ryd( 4S) 0.00001 4.22752 65 C 5 px Val( 2p) 1.16162 -0.07136 66 C 5 px Ryd( 3p) 0.00204 0.70748 67 C 5 py Val( 2p) 1.22733 -0.07879 68 C 5 py Ryd( 3p) 0.00203 0.78937 69 C 5 pz Val( 2p) 1.19182 -0.07661 70 C 5 pz Ryd( 3p) 0.00225 0.70633 71 C 5 dxy Ryd( 3d) 0.00022 1.99770 72 C 5 dxz Ryd( 3d) 0.00074 2.20081 73 C 5 dyz Ryd( 3d) 0.00075 2.09569 74 C 5 dx2y2 Ryd( 3d) 0.00111 2.19725 75 C 5 dz2 Ryd( 3d) 0.00058 2.05160 76 H 6 S Val( 1S) 0.76368 0.08171 77 H 6 S Ryd( 2S) 0.00094 0.71468 78 H 7 S Val( 1S) 0.75881 0.08645 79 H 7 S Ryd( 2S) 0.00098 0.74322 80 H 8 S Val( 1S) 0.76247 0.08338 81 H 8 S Ryd( 2S) 0.00075 0.74651 82 C 9 S Cor( 1S) 1.99936 -10.04038 83 C 9 S Val( 2S) 1.09413 -0.25261 84 C 9 S Ryd( 3S) 0.00047 1.39902 85 C 9 S Ryd( 4S) 0.00002 4.23698 86 C 9 px Val( 2p) 1.24023 -0.08253 87 C 9 px Ryd( 3p) 0.00235 0.79623 88 C 9 py Val( 2p) 1.20495 -0.07925 89 C 9 py Ryd( 3p) 0.00181 0.69483 90 C 9 pz Val( 2p) 1.12678 -0.06861 91 C 9 pz Ryd( 3p) 0.00177 0.62981 92 C 9 dxy Ryd( 3d) 0.00025 1.98116 93 C 9 dxz Ryd( 3d) 0.00103 2.16041 94 C 9 dyz Ryd( 3d) 0.00049 2.11266 95 C 9 dx2y2 Ryd( 3d) 0.00105 2.18647 96 C 9 dz2 Ryd( 3d) 0.00059 2.10206 97 H 10 S Val( 1S) 0.76680 0.07961 98 H 10 S Ryd( 2S) 0.00076 0.73446 99 H 11 S Val( 1S) 0.76733 0.07975 100 H 11 S Ryd( 2S) 0.00098 0.72470 101 H 12 S Val( 1S) 0.76602 0.07834 102 H 12 S Ryd( 2S) 0.00104 0.69730 103 C 13 S Cor( 1S) 1.99936 -10.04045 104 C 13 S Val( 2S) 1.09356 -0.25238 105 C 13 S Ryd( 3S) 0.00048 1.39191 106 C 13 S Ryd( 4S) 0.00002 4.23959 107 C 13 px Val( 2p) 1.23921 -0.08245 108 C 13 px Ryd( 3p) 0.00231 0.78551 109 C 13 py Val( 2p) 1.21089 -0.07985 110 C 13 py Ryd( 3p) 0.00183 0.71071 111 C 13 pz Val( 2p) 1.12353 -0.06838 112 C 13 pz Ryd( 3p) 0.00174 0.62495 113 C 13 dxy Ryd( 3d) 0.00020 1.97657 114 C 13 dxz Ryd( 3d) 0.00105 2.17321 115 C 13 dyz Ryd( 3d) 0.00043 2.08375 116 C 13 dx2y2 Ryd( 3d) 0.00110 2.18821 117 C 13 dz2 Ryd( 3d) 0.00062 2.12038 118 H 14 S Val( 1S) 0.76591 0.07852 119 H 14 S Ryd( 2S) 0.00103 0.69209 120 H 15 S Val( 1S) 0.76670 0.08111 121 H 15 S Ryd( 2S) 0.00078 0.72964 122 H 16 S Val( 1S) 0.76754 0.07939 123 H 16 S Ryd( 2S) 0.00097 0.73960 124 C 17 S Cor( 1S) 1.99937 -10.03808 125 C 17 S Val( 2S) 1.09404 -0.25122 126 C 17 S Ryd( 3S) 0.00055 1.47372 127 C 17 S Ryd( 4S) 0.00001 4.22602 128 C 17 px Val( 2p) 1.15774 -0.07041 129 C 17 px Ryd( 3p) 0.00207 0.70502 130 C 17 py Val( 2p) 1.22896 -0.07900 131 C 17 py Ryd( 3p) 0.00192 0.80355 132 C 17 pz Val( 2p) 1.19439 -0.07642 133 C 17 pz Ryd( 3p) 0.00232 0.71562 134 C 17 dxy Ryd( 3d) 0.00020 1.98701 135 C 17 dxz Ryd( 3d) 0.00072 2.19472 136 C 17 dyz Ryd( 3d) 0.00064 2.06218 137 C 17 dx2y2 Ryd( 3d) 0.00116 2.21839 138 C 17 dz2 Ryd( 3d) 0.00068 2.08076 139 H 18 S Val( 1S) 0.76424 0.08112 140 H 18 S Ryd( 2S) 0.00093 0.71632 141 H 19 S Val( 1S) 0.75679 0.08873 142 H 19 S Ryd( 2S) 0.00096 0.74861 143 H 20 S Val( 1S) 0.76296 0.08339 144 H 20 S Ryd( 2S) 0.00075 0.75050 145 C 21 S Cor( 1S) 1.99891 -10.00549 146 C 21 S Val( 2S) 0.84553 -0.07779 147 C 21 S Ryd( 3S) 0.00131 1.17422 148 C 21 S Ryd( 4S) 0.00008 4.29959 149 C 21 px Val( 2p) 1.07706 -0.02873 150 C 21 px Ryd( 3p) 0.00494 1.19024 151 C 21 py Val( 2p) 1.04114 -0.05250 152 C 21 py Ryd( 3p) 0.00424 1.00542 153 C 21 pz Val( 2p) 1.06081 -0.04754 154 C 21 pz Ryd( 3p) 0.00472 0.93820 155 C 21 dxy Ryd( 3d) 0.00059 2.31012 156 C 21 dxz Ryd( 3d) 0.00066 2.40253 157 C 21 dyz Ryd( 3d) 0.00046 2.44104 158 C 21 dx2y2 Ryd( 3d) 0.00072 2.32114 159 C 21 dz2 Ryd( 3d) 0.00063 2.14996 160 C 22 S Cor( 1S) 1.99886 -10.00427 161 C 22 S Val( 2S) 0.91776 -0.10862 162 C 22 S Ryd( 3S) 0.00082 1.40071 163 C 22 S Ryd( 4S) 0.00007 3.86089 164 C 22 px Val( 2p) 1.15882 -0.04392 165 C 22 px Ryd( 3p) 0.00432 1.08118 166 C 22 py Val( 2p) 1.05001 -0.05070 167 C 22 py Ryd( 3p) 0.00231 0.75029 168 C 22 pz Val( 2p) 1.08891 -0.05153 169 C 22 pz Ryd( 3p) 0.00337 0.83977 170 C 22 dxy Ryd( 3d) 0.00053 2.25120 171 C 22 dxz Ryd( 3d) 0.00075 2.22559 172 C 22 dyz Ryd( 3d) 0.00042 2.43750 173 C 22 dx2y2 Ryd( 3d) 0.00066 2.23927 174 C 22 dz2 Ryd( 3d) 0.00053 2.11320 175 C 23 S Cor( 1S) 1.99893 -10.01023 176 C 23 S Val( 2S) 0.93027 -0.12221 177 C 23 S Ryd( 3S) 0.00087 1.40759 178 C 23 S Ryd( 4S) 0.00005 3.82334 179 C 23 px Val( 2p) 1.07335 -0.01707 180 C 23 px Ryd( 3p) 0.00507 0.70766 181 C 23 py Val( 2p) 1.09094 -0.06589 182 C 23 py Ryd( 3p) 0.00315 0.87099 183 C 23 pz Val( 2p) 1.11463 -0.06213 184 C 23 pz Ryd( 3p) 0.00382 0.93224 185 C 23 dxy Ryd( 3d) 0.00058 2.26056 186 C 23 dxz Ryd( 3d) 0.00060 2.29500 187 C 23 dyz Ryd( 3d) 0.00069 2.21443 188 C 23 dx2y2 Ryd( 3d) 0.00054 2.29797 189 C 23 dz2 Ryd( 3d) 0.00052 2.02178 190 C 24 S Cor( 1S) 1.99891 -10.00937 191 C 24 S Val( 2S) 0.93293 -0.12352 192 C 24 S Ryd( 3S) 0.00079 1.38944 193 C 24 S Ryd( 4S) 0.00004 3.83058 194 C 24 px Val( 2p) 1.16479 -0.04287 195 C 24 px Ryd( 3p) 0.00526 1.02746 196 C 24 py Val( 2p) 1.06968 -0.06102 197 C 24 py Ryd( 3p) 0.00301 0.77462 198 C 24 pz Val( 2p) 1.05637 -0.04422 199 C 24 pz Ryd( 3p) 0.00348 0.69167 200 C 24 dxy Ryd( 3d) 0.00070 2.13022 201 C 24 dxz Ryd( 3d) 0.00056 2.26606 202 C 24 dyz Ryd( 3d) 0.00043 2.39436 203 C 24 dx2y2 Ryd( 3d) 0.00060 2.17882 204 C 24 dz2 Ryd( 3d) 0.00062 2.11033 205 C 25 S Cor( 1S) 1.99891 -10.01019 206 C 25 S Val( 2S) 0.93008 -0.12206 207 C 25 S Ryd( 3S) 0.00089 1.39613 208 C 25 S Ryd( 4S) 0.00005 3.83058 209 C 25 px Val( 2p) 1.15583 -0.04034 210 C 25 px Ryd( 3p) 0.00540 1.00286 211 C 25 py Val( 2p) 1.03752 -0.05452 212 C 25 py Ryd( 3p) 0.00273 0.67625 213 C 25 pz Val( 2p) 1.08667 -0.05323 214 C 25 pz Ryd( 3p) 0.00391 0.82222 215 C 25 dxy Ryd( 3d) 0.00052 2.21374 216 C 25 dxz Ryd( 3d) 0.00076 2.20635 217 C 25 dyz Ryd( 3d) 0.00043 2.38573 218 C 25 dx2y2 Ryd( 3d) 0.00068 2.21276 219 C 25 dz2 Ryd( 3d) 0.00056 2.07656 220 C 26 S Cor( 1S) 1.99888 -10.00422 221 C 26 S Val( 2S) 0.91708 -0.11004 222 C 26 S Ryd( 3S) 0.00100 1.30322 223 C 26 S Ryd( 4S) 0.00008 4.04174 224 C 26 px Val( 2p) 1.07683 -0.01931 225 C 26 px Ryd( 3p) 0.00366 0.77913 226 C 26 py Val( 2p) 1.09126 -0.06978 227 C 26 py Ryd( 3p) 0.00301 0.93597 228 C 26 pz Val( 2p) 1.12681 -0.06027 229 C 26 pz Ryd( 3p) 0.00371 0.97883 230 C 26 dxy Ryd( 3d) 0.00056 2.28396 231 C 26 dxz Ryd( 3d) 0.00059 2.33731 232 C 26 dyz Ryd( 3d) 0.00069 2.25226 233 C 26 dx2y2 Ryd( 3d) 0.00054 2.30905 234 C 26 dz2 Ryd( 3d) 0.00053 2.06962 235 H 27 S Val( 1S) 0.77140 0.08633 236 H 27 S Ryd( 2S) 0.00113 0.68477 237 H 28 S Val( 1S) 0.76654 0.08437 238 H 28 S Ryd( 2S) 0.00101 0.58266 239 H 29 S Val( 1S) 0.76713 0.08521 240 H 29 S Ryd( 2S) 0.00097 0.58487 241 H 30 S Val( 1S) 0.76685 0.08706 242 H 30 S Ryd( 2S) 0.00102 0.58503 243 H 31 S Val( 1S) 0.76701 0.08863 244 H 31 S Ryd( 2S) 0.00117 0.66105 245 H 32 S Val( 1S) 0.74427 0.08341 246 H 32 S Ryd( 2S) 0.00170 0.75619 247 C 33 S Cor( 1S) 1.99891 -10.00728 248 C 33 S Val( 2S) 0.84673 -0.07945 249 C 33 S Ryd( 3S) 0.00116 1.15459 250 C 33 S Ryd( 4S) 0.00008 4.26917 251 C 33 px Val( 2p) 1.08025 -0.02665 252 C 33 px Ryd( 3p) 0.00496 1.20300 253 C 33 py Val( 2p) 1.05227 -0.04843 254 C 33 py Ryd( 3p) 0.00443 1.02396 255 C 33 pz Val( 2p) 1.04526 -0.05379 256 C 33 pz Ryd( 3p) 0.00433 0.89619 257 C 33 dxy Ryd( 3d) 0.00061 2.32245 258 C 33 dxz Ryd( 3d) 0.00065 2.34300 259 C 33 dyz Ryd( 3d) 0.00045 2.44532 260 C 33 dx2y2 Ryd( 3d) 0.00073 2.37112 261 C 33 dz2 Ryd( 3d) 0.00060 2.12627 262 C 34 S Cor( 1S) 1.99887 -10.00467 263 C 34 S Val( 2S) 0.91868 -0.10991 264 C 34 S Ryd( 3S) 0.00083 1.37817 265 C 34 S Ryd( 4S) 0.00007 3.88098 266 C 34 px Val( 2p) 1.16836 -0.04331 267 C 34 px Ryd( 3p) 0.00451 1.11370 268 C 34 py Val( 2p) 1.05925 -0.04428 269 C 34 py Ryd( 3p) 0.00263 0.77756 270 C 34 pz Val( 2p) 1.06816 -0.05803 271 C 34 pz Ryd( 3p) 0.00282 0.79338 272 C 34 dxy Ryd( 3d) 0.00058 2.27953 273 C 34 dxz Ryd( 3d) 0.00069 2.16580 274 C 34 dyz Ryd( 3d) 0.00042 2.44893 275 C 34 dx2y2 Ryd( 3d) 0.00069 2.27656 276 C 34 dz2 Ryd( 3d) 0.00052 2.08250 277 C 35 S Cor( 1S) 1.99893 -10.00986 278 C 35 S Val( 2S) 0.93031 -0.12185 279 C 35 S Ryd( 3S) 0.00088 1.40720 280 C 35 S Ryd( 4S) 0.00005 3.82320 281 C 35 px Val( 2p) 1.07607 -0.01537 282 C 35 px Ryd( 3p) 0.00522 0.70829 283 C 35 py Val( 2p) 1.11000 -0.06274 284 C 35 py Ryd( 3p) 0.00363 0.92030 285 C 35 pz Val( 2p) 1.09415 -0.06707 286 C 35 pz Ryd( 3p) 0.00319 0.88014 287 C 35 dxy Ryd( 3d) 0.00061 2.28183 288 C 35 dxz Ryd( 3d) 0.00060 2.24602 289 C 35 dyz Ryd( 3d) 0.00068 2.22556 290 C 35 dx2y2 Ryd( 3d) 0.00057 2.32646 291 C 35 dz2 Ryd( 3d) 0.00047 2.01285 292 C 36 S Cor( 1S) 1.99891 -10.00942 293 C 36 S Val( 2S) 0.93310 -0.12370 294 C 36 S Ryd( 3S) 0.00079 1.39182 295 C 36 S Ryd( 4S) 0.00004 3.82827 296 C 36 px Val( 2p) 1.16449 -0.04049 297 C 36 px Ryd( 3p) 0.00539 1.02066 298 C 36 py Val( 2p) 1.07685 -0.05526 299 C 36 py Ryd( 3p) 0.00340 0.78624 300 C 36 pz Val( 2p) 1.04811 -0.05265 301 C 36 pz Ryd( 3p) 0.00298 0.68544 302 C 36 dxy Ryd( 3d) 0.00072 2.17221 303 C 36 dxz Ryd( 3d) 0.00056 2.20190 304 C 36 dyz Ryd( 3d) 0.00042 2.40599 305 C 36 dx2y2 Ryd( 3d) 0.00062 2.22786 306 C 36 dz2 Ryd( 3d) 0.00061 2.07079 307 C 37 S Cor( 1S) 1.99892 -10.01066 308 C 37 S Val( 2S) 0.93060 -0.12282 309 C 37 S Ryd( 3S) 0.00088 1.38966 310 C 37 S Ryd( 4S) 0.00005 3.83695 311 C 37 px Val( 2p) 1.16567 -0.04055 312 C 37 px Ryd( 3p) 0.00554 1.03906 313 C 37 py Val( 2p) 1.04735 -0.04882 314 C 37 py Ryd( 3p) 0.00318 0.69184 315 C 37 pz Val( 2p) 1.06758 -0.05856 316 C 37 pz Ryd( 3p) 0.00328 0.77286 317 C 37 dxy Ryd( 3d) 0.00055 2.23513 318 C 37 dxz Ryd( 3d) 0.00070 2.15172 319 C 37 dyz Ryd( 3d) 0.00042 2.40980 320 C 37 dx2y2 Ryd( 3d) 0.00071 2.24200 321 C 37 dz2 Ryd( 3d) 0.00055 2.05098 322 C 38 S Cor( 1S) 1.99888 -10.00533 323 C 38 S Val( 2S) 0.91780 -0.11089 324 C 38 S Ryd( 3S) 0.00099 1.31050 325 C 38 S Ryd( 4S) 0.00008 4.01377 326 C 38 px Val( 2p) 1.07901 -0.01702 327 C 38 px Ryd( 3p) 0.00375 0.77490 328 C 38 py Val( 2p) 1.10850 -0.06657 329 C 38 py Ryd( 3p) 0.00344 0.98105 330 C 38 pz Val( 2p) 1.10604 -0.06597 331 C 38 pz Ryd( 3p) 0.00315 0.92454 332 C 38 dxy Ryd( 3d) 0.00059 2.30842 333 C 38 dxz Ryd( 3d) 0.00059 2.28614 334 C 38 dyz Ryd( 3d) 0.00069 2.26263 335 C 38 dx2y2 Ryd( 3d) 0.00057 2.33617 336 C 38 dz2 Ryd( 3d) 0.00047 2.04803 337 H 39 S Val( 1S) 0.77121 0.08509 338 H 39 S Ryd( 2S) 0.00113 0.67539 339 H 40 S Val( 1S) 0.76647 0.08493 340 H 40 S Ryd( 2S) 0.00101 0.58317 341 H 41 S Val( 1S) 0.76720 0.08456 342 H 41 S Ryd( 2S) 0.00097 0.58501 343 H 42 S Val( 1S) 0.76653 0.08678 344 H 42 S Ryd( 2S) 0.00102 0.58496 345 H 43 S Val( 1S) 0.76639 0.09020 346 H 43 S Ryd( 2S) 0.00120 0.66814 347 H 44 S Val( 1S) 0.74548 0.08274 348 H 44 S Ryd( 2S) 0.00166 0.76100 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 21 1 low occupancy (<1.9990e) core orbital found on C 22 1 low occupancy (<1.9990e) core orbital found on C 23 1 low occupancy (<1.9990e) core orbital found on C 24 1 low occupancy (<1.9990e) core orbital found on C 25 1 low occupancy (<1.9990e) core orbital found on C 26 1 low occupancy (<1.9990e) core orbital found on C 33 1 low occupancy (<1.9990e) core orbital found on C 34 1 low occupancy (<1.9990e) core orbital found on C 35 1 low occupancy (<1.9990e) core orbital found on C 36 1 low occupancy (<1.9990e) core orbital found on C 37 1 low occupancy (<1.9990e) core orbital found on C 38 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24333 1.99910 4.22682 0.01741 6.24333 C 2 -0.24385 1.99910 4.22720 0.01755 6.24385 C 3 -0.03465 1.99902 4.01998 0.01564 6.03465 C 4 -0.03468 1.99902 4.01995 0.01571 6.03468 C 5 -0.68291 1.99936 4.67328 0.01027 6.68291 H 6 0.23539 0.00000 0.76368 0.00094 0.76461 H 7 0.24021 0.00000 0.75881 0.00098 0.75979 H 8 0.23679 0.00000 0.76247 0.00075 0.76321 C 9 -0.67527 1.99936 4.66609 0.00982 6.67527 H 10 0.23243 0.00000 0.76680 0.00076 0.76757 H 11 0.23169 0.00000 0.76733 0.00098 0.76831 H 12 0.23295 0.00000 0.76602 0.00104 0.76705 C 13 -0.67632 1.99936 4.66718 0.00978 6.67632 H 14 0.23305 0.00000 0.76591 0.00103 0.76695 H 15 0.23252 0.00000 0.76670 0.00078 0.76748 H 16 0.23149 0.00000 0.76754 0.00097 0.76851 C 17 -0.68477 1.99937 4.67512 0.01028 6.68477 H 18 0.23484 0.00000 0.76424 0.00093 0.76516 H 19 0.24224 0.00000 0.75679 0.00096 0.75776 H 20 0.23630 0.00000 0.76296 0.00075 0.76370 C 21 -0.04179 1.99891 4.02453 0.01834 6.04179 C 22 -0.22814 1.99886 4.21551 0.01377 6.22814 C 23 -0.22402 1.99893 4.20920 0.01589 6.22402 C 24 -0.23817 1.99891 4.22376 0.01550 6.23817 C 25 -0.22494 1.99891 4.21010 0.01593 6.22494 C 26 -0.22521 1.99888 4.21198 0.01435 6.22521 H 27 0.22747 0.00000 0.77140 0.00113 0.77253 H 28 0.23245 0.00000 0.76654 0.00101 0.76755 H 29 0.23189 0.00000 0.76713 0.00097 0.76811 H 30 0.23213 0.00000 0.76685 0.00102 0.76787 H 31 0.23182 0.00000 0.76701 0.00117 0.76818 H 32 0.25403 0.00000 0.74427 0.00170 0.74597 C 33 -0.04142 1.99891 4.02451 0.01799 6.04142 C 34 -0.22709 1.99887 4.21445 0.01376 6.22709 C 35 -0.22534 1.99893 4.21052 0.01590 6.22534 C 36 -0.23698 1.99891 4.22254 0.01553 6.23698 C 37 -0.22601 1.99892 4.21121 0.01588 6.22601 C 38 -0.22454 1.99888 4.21134 0.01432 6.22454 H 39 0.22765 0.00000 0.77121 0.00113 0.77235 H 40 0.23252 0.00000 0.76647 0.00101 0.76748 H 41 0.23183 0.00000 0.76720 0.00097 0.76817 H 42 0.23246 0.00000 0.76653 0.00102 0.76754 H 43 0.23241 0.00000 0.76639 0.00120 0.76759 H 44 0.25286 0.00000 0.74548 0.00166 0.74714 ======================================================================= * Total * -0.00000 39.98052 103.70101 0.31848 144.00000 Natural Population -------------------------------------------------------- Core 39.98052 ( 99.9513% of 40) Valence 103.70101 ( 99.7125% of 104) Natural Minimal Basis 143.68152 ( 99.7788% of 144) Natural Rydberg Basis 0.31848 ( 0.2212% of 144) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.28)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.28)3p( 0.01) C 3 [core]2S( 0.90)2p( 3.12)3p( 0.01) C 4 [core]2S( 0.90)2p( 3.12)3p( 0.01) C 5 [core]2S( 1.09)2p( 3.58)3p( 0.01) H 6 1S( 0.76) H 7 1S( 0.76) H 8 1S( 0.76) C 9 [core]2S( 1.09)2p( 3.57)3p( 0.01) H 10 1S( 0.77) H 11 1S( 0.77) H 12 1S( 0.77) C 13 [core]2S( 1.09)2p( 3.57)3p( 0.01) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.77) C 17 [core]2S( 1.09)2p( 3.58)3p( 0.01) H 18 1S( 0.76) H 19 1S( 0.76) H 20 1S( 0.76) C 21 [core]2S( 0.85)2p( 3.18)3p( 0.01) C 22 [core]2S( 0.92)2p( 3.30)3p( 0.01) C 23 [core]2S( 0.93)2p( 3.28)3p( 0.01) C 24 [core]2S( 0.93)2p( 3.29)3p( 0.01) C 25 [core]2S( 0.93)2p( 3.28)3p( 0.01) C 26 [core]2S( 0.92)2p( 3.29)3p( 0.01) H 27 1S( 0.77) H 28 1S( 0.77) H 29 1S( 0.77) H 30 1S( 0.77) H 31 1S( 0.77) H 32 1S( 0.74) C 33 [core]2S( 0.85)2p( 3.18)3p( 0.01) C 34 [core]2S( 0.92)2p( 3.30)3p( 0.01) C 35 [core]2S( 0.93)2p( 3.28)3p( 0.01) C 36 [core]2S( 0.93)2p( 3.29)3p( 0.01) C 37 [core]2S( 0.93)2p( 3.28)3p( 0.01) C 38 [core]2S( 0.92)2p( 3.29)3p( 0.01) H 39 1S( 0.77) H 40 1S( 0.77) H 41 1S( 0.77) H 42 1S( 0.77) H 43 1S( 0.77) H 44 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 136.98580 7.01420 20 46 0 6 6 6 0.44 2(2) 1.90 136.98580 7.01420 20 46 0 6 6 6 0.44 3(1) 1.80 136.98580 7.01420 20 46 0 6 6 6 0.44 4(2) 1.80 136.98580 7.01420 20 46 0 6 6 6 0.44 5(1) 1.70 136.98580 7.01420 20 46 0 6 6 6 0.44 6(2) 1.70 136.98580 7.01420 20 46 0 6 6 6 0.44 7(1) 1.60 140.94883 3.05117 20 52 0 0 0 6 0.43 8(2) 1.60 140.91740 3.08260 20 52 0 0 0 6 0.44 9(3) 1.60 140.29428 3.70572 20 51 0 1 1 6 0.43 10(4) 1.60 140.94883 3.05117 20 52 0 0 0 6 0.43 11(1) 1.50 140.94883 3.05117 20 52 0 0 0 6 0.43 12(2) 1.50 140.91740 3.08260 20 52 0 0 0 6 0.44 13(3) 1.50 140.29428 3.70572 20 51 0 1 1 6 0.43 14(4) 1.50 140.94883 3.05117 20 52 0 0 0 6 0.43 15(1) 1.60 140.94883 3.05117 20 52 0 0 0 6 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 21 1 low occupancy (<1.9990e) core orbital found on C 22 1 low occupancy (<1.9990e) core orbital found on C 23 1 low occupancy (<1.9990e) core orbital found on C 24 1 low occupancy (<1.9990e) core orbital found on C 25 1 low occupancy (<1.9990e) core orbital found on C 26 1 low occupancy (<1.9990e) core orbital found on C 33 1 low occupancy (<1.9990e) core orbital found on C 34 1 low occupancy (<1.9990e) core orbital found on C 35 1 low occupancy (<1.9990e) core orbital found on C 36 1 low occupancy (<1.9990e) core orbital found on C 37 1 low occupancy (<1.9990e) core orbital found on C 38 -------------------------------------------------------- Core 39.98058 ( 99.951% of 40) Valence Lewis 100.96825 ( 97.085% of 104) ================== ============================ Total Lewis 140.94883 ( 97.881% of 144) ----------------------------------------------------- Valence non-Lewis 2.81752 ( 1.957% of 144) Rydberg non-Lewis 0.23365 ( 0.162% of 144) ================== ============================ Total non-Lewis 3.05117 ( 2.119% of 144) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97373) BD ( 1) C 1 - C 2 ( 49.97%) 0.7069* C 1 s( 24.19%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0000 0.4919 -0.0005 0.0003 0.6571 -0.0021 -0.1795 -0.0138 0.5416 -0.0064 -0.0025 0.0185 -0.0019 0.0111 0.0027 ( 50.03%) 0.7073* C 2 s( 24.63%)p 3.06( 75.33%)d 0.00( 0.05%) 0.0000 0.4963 -0.0010 0.0004 -0.6559 0.0022 -0.1402 -0.0142 -0.5506 0.0070 0.0009 0.0185 0.0006 0.0110 0.0030 2. (1.95906) BD ( 1) C 1 - C 4 ( 50.45%) 0.7103* C 1 s( 24.48%)p 3.08( 75.48%)d 0.00( 0.05%) 0.0002 0.4947 0.0053 0.0008 -0.1620 -0.0071 0.8529 -0.0028 0.0300 -0.0135 -0.0028 -0.0002 0.0038 -0.0183 -0.0098 ( 49.55%) 0.7039* C 4 s( 23.12%)p 3.32( 76.82%)d 0.00( 0.06%) 0.0001 0.4807 -0.0094 -0.0002 -0.0993 -0.0144 -0.8575 0.0071 -0.1504 -0.0165 0.0005 0.0001 0.0053 -0.0199 -0.0116 3. (1.97274) BD ( 1) C 1 - C 33 ( 49.52%) 0.7037* C 1 s( 28.43%)p 2.52( 71.53%)d 0.00( 0.04%) 0.0002 0.5329 -0.0179 0.0010 -0.6883 -0.0035 -0.4471 -0.0159 0.2027 -0.0155 0.0163 -0.0082 -0.0029 0.0072 -0.0073 ( 50.48%) 0.7105* C 33 s( 30.72%)p 2.25( 69.25%)d 0.00( 0.02%) -0.0001 0.5542 0.0094 -0.0019 0.6896 -0.0165 0.4292 -0.0203 -0.1793 0.0002 0.0113 -0.0038 -0.0051 0.0059 -0.0068 4. (1.96626) BD ( 1) C 1 - H 44 ( 62.73%) 0.7920* C 1 s( 22.86%)p 3.37( 77.08%)d 0.00( 0.06%) 0.0003 -0.4780 -0.0096 0.0014 -0.2593 0.0107 0.1992 0.0102 0.8146 -0.0068 0.0015 0.0118 -0.0081 -0.0012 -0.0200 ( 37.27%) 0.6105* H 44 s(100.00%) -1.0000 -0.0033 5. (1.95656) BD ( 1) C 2 - C 3 ( 50.42%) 0.7100* C 2 s( 24.07%)p 3.15( 75.88%)d 0.00( 0.05%) 0.0002 0.4906 0.0060 0.0008 0.1952 0.0058 0.8488 -0.0024 -0.0067 0.0129 0.0053 -0.0003 -0.0027 -0.0179 -0.0102 ( 49.58%) 0.7042* C 3 s( 23.03%)p 3.34( 76.92%)d 0.00( 0.06%) 0.0001 0.4798 -0.0093 -0.0001 0.0511 0.0136 -0.8658 0.0047 0.1286 0.0160 0.0020 -0.0002 -0.0043 -0.0200 -0.0116 6. (1.97239) BD ( 1) C 2 - C 21 ( 49.49%) 0.7035* C 2 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.04%) 0.0002 0.5324 -0.0180 0.0011 0.6758 0.0021 -0.4648 -0.0184 -0.2064 0.0138 -0.0161 -0.0083 0.0028 0.0070 -0.0075 ( 50.51%) 0.7107* C 21 s( 30.68%)p 2.26( 69.30%)d 0.00( 0.02%) -0.0001 0.5538 0.0099 -0.0020 -0.6961 0.0147 0.4218 -0.0222 0.1728 -0.0018 -0.0115 -0.0036 0.0050 0.0062 -0.0063 7. (1.96688) BD ( 1) C 2 - H 32 ( 62.80%) 0.7925* C 2 s( 22.89%)p 3.37( 77.05%)d 0.00( 0.06%) -0.0003 0.4783 0.0096 -0.0015 -0.2723 0.0084 -0.2073 -0.0106 0.8082 -0.0083 0.0015 -0.0122 -0.0081 0.0012 0.0198 ( 37.20%) 0.6099* H 32 s(100.00%) 1.0000 0.0034 8. (1.95859) BD ( 1) C 3 - C 4 ( 50.05%) 0.7075* C 3 s( 24.61%)p 3.06( 75.33%)d 0.00( 0.05%) 0.0001 0.4961 -0.0079 -0.0005 -0.7590 0.0118 0.1734 0.0234 -0.3827 0.0058 -0.0011 0.0162 -0.0010 0.0155 -0.0047 ( 49.95%) 0.7067* C 4 s( 24.35%)p 3.11( 75.60%)d 0.00( 0.05%) 0.0002 0.4933 -0.0090 -0.0005 0.7672 -0.0100 0.1195 0.0239 0.3904 -0.0045 -0.0005 0.0163 0.0002 0.0155 -0.0047 9. (1.98243) BD ( 1) C 3 - C 13 ( 50.86%) 0.7132* C 3 s( 26.15%)p 2.82( 73.80%)d 0.00( 0.04%) -0.0000 0.5113 0.0103 0.0007 0.0422 0.0068 0.3985 0.0075 0.7598 -0.0004 0.0023 0.0014 0.0143 -0.0026 0.0142 ( 49.14%) 0.7010* C 13 s( 29.65%)p 2.37( 70.31%)d 0.00( 0.04%) 0.0004 0.5445 -0.0056 0.0027 -0.0783 0.0013 -0.3856 -0.0020 -0.7405 -0.0013 0.0009 0.0026 0.0140 -0.0034 0.0136 10. (1.97980) BD ( 1) C 3 - C 17 ( 51.09%) 0.7148* C 3 s( 26.13%)p 2.83( 73.83%)d 0.00( 0.04%) -0.0001 0.5112 0.0065 0.0004 0.6471 0.0036 0.2458 0.0091 -0.5089 0.0060 0.0079 -0.0159 -0.0048 0.0088 0.0011 ( 48.91%) 0.6993* C 17 s( 28.96%)p 2.45( 71.00%)d 0.00( 0.04%) 0.0004 0.5381 -0.0049 0.0026 -0.6438 -0.0013 -0.2644 0.0009 0.4750 0.0044 0.0082 -0.0157 -0.0062 0.0089 -0.0005 11. (1.98001) BD ( 1) C 4 - C 5 ( 51.13%) 0.7151* C 4 s( 26.31%)p 2.80( 73.65%)d 0.00( 0.04%) -0.0001 0.5129 0.0076 0.0004 -0.6328 -0.0049 0.2710 0.0092 0.5123 -0.0066 -0.0084 -0.0158 0.0055 0.0077 0.0016 ( 48.87%) 0.6990* C 5 s( 29.04%)p 2.44( 70.91%)d 0.00( 0.04%) 0.0004 0.5389 -0.0052 0.0026 0.6249 0.0010 -0.2824 0.0009 -0.4887 -0.0051 -0.0088 -0.0156 0.0069 0.0080 0.0000 12. (1.98240) BD ( 1) C 4 - C 9 ( 50.91%) 0.7135* C 4 s( 26.15%)p 2.82( 73.81%)d 0.00( 0.04%) -0.0000 0.5112 0.0101 0.0007 -0.0127 -0.0090 0.4194 0.0074 -0.7496 0.0009 -0.0017 -0.0003 -0.0149 -0.0032 0.0135 ( 49.09%) 0.7007* C 9 s( 29.49%)p 2.39( 70.47%)d 0.00( 0.04%) 0.0004 0.5430 -0.0053 0.0027 0.0334 -0.0034 -0.4159 -0.0024 0.7284 0.0010 -0.0002 0.0010 -0.0148 -0.0040 0.0130 13. (1.98760) BD ( 1) C 5 - H 6 ( 61.80%) 0.7861* C 5 s( 23.36%)p 3.28( 76.58%)d 0.00( 0.06%) -0.0001 0.4833 0.0008 -0.0007 0.1365 -0.0179 0.8344 -0.0005 0.2249 0.0083 0.0065 0.0019 0.0101 -0.0198 -0.0103 ( 38.20%) 0.6181* H 6 s(100.00%) 1.0000 0.0010 14. (1.98729) BD ( 1) C 5 - H 7 ( 62.05%) 0.7877* C 5 s( 23.67%)p 3.22( 76.27%)d 0.00( 0.06%) 0.0000 -0.4865 -0.0004 0.0007 0.7655 0.0066 0.0441 -0.0088 0.4175 -0.0175 -0.0017 -0.0182 -0.0006 -0.0166 0.0043 ( 37.95%) 0.6160* H 7 s(100.00%) -1.0000 -0.0012 15. (1.98893) BD ( 1) C 5 - H 8 ( 61.87%) 0.7866* C 5 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) 0.0001 -0.4885 -0.0022 0.0007 0.0613 0.0180 0.4703 -0.0126 -0.7316 -0.0044 -0.0017 0.0025 0.0198 0.0064 -0.0139 ( 38.13%) 0.6175* H 8 s(100.00%) -1.0000 -0.0008 16. (1.98973) BD ( 1) C 9 - H 10 ( 61.67%) 0.7853* C 9 s( 23.98%)p 3.17( 75.96%)d 0.00( 0.06%) -0.0001 0.4897 0.0015 -0.0007 0.5768 -0.0097 -0.3158 0.0133 -0.5716 -0.0132 -0.0099 -0.0189 0.0109 0.0064 0.0044 ( 38.33%) 0.6191* H 10 s(100.00%) 1.0000 0.0007 17. (1.98806) BD ( 1) C 9 - H 11 ( 61.61%) 0.7849* C 9 s( 23.29%)p 3.29( 76.64%)d 0.00( 0.06%) 0.0000 -0.4826 -0.0001 0.0008 0.7967 -0.0081 0.0601 -0.0103 0.3573 0.0141 -0.0027 -0.0168 -0.0017 -0.0178 0.0061 ( 38.39%) 0.6196* H 11 s(100.00%) -1.0000 -0.0009 18. (1.98844) BD ( 1) C 9 - H 12 ( 61.70%) 0.7855* C 9 s( 23.18%)p 3.31( 76.76%)d 0.00( 0.06%) -0.0000 0.4814 0.0017 -0.0007 0.1742 -0.0040 0.8502 0.0030 0.1188 -0.0185 0.0080 0.0012 0.0063 -0.0198 -0.0122 ( 38.30%) 0.6189* H 12 s(100.00%) 1.0000 0.0011 19. (1.98881) BD ( 1) C 13 - H 14 ( 61.72%) 0.7856* C 13 s( 23.21%)p 3.31( 76.72%)d 0.00( 0.06%) -0.0000 0.4818 0.0014 -0.0008 -0.0940 0.0031 0.8663 0.0014 -0.0872 0.0181 -0.0039 0.0004 -0.0043 -0.0212 -0.0127 ( 38.28%) 0.6187* H 14 s(100.00%) 1.0000 0.0012 20. (1.98994) BD ( 1) C 13 - H 15 ( 61.68%) 0.7854* C 13 s( 23.84%)p 3.19( 76.09%)d 0.00( 0.06%) 0.0001 -0.4883 -0.0012 0.0007 0.5999 -0.0099 0.2796 -0.0124 -0.5679 -0.0127 -0.0090 0.0197 0.0098 -0.0076 -0.0043 ( 38.32%) 0.6190* H 15 s(100.00%) -1.0000 -0.0007 21. (1.98733) BD ( 1) C 13 - H 16 ( 61.59%) 0.7848* C 13 s( 23.24%)p 3.30( 76.70%)d 0.00( 0.07%) -0.0000 0.4821 0.0009 -0.0008 0.7900 -0.0067 -0.1474 0.0111 0.3474 0.0148 -0.0065 0.0164 -0.0034 0.0170 -0.0064 ( 38.41%) 0.6198* H 16 s(100.00%) 1.0000 0.0009 22. (1.98756) BD ( 1) C 17 - H 18 ( 61.77%) 0.7859* C 17 s( 23.19%)p 3.31( 76.74%)d 0.00( 0.06%) -0.0001 0.4816 0.0007 -0.0007 -0.0806 0.0178 0.8534 -0.0014 -0.1793 -0.0089 -0.0038 0.0010 -0.0079 -0.0211 -0.0113 ( 38.23%) 0.6183* H 18 s(100.00%) 1.0000 0.0009 23. (1.98721) BD ( 1) C 17 - H 19 ( 62.15%) 0.7884* C 17 s( 23.78%)p 3.20( 76.16%)d 0.00( 0.06%) -0.0000 0.4876 0.0006 -0.0007 0.7597 0.0075 -0.1168 0.0089 0.4128 -0.0174 -0.0046 0.0179 -0.0021 0.0163 -0.0045 ( 37.85%) 0.6152* H 19 s(100.00%) 1.0000 0.0012 24. (1.98920) BD ( 1) C 17 - H 20 ( 61.85%) 0.7865* C 17 s( 24.00%)p 3.16( 75.93%)d 0.00( 0.06%) 0.0000 -0.4899 -0.0017 0.0007 -0.0294 -0.0189 0.4326 -0.0116 0.7555 0.0039 0.0009 0.0014 -0.0188 0.0055 -0.0157 ( 38.15%) 0.6176* H 20 s(100.00%) -1.0000 -0.0008 25. (1.96804) BD ( 1) C 21 - C 22 ( 50.87%) 0.7132* C 21 s( 34.96%)p 1.86( 65.00%)d 0.00( 0.03%) -0.0002 0.5913 -0.0080 0.0014 -0.0012 -0.0167 -0.5289 -0.0057 -0.6081 -0.0129 -0.0021 -0.0016 0.0164 -0.0065 0.0054 ( 49.13%) 0.7009* C 22 s( 36.35%)p 1.75( 63.61%)d 0.00( 0.04%) -0.0000 0.6029 -0.0058 0.0036 -0.0550 -0.0204 0.5488 0.0078 0.5757 0.0031 0.0001 0.0012 0.0178 -0.0068 0.0057 26. (1.65663) BD ( 2) C 21 - C 22 ( 49.18%) 0.7013* C 21 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0032 0.0075 0.0006 0.2859 0.0018 0.7240 -0.0056 -0.6272 0.0017 0.0039 -0.0105 0.0019 0.0145 0.0131 ( 50.82%) 0.7129* C 22 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0058 0.0024 0.0004 0.2719 0.0008 0.7122 -0.0019 -0.6468 -0.0001 0.0113 -0.0028 0.0045 -0.0042 -0.0179 27. (1.96656) BD ( 1) C 21 - C 26 ( 50.82%) 0.7128* C 21 s( 34.33%)p 1.91( 65.63%)d 0.00( 0.04%) -0.0002 0.5859 -0.0038 0.0009 0.6579 0.0024 0.1309 0.0061 0.4539 0.0166 0.0025 0.0144 0.0032 0.0115 -0.0016 ( 49.18%) 0.7013* C 26 s( 36.36%)p 1.75( 63.60%)d 0.00( 0.04%) 0.0000 0.6030 -0.0041 0.0039 -0.6684 -0.0159 -0.0880 0.0076 -0.4256 0.0081 0.0033 0.0157 0.0045 0.0107 0.0004 28. (1.97375) BD ( 1) C 22 - C 23 ( 50.26%) 0.7090* C 22 s( 36.14%)p 1.77( 63.83%)d 0.00( 0.04%) -0.0001 0.6010 -0.0129 -0.0009 0.6626 0.0007 -0.4082 -0.0254 -0.1764 -0.0297 -0.0134 -0.0035 0.0030 0.0101 -0.0091 ( 49.74%) 0.7052* C 23 s( 36.32%)p 1.75( 63.64%)d 0.00( 0.04%) -0.0001 0.6026 -0.0097 0.0012 -0.6862 -0.0319 0.3775 -0.0088 0.1463 -0.0228 -0.0149 -0.0069 0.0064 0.0065 -0.0076 29. (1.97656) BD ( 1) C 22 - H 31 ( 61.77%) 0.7860* C 22 s( 27.49%)p 2.64( 72.47%)d 0.00( 0.04%) 0.0004 -0.5241 -0.0148 0.0022 0.6945 -0.0204 0.1547 0.0031 0.4669 -0.0087 -0.0054 -0.0161 -0.0051 -0.0111 0.0008 ( 38.23%) 0.6183* H 31 s(100.00%) -1.0000 -0.0023 30. (1.97505) BD ( 1) C 23 - C 24 ( 50.00%) 0.7071* C 23 s( 36.10%)p 1.77( 63.86%)d 0.00( 0.04%) -0.0000 0.6007 -0.0096 0.0008 0.6769 0.0335 0.1155 -0.0202 0.4068 -0.0091 0.0053 0.0154 0.0056 0.0100 -0.0003 ( 50.00%) 0.7071* C 24 s( 36.13%)p 1.77( 63.83%)d 0.00( 0.04%) -0.0001 0.6010 -0.0095 0.0008 -0.6411 0.0018 -0.1521 -0.0269 -0.4501 -0.0302 0.0024 0.0144 0.0029 0.0131 -0.0031 31. (1.67102) BD ( 2) C 23 - C 24 ( 49.65%) 0.7046* C 23 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0019 0.0005 0.0003 0.2611 -0.0027 0.7246 -0.0061 -0.6373 0.0051 0.0101 -0.0015 0.0050 -0.0058 -0.0190 ( 50.35%) 0.7096* C 24 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0004 0.0003 -0.0000 0.2681 -0.0026 0.7301 -0.0067 -0.6281 0.0061 -0.0148 0.0133 -0.0053 -0.0099 0.0032 32. (1.97918) BD ( 1) C 23 - H 30 ( 61.77%) 0.7859* C 23 s( 27.57%)p 2.63( 72.38%)d 0.00( 0.04%) 0.0003 -0.5248 -0.0156 0.0017 -0.0140 0.0003 0.5637 -0.0155 0.6367 -0.0175 0.0009 0.0001 -0.0186 0.0074 -0.0066 ( 38.23%) 0.6183* H 30 s(100.00%) -1.0000 -0.0018 33. (1.97495) BD ( 1) C 24 - C 25 ( 49.93%) 0.7066* C 24 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0001 0.6003 -0.0096 0.0008 0.0121 0.0335 0.5179 0.0060 0.6076 0.0218 -0.0031 -0.0023 0.0177 -0.0066 0.0059 ( 50.07%) 0.7076* C 25 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) -0.0000 0.6005 -0.0099 0.0008 0.0614 0.0349 -0.5220 -0.0192 -0.6009 -0.0075 0.0004 0.0016 0.0174 -0.0059 0.0077 34. (1.97935) BD ( 1) C 24 - H 29 ( 61.77%) 0.7860* C 24 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.04%) -0.0003 0.5272 0.0155 -0.0014 0.7176 -0.0197 -0.4173 0.0114 -0.1784 0.0044 -0.0149 -0.0056 0.0045 0.0088 -0.0089 ( 38.23%) 0.6183* H 29 s(100.00%) 1.0000 0.0018 35. (1.97398) BD ( 1) C 25 - C 26 ( 49.75%) 0.7053* C 25 s( 36.20%)p 1.76( 63.76%)d 0.00( 0.04%) -0.0001 0.6016 -0.0098 0.0011 -0.6651 0.0005 0.3991 0.0253 0.1853 0.0308 -0.0135 -0.0032 0.0032 0.0108 -0.0093 ( 50.25%) 0.7089* C 26 s( 36.43%)p 1.74( 63.53%)d 0.00( 0.04%) -0.0001 0.6034 -0.0145 -0.0002 0.6845 0.0324 -0.3807 0.0062 -0.1421 0.0221 -0.0143 -0.0066 0.0056 0.0067 -0.0073 36. (1.67841) BD ( 2) C 25 - C 26 ( 49.49%) 0.7035* C 25 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0005 0.0004 0.0001 0.2733 -0.0016 0.7399 -0.0054 -0.6142 0.0048 -0.0153 0.0124 -0.0063 -0.0089 0.0059 ( 50.51%) 0.7107* C 26 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0043 0.0036 0.0004 0.2875 0.0006 0.7378 -0.0038 -0.6103 0.0011 0.0039 -0.0103 -0.0005 0.0131 0.0138 37. (1.97914) BD ( 1) C 25 - H 28 ( 61.79%) 0.7861* C 25 s( 27.72%)p 2.61( 72.24%)d 0.00( 0.04%) -0.0003 0.5263 0.0158 -0.0016 0.6906 -0.0190 0.1388 -0.0045 0.4749 -0.0137 0.0044 0.0162 0.0043 0.0116 -0.0009 ( 38.21%) 0.6181* H 28 s(100.00%) 1.0000 0.0018 38. (1.97712) BD ( 1) C 26 - H 27 ( 61.56%) 0.7846* C 26 s( 27.18%)p 2.68( 72.78%)d 0.00( 0.04%) -0.0004 0.5211 0.0153 -0.0030 -0.0180 0.0078 0.5493 -0.0184 0.6521 -0.0108 -0.0006 0.0003 0.0186 -0.0066 0.0076 ( 38.44%) 0.6200* H 27 s(100.00%) 1.0000 0.0023 39. (1.96808) BD ( 1) C 33 - C 34 ( 50.83%) 0.7129* C 33 s( 34.74%)p 1.88( 65.23%)d 0.00( 0.04%) -0.0002 0.5893 -0.0070 0.0013 0.0360 0.0165 -0.5877 -0.0065 0.5524 0.0111 0.0012 -0.0007 -0.0167 -0.0083 0.0025 ( 49.17%) 0.7012* C 34 s( 36.35%)p 1.75( 63.61%)d 0.00( 0.04%) -0.0000 0.6029 -0.0056 0.0036 0.0198 0.0196 0.6027 0.0078 -0.5216 -0.0038 -0.0013 0.0019 -0.0177 -0.0084 0.0025 40. (1.65556) BD ( 2) C 33 - C 34 ( 49.30%) 0.7021* C 33 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 0.0033 0.0070 0.0006 -0.2285 -0.0022 0.6608 -0.0046 0.7145 -0.0018 -0.0035 -0.0104 -0.0052 0.0133 0.0139 ( 50.70%) 0.7120* C 34 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0054 0.0025 0.0004 -0.2125 -0.0010 0.6463 -0.0017 0.7325 0.0001 -0.0109 -0.0058 -0.0001 -0.0049 -0.0176 41. (1.96739) BD ( 1) C 33 - C 38 ( 50.80%) 0.7127* C 33 s( 34.51%)p 1.90( 65.45%)d 0.00( 0.04%) -0.0001 0.5875 -0.0044 0.0009 -0.6856 -0.0029 0.1808 0.0097 -0.3891 -0.0155 -0.0042 0.0129 -0.0036 0.0122 -0.0040 ( 49.20%) 0.7014* C 38 s( 36.42%)p 1.74( 63.54%)d 0.00( 0.04%) 0.0000 0.6035 -0.0046 0.0038 0.6972 0.0160 -0.1281 0.0094 0.3640 -0.0083 -0.0053 0.0143 -0.0052 0.0114 -0.0025 42. (1.97379) BD ( 1) C 34 - C 35 ( 50.25%) 0.7088* C 34 s( 36.25%)p 1.76( 63.71%)d 0.00( 0.04%) -0.0001 0.6019 -0.0131 -0.0007 -0.6520 0.0013 -0.4197 -0.0280 0.1855 0.0271 0.0134 -0.0042 -0.0036 0.0096 -0.0092 ( 49.75%) 0.7054* C 35 s( 36.24%)p 1.76( 63.72%)d 0.00( 0.04%) -0.0001 0.6019 -0.0098 0.0011 0.6776 0.0334 0.3872 -0.0109 -0.1629 0.0192 0.0149 -0.0071 -0.0069 0.0055 -0.0077 43. (1.97659) BD ( 1) C 34 - H 43 ( 61.79%) 0.7861* C 34 s( 27.38%)p 2.65( 72.58%)d 0.00( 0.04%) -0.0004 0.5230 0.0149 -0.0024 0.7263 -0.0213 -0.2045 -0.0026 0.3949 -0.0074 -0.0076 0.0142 -0.0055 0.0117 -0.0038 ( 38.21%) 0.6181* H 43 s(100.00%) 1.0000 0.0022 44. (1.97515) BD ( 1) C 35 - C 36 ( 50.01%) 0.7072* C 35 s( 36.10%)p 1.77( 63.86%)d 0.00( 0.04%) -0.0000 0.6007 -0.0098 0.0008 -0.7042 -0.0332 0.1565 -0.0208 -0.3416 0.0095 -0.0073 0.0138 -0.0059 0.0104 -0.0031 ( 49.99%) 0.7071* C 36 s( 36.16%)p 1.76( 63.79%)d 0.00( 0.04%) -0.0001 0.6013 -0.0097 0.0008 0.6688 0.0001 -0.1970 -0.0298 0.3876 0.0276 -0.0041 0.0127 -0.0034 0.0137 -0.0052 45. (1.66984) BD ( 2) C 35 - C 36 ( 49.72%) 0.7051* C 35 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0023 0.0005 0.0003 -0.2038 0.0023 0.6631 -0.0056 0.7198 -0.0058 -0.0099 -0.0045 -0.0006 -0.0065 -0.0193 ( 50.28%) 0.7091* C 36 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 0.0003 -0.0000 -0.2145 0.0020 0.6694 -0.0060 0.7108 -0.0067 0.0140 0.0158 0.0046 -0.0081 0.0023 46. (1.97914) BD ( 1) C 35 - H 42 ( 61.79%) 0.7861* C 35 s( 27.65%)p 2.61( 72.30%)d 0.00( 0.04%) 0.0003 -0.5256 -0.0158 0.0017 -0.0280 0.0008 0.6200 -0.0172 -0.5808 0.0161 0.0004 -0.0011 0.0186 0.0090 -0.0035 ( 38.21%) 0.6181* H 42 s(100.00%) -1.0000 -0.0018 47. (1.97492) BD ( 1) C 36 - C 37 ( 49.95%) 0.7068* C 36 s( 36.01%)p 1.78( 63.95%)d 0.00( 0.04%) -0.0001 0.6000 -0.0095 0.0008 -0.0484 -0.0350 0.5731 0.0082 -0.5542 -0.0187 0.0022 -0.0012 -0.0179 -0.0083 0.0031 ( 50.05%) 0.7075* C 37 s( 36.00%)p 1.78( 63.96%)d 0.00( 0.04%) -0.0000 0.5999 -0.0097 0.0008 -0.0223 -0.0341 -0.5764 -0.0199 0.5524 0.0083 -0.0017 0.0027 -0.0177 -0.0074 0.0045 48. (1.97938) BD ( 1) C 36 - H 41 ( 61.77%) 0.7860* C 36 s( 27.81%)p 2.59( 72.14%)d 0.00( 0.04%) 0.0003 -0.5272 -0.0156 0.0014 0.7086 -0.0197 0.4277 -0.0118 -0.1891 0.0047 -0.0150 0.0059 0.0049 -0.0081 0.0090 ( 38.23%) 0.6183* H 41 s(100.00%) -1.0000 -0.0018 49. (1.97408) BD ( 1) C 37 - C 38 ( 49.75%) 0.7053* C 37 s( 36.28%)p 1.76( 63.68%)d 0.00( 0.04%) -0.0001 0.6022 -0.0099 0.0011 0.6524 -0.0030 0.4148 0.0282 -0.1936 -0.0281 0.0136 -0.0039 -0.0036 0.0103 -0.0094 ( 50.25%) 0.7089* C 38 s( 36.47%)p 1.74( 63.49%)d 0.00( 0.04%) -0.0001 0.6037 -0.0143 -0.0003 -0.6747 -0.0336 -0.3931 0.0087 0.1538 -0.0189 0.0146 -0.0066 -0.0060 0.0057 -0.0075 50. (1.67719) BD ( 2) C 37 - C 38 ( 49.59%) 0.7042* C 37 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0003 0.0003 0.0000 -0.2245 0.0012 0.6787 -0.0049 0.6988 -0.0055 0.0143 0.0149 0.0050 -0.0072 0.0052 ( 50.41%) 0.7100* C 38 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 -0.0017 0.0028 0.0003 -0.2374 -0.0006 0.6772 -0.0036 0.6961 -0.0011 -0.0031 -0.0097 -0.0029 0.0123 0.0148 51. (1.97916) BD ( 1) C 37 - H 40 ( 61.79%) 0.7861* C 37 s( 27.70%)p 2.61( 72.25%)d 0.00( 0.04%) 0.0003 -0.5261 -0.0157 0.0017 0.7220 -0.0201 -0.1824 0.0052 0.4092 -0.0114 0.0061 -0.0145 0.0046 -0.0124 0.0037 ( 38.21%) 0.6181* H 40 s(100.00%) -1.0000 -0.0018 52. (1.97730) BD ( 1) C 38 - H 39 ( 61.57%) 0.7846* C 38 s( 27.09%)p 2.69( 72.87%)d 0.00( 0.04%) -0.0004 0.5202 0.0155 -0.0029 -0.0254 -0.0067 0.6075 -0.0193 -0.5986 0.0102 -0.0007 0.0014 -0.0188 -0.0082 0.0046 ( 38.43%) 0.6199* H 39 s(100.00%) 1.0000 0.0023 53. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 54. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 55. (1.99902) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 56. (1.99902) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 57. (1.99936) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0003 -0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 58. (1.99936) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 59. (1.99937) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 60. (1.99937) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0003 0.0000 0.0001 0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 61. (1.99891) CR ( 1) C 21 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 62. (1.99886) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 63. (1.99894) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 64. (1.99892) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 65. (1.99892) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 66. (1.99889) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 67. (1.99890) CR ( 1) C 33 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 68. (1.99888) CR ( 1) C 34 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 69. (1.99893) CR ( 1) C 35 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 70. (1.99891) CR ( 1) C 36 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 71. (1.99892) CR ( 1) C 37 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 72. (1.99889) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 73. (0.00586) RY*( 1) C 1 s( 0.62%)p99.99( 95.95%)d 5.48( 3.43%) -0.0000 0.0073 0.0783 0.0081 -0.0094 0.2436 0.0060 -0.3806 0.0138 0.8689 -0.0107 -0.1110 0.0451 -0.1043 0.0945 74. (0.00412) RY*( 2) C 1 s( 1.68%)p54.64( 91.72%)d 3.93( 6.60%) -0.0000 -0.0010 0.1295 -0.0041 -0.0102 -0.8905 -0.0026 0.1818 0.0150 0.3013 -0.1930 -0.0069 0.0361 0.0517 0.1574 75. (0.00191) RY*( 3) C 1 s( 2.47%)p28.77( 71.01%)d10.74( 26.52%) 0.0000 -0.0194 0.1550 -0.0168 -0.0024 -0.1642 -0.0001 -0.7673 -0.0025 -0.3073 -0.4168 -0.0744 -0.2891 -0.0465 -0.0156 76. (0.00107) RY*( 4) C 1 s( 71.50%)p 0.23( 16.51%)d 0.17( 11.99%) -0.0000 0.0135 0.8452 0.0221 -0.0135 0.2482 -0.0099 0.3210 0.0103 -0.0050 -0.2417 -0.1140 -0.1804 0.1170 0.0478 77. (0.00036) RY*( 5) C 1 s( 17.59%)p 0.31( 5.38%)d 4.38( 77.03%) -0.0000 -0.0065 0.4180 0.0343 -0.0038 -0.1295 -0.0146 -0.1846 -0.0054 -0.0514 0.3371 0.5481 0.3001 -0.4533 -0.2463 78. (0.00030) RY*( 6) C 1 s( 1.62%)p 2.75( 4.46%)d58.04( 93.93%) 0.0000 -0.0070 0.1234 0.0301 -0.0019 -0.0050 0.0081 -0.2034 0.0011 -0.0556 -0.0654 -0.1273 0.7096 0.6006 -0.2335 79. (0.00015) RY*( 7) C 1 s( 4.20%)p 1.94( 8.15%)d20.85( 87.64%) 0.0000 -0.0127 0.2033 0.0233 0.0025 -0.1031 0.0151 -0.2221 0.0107 -0.1457 0.6797 -0.2465 -0.0653 0.1843 0.5616 80. (0.00006) RY*( 8) C 1 s( 0.41%)p10.67( 4.42%)d99.99( 95.17%) 81. (0.00003) RY*( 9) C 1 s( 6.89%)p 0.34( 2.35%)d13.17( 90.76%) 82. (0.00002) RY*(10) C 1 s( 93.05%)p 0.00( 0.22%)d 0.07( 6.73%) 83. (0.00612) RY*( 1) C 2 s( 0.61%)p99.99( 95.80%)d 5.88( 3.59%) -0.0000 0.0071 0.0777 0.0056 0.0086 -0.2123 0.0066 -0.2934 -0.0160 -0.9091 0.0223 -0.1226 -0.0415 -0.0964 0.0969 84. (0.00394) RY*( 2) C 2 s( 1.78%)p51.22( 91.26%)d 3.91( 6.96%) -0.0000 -0.0009 0.1334 -0.0043 0.0102 0.9141 -0.0031 0.1478 -0.0129 -0.2342 0.1994 0.0043 -0.0291 0.0666 0.1567 85. (0.00192) RY*( 3) C 2 s( 1.38%)p53.07( 73.22%)d18.41( 25.40%) 0.0000 -0.0198 0.1150 -0.0133 0.0015 0.0967 0.0019 -0.8117 0.0034 0.2530 0.4210 -0.0596 0.2702 0.0105 -0.0075 86. (0.00112) RY*( 4) C 2 s( 71.28%)p 0.21( 15.12%)d 0.19( 13.60%) -0.0000 0.0127 0.8439 0.0233 0.0130 -0.2342 -0.0120 0.3086 -0.0105 0.0271 0.2629 -0.0903 0.1946 0.1385 0.0411 87. (0.00037) RY*( 5) C 2 s( 17.14%)p 0.33( 5.60%)d 4.51( 77.27%) 0.0000 -0.0060 0.4128 0.0305 0.0027 0.1222 -0.0152 -0.1967 0.0039 0.0457 -0.3279 0.4930 -0.2152 -0.5796 -0.1994 88. (0.00033) RY*( 6) C 2 s( 3.49%)p 1.42( 4.95%)d26.21( 91.56%) 0.0000 -0.0082 0.1828 0.0378 0.0024 0.0075 0.0075 -0.2167 -0.0008 0.0491 -0.0392 -0.0850 -0.7609 0.5234 -0.2322 89. (0.00014) RY*( 7) C 2 s( 3.88%)p 1.79( 6.94%)d22.96( 89.18%) 0.0000 -0.0113 0.1960 0.0173 -0.0004 0.0756 0.0170 -0.2166 -0.0099 0.1278 -0.6645 -0.2490 0.1098 0.1592 0.5923 90. (0.00007) RY*( 8) C 2 s( 0.55%)p 8.18( 4.49%)d99.99( 94.97%) 91. (0.00003) RY*( 9) C 2 s( 2.97%)p 0.91( 2.69%)d31.74( 94.34%) 92. (0.00002) RY*(10) C 2 s( 96.95%)p 0.00( 0.11%)d 0.03( 2.94%) 93. (0.00445) RY*( 1) C 3 s( 0.47%)p99.99( 93.84%)d12.07( 5.69%) -0.0000 -0.0005 0.0684 -0.0059 0.0058 0.6041 -0.0061 -0.0103 -0.0079 -0.7572 -0.0197 0.1585 0.1363 -0.0868 0.0725 94. (0.00325) RY*( 2) C 3 s( 0.17%)p99.99( 92.59%)d42.29( 7.23%) -0.0000 0.0276 0.0307 0.0021 -0.0129 -0.3640 -0.0056 -0.8560 -0.0095 -0.2460 0.1428 -0.0170 0.1906 0.0635 0.1064 95. (0.00198) RY*( 3) C 3 s( 0.05%)p99.99( 90.95%)d99.99( 9.00%) 0.0000 -0.0092 0.0199 0.0068 0.0036 0.6645 0.0075 -0.4353 0.0024 0.5276 -0.0480 0.1285 -0.0237 0.2626 -0.0409 96. (0.00101) RY*( 4) C 3 s( 61.58%)p 0.05( 2.95%)d 0.58( 35.48%) -0.0000 -0.0081 0.7846 0.0078 -0.0074 0.0016 -0.0105 0.1323 -0.0056 0.1085 0.4826 0.0358 0.3206 0.0168 -0.1322 97. (0.00064) RY*( 5) C 3 s( 27.81%)p 0.01( 0.25%)d 2.59( 71.94%) -0.0000 0.0052 0.5256 -0.0428 -0.0119 -0.0126 -0.0134 -0.0367 -0.0042 -0.0254 -0.6273 -0.3914 -0.1225 0.1095 0.3817 98. (0.00040) RY*( 6) C 3 s( 0.96%)p 0.02( 0.02%)d99.99( 99.02%) -0.0000 -0.0009 0.0980 0.0040 -0.0021 0.0054 -0.0042 -0.0067 0.0001 0.0089 0.4045 0.2536 -0.6236 -0.0621 0.6080 99. (0.00022) RY*( 7) C 3 s( 0.38%)p23.22( 8.87%)d99.99( 90.75%) -0.0000 0.0022 0.0551 -0.0279 0.0186 -0.2126 -0.0197 0.1461 0.0106 -0.1459 -0.1673 0.5269 -0.0086 0.7746 -0.0413 100. (0.00020) RY*( 8) C 3 s( 9.38%)p 0.45( 4.26%)d 9.20( 86.36%) 0.0000 0.0087 0.2885 -0.1027 0.0053 -0.1034 0.0163 -0.1778 -0.0020 -0.0033 -0.3189 0.4782 -0.3646 -0.4417 -0.4530 101. (0.00014) RY*( 9) C 3 s( 0.49%)p12.96( 6.30%)d99.99( 93.22%) -0.0000 0.0032 0.0587 -0.0375 -0.0098 0.0663 0.0020 -0.0703 0.0173 -0.2307 0.2309 -0.4814 -0.5483 0.3277 -0.4890 102. (0.00002) RY*(10) C 3 s( 98.78%)p 0.00( 0.10%)d 0.01( 1.13%) 103. (0.00447) RY*( 1) C 4 s( 0.36%)p99.99( 94.14%)d15.33( 5.50%) 0.0000 -0.0016 0.0594 -0.0072 -0.0059 -0.6002 -0.0066 0.0025 0.0086 0.7622 0.0226 0.1449 -0.1483 -0.0866 0.0635 104. (0.00327) RY*( 2) C 4 s( 0.43%)p99.99( 91.55%)d18.62( 8.02%) -0.0000 0.0286 0.0590 0.0026 0.0122 0.3318 -0.0084 -0.8677 0.0092 0.2286 -0.1585 -0.0410 -0.2051 0.0406 0.0983 105. (0.00194) RY*( 3) C 4 s( 0.02%)p99.99( 90.36%)d99.99( 9.62%) -0.0000 0.0104 -0.0090 -0.0055 0.0017 0.6828 -0.0067 0.3990 0.0014 0.5275 -0.0137 -0.1299 -0.0028 -0.2800 0.0265 106. (0.00102) RY*( 4) C 4 s( 53.70%)p 0.07( 3.96%)d 0.79( 42.33%) 0.0000 -0.0092 0.7327 0.0059 0.0067 -0.0157 -0.0098 0.1629 0.0042 -0.1126 -0.5422 0.0385 -0.3101 -0.0466 -0.1720 107. (0.00061) RY*( 5) C 4 s( 33.41%)p 0.00( 0.08%)d 1.99( 66.51%) -0.0000 0.0033 0.5766 -0.0391 0.0129 -0.0069 -0.0156 -0.0096 0.0043 0.0160 0.5548 -0.4084 0.0895 0.1805 0.3873 108. (0.00040) RY*( 6) C 4 s( 0.61%)p 0.01( 0.01%)d99.99( 99.38%) -0.0000 -0.0008 0.0781 0.0043 0.0016 -0.0038 -0.0050 -0.0005 -0.0004 -0.0065 -0.3959 0.2848 0.5608 -0.0808 0.6596 109. (0.00021) RY*( 7) C 4 s( 0.47%)p20.05( 9.48%)d99.99( 90.05%) 0.0000 0.0033 0.0613 -0.0310 -0.0200 0.2251 -0.0182 0.1335 -0.0118 0.1594 0.0853 0.5073 -0.0369 0.7954 -0.0431 110. (0.00019) RY*( 8) C 4 s( 12.40%)p 0.35( 4.36%)d 6.71( 83.24%) -0.0000 0.0089 0.3283 -0.1270 -0.0035 0.0797 0.0156 -0.1923 0.0017 -0.0002 0.3575 0.4918 0.3888 -0.3766 -0.4121 111. (0.00015) RY*( 9) C 4 s( 0.24%)p25.66( 6.07%)d99.99( 93.70%) -0.0000 0.0028 0.0386 -0.0294 0.0099 -0.0747 0.0016 -0.0729 -0.0168 0.2222 -0.2758 -0.4572 0.5998 0.3098 -0.4429 112. (0.00002) RY*(10) C 4 s( 98.44%)p 0.00( 0.10%)d 0.01( 1.46%) 113. (0.00284) RY*( 1) C 5 s( 0.26%)p99.99( 91.20%)d32.34( 8.54%) 0.0000 -0.0039 0.0512 -0.0017 -0.0088 -0.3645 0.0090 0.5015 -0.0132 -0.7262 0.0966 -0.1278 -0.0802 -0.0515 0.2250 114. (0.00189) RY*( 2) C 5 s( 0.54%)p99.99( 88.35%)d20.76( 11.11%) -0.0000 -0.0010 0.0730 0.0042 -0.0105 -0.5654 -0.0137 -0.7189 -0.0072 -0.2160 -0.1032 -0.0158 0.1713 -0.2661 0.0078 115. (0.00085) RY*( 3) C 5 s( 47.00%)p 1.07( 50.21%)d 0.06( 2.80%) -0.0000 -0.0171 0.6853 -0.0046 0.0139 -0.4748 -0.0049 0.2964 -0.0078 0.4341 -0.0524 -0.0006 0.0346 0.0824 -0.1313 116. (0.00018) RY*( 4) C 5 s( 47.96%)p 0.98( 47.18%)d 0.10( 4.85%) 0.0000 0.0182 0.6757 0.1507 -0.0072 0.4857 0.0068 -0.2655 0.0093 -0.4065 -0.0684 -0.0374 -0.0883 0.1726 -0.0697 117. (0.00009) RY*( 5) C 5 s( 2.60%)p 4.23( 11.01%)d33.21( 86.39%) 118. (0.00005) RY*( 6) C 5 s( 2.19%)p 3.38( 7.39%)d41.32( 90.42%) 119. (0.00002) RY*( 7) C 5 s( 2.25%)p 0.67( 1.52%)d42.73( 96.23%) 120. (0.00001) RY*( 8) C 5 s( 0.04%)p20.85( 0.87%)d99.99( 99.08%) 121. (0.00001) RY*( 9) C 5 s( 1.04%)p 0.96( 1.00%)d94.35( 97.96%) 122. (0.00000) RY*(10) C 5 s( 96.18%)p 0.01( 1.44%)d 0.02( 2.38%) 123. (0.00094) RY*( 1) H 6 s(100.00%) -0.0010 1.0000 124. (0.00099) RY*( 1) H 7 s(100.00%) -0.0012 1.0000 125. (0.00075) RY*( 1) H 8 s(100.00%) -0.0008 1.0000 126. (0.00268) RY*( 1) C 9 s( 0.01%)p 1.00( 89.42%)d 0.12( 10.57%) 0.0000 0.0017 0.0069 -0.0021 0.0154 0.7287 -0.0094 -0.4897 -0.0049 -0.3509 -0.0458 0.2454 -0.0973 -0.0813 -0.1653 127. (0.00205) RY*( 2) C 9 s( 0.43%)p99.99( 87.26%)d28.80( 12.31%) 0.0000 -0.0042 0.0652 0.0024 -0.0129 -0.6045 -0.0108 -0.5902 -0.0064 -0.3982 0.0709 -0.1684 -0.1087 -0.2265 -0.1631 128. (0.00071) RY*( 3) C 9 s( 52.94%)p 0.82( 43.28%)d 0.07( 3.78%) -0.0000 -0.0153 0.7274 0.0007 0.0021 -0.0260 -0.0054 0.3757 0.0132 -0.5393 -0.0316 0.1340 0.0065 0.0413 0.1308 129. (0.00013) RY*( 4) C 9 s( 41.89%)p 1.29( 53.93%)d 0.10( 4.19%) 0.0000 0.0186 0.6199 0.1850 0.0020 -0.0252 0.0049 -0.3842 -0.0110 0.6252 -0.0864 0.1785 -0.0174 -0.0289 0.0372 130. (0.00005) RY*( 5) C 9 s( 5.13%)p 1.59( 8.15%)d16.90( 86.71%) 131. (0.00003) RY*( 6) C 9 s( 3.98%)p 1.55( 6.15%)d22.59( 89.87%) 132. (0.00000) RY*( 7) C 9 s( 95.15%)p 0.02( 1.77%)d 0.03( 3.08%) 133. (0.00001) RY*( 8) C 9 s( 0.25%)p17.34( 4.41%)d99.99( 95.34%) 134. (0.00001) RY*( 9) C 9 s( 0.07%)p67.44( 4.84%)d99.99( 95.08%) 135. (0.00001) RY*(10) C 9 s( 0.21%)p 4.53( 0.95%)d99.99( 98.84%) 136. (0.00076) RY*( 1) H 10 s(100.00%) -0.0007 1.0000 137. (0.00098) RY*( 1) H 11 s(100.00%) -0.0009 1.0000 138. (0.00104) RY*( 1) H 12 s(100.00%) -0.0011 1.0000 139. (0.00272) RY*( 1) C 13 s( 0.14%)p99.99( 89.03%)d79.70( 10.83%) 0.0000 0.0001 0.0368 -0.0014 -0.0148 -0.7232 -0.0096 -0.4719 0.0057 0.3799 0.0515 0.2443 0.0964 -0.0834 -0.1725 140. (0.00202) RY*( 2) C 13 s( 0.06%)p99.99( 87.41%)d99.99( 12.52%) 0.0000 -0.0022 0.0251 0.0022 0.0122 0.6040 -0.0121 -0.6329 0.0056 0.3294 -0.0334 -0.1789 0.1337 -0.2288 -0.1479 141. (0.00073) RY*( 3) C 13 s( 53.22%)p 0.82( 43.66%)d 0.06( 3.13%) -0.0000 -0.0151 0.7293 0.0026 -0.0029 0.1086 -0.0043 0.3404 -0.0136 0.5556 0.0119 0.1140 -0.0206 0.0399 0.1269 142. (0.00013) RY*( 4) C 13 s( 44.08%)p 1.23( 54.15%)d 0.04( 1.77%) 0.0000 0.0186 0.6374 0.1848 -0.0005 -0.0248 0.0041 -0.3638 0.0108 -0.6391 0.0444 0.1203 0.0163 -0.0162 0.0268 143. (0.00005) RY*( 5) C 13 s( 3.04%)p 2.52( 7.67%)d29.33( 89.29%) 144. (0.00003) RY*( 6) C 13 s( 3.98%)p 1.57( 6.24%)d22.57( 89.78%) 145. (0.00000) RY*( 7) C 13 s( 95.05%)p 0.02( 1.78%)d 0.03( 3.17%) 146. (0.00001) RY*( 8) C 13 s( 0.20%)p25.67( 5.02%)d99.99( 94.78%) 147. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 4.15%)d23.08( 95.84%) 148. (0.00001) RY*(10) C 13 s( 0.29%)p 3.73( 1.07%)d99.99( 98.65%) 149. (0.00103) RY*( 1) H 14 s(100.00%) -0.0012 1.0000 150. (0.00078) RY*( 1) H 15 s(100.00%) -0.0007 1.0000 151. (0.00097) RY*( 1) H 16 s(100.00%) -0.0009 1.0000 152. (0.00284) RY*( 1) C 17 s( 0.09%)p99.99( 91.18%)d96.81( 8.73%) 0.0000 -0.0031 0.0298 -0.0020 0.0093 0.3845 0.0082 0.4406 0.0138 0.7546 -0.0874 -0.1271 0.0776 -0.0584 0.2326 153. (0.00184) RY*( 2) C 17 s( 0.76%)p99.99( 88.09%)d14.76( 11.15%) -0.0000 -0.0012 0.0868 0.0042 0.0088 0.5312 -0.0150 -0.7528 0.0067 0.1781 0.1379 -0.0231 -0.1593 -0.2578 -0.0136 154. (0.00087) RY*( 3) C 17 s( 48.41%)p 1.01( 48.79%)d 0.06( 2.80%) -0.0000 -0.0173 0.6955 -0.0070 -0.0141 0.4848 -0.0036 0.3030 0.0071 -0.4010 0.0307 -0.0091 -0.0147 0.1043 -0.1261 155. (0.00018) RY*( 4) C 17 s( 46.84%)p 1.05( 49.23%)d 0.08( 3.93%) 0.0000 0.0189 0.6690 0.1434 0.0084 -0.5168 0.0068 -0.2486 -0.0092 0.4040 0.0648 -0.0337 0.0724 0.1629 -0.0468 156. (0.00009) RY*( 5) C 17 s( 2.12%)p 4.86( 10.29%)d41.36( 87.59%) 157. (0.00005) RY*( 6) C 17 s( 2.01%)p 3.44( 6.93%)d45.20( 91.06%) 158. (0.00003) RY*( 7) C 17 s( 2.24%)p 0.91( 2.04%)d42.69( 95.72%) 159. (0.00001) RY*( 8) C 17 s( 0.34%)p 3.08( 1.04%)d99.99( 98.62%) 160. (0.00001) RY*( 9) C 17 s( 1.32%)p 0.84( 1.11%)d74.02( 97.57%) 161. (0.00000) RY*(10) C 17 s( 95.94%)p 0.02( 1.47%)d 0.03( 2.60%) 162. (0.00093) RY*( 1) H 18 s(100.00%) -0.0009 1.0000 163. (0.00097) RY*( 1) H 19 s(100.00%) -0.0012 1.0000 164. (0.00075) RY*( 1) H 20 s(100.00%) -0.0008 1.0000 165. (0.00544) RY*( 1) C 21 s( 3.13%)p29.00( 90.73%)d 1.96( 6.14%) -0.0000 0.0042 0.1767 0.0062 -0.0124 -0.8842 0.0184 0.2958 0.0112 -0.1935 0.1652 0.1678 -0.0095 -0.0258 0.0723 166. (0.00514) RY*( 2) C 21 s( 0.55%)p99.99( 94.99%)d 8.09( 4.46%) 0.0000 0.0062 0.0721 0.0166 -0.0192 0.0342 -0.0019 0.5402 -0.0118 0.8102 0.0663 -0.0457 0.0840 -0.1325 0.1160 167. (0.00325) RY*( 3) C 21 s( 9.15%)p 9.28( 84.83%)d 0.66( 6.02%) -0.0000 -0.0095 0.3014 0.0225 0.0049 -0.2895 -0.0147 -0.7352 0.0044 0.4730 0.0872 -0.1008 0.0359 0.1754 0.1018 168. (0.00071) RY*( 4) C 21 s( 41.49%)p 0.08( 3.11%)d 1.34( 55.39%) 0.0000 0.0003 0.6441 0.0045 0.0104 0.1546 -0.0015 0.0327 -0.0072 -0.0774 0.1995 0.0350 0.2232 -0.2683 -0.6254 169. (0.00065) RY*( 5) C 21 s( 42.47%)p 0.17( 7.15%)d 1.19( 50.38%) 0.0000 0.0013 0.6515 -0.0154 0.0053 0.1871 -0.0127 0.1141 0.0026 -0.1526 -0.4249 0.1150 -0.1261 0.0708 0.5377 170. (0.00022) RY*( 6) C 21 s( 2.49%)p 2.61( 6.49%)d36.56( 91.02%) 0.0000 0.0032 0.1416 -0.0696 -0.0109 0.1421 -0.0176 0.2098 -0.0065 -0.0153 0.3993 -0.0121 -0.2260 0.8283 -0.1161 171. (0.00019) RY*( 7) C 21 s( 2.07%)p 2.48( 5.14%)d44.72( 92.79%) 0.0000 -0.0008 -0.0649 0.1286 -0.0044 -0.0128 0.0018 -0.0763 -0.0210 0.2120 -0.2606 0.7424 -0.4602 0.0145 -0.3112 172. (0.00009) RY*( 8) C 21 s( 53.77%)p 0.03( 1.54%)d 0.83( 44.70%) 173. (0.00006) RY*( 9) C 21 s( 25.59%)p 0.23( 5.88%)d 2.68( 68.52%) 174. (0.00002) RY*(10) C 21 s( 19.31%)p 0.01( 0.25%)d 4.17( 80.44%) 175. (0.00502) RY*( 1) C 22 s( 0.33%)p99.99( 91.35%)d24.89( 8.31%) 0.0000 -0.0081 0.0541 0.0187 -0.0304 -0.7420 -0.0021 -0.1842 -0.0151 -0.5726 -0.1193 -0.2171 0.0373 -0.1428 0.0026 176. (0.00266) RY*( 2) C 22 s( 0.02%)p99.99( 97.75%)d99.99( 2.23%) 0.0000 0.0131 0.0035 -0.0012 0.0145 -0.5346 -0.0209 0.6667 -0.0200 0.4962 -0.0902 -0.0522 -0.0461 0.0693 -0.0673 177. (0.00071) RY*( 3) C 22 s( 0.10%)p99.99( 46.56%)d99.99( 53.34%) 0.0000 0.0009 0.0311 -0.0068 -0.0029 0.2040 -0.0060 0.4897 0.0075 -0.4290 -0.0100 0.2835 0.0133 -0.3900 -0.5483 178. (0.00062) RY*( 4) C 22 s( 2.02%)p22.72( 45.99%)d25.68( 51.99%) -0.0000 -0.0007 0.1351 0.0445 0.0030 -0.2025 -0.0048 -0.4770 0.0026 0.4374 -0.2342 0.3959 -0.0714 -0.4607 -0.3015 179. (0.00035) RY*( 5) C 22 s( 97.17%)p 0.01( 0.65%)d 0.02( 2.18%) -0.0000 0.0038 0.9792 0.1136 0.0199 0.0492 -0.0018 0.0573 0.0096 -0.0171 0.0984 -0.0266 0.0224 0.0842 0.0621 180. (0.00012) RY*( 6) C 22 s( 1.63%)p 1.29( 2.11%)d58.96( 96.26%) 0.0000 0.0005 0.0251 0.1253 -0.0138 0.0793 0.0166 -0.1090 0.0134 -0.0473 -0.4209 -0.2162 -0.5169 0.4812 -0.4899 181. (0.00006) RY*( 7) C 22 s( 61.33%)p 0.03( 1.54%)d 0.61( 37.13%) 182. (0.00003) RY*( 8) C 22 s( 3.19%)p 1.96( 6.25%)d28.40( 90.57%) 183. (0.00001) RY*( 9) C 22 s( 33.46%)p 0.02( 0.73%)d 1.97( 65.81%) 184. (0.00001) RY*(10) C 22 s( 0.76%)p 9.53( 7.23%)d99.99( 92.01%) 185. (0.00530) RY*( 1) C 23 s( 0.39%)p99.99( 91.71%)d20.10( 7.90%) -0.0000 -0.0112 0.0563 0.0252 0.0033 -0.0252 -0.0264 -0.6293 -0.0282 -0.7204 -0.0283 0.0439 -0.1874 0.1650 -0.1181 186. (0.00339) RY*( 2) C 23 s( 0.36%)p99.99( 98.55%)d 3.07( 1.09%) 0.0000 -0.0007 0.0592 0.0075 -0.0436 0.9639 0.0084 -0.1856 -0.0093 0.1408 -0.0674 -0.0688 -0.0155 -0.0040 -0.0374 187. (0.00069) RY*( 3) C 23 s( 0.04%)p48.40( 1.74%)d99.99( 98.22%) -0.0000 -0.0002 0.0153 0.0113 -0.0030 -0.0300 -0.0079 -0.0965 0.0071 0.0841 0.6306 -0.5668 0.2572 0.3986 -0.1957 188. (0.00057) RY*( 4) C 23 s( 0.72%)p99.99( 87.65%)d16.15( 11.63%) 0.0000 0.0003 0.0841 0.0116 0.0017 0.2120 0.0010 0.6846 0.0018 -0.6023 0.1254 -0.0142 0.0800 -0.1061 -0.2876 189. (0.00038) RY*( 5) C 23 s( 98.20%)p 0.01( 1.13%)d 0.01( 0.67%) 0.0000 0.0037 0.9843 0.1148 0.0017 -0.0723 0.0145 -0.0191 0.0177 0.0720 -0.0030 0.0073 0.0306 -0.0393 0.0642 190. (0.00014) RY*( 6) C 23 s( 0.03%)p36.83( 1.12%)d99.99( 98.85%) -0.0000 0.0007 0.0055 0.0165 0.0259 -0.1013 -0.0048 0.0109 0.0049 -0.0086 -0.6327 -0.7207 -0.0242 -0.1247 -0.2295 191. (0.00006) RY*( 7) C 23 s( 54.35%)p 0.00( 0.12%)d 0.84( 45.53%) 192. (0.00001) RY*( 8) C 23 s( 26.16%)p 0.07( 1.82%)d 2.75( 72.02%) 193. (0.00001) RY*( 9) C 23 s( 17.60%)p 0.39( 6.82%)d 4.29( 75.58%) 194. (0.00000) RY*(10) C 23 s( 2.16%)p 4.41( 9.52%)d40.95( 88.33%) 195. (0.00504) RY*( 1) C 24 s( 0.54%)p99.99( 90.76%)d16.00( 8.70%) 0.0000 -0.0103 0.0677 0.0272 0.0320 0.8049 -0.0186 -0.4713 -0.0080 -0.1901 0.2011 0.1385 0.0311 -0.0917 0.1340 196. (0.00314) RY*( 2) C 24 s( 0.00%)p 1.00( 98.94%)d 0.01( 1.06%) -0.0000 0.0002 0.0065 0.0009 -0.0215 0.4542 -0.0221 0.4765 -0.0346 0.7442 0.0159 0.0551 -0.0496 0.0645 -0.0254 197. (0.00066) RY*( 3) C 24 s( 0.09%)p99.99( 75.29%)d99.99( 24.62%) -0.0000 0.0001 0.0291 0.0028 -0.0009 0.2345 -0.0006 0.6294 0.0014 -0.5494 -0.3222 0.2026 -0.1445 -0.0598 0.2774 198. (0.00064) RY*( 4) C 24 s( 0.02%)p99.99( 15.92%)d99.99( 84.07%) -0.0000 -0.0000 0.0129 0.0030 0.0024 0.1100 0.0075 0.2917 -0.0064 -0.2488 0.3630 -0.0121 0.2157 -0.2759 -0.7656 199. (0.00032) RY*( 5) C 24 s( 98.01%)p 0.00( 0.25%)d 0.02( 1.74%) -0.0000 0.0031 0.9843 0.1057 -0.0192 -0.0397 0.0119 -0.0080 0.0059 0.0164 -0.0697 -0.0574 -0.0332 0.0655 -0.0622 200. (0.00013) RY*( 6) C 24 s( 0.12%)p 9.01( 1.10%)d99.99( 98.78%) -0.0000 0.0000 0.0334 -0.0102 -0.0130 0.0450 -0.0127 0.0504 -0.0201 0.0754 -0.1805 -0.5233 0.4730 -0.6161 0.2797 201. (0.00005) RY*( 7) C 24 s( 50.69%)p 0.00( 0.14%)d 0.97( 49.17%) 202. (0.00001) RY*( 8) C 24 s( 0.71%)p11.84( 8.43%)d99.99( 90.85%) 203. (0.00000) RY*( 9) C 24 s( 5.85%)p 1.24( 7.27%)d14.86( 86.89%) 204. (0.00001) RY*(10) C 24 s( 43.98%)p 0.05( 2.07%)d 1.23( 53.95%) 205. (0.00522) RY*( 1) C 25 s( 0.28%)p99.99( 91.65%)d28.55( 8.07%) 0.0000 -0.0108 0.0465 0.0233 0.0327 0.7588 0.0047 0.1790 0.0211 0.5542 -0.1140 -0.2193 0.0394 -0.1343 0.0039 206. (0.00346) RY*( 2) C 25 s( 0.56%)p99.99( 98.37%)d 1.90( 1.07%) 0.0000 -0.0011 0.0743 0.0100 -0.0237 0.5409 0.0296 -0.6148 0.0251 -0.5578 -0.0571 -0.0265 -0.0496 0.0371 -0.0535 207. (0.00072) RY*( 3) C 25 s( 0.01%)p 1.00( 9.46%)d 9.57( 90.53%) 0.0000 -0.0002 -0.0057 0.0081 0.0025 -0.0741 0.0077 -0.2389 -0.0053 0.1788 0.2311 -0.4760 0.0241 0.6027 0.5114 208. (0.00055) RY*( 4) C 25 s( 1.97%)p40.21( 79.07%)d 9.64( 18.96%) -0.0000 0.0004 0.1392 0.0167 -0.0004 0.2166 0.0009 0.6842 -0.0052 -0.5251 -0.1363 -0.0340 -0.0866 0.1760 0.3625 209. (0.00039) RY*( 5) C 25 s( 96.73%)p 0.02( 2.21%)d 0.01( 1.06%) -0.0000 0.0034 0.9778 0.1064 -0.0170 -0.0922 -0.0063 -0.0559 -0.0140 0.0997 0.0620 0.0625 0.0092 0.0130 -0.0507 210. (0.00014) RY*( 6) C 25 s( 0.01%)p74.05( 1.09%)d99.99( 98.89%) -0.0000 0.0012 0.0009 0.0121 0.0140 -0.0606 -0.0176 0.0578 -0.0148 0.0564 -0.4393 -0.1868 -0.4918 0.4885 -0.5296 211. (0.00005) RY*( 7) C 25 s( 53.78%)p 0.00( 0.13%)d 0.86( 46.09%) 212. (0.00001) RY*( 8) C 25 s( 43.77%)p 0.02( 0.96%)d 1.26( 55.26%) 213. (0.00002) RY*( 9) C 25 s( 0.45%)p17.46( 7.82%)d99.99( 91.74%) 214. (0.00000) RY*(10) C 25 s( 2.44%)p 3.84( 9.40%)d36.06( 88.16%) 215. (0.00526) RY*( 1) C 26 s( 0.24%)p99.99( 91.77%)d33.89( 8.00%) 0.0000 -0.0068 0.0461 0.0137 -0.0059 -0.0043 0.0233 0.6221 0.0228 0.7277 -0.0351 0.0443 -0.1886 0.1579 -0.1274 216. (0.00272) RY*( 2) C 26 s( 0.20%)p99.99( 97.42%)d12.05( 2.38%) -0.0000 -0.0158 0.0381 0.0167 -0.0299 0.9264 0.0035 -0.2525 -0.0069 0.2264 0.0909 0.1093 -0.0100 -0.0129 0.0578 217. (0.00079) RY*( 3) C 26 s( 10.82%)p 7.97( 86.19%)d 0.28( 2.99%) -0.0000 -0.0028 0.3266 0.0388 0.0061 -0.3229 -0.0082 -0.6769 -0.0042 0.5471 0.0136 -0.0011 0.0557 -0.0207 -0.1619 218. (0.00065) RY*( 4) C 26 s( 3.01%)p 0.03( 0.09%)d32.21( 96.90%) -0.0000 0.0007 0.1710 0.0293 0.0050 -0.0187 0.0045 0.0047 -0.0080 -0.0196 -0.6547 0.5086 -0.2610 -0.4127 0.2081 219. (0.00043) RY*( 5) C 26 s( 83.94%)p 0.11( 9.57%)d 0.08( 6.49%) -0.0000 0.0050 0.9087 0.1170 0.0070 0.0603 -0.0192 0.2031 -0.0077 -0.2243 0.1304 -0.0685 0.0273 0.1549 0.1359 220. (0.00013) RY*( 6) C 26 s( 1.15%)p 2.01( 2.31%)d83.88( 96.54%) -0.0000 -0.0006 0.0417 0.0988 -0.0247 0.1481 0.0031 -0.0230 -0.0027 -0.0048 -0.5914 -0.7628 -0.0606 -0.0321 -0.1702 221. (0.00007) RY*( 7) C 26 s( 60.02%)p 0.02( 1.29%)d 0.64( 38.69%) 222. (0.00005) RY*( 8) C 26 s( 3.94%)p 0.84( 3.32%)d23.52( 92.74%) 223. (0.00003) RY*( 9) C 26 s( 12.26%)p 0.55( 6.79%)d 6.60( 80.95%) 224. (0.00001) RY*(10) C 26 s( 24.45%)p 0.06( 1.40%)d 3.03( 74.15%) 225. (0.00114) RY*( 1) H 27 s(100.00%) -0.0023 1.0000 226. (0.00102) RY*( 1) H 28 s(100.00%) -0.0018 1.0000 227. (0.00098) RY*( 1) H 29 s(100.00%) -0.0018 1.0000 228. (0.00102) RY*( 1) H 30 s(100.00%) -0.0018 1.0000 229. (0.00117) RY*( 1) H 31 s(100.00%) -0.0023 1.0000 230. (0.00171) RY*( 1) H 32 s(100.00%) -0.0034 1.0000 231. (0.00531) RY*( 1) C 33 s( 3.34%)p26.83( 89.64%)d 2.10( 7.02%) 0.0000 0.0062 0.1822 0.0129 0.0203 0.7895 0.0162 0.5001 -0.0046 -0.1492 -0.1925 0.1376 -0.0235 -0.0736 0.0907 232. (0.00511) RY*( 2) C 33 s( 0.01%)p99.99( 96.26%)d99.99( 3.73%) 0.0000 0.0024 -0.0012 0.0103 0.0126 -0.4420 -0.0112 0.4745 0.0133 -0.7360 0.0144 -0.0954 -0.0813 -0.1273 0.0720 233. (0.00318) RY*( 3) C 33 s( 6.30%)p13.91( 87.65%)d 0.96( 6.05%) -0.0000 -0.0073 0.2496 0.0259 -0.0047 0.2577 -0.0120 -0.6807 -0.0054 -0.5887 -0.0996 -0.1178 -0.0551 0.1462 0.1109 234. (0.00068) RY*( 4) C 33 s( 17.40%)p 0.04( 0.78%)d 4.70( 81.81%) -0.0000 -0.0004 0.4171 0.0055 -0.0082 -0.0799 0.0023 -0.0173 0.0074 0.0317 -0.3340 -0.1297 -0.0765 -0.3016 -0.7701 235. (0.00063) RY*( 5) C 33 s( 69.43%)p 0.10( 6.89%)d 0.34( 23.68%) 0.0000 0.0005 0.8331 -0.0142 -0.0094 -0.1882 -0.0116 0.0607 -0.0023 0.1721 0.3224 0.1753 -0.0472 -0.0105 0.3159 236. (0.00021) RY*( 6) C 33 s( 2.37%)p 2.17( 5.14%)d39.06( 92.50%) 0.0000 0.0018 0.1474 -0.0442 0.0117 -0.1393 -0.0186 0.1768 0.0090 -0.0108 -0.3305 0.0825 0.2948 0.8383 -0.1387 237. (0.00018) RY*( 7) C 33 s( 2.42%)p 2.49( 6.02%)d37.78( 91.55%) 0.0000 -0.0014 -0.0760 0.1358 0.0028 0.0166 0.0042 -0.1033 0.0196 -0.2211 0.2933 0.7476 0.4109 -0.1099 -0.2995 238. (0.00009) RY*( 8) C 33 s( 48.49%)p 0.04( 1.85%)d 1.02( 49.65%) 239. (0.00006) RY*( 9) C 33 s( 30.58%)p 0.18( 5.65%)d 2.08( 63.77%) 240. (0.00002) RY*(10) C 33 s( 19.67%)p 0.01( 0.24%)d 4.07( 80.09%) 241. (0.00503) RY*( 1) C 34 s( 0.33%)p99.99( 91.43%)d25.20( 8.25%) -0.0000 -0.0079 0.0536 0.0182 0.0316 0.7788 -0.0033 -0.2482 0.0124 0.4950 0.1380 -0.1909 -0.0313 -0.1593 0.0247 242. (0.00263) RY*( 2) C 34 s( 0.02%)p99.99( 97.66%)d99.99( 2.32%) 0.0000 0.0134 0.0047 -0.0028 -0.0126 0.5095 -0.0224 0.7045 0.0189 -0.4687 0.1003 -0.0550 0.0445 0.0726 -0.0533 243. (0.00072) RY*( 3) C 34 s( 0.04%)p99.99( 46.64%)d99.99( 53.32%) 0.0000 0.0010 0.0197 -0.0059 0.0028 -0.1626 -0.0054 0.4489 -0.0081 0.4882 -0.0038 0.2367 0.1178 -0.3699 -0.5713 244. (0.00063) RY*( 4) C 34 s( 3.46%)p13.14( 45.42%)d14.79( 51.12%) 0.0000 -0.0005 0.1792 0.0496 -0.0043 0.1566 -0.0043 -0.4323 -0.0033 -0.4926 0.2073 0.4046 0.1476 -0.4123 -0.3358 245. (0.00035) RY*( 5) C 34 s( 95.61%)p 0.01( 1.31%)d 0.03( 3.09%) 0.0000 0.0042 0.9698 0.1247 -0.0205 -0.0587 -0.0015 0.0820 -0.0079 0.0490 -0.1203 -0.0665 -0.0386 0.0680 0.0766 246. (0.00012) RY*( 6) C 34 s( 1.80%)p 1.22( 2.19%)d53.34( 96.01%) -0.0000 0.0005 0.0385 0.1285 0.0127 -0.0822 0.0173 -0.1127 -0.0130 0.0427 0.4664 -0.2797 0.5045 0.5166 -0.3781 247. (0.00006) RY*( 7) C 34 s( 61.12%)p 0.03( 1.60%)d 0.61( 37.28%) 248. (0.00004) RY*( 8) C 34 s( 3.26%)p 1.79( 5.82%)d27.87( 90.91%) 249. (0.00001) RY*( 9) C 34 s( 28.46%)p 0.05( 1.46%)d 2.46( 70.08%) 250. (0.00001) RY*(10) C 34 s( 5.93%)p 1.12( 6.62%)d14.75( 87.45%) 251. (0.00528) RY*( 1) C 35 s( 0.35%)p99.99( 91.71%)d22.46( 7.94%) -0.0000 -0.0109 0.0531 0.0244 -0.0012 0.0683 -0.0289 -0.6962 0.0258 0.6528 0.0374 0.0208 0.1848 0.1864 -0.0930 252. (0.00340) RY*( 2) C 35 s( 0.41%)p99.99( 98.50%)d 2.65( 1.09%) -0.0000 -0.0007 0.0636 0.0083 0.0443 -0.9743 0.0075 -0.1624 0.0066 -0.0854 0.0748 -0.0656 0.0168 -0.0070 -0.0263 253. (0.00068) RY*( 3) C 35 s( 0.14%)p 1.24( 0.17%)d99.99( 99.69%) 0.0000 -0.0002 0.0322 0.0186 0.0021 0.0075 -0.0069 -0.0265 -0.0083 -0.0289 -0.6029 -0.6782 -0.2149 0.3076 -0.1808 254. (0.00057) RY*( 4) C 35 s( 1.06%)p83.72( 89.01%)d 9.33( 9.92%) 0.0000 0.0004 0.1023 0.0126 -0.0023 -0.1554 0.0021 0.6311 -0.0011 0.6838 -0.0636 0.0099 0.0098 -0.1448 -0.2721 255. (0.00039) RY*( 5) C 35 s( 97.71%)p 0.02( 1.47%)d 0.01( 0.82%) 0.0000 0.0036 0.9824 0.1097 -0.0034 0.0750 0.0162 -0.0276 -0.0161 -0.0884 0.0149 0.0187 -0.0411 -0.0425 0.0642 256. (0.00014) RY*( 6) C 35 s( 0.05%)p21.87( 1.11%)d99.99( 98.84%) 0.0000 0.0008 -0.0051 0.0219 -0.0263 0.1012 -0.0044 0.0097 -0.0032 0.0010 0.7015 -0.6712 0.0278 -0.1660 -0.1326 257. (0.00005) RY*( 7) C 35 s( 54.59%)p 0.00( 0.13%)d 0.83( 45.27%) 258. (0.00001) RY*( 8) C 35 s( 23.75%)p 0.09( 2.08%)d 3.12( 74.16%) 259. (0.00002) RY*( 9) C 35 s( 21.92%)p 0.28( 6.04%)d 3.29( 72.04%) 260. (0.00000) RY*(10) C 35 s( 0.02%)p99.99( 9.94%)d99.99( 90.04%) 261. (0.00505) RY*( 1) C 36 s( 0.52%)p99.99( 90.75%)d16.64( 8.72%) -0.0000 -0.0102 0.0664 0.0270 -0.0318 -0.7928 -0.0192 -0.4862 0.0085 0.2028 -0.2151 0.1398 -0.0298 -0.0891 0.1121 262. (0.00315) RY*( 2) C 36 s( 0.00%)p 1.00( 98.96%)d 0.01( 1.04%) 0.0000 0.0003 0.0043 0.0003 0.0236 -0.5025 -0.0256 0.5421 0.0309 -0.6641 -0.0181 0.0447 0.0472 0.0728 -0.0239 263. (0.00066) RY*( 3) C 36 s( 0.09%)p99.99( 45.04%)d99.99( 54.87%) 0.0000 0.0001 0.0289 0.0043 0.0017 -0.1472 -0.0031 0.4459 -0.0040 0.4795 0.4174 0.2951 0.0835 0.0771 0.5239 264. (0.00062) RY*( 4) C 36 s( 0.04%)p99.99( 46.07%)d99.99( 53.89%) 0.0000 0.0001 0.0203 0.0023 -0.0013 -0.1516 0.0061 0.4544 0.0064 0.4808 -0.2292 -0.0200 -0.0053 -0.2929 -0.6326 265. (0.00031) RY*( 5) C 36 s( 98.07%)p 0.00( 0.24%)d 0.02( 1.69%) 0.0000 0.0031 0.9847 0.1055 0.0194 0.0350 0.0118 -0.0065 -0.0055 -0.0247 0.0795 -0.0764 0.0203 0.0453 -0.0474 266. (0.00013) RY*( 6) C 36 s( 0.00%)p 1.00( 1.09%)d90.74( 98.91%) 0.0000 0.0001 0.0051 -0.0045 0.0137 -0.0492 -0.0149 0.0544 0.0181 -0.0692 0.1994 -0.4351 -0.4592 -0.6923 0.2643 267. (0.00005) RY*( 7) C 36 s( 50.62%)p 0.00( 0.14%)d 0.97( 49.24%) 268. (0.00001) RY*( 8) C 36 s( 47.98%)p 0.01( 0.27%)d 1.08( 51.76%) 269. (0.00001) RY*( 9) C 36 s( 0.74%)p11.40( 8.43%)d99.99( 90.83%) 270. (0.00001) RY*(10) C 36 s( 1.95%)p 4.72( 9.18%)d45.68( 88.88%) 271. (0.00522) RY*( 1) C 37 s( 0.30%)p99.99( 91.71%)d27.01( 7.99%) -0.0000 -0.0109 0.0477 0.0238 -0.0341 -0.7971 0.0063 0.2335 -0.0178 -0.4750 0.1319 -0.1946 -0.0355 -0.1512 0.0232 272. (0.00343) RY*( 2) C 37 s( 0.54%)p99.99( 98.38%)d 2.02( 1.09%) 0.0000 -0.0007 0.0726 0.0102 0.0214 -0.5019 0.0319 -0.6680 -0.0240 0.5325 0.0634 -0.0304 0.0499 0.0411 -0.0419 273. (0.00072) RY*( 3) C 37 s( 0.01%)p 1.00( 10.99%)d 8.10( 89.00%) 0.0000 -0.0002 -0.0025 0.0090 -0.0020 0.0635 0.0069 -0.2354 0.0061 -0.2244 -0.2012 -0.4710 -0.1498 0.5567 0.5435 274. (0.00055) RY*( 4) C 37 s( 1.34%)p58.24( 78.07%)d15.36( 20.59%) 0.0000 0.0003 0.1148 0.0150 0.0004 -0.1723 0.0008 0.6229 0.0051 0.6024 0.1350 -0.0024 0.0002 0.1955 0.3866 275. (0.00039) RY*( 5) C 37 s( 97.43%)p 0.02( 1.69%)d 0.01( 0.88%) 0.0000 0.0035 0.9809 0.1103 0.0179 0.0812 -0.0074 -0.0307 0.0121 -0.0941 -0.0571 0.0498 0.0086 0.0166 -0.0516 276. (0.00014) RY*( 6) C 37 s( 0.01%)p86.99( 1.10%)d99.99( 98.88%) -0.0000 0.0009 -0.0046 0.0103 -0.0128 0.0562 -0.0188 0.0640 0.0142 -0.0553 0.4865 -0.2357 0.4896 0.5237 -0.4274 277. (0.00005) RY*( 7) C 37 s( 53.58%)p 0.00( 0.14%)d 0.86( 46.28%) 278. (0.00001) RY*( 8) C 37 s( 40.63%)p 0.05( 2.15%)d 1.41( 57.22%) 279. (0.00001) RY*( 9) C 37 s( 1.33%)p 5.28( 7.02%)d68.89( 91.65%) 280. (0.00000) RY*(10) C 37 s( 4.85%)p 1.84( 8.91%)d17.80( 86.24%) 281. (0.00525) RY*( 1) C 38 s( 0.30%)p99.99( 91.63%)d27.12( 8.08%) 0.0000 -0.0072 0.0519 0.0151 0.0044 -0.0532 0.0257 0.6865 -0.0211 -0.6640 0.0440 0.0227 0.1909 0.1785 -0.0999 282. (0.00270) RY*( 2) C 38 s( 0.11%)p99.99( 97.58%)d20.78( 2.31%) -0.0000 -0.0148 0.0262 0.0144 0.0307 -0.9409 0.0029 -0.2391 0.0053 -0.1795 -0.0991 0.1061 0.0038 -0.0067 0.0446 283. (0.00079) RY*( 3) C 38 s( 10.76%)p 8.03( 86.46%)d 0.26( 2.78%) -0.0000 -0.0021 0.3254 0.0417 -0.0058 0.2803 -0.0083 -0.6225 0.0043 -0.6312 -0.0160 -0.0174 -0.0249 -0.0241 -0.1614 284. (0.00066) RY*( 4) C 38 s( 3.76%)p 0.03( 0.11%)d25.58( 96.13%) -0.0000 0.0008 0.1907 0.0347 -0.0041 0.0159 0.0033 0.0061 0.0090 0.0269 0.6183 0.6216 0.2156 -0.3366 0.1812 285. (0.00042) RY*( 5) C 38 s( 83.23%)p 0.11( 9.42%)d 0.09( 7.35%) -0.0000 0.0045 0.9046 0.1184 -0.0055 -0.0565 -0.0198 0.1732 0.0070 0.2461 -0.1317 -0.1001 -0.0624 0.1523 0.1381 286. (0.00013) RY*( 6) C 38 s( 1.02%)p 2.21( 2.26%)d94.69( 96.72%) 0.0000 -0.0006 0.0285 0.0970 0.0250 -0.1447 0.0033 -0.0304 0.0012 0.0104 0.6684 -0.7111 0.0498 -0.0767 -0.0792 287. (0.00007) RY*( 7) C 38 s( 64.37%)p 0.02( 1.33%)d 0.53( 34.30%) 288. (0.00005) RY*( 8) C 38 s( 2.15%)p 1.46( 3.13%)d44.13( 94.72%) 289. (0.00003) RY*( 9) C 38 s( 7.73%)p 0.90( 6.94%)d11.03( 85.33%) 290. (0.00001) RY*(10) C 38 s( 26.59%)p 0.05( 1.29%)d 2.71( 72.12%) 291. (0.00114) RY*( 1) H 39 s(100.00%) -0.0023 1.0000 292. (0.00101) RY*( 1) H 40 s(100.00%) -0.0018 1.0000 293. (0.00097) RY*( 1) H 41 s(100.00%) -0.0018 1.0000 294. (0.00102) RY*( 1) H 42 s(100.00%) -0.0018 1.0000 295. (0.00120) RY*( 1) H 43 s(100.00%) -0.0022 1.0000 296. (0.00167) RY*( 1) H 44 s(100.00%) -0.0033 1.0000 297. (0.01349) BD*( 1) C 1 - C 2 ( 50.03%) 0.7073* C 1 s( 24.19%)p 3.13( 75.76%)d 0.00( 0.05%) 0.0000 0.4919 -0.0005 0.0003 0.6571 -0.0021 -0.1795 -0.0138 0.5416 -0.0064 -0.0025 0.0185 -0.0019 0.0111 0.0027 ( 49.97%) -0.7069* C 2 s( 24.63%)p 3.06( 75.33%)d 0.00( 0.05%) 0.0000 0.4963 -0.0010 0.0004 -0.6559 0.0022 -0.1402 -0.0142 -0.5506 0.0070 0.0009 0.0185 0.0006 0.0110 0.0030 298. (0.02992) BD*( 1) C 1 - C 4 ( 49.55%) 0.7039* C 1 s( 24.48%)p 3.08( 75.48%)d 0.00( 0.05%) -0.0002 -0.4947 -0.0053 -0.0008 0.1620 0.0071 -0.8529 0.0028 -0.0300 0.0135 0.0028 0.0002 -0.0038 0.0183 0.0098 ( 50.45%) -0.7103* C 4 s( 23.12%)p 3.32( 76.82%)d 0.00( 0.06%) -0.0001 -0.4807 0.0094 0.0002 0.0993 0.0144 0.8575 -0.0071 0.1504 0.0165 -0.0005 -0.0001 -0.0053 0.0199 0.0116 299. (0.03185) BD*( 1) C 1 - C 33 ( 50.48%) 0.7105* C 1 s( 28.43%)p 2.52( 71.53%)d 0.00( 0.04%) 0.0002 0.5329 -0.0179 0.0010 -0.6883 -0.0035 -0.4471 -0.0159 0.2027 -0.0155 0.0163 -0.0082 -0.0029 0.0072 -0.0073 ( 49.52%) -0.7037* C 33 s( 30.72%)p 2.25( 69.25%)d 0.00( 0.02%) -0.0001 0.5542 0.0094 -0.0019 0.6896 -0.0165 0.4292 -0.0203 -0.1793 0.0002 0.0113 -0.0038 -0.0051 0.0059 -0.0068 300. (0.02025) BD*( 1) C 1 - H 44 ( 37.27%) 0.6105* C 1 s( 22.86%)p 3.37( 77.08%)d 0.00( 0.06%) -0.0003 0.4780 0.0096 -0.0014 0.2593 -0.0107 -0.1992 -0.0102 -0.8146 0.0068 -0.0015 -0.0118 0.0081 0.0012 0.0200 ( 62.73%) -0.7920* H 44 s(100.00%) 1.0000 0.0033 301. (0.03040) BD*( 1) C 2 - C 3 ( 49.58%) 0.7042* C 2 s( 24.07%)p 3.15( 75.88%)d 0.00( 0.05%) -0.0002 -0.4906 -0.0060 -0.0008 -0.1952 -0.0058 -0.8488 0.0024 0.0067 -0.0129 -0.0053 0.0003 0.0027 0.0179 0.0102 ( 50.42%) -0.7100* C 3 s( 23.03%)p 3.34( 76.92%)d 0.00( 0.06%) -0.0001 -0.4798 0.0093 0.0001 -0.0511 -0.0136 0.8658 -0.0047 -0.1286 -0.0160 -0.0020 0.0002 0.0043 0.0200 0.0116 302. (0.03236) BD*( 1) C 2 - C 21 ( 50.51%) 0.7107* C 2 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.04%) 0.0002 0.5324 -0.0180 0.0011 0.6758 0.0021 -0.4648 -0.0184 -0.2064 0.0138 -0.0161 -0.0083 0.0028 0.0070 -0.0075 ( 49.49%) -0.7035* C 21 s( 30.68%)p 2.26( 69.30%)d 0.00( 0.02%) -0.0001 0.5538 0.0099 -0.0020 -0.6961 0.0147 0.4218 -0.0222 0.1728 -0.0018 -0.0115 -0.0036 0.0050 0.0062 -0.0063 303. (0.02006) BD*( 1) C 2 - H 32 ( 37.20%) 0.6099* C 2 s( 22.89%)p 3.37( 77.05%)d 0.00( 0.06%) 0.0003 -0.4783 -0.0096 0.0015 0.2723 -0.0084 0.2073 0.0106 -0.8082 0.0083 -0.0015 0.0122 0.0081 -0.0012 -0.0198 ( 62.80%) -0.7925* H 32 s(100.00%) -1.0000 -0.0034 304. (0.03693) BD*( 1) C 3 - C 4 ( 49.95%) 0.7067* C 3 s( 24.61%)p 3.06( 75.33%)d 0.00( 0.05%) -0.0001 -0.4961 0.0079 0.0005 0.7590 -0.0118 -0.1734 -0.0234 0.3827 -0.0058 0.0011 -0.0162 0.0010 -0.0155 0.0047 ( 50.05%) -0.7075* C 4 s( 24.35%)p 3.11( 75.60%)d 0.00( 0.05%) -0.0002 -0.4933 0.0090 0.0005 -0.7672 0.0100 -0.1195 -0.0239 -0.3904 0.0045 0.0005 -0.0163 -0.0002 -0.0155 0.0047 305. (0.01999) BD*( 1) C 3 - C 13 ( 49.14%) 0.7010* C 3 s( 26.15%)p 2.82( 73.80%)d 0.00( 0.04%) 0.0000 -0.5113 -0.0103 -0.0007 -0.0422 -0.0068 -0.3985 -0.0075 -0.7598 0.0004 -0.0023 -0.0014 -0.0143 0.0026 -0.0142 ( 50.86%) -0.7132* C 13 s( 29.65%)p 2.37( 70.31%)d 0.00( 0.04%) -0.0004 -0.5445 0.0056 -0.0027 0.0783 -0.0013 0.3856 0.0020 0.7405 0.0013 -0.0009 -0.0026 -0.0140 0.0034 -0.0136 306. (0.01920) BD*( 1) C 3 - C 17 ( 48.91%) 0.6993* C 3 s( 26.13%)p 2.83( 73.83%)d 0.00( 0.04%) 0.0001 -0.5112 -0.0065 -0.0004 -0.6471 -0.0036 -0.2458 -0.0091 0.5089 -0.0060 -0.0079 0.0159 0.0048 -0.0088 -0.0011 ( 51.09%) -0.7148* C 17 s( 28.96%)p 2.45( 71.00%)d 0.00( 0.04%) -0.0004 -0.5381 0.0049 -0.0026 0.6438 0.0013 0.2644 -0.0009 -0.4750 -0.0044 -0.0082 0.0157 0.0062 -0.0089 0.0005 307. (0.01925) BD*( 1) C 4 - C 5 ( 48.87%) 0.6990* C 4 s( 26.31%)p 2.80( 73.65%)d 0.00( 0.04%) 0.0001 -0.5129 -0.0076 -0.0004 0.6328 0.0049 -0.2710 -0.0092 -0.5123 0.0066 0.0084 0.0158 -0.0055 -0.0077 -0.0016 ( 51.13%) -0.7151* C 5 s( 29.04%)p 2.44( 70.91%)d 0.00( 0.04%) -0.0004 -0.5389 0.0052 -0.0026 -0.6249 -0.0010 0.2824 -0.0009 0.4887 0.0051 0.0088 0.0156 -0.0069 -0.0080 -0.0000 308. (0.02010) BD*( 1) C 4 - C 9 ( 49.09%) 0.7007* C 4 s( 26.15%)p 2.82( 73.81%)d 0.00( 0.04%) 0.0000 -0.5112 -0.0101 -0.0007 0.0127 0.0090 -0.4194 -0.0074 0.7496 -0.0009 0.0017 0.0003 0.0149 0.0032 -0.0135 ( 50.91%) -0.7135* C 9 s( 29.49%)p 2.39( 70.47%)d 0.00( 0.04%) -0.0004 -0.5430 0.0053 -0.0027 -0.0334 0.0034 0.4159 0.0024 -0.7284 -0.0010 0.0002 -0.0010 0.0148 0.0040 -0.0130 309. (0.00718) BD*( 1) C 5 - H 6 ( 38.20%) 0.6181* C 5 s( 23.36%)p 3.28( 76.58%)d 0.00( 0.06%) 0.0001 -0.4833 -0.0008 0.0007 -0.1365 0.0179 -0.8344 0.0005 -0.2249 -0.0083 -0.0065 -0.0019 -0.0101 0.0198 0.0103 ( 61.80%) -0.7861* H 6 s(100.00%) -1.0000 -0.0010 310. (0.00761) BD*( 1) C 5 - H 7 ( 37.95%) 0.6160* C 5 s( 23.67%)p 3.22( 76.27%)d 0.00( 0.06%) -0.0000 0.4865 0.0004 -0.0007 -0.7655 -0.0066 -0.0441 0.0088 -0.4175 0.0175 0.0017 0.0182 0.0006 0.0166 -0.0043 ( 62.05%) -0.7877* H 7 s(100.00%) 1.0000 0.0012 311. (0.00653) BD*( 1) C 5 - H 8 ( 38.13%) 0.6175* C 5 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) -0.0001 0.4885 0.0022 -0.0007 -0.0613 -0.0180 -0.4703 0.0126 0.7316 0.0044 0.0017 -0.0025 -0.0198 -0.0064 0.0139 ( 61.87%) -0.7866* H 8 s(100.00%) 1.0000 0.0008 312. (0.00684) BD*( 1) C 9 - H 10 ( 38.33%) 0.6191* C 9 s( 23.98%)p 3.17( 75.96%)d 0.00( 0.06%) 0.0001 -0.4897 -0.0015 0.0007 -0.5768 0.0097 0.3158 -0.0133 0.5716 0.0132 0.0099 0.0189 -0.0109 -0.0064 -0.0044 ( 61.67%) -0.7853* H 10 s(100.00%) -1.0000 -0.0007 313. (0.00669) BD*( 1) C 9 - H 11 ( 38.39%) 0.6196* C 9 s( 23.29%)p 3.29( 76.64%)d 0.00( 0.06%) -0.0000 0.4826 0.0001 -0.0008 -0.7967 0.0081 -0.0601 0.0103 -0.3573 -0.0141 0.0027 0.0168 0.0017 0.0178 -0.0061 ( 61.61%) -0.7849* H 11 s(100.00%) 1.0000 0.0009 314. (0.00713) BD*( 1) C 9 - H 12 ( 38.30%) 0.6189* C 9 s( 23.18%)p 3.31( 76.76%)d 0.00( 0.06%) 0.0000 -0.4814 -0.0017 0.0007 -0.1742 0.0040 -0.8502 -0.0030 -0.1188 0.0185 -0.0080 -0.0012 -0.0063 0.0198 0.0122 ( 61.70%) -0.7855* H 12 s(100.00%) -1.0000 -0.0011 315. (0.00737) BD*( 1) C 13 - H 14 ( 38.28%) 0.6187* C 13 s( 23.21%)p 3.31( 76.72%)d 0.00( 0.06%) 0.0000 -0.4818 -0.0014 0.0008 0.0940 -0.0031 -0.8663 -0.0014 0.0872 -0.0181 0.0039 -0.0004 0.0043 0.0212 0.0127 ( 61.72%) -0.7856* H 14 s(100.00%) -1.0000 -0.0012 316. (0.00687) BD*( 1) C 13 - H 15 ( 38.32%) 0.6190* C 13 s( 23.84%)p 3.19( 76.09%)d 0.00( 0.06%) -0.0001 0.4883 0.0012 -0.0007 -0.5999 0.0099 -0.2796 0.0124 0.5679 0.0127 0.0090 -0.0197 -0.0098 0.0076 0.0043 ( 61.68%) -0.7854* H 15 s(100.00%) 1.0000 0.0007 317. (0.00678) BD*( 1) C 13 - H 16 ( 38.41%) 0.6198* C 13 s( 23.24%)p 3.30( 76.70%)d 0.00( 0.07%) 0.0000 -0.4821 -0.0009 0.0008 -0.7900 0.0067 0.1474 -0.0111 -0.3474 -0.0148 0.0065 -0.0164 0.0034 -0.0170 0.0064 ( 61.59%) -0.7848* H 16 s(100.00%) -1.0000 -0.0009 318. (0.00711) BD*( 1) C 17 - H 18 ( 38.23%) 0.6183* C 17 s( 23.19%)p 3.31( 76.74%)d 0.00( 0.06%) 0.0001 -0.4816 -0.0007 0.0007 0.0806 -0.0178 -0.8534 0.0014 0.1793 0.0089 0.0038 -0.0010 0.0079 0.0211 0.0113 ( 61.77%) -0.7859* H 18 s(100.00%) -1.0000 -0.0009 319. (0.00755) BD*( 1) C 17 - H 19 ( 37.85%) 0.6152* C 17 s( 23.78%)p 3.20( 76.16%)d 0.00( 0.06%) 0.0000 -0.4876 -0.0006 0.0007 -0.7597 -0.0075 0.1168 -0.0089 -0.4128 0.0174 0.0046 -0.0179 0.0021 -0.0163 0.0045 ( 62.15%) -0.7884* H 19 s(100.00%) -1.0000 -0.0012 320. (0.00673) BD*( 1) C 17 - H 20 ( 38.15%) 0.6176* C 17 s( 24.00%)p 3.16( 75.93%)d 0.00( 0.06%) -0.0000 0.4899 0.0017 -0.0007 0.0294 0.0189 -0.4326 0.0116 -0.7555 -0.0039 -0.0009 -0.0014 0.0188 -0.0055 0.0157 ( 61.85%) -0.7865* H 20 s(100.00%) 1.0000 0.0008 321. (0.02807) BD*( 1) C 21 - C 22 ( 49.13%) 0.7009* C 21 s( 34.96%)p 1.86( 65.00%)d 0.00( 0.03%) 0.0002 -0.5913 0.0080 -0.0014 0.0012 0.0167 0.5289 0.0057 0.6081 0.0129 0.0021 0.0016 -0.0164 0.0065 -0.0054 ( 50.87%) -0.7132* C 22 s( 36.35%)p 1.75( 63.61%)d 0.00( 0.04%) 0.0000 -0.6029 0.0058 -0.0036 0.0550 0.0204 -0.5488 -0.0078 -0.5757 -0.0031 -0.0001 -0.0012 -0.0178 0.0068 -0.0057 322. (0.33965) BD*( 2) C 21 - C 22 ( 50.82%) 0.7129* C 21 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0032 0.0075 0.0006 0.2859 0.0018 0.7240 -0.0056 -0.6272 0.0017 0.0039 -0.0105 0.0019 0.0145 0.0131 ( 49.18%) -0.7013* C 22 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0058 0.0024 0.0004 0.2719 0.0008 0.7122 -0.0019 -0.6468 -0.0001 0.0113 -0.0028 0.0045 -0.0042 -0.0179 323. (0.02690) BD*( 1) C 21 - C 26 ( 49.18%) 0.7013* C 21 s( 34.33%)p 1.91( 65.63%)d 0.00( 0.04%) 0.0002 -0.5859 0.0038 -0.0009 -0.6579 -0.0024 -0.1309 -0.0061 -0.4539 -0.0166 -0.0025 -0.0144 -0.0032 -0.0115 0.0016 ( 50.82%) -0.7128* C 26 s( 36.36%)p 1.75( 63.60%)d 0.00( 0.04%) -0.0000 -0.6030 0.0041 -0.0039 0.6684 0.0159 0.0880 -0.0076 0.4256 -0.0081 -0.0033 -0.0157 -0.0045 -0.0107 -0.0004 324. (0.01883) BD*( 1) C 22 - C 23 ( 49.74%) 0.7052* C 22 s( 36.14%)p 1.77( 63.83%)d 0.00( 0.04%) 0.0001 -0.6010 0.0129 0.0009 -0.6626 -0.0007 0.4082 0.0254 0.1764 0.0297 0.0134 0.0035 -0.0030 -0.0101 0.0091 ( 50.26%) -0.7090* C 23 s( 36.32%)p 1.75( 63.64%)d 0.00( 0.04%) 0.0001 -0.6026 0.0097 -0.0012 0.6862 0.0319 -0.3775 0.0088 -0.1463 0.0228 0.0149 0.0069 -0.0064 -0.0065 0.0076 325. (0.01852) BD*( 1) C 22 - H 31 ( 38.23%) 0.6183* C 22 s( 27.49%)p 2.64( 72.47%)d 0.00( 0.04%) -0.0004 0.5241 0.0148 -0.0022 -0.6945 0.0204 -0.1547 -0.0031 -0.4669 0.0087 0.0054 0.0161 0.0051 0.0111 -0.0008 ( 61.77%) -0.7860* H 31 s(100.00%) 1.0000 0.0023 326. (0.02010) BD*( 1) C 23 - C 24 ( 50.00%) 0.7071* C 23 s( 36.10%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0000 -0.6007 0.0096 -0.0008 -0.6769 -0.0335 -0.1155 0.0202 -0.4068 0.0091 -0.0053 -0.0154 -0.0056 -0.0100 0.0003 ( 50.00%) -0.7071* C 24 s( 36.13%)p 1.77( 63.83%)d 0.00( 0.04%) 0.0001 -0.6010 0.0095 -0.0008 0.6411 -0.0018 0.1521 0.0269 0.4501 0.0302 -0.0024 -0.0144 -0.0029 -0.0131 0.0031 327. (0.33214) BD*( 2) C 23 - C 24 ( 50.35%) 0.7096* C 23 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0019 0.0005 0.0003 0.2611 -0.0027 0.7246 -0.0061 -0.6373 0.0051 0.0101 -0.0015 0.0050 -0.0058 -0.0190 ( 49.65%) -0.7046* C 24 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0004 0.0003 -0.0000 0.2681 -0.0026 0.7301 -0.0067 -0.6281 0.0061 -0.0148 0.0133 -0.0053 -0.0099 0.0032 328. (0.01655) BD*( 1) C 23 - H 30 ( 38.23%) 0.6183* C 23 s( 27.57%)p 2.63( 72.38%)d 0.00( 0.04%) -0.0003 0.5248 0.0156 -0.0017 0.0140 -0.0003 -0.5637 0.0155 -0.6367 0.0175 -0.0009 -0.0001 0.0186 -0.0074 0.0066 ( 61.77%) -0.7859* H 30 s(100.00%) 1.0000 0.0018 329. (0.02011) BD*( 1) C 24 - C 25 ( 50.07%) 0.7076* C 24 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0001 0.6003 -0.0096 0.0008 0.0121 0.0335 0.5179 0.0060 0.6076 0.0218 -0.0031 -0.0023 0.0177 -0.0066 0.0059 ( 49.93%) -0.7066* C 25 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) -0.0000 0.6005 -0.0099 0.0008 0.0614 0.0349 -0.5220 -0.0192 -0.6009 -0.0075 0.0004 0.0016 0.0174 -0.0059 0.0077 330. (0.01702) BD*( 1) C 24 - H 29 ( 38.23%) 0.6183* C 24 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.04%) 0.0003 -0.5272 -0.0155 0.0014 -0.7176 0.0197 0.4173 -0.0114 0.1784 -0.0044 0.0149 0.0056 -0.0045 -0.0088 0.0089 ( 61.77%) -0.7860* H 29 s(100.00%) -1.0000 -0.0018 331. (0.01922) BD*( 1) C 25 - C 26 ( 50.25%) 0.7089* C 25 s( 36.20%)p 1.76( 63.76%)d 0.00( 0.04%) -0.0001 0.6016 -0.0098 0.0011 -0.6651 0.0005 0.3991 0.0253 0.1853 0.0308 -0.0135 -0.0032 0.0032 0.0108 -0.0093 ( 49.75%) -0.7053* C 26 s( 36.43%)p 1.74( 63.53%)d 0.00( 0.04%) -0.0001 0.6034 -0.0145 -0.0002 0.6845 0.0324 -0.3807 0.0062 -0.1421 0.0221 -0.0143 -0.0066 0.0056 0.0067 -0.0073 332. (0.32665) BD*( 2) C 25 - C 26 ( 50.51%) 0.7107* C 25 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0005 0.0004 0.0001 0.2733 -0.0016 0.7399 -0.0054 -0.6142 0.0048 -0.0153 0.0124 -0.0063 -0.0089 0.0059 ( 49.49%) -0.7035* C 26 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0043 0.0036 0.0004 0.2875 0.0006 0.7378 -0.0038 -0.6103 0.0011 0.0039 -0.0103 -0.0005 0.0131 0.0138 333. (0.01676) BD*( 1) C 25 - H 28 ( 38.21%) 0.6181* C 25 s( 27.72%)p 2.61( 72.24%)d 0.00( 0.04%) 0.0003 -0.5263 -0.0158 0.0016 -0.6906 0.0190 -0.1388 0.0045 -0.4749 0.0137 -0.0044 -0.0162 -0.0043 -0.0116 0.0009 ( 61.79%) -0.7861* H 28 s(100.00%) -1.0000 -0.0018 334. (0.01850) BD*( 1) C 26 - H 27 ( 38.44%) 0.6200* C 26 s( 27.18%)p 2.68( 72.78%)d 0.00( 0.04%) 0.0004 -0.5211 -0.0153 0.0030 0.0180 -0.0078 -0.5493 0.0184 -0.6521 0.0108 0.0006 -0.0003 -0.0186 0.0066 -0.0076 ( 61.56%) -0.7846* H 27 s(100.00%) -1.0000 -0.0023 335. (0.02761) BD*( 1) C 33 - C 34 ( 49.17%) 0.7012* C 33 s( 34.74%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0002 -0.5893 0.0070 -0.0013 -0.0360 -0.0165 0.5877 0.0065 -0.5524 -0.0111 -0.0012 0.0007 0.0167 0.0083 -0.0025 ( 50.83%) -0.7129* C 34 s( 36.35%)p 1.75( 63.61%)d 0.00( 0.04%) 0.0000 -0.6029 0.0056 -0.0036 -0.0198 -0.0196 -0.6027 -0.0078 0.5216 0.0038 0.0013 -0.0019 0.0177 0.0084 -0.0025 336. (0.34078) BD*( 2) C 33 - C 34 ( 50.70%) 0.7120* C 33 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 0.0033 0.0070 0.0006 -0.2285 -0.0022 0.6608 -0.0046 0.7145 -0.0018 -0.0035 -0.0104 -0.0052 0.0133 0.0139 ( 49.30%) -0.7021* C 34 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0054 0.0025 0.0004 -0.2125 -0.0010 0.6463 -0.0017 0.7325 0.0001 -0.0109 -0.0058 -0.0001 -0.0049 -0.0176 337. (0.02677) BD*( 1) C 33 - C 38 ( 49.20%) 0.7014* C 33 s( 34.51%)p 1.90( 65.45%)d 0.00( 0.04%) 0.0001 -0.5875 0.0044 -0.0009 0.6856 0.0029 -0.1808 -0.0097 0.3891 0.0155 0.0042 -0.0129 0.0036 -0.0122 0.0040 ( 50.80%) -0.7127* C 38 s( 36.42%)p 1.74( 63.54%)d 0.00( 0.04%) -0.0000 -0.6035 0.0046 -0.0038 -0.6972 -0.0160 0.1281 -0.0094 -0.3640 0.0083 0.0053 -0.0143 0.0052 -0.0114 0.0025 338. (0.01886) BD*( 1) C 34 - C 35 ( 49.75%) 0.7054* C 34 s( 36.25%)p 1.76( 63.71%)d 0.00( 0.04%) 0.0001 -0.6019 0.0131 0.0007 0.6520 -0.0013 0.4197 0.0280 -0.1855 -0.0271 -0.0134 0.0042 0.0036 -0.0096 0.0092 ( 50.25%) -0.7088* C 35 s( 36.24%)p 1.76( 63.72%)d 0.00( 0.04%) 0.0001 -0.6019 0.0098 -0.0011 -0.6776 -0.0334 -0.3872 0.0109 0.1629 -0.0192 -0.0149 0.0071 0.0069 -0.0055 0.0077 339. (0.01811) BD*( 1) C 34 - H 43 ( 38.21%) 0.6181* C 34 s( 27.38%)p 2.65( 72.58%)d 0.00( 0.04%) 0.0004 -0.5230 -0.0149 0.0024 -0.7263 0.0213 0.2045 0.0026 -0.3949 0.0074 0.0076 -0.0142 0.0055 -0.0117 0.0038 ( 61.79%) -0.7861* H 43 s(100.00%) -1.0000 -0.0022 340. (0.02016) BD*( 1) C 35 - C 36 ( 49.99%) 0.7071* C 35 s( 36.10%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0000 -0.6007 0.0098 -0.0008 0.7042 0.0332 -0.1565 0.0208 0.3416 -0.0095 0.0073 -0.0138 0.0059 -0.0104 0.0031 ( 50.01%) -0.7072* C 36 s( 36.16%)p 1.76( 63.79%)d 0.00( 0.04%) 0.0001 -0.6013 0.0097 -0.0008 -0.6688 -0.0001 0.1970 0.0298 -0.3876 -0.0276 0.0041 -0.0127 0.0034 -0.0137 0.0052 341. (0.33222) BD*( 2) C 35 - C 36 ( 50.28%) 0.7091* C 35 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0023 0.0005 0.0003 -0.2038 0.0023 0.6631 -0.0056 0.7198 -0.0058 -0.0099 -0.0045 -0.0006 -0.0065 -0.0193 ( 49.72%) -0.7051* C 36 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 0.0003 -0.0000 -0.2145 0.0020 0.6694 -0.0060 0.7108 -0.0067 0.0140 0.0158 0.0046 -0.0081 0.0023 342. (0.01665) BD*( 1) C 35 - H 42 ( 38.21%) 0.6181* C 35 s( 27.65%)p 2.61( 72.30%)d 0.00( 0.04%) -0.0003 0.5256 0.0158 -0.0017 0.0280 -0.0008 -0.6200 0.0172 0.5808 -0.0161 -0.0004 0.0011 -0.0186 -0.0090 0.0035 ( 61.79%) -0.7861* H 42 s(100.00%) 1.0000 0.0018 343. (0.02006) BD*( 1) C 36 - C 37 ( 50.05%) 0.7075* C 36 s( 36.01%)p 1.78( 63.95%)d 0.00( 0.04%) -0.0001 0.6000 -0.0095 0.0008 -0.0484 -0.0350 0.5731 0.0082 -0.5542 -0.0187 0.0022 -0.0012 -0.0179 -0.0083 0.0031 ( 49.95%) -0.7068* C 37 s( 36.00%)p 1.78( 63.96%)d 0.00( 0.04%) -0.0000 0.5999 -0.0097 0.0008 -0.0223 -0.0341 -0.5764 -0.0199 0.5524 0.0083 -0.0017 0.0027 -0.0177 -0.0074 0.0045 344. (0.01707) BD*( 1) C 36 - H 41 ( 38.23%) 0.6183* C 36 s( 27.81%)p 2.59( 72.14%)d 0.00( 0.04%) -0.0003 0.5272 0.0156 -0.0014 -0.7086 0.0197 -0.4277 0.0118 0.1891 -0.0047 0.0150 -0.0059 -0.0049 0.0081 -0.0090 ( 61.77%) -0.7860* H 41 s(100.00%) 1.0000 0.0018 345. (0.01914) BD*( 1) C 37 - C 38 ( 50.25%) 0.7089* C 37 s( 36.28%)p 1.76( 63.68%)d 0.00( 0.04%) -0.0001 0.6022 -0.0099 0.0011 0.6524 -0.0030 0.4148 0.0282 -0.1936 -0.0281 0.0136 -0.0039 -0.0036 0.0103 -0.0094 ( 49.75%) -0.7053* C 38 s( 36.47%)p 1.74( 63.49%)d 0.00( 0.04%) -0.0001 0.6037 -0.0143 -0.0003 -0.6747 -0.0336 -0.3931 0.0087 0.1538 -0.0189 0.0146 -0.0066 -0.0060 0.0057 -0.0075 346. (0.32796) BD*( 2) C 37 - C 38 ( 50.41%) 0.7100* C 37 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0003 0.0003 0.0000 -0.2245 0.0012 0.6787 -0.0049 0.6988 -0.0055 0.0143 0.0149 0.0050 -0.0072 0.0052 ( 49.59%) -0.7042* C 38 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 -0.0017 0.0028 0.0003 -0.2374 -0.0006 0.6772 -0.0036 0.6961 -0.0011 -0.0031 -0.0097 -0.0029 0.0123 0.0148 347. (0.01659) BD*( 1) C 37 - H 40 ( 38.21%) 0.6181* C 37 s( 27.70%)p 2.61( 72.25%)d 0.00( 0.04%) -0.0003 0.5261 0.0157 -0.0017 -0.7220 0.0201 0.1824 -0.0052 -0.4092 0.0114 -0.0061 0.0145 -0.0046 0.0124 -0.0037 ( 61.79%) -0.7861* H 40 s(100.00%) 1.0000 0.0018 348. (0.01830) BD*( 1) C 38 - H 39 ( 38.43%) 0.6199* C 38 s( 27.09%)p 2.69( 72.87%)d 0.00( 0.04%) 0.0004 -0.5202 -0.0155 0.0029 0.0254 0.0067 -0.6075 0.0193 0.5986 -0.0102 0.0007 -0.0014 0.0188 0.0082 -0.0046 ( 61.57%) -0.7846* H 39 s(100.00%) -1.0000 -0.0023 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 50.5 358.2 51.9 343.6 11.5 129.0 193.3 11.7 2. BD ( 1) C 1 - C 4 84.0 92.0 88.9 101.3 10.4 101.0 262.4 10.8 3. BD ( 1) C 1 - C 33 77.3 212.6 77.3 213.8 1.1 102.8 31.3 1.3 4. BD ( 1) C 1 - H 44 159.3 324.5 158.1 319.9 2.1 -- -- -- 5. BD ( 1) C 2 - C 3 94.4 84.8 89.6 76.6 9.5 80.5 274.3 10.7 6. BD ( 1) C 2 - C 21 102.7 327.2 103.0 324.5 2.7 77.8 149.6 2.4 7. BD ( 1) C 2 - H 32 21.6 215.3 23.2 219.5 2.3 -- -- -- 8. BD ( 1) C 3 - C 4 116.9 178.3 116.0 165.2 11.7 63.4 10.7 11.1 9. BD ( 1) C 3 - C 13 27.7 80.6 28.3 83.1 1.4 -- -- -- 18. BD ( 1) C 9 - H 12 82.0 78.6 83.4 78.7 1.5 -- -- -- 22. BD ( 1) C 17 - H 18 101.3 94.6 102.4 94.2 1.2 -- -- -- 25. BD ( 1) C 21 - C 22 137.4 273.0 139.3 268.1 3.8 44.1 97.7 3.6 26. BD ( 2) C 21 - C 22 137.4 273.0 129.0 68.2 90.8 49.6 249.0 89.6 27. BD ( 1) C 21 - C 26 56.7 9.1 55.1 11.7 2.7 121.2 186.7 2.9 28. BD ( 1) C 22 - C 23 101.9 329.7 104.6 326.8 3.9 81.3 152.8 4.4 30. BD ( 1) C 23 - C 24 57.6 11.4 61.0 7.6 4.6 125.9 195.6 5.0 31. BD ( 2) C 23 - C 24 57.6 11.4 50.4 250.2 89.7 128.9 69.8 90.4 33. BD ( 1) C 24 - C 25 40.7 92.8 39.9 85.0 5.1 137.9 280.1 5.0 35. BD ( 1) C 25 - C 26 78.4 150.2 74.7 147.4 4.6 98.4 332.4 3.8 36. BD ( 2) C 25 - C 26 78.4 150.2 127.9 69.7 89.8 52.3 248.6 90.6 39. BD ( 1) C 33 - C 34 48.2 270.4 46.6 275.0 3.7 130.7 86.3 3.3 40. BD ( 2) C 33 - C 34 48.2 270.4 44.3 109.4 90.9 137.2 288.3 89.6 41. BD ( 1) C 33 - C 38 118.0 167.8 119.5 164.5 3.2 63.8 350.5 3.0 42. BD ( 1) C 34 - C 35 77.1 211.4 74.9 214.5 3.7 100.1 27.9 4.4 44. BD ( 1) C 35 - C 36 117.1 165.7 113.9 169.6 4.8 59.6 341.3 5.1 45. BD ( 2) C 35 - C 36 117.1 165.7 136.1 287.0 89.6 44.7 107.8 90.5 47. BD ( 1) C 36 - C 37 133.9 91.2 134.3 98.2 5.0 46.9 264.6 4.8 49. BD ( 1) C 37 - C 38 102.4 31.1 105.7 34.3 4.6 80.5 208.5 3.8 50. BD ( 2) C 37 - C 38 102.4 31.1 45.7 108.3 89.7 45.8 109.5 89.5 322. BD*( 2) C 21 - C 22 137.4 273.0 129.0 68.2 90.8 49.6 249.0 89.6 327. BD*( 2) C 23 - C 24 57.6 11.4 50.4 250.2 89.7 128.9 69.8 90.4 332. BD*( 2) C 25 - C 26 78.4 150.2 127.9 69.7 89.8 52.3 248.6 90.6 336. BD*( 2) C 33 - C 34 48.2 270.4 44.3 109.4 90.9 137.2 288.3 89.6 341. BD*( 2) C 35 - C 36 117.1 165.7 136.1 287.0 89.6 44.7 107.8 90.5 346. BD*( 2) C 37 - C 38 102.4 31.1 45.7 108.3 89.7 45.8 109.5 89.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /166. RY*( 2) C 21 1.64 1.73 0.048 1. BD ( 1) C 1 - C 2 /232. RY*( 2) C 33 1.75 1.67 0.049 1. BD ( 1) C 1 - C 2 /298. BD*( 1) C 1 - C 4 0.85 0.91 0.025 1. BD ( 1) C 1 - C 2 /299. BD*( 1) C 1 - C 33 1.07 1.00 0.029 1. BD ( 1) C 1 - C 2 /300. BD*( 1) C 1 - H 44 0.59 0.97 0.021 1. BD ( 1) C 1 - C 2 /301. BD*( 1) C 2 - C 3 0.86 0.91 0.025 1. BD ( 1) C 1 - C 2 /302. BD*( 1) C 2 - C 21 1.12 1.00 0.030 1. BD ( 1) C 1 - C 2 /303. BD*( 1) C 2 - H 32 0.57 0.97 0.021 1. BD ( 1) C 1 - C 2 /305. BD*( 1) C 3 - C 13 2.17 0.93 0.040 1. BD ( 1) C 1 - C 2 /306. BD*( 1) C 3 - C 17 0.55 0.93 0.020 1. BD ( 1) C 1 - C 2 /307. BD*( 1) C 4 - C 5 0.61 0.93 0.021 1. BD ( 1) C 1 - C 2 /308. BD*( 1) C 4 - C 9 2.15 0.93 0.040 1. BD ( 1) C 1 - C 2 /323. BD*( 1) C 21 - C 26 2.42 1.21 0.048 1. BD ( 1) C 1 - C 2 /337. BD*( 1) C 33 - C 38 2.58 1.22 0.050 2. BD ( 1) C 1 - C 4 /127. RY*( 2) C 9 0.55 1.53 0.026 2. BD ( 1) C 1 - C 4 /233. RY*( 3) C 33 1.14 1.43 0.036 2. BD ( 1) C 1 - C 4 /297. BD*( 1) C 1 - C 2 0.83 0.91 0.025 2. BD ( 1) C 1 - C 4 /299. BD*( 1) C 1 - C 33 1.30 0.99 0.032 2. BD ( 1) C 1 - C 4 /300. BD*( 1) C 1 - H 44 0.52 0.97 0.020 2. BD ( 1) C 1 - C 4 /302. BD*( 1) C 2 - C 21 2.90 1.00 0.048 2. BD ( 1) C 1 - C 4 /304. BD*( 1) C 3 - C 4 0.52 0.91 0.019 2. BD ( 1) C 1 - C 4 /305. BD*( 1) C 3 - C 13 2.39 0.93 0.042 2. BD ( 1) C 1 - C 4 /306. BD*( 1) C 3 - C 17 0.66 0.93 0.022 2. BD ( 1) C 1 - C 4 /307. BD*( 1) C 4 - C 5 0.77 0.93 0.024 2. BD ( 1) C 1 - C 4 /308. BD*( 1) C 4 - C 9 0.75 0.93 0.024 2. BD ( 1) C 1 - C 4 /309. BD*( 1) C 5 - H 6 1.64 0.97 0.036 2. BD ( 1) C 1 - C 4 /314. BD*( 1) C 9 - H 12 1.61 0.97 0.036 2. BD ( 1) C 1 - C 4 /335. BD*( 1) C 33 - C 34 1.79 1.21 0.042 2. BD ( 1) C 1 - C 4 /336. BD*( 2) C 33 - C 34 1.46 0.61 0.029 3. BD ( 1) C 1 - C 33 /103. RY*( 1) C 4 1.10 1.80 0.040 3. BD ( 1) C 1 - C 33 /241. RY*( 1) C 34 1.35 1.95 0.046 3. BD ( 1) C 1 - C 33 /281. RY*( 1) C 38 1.43 1.96 0.048 3. BD ( 1) C 1 - C 33 /297. BD*( 1) C 1 - C 2 0.72 0.97 0.024 3. BD ( 1) C 1 - C 33 /298. BD*( 1) C 1 - C 4 1.05 0.97 0.029 3. BD ( 1) C 1 - C 33 /300. BD*( 1) C 1 - H 44 0.75 1.03 0.025 3. BD ( 1) C 1 - C 33 /335. BD*( 1) C 33 - C 34 3.33 1.28 0.058 3. BD ( 1) C 1 - C 33 /337. BD*( 1) C 33 - C 38 3.06 1.27 0.056 3. BD ( 1) C 1 - C 33 /338. BD*( 1) C 34 - C 35 2.58 1.28 0.051 3. BD ( 1) C 1 - C 33 /345. BD*( 1) C 37 - C 38 2.70 1.28 0.053 4. BD ( 1) C 1 - H 44 / 84. RY*( 2) C 2 0.80 1.55 0.032 4. BD ( 1) C 1 - H 44 /103. RY*( 1) C 4 0.65 1.68 0.030 4. BD ( 1) C 1 - H 44 /233. RY*( 3) C 33 0.66 1.37 0.027 4. BD ( 1) C 1 - H 44 /303. BD*( 1) C 2 - H 32 1.90 0.91 0.037 4. BD ( 1) C 1 - H 44 /307. BD*( 1) C 4 - C 5 2.37 0.87 0.041 4. BD ( 1) C 1 - H 44 /335. BD*( 1) C 33 - C 34 1.23 1.15 0.034 4. BD ( 1) C 1 - H 44 /336. BD*( 2) C 33 - C 34 3.27 0.55 0.041 5. BD ( 1) C 2 - C 3 /140. RY*( 2) C 13 0.55 1.52 0.026 5. BD ( 1) C 2 - C 3 /167. RY*( 3) C 21 1.19 1.47 0.038 5. BD ( 1) C 2 - C 3 /297. BD*( 1) C 1 - C 2 0.77 0.91 0.024 5. BD ( 1) C 2 - C 3 /299. BD*( 1) C 1 - C 33 2.63 0.99 0.046 5. BD ( 1) C 2 - C 3 /302. BD*( 1) C 2 - C 21 1.37 0.99 0.033 5. BD ( 1) C 2 - C 3 /303. BD*( 1) C 2 - H 32 0.53 0.97 0.020 5. BD ( 1) C 2 - C 3 /304. BD*( 1) C 3 - C 4 0.57 0.91 0.020 5. BD ( 1) C 2 - C 3 /305. BD*( 1) C 3 - C 13 0.79 0.93 0.024 5. BD ( 1) C 2 - C 3 /306. BD*( 1) C 3 - C 17 0.76 0.93 0.024 5. BD ( 1) C 2 - C 3 /307. BD*( 1) C 4 - C 5 0.68 0.93 0.023 5. BD ( 1) C 2 - C 3 /308. BD*( 1) C 4 - C 9 2.35 0.93 0.042 5. BD ( 1) C 2 - C 3 /315. BD*( 1) C 13 - H 14 1.69 0.97 0.036 5. BD ( 1) C 2 - C 3 /318. BD*( 1) C 17 - H 18 1.54 0.97 0.035 5. BD ( 1) C 2 - C 3 /321. BD*( 1) C 21 - C 22 1.82 1.22 0.042 5. BD ( 1) C 2 - C 3 /322. BD*( 2) C 21 - C 22 1.93 0.61 0.033 6. BD ( 1) C 2 - C 21 / 74. RY*( 2) C 1 0.55 1.69 0.027 6. BD ( 1) C 2 - C 21 / 93. RY*( 1) C 3 1.05 1.80 0.039 6. BD ( 1) C 2 - C 21 /175. RY*( 1) C 22 1.37 1.95 0.046 6. BD ( 1) C 2 - C 21 /215. RY*( 1) C 26 1.46 1.96 0.048 6. BD ( 1) C 2 - C 21 /297. BD*( 1) C 1 - C 2 0.73 0.98 0.024 6. BD ( 1) C 2 - C 21 /301. BD*( 1) C 2 - C 3 1.11 0.97 0.029 6. BD ( 1) C 2 - C 21 /303. BD*( 1) C 2 - H 32 0.76 1.03 0.025 6. BD ( 1) C 2 - C 21 /321. BD*( 1) C 21 - C 22 3.49 1.28 0.060 6. BD ( 1) C 2 - C 21 /323. BD*( 1) C 21 - C 26 3.04 1.27 0.056 6. BD ( 1) C 2 - C 21 /324. BD*( 1) C 22 - C 23 2.53 1.28 0.051 6. BD ( 1) C 2 - C 21 /331. BD*( 1) C 25 - C 26 2.75 1.28 0.053 7. BD ( 1) C 2 - H 32 / 74. RY*( 2) C 1 0.83 1.57 0.032 7. BD ( 1) C 2 - H 32 / 93. RY*( 1) C 3 0.64 1.68 0.029 7. BD ( 1) C 2 - H 32 /167. RY*( 3) C 21 0.51 1.41 0.024 7. BD ( 1) C 2 - H 32 /300. BD*( 1) C 1 - H 44 1.91 0.90 0.037 7. BD ( 1) C 2 - H 32 /306. BD*( 1) C 3 - C 17 2.42 0.87 0.041 7. BD ( 1) C 2 - H 32 /321. BD*( 1) C 21 - C 22 1.57 1.16 0.038 7. BD ( 1) C 2 - H 32 /322. BD*( 2) C 21 - C 22 2.98 0.55 0.039 8. BD ( 1) C 3 - C 4 /298. BD*( 1) C 1 - C 4 0.54 0.91 0.020 8. BD ( 1) C 3 - C 4 /299. BD*( 1) C 1 - C 33 2.49 0.99 0.045 8. BD ( 1) C 3 - C 4 /301. BD*( 1) C 2 - C 3 0.60 0.91 0.021 8. BD ( 1) C 3 - C 4 /302. BD*( 1) C 2 - C 21 2.49 1.00 0.045 8. BD ( 1) C 3 - C 4 /305. BD*( 1) C 3 - C 13 0.93 0.93 0.026 8. BD ( 1) C 3 - C 4 /306. BD*( 1) C 3 - C 17 0.81 0.93 0.025 8. BD ( 1) C 3 - C 4 /307. BD*( 1) C 4 - C 5 0.82 0.93 0.025 8. BD ( 1) C 3 - C 4 /308. BD*( 1) C 4 - C 9 0.89 0.93 0.026 8. BD ( 1) C 3 - C 4 /310. BD*( 1) C 5 - H 7 1.43 0.98 0.034 8. BD ( 1) C 3 - C 4 /313. BD*( 1) C 9 - H 11 1.39 0.98 0.033 8. BD ( 1) C 3 - C 4 /317. BD*( 1) C 13 - H 16 1.32 0.98 0.032 8. BD ( 1) C 3 - C 4 /319. BD*( 1) C 17 - H 19 1.37 0.98 0.033 9. BD ( 1) C 3 - C 13 / 83. RY*( 1) C 2 1.02 1.72 0.037 9. BD ( 1) C 3 - C 13 /103. RY*( 1) C 4 0.84 1.79 0.035 9. BD ( 1) C 3 - C 13 /152. RY*( 1) C 17 0.75 1.53 0.030 9. BD ( 1) C 3 - C 13 /301. BD*( 1) C 2 - C 3 0.80 0.95 0.025 9. BD ( 1) C 3 - C 13 /304. BD*( 1) C 3 - C 4 1.05 0.96 0.028 9. BD ( 1) C 3 - C 13 /306. BD*( 1) C 3 - C 17 0.78 0.97 0.025 9. BD ( 1) C 3 - C 13 /308. BD*( 1) C 4 - C 9 0.60 0.97 0.022 9. BD ( 1) C 3 - C 13 /315. BD*( 1) C 13 - H 14 0.55 1.01 0.021 9. BD ( 1) C 3 - C 13 /317. BD*( 1) C 13 - H 16 0.60 1.02 0.022 9. BD ( 1) C 3 - C 13 /320. BD*( 1) C 17 - H 20 1.77 1.02 0.038 10. BD ( 1) C 3 - C 17 / 83. RY*( 1) C 2 0.57 1.71 0.028 10. BD ( 1) C 3 - C 17 / 84. RY*( 2) C 2 0.58 1.66 0.028 10. BD ( 1) C 3 - C 17 /103. RY*( 1) C 4 1.00 1.78 0.038 10. BD ( 1) C 3 - C 17 /139. RY*( 1) C 13 0.85 1.53 0.032 10. BD ( 1) C 3 - C 17 /301. BD*( 1) C 2 - C 3 0.98 0.95 0.027 10. BD ( 1) C 3 - C 17 /303. BD*( 1) C 2 - H 32 0.87 1.01 0.026 10. BD ( 1) C 3 - C 17 /304. BD*( 1) C 3 - C 4 1.22 0.95 0.031 10. BD ( 1) C 3 - C 17 /305. BD*( 1) C 3 - C 13 0.70 0.97 0.023 10. BD ( 1) C 3 - C 17 /307. BD*( 1) C 4 - C 5 1.36 0.97 0.032 10. BD ( 1) C 3 - C 17 /316. BD*( 1) C 13 - H 15 1.77 1.01 0.038 10. BD ( 1) C 3 - C 17 /318. BD*( 1) C 17 - H 18 0.55 1.01 0.021 10. BD ( 1) C 3 - C 17 /319. BD*( 1) C 17 - H 19 0.56 1.02 0.021 11. BD ( 1) C 4 - C 5 / 73. RY*( 1) C 1 0.52 1.67 0.026 11. BD ( 1) C 4 - C 5 / 74. RY*( 2) C 1 0.68 1.67 0.030 11. BD ( 1) C 4 - C 5 / 93. RY*( 1) C 3 1.01 1.78 0.038 11. BD ( 1) C 4 - C 5 /126. RY*( 1) C 9 0.81 1.53 0.032 11. BD ( 1) C 4 - C 5 /298. BD*( 1) C 1 - C 4 0.93 0.95 0.027 11. BD ( 1) C 4 - C 5 /300. BD*( 1) C 1 - H 44 0.84 1.01 0.026 11. BD ( 1) C 4 - C 5 /304. BD*( 1) C 3 - C 4 1.22 0.96 0.031 11. BD ( 1) C 4 - C 5 /306. BD*( 1) C 3 - C 17 1.40 0.97 0.033 11. BD ( 1) C 4 - C 5 /308. BD*( 1) C 4 - C 9 0.76 0.97 0.024 11. BD ( 1) C 4 - C 5 /309. BD*( 1) C 5 - H 6 0.56 1.02 0.021 11. BD ( 1) C 4 - C 5 /310. BD*( 1) C 5 - H 7 0.57 1.02 0.022 11. BD ( 1) C 4 - C 5 /312. BD*( 1) C 9 - H 10 1.68 1.02 0.037 12. BD ( 1) C 4 - C 9 / 73. RY*( 1) C 1 0.98 1.67 0.036 12. BD ( 1) C 4 - C 9 / 93. RY*( 1) C 3 0.87 1.78 0.035 12. BD ( 1) C 4 - C 9 /113. RY*( 1) C 5 0.72 1.52 0.030 12. BD ( 1) C 4 - C 9 /298. BD*( 1) C 1 - C 4 0.77 0.95 0.024 12. BD ( 1) C 4 - C 9 /299. BD*( 1) C 1 - C 33 0.52 1.04 0.021 12. BD ( 1) C 4 - C 9 /304. BD*( 1) C 3 - C 4 1.03 0.96 0.028 12. BD ( 1) C 4 - C 9 /305. BD*( 1) C 3 - C 13 0.69 0.97 0.023 12. BD ( 1) C 4 - C 9 /307. BD*( 1) C 4 - C 5 0.82 0.98 0.025 12. BD ( 1) C 4 - C 9 /311. BD*( 1) C 5 - H 8 1.69 1.02 0.037 12. BD ( 1) C 4 - C 9 /313. BD*( 1) C 9 - H 11 0.61 1.02 0.022 12. BD ( 1) C 4 - C 9 /314. BD*( 1) C 9 - H 12 0.54 1.01 0.021 13. BD ( 1) C 5 - H 6 /298. BD*( 1) C 1 - C 4 3.62 0.85 0.050 13. BD ( 1) C 5 - H 6 /307. BD*( 1) C 4 - C 5 0.50 0.87 0.019 14. BD ( 1) C 5 - H 7 /304. BD*( 1) C 3 - C 4 3.36 0.85 0.048 14. BD ( 1) C 5 - H 7 /307. BD*( 1) C 4 - C 5 0.54 0.87 0.019 15. BD ( 1) C 5 - H 8 /104. RY*( 2) C 4 0.84 1.52 0.032 15. BD ( 1) C 5 - H 8 /308. BD*( 1) C 4 - C 9 2.88 0.87 0.045 16. BD ( 1) C 9 - H 10 /104. RY*( 2) C 4 0.85 1.52 0.032 16. BD ( 1) C 9 - H 10 /307. BD*( 1) C 4 - C 5 2.70 0.88 0.044 17. BD ( 1) C 9 - H 11 /304. BD*( 1) C 3 - C 4 3.50 0.85 0.049 18. BD ( 1) C 9 - H 12 /105. RY*( 3) C 4 0.54 1.47 0.025 18. BD ( 1) C 9 - H 12 /298. BD*( 1) C 1 - C 4 3.32 0.85 0.048 19. BD ( 1) C 13 - H 14 / 95. RY*( 3) C 3 0.55 1.47 0.025 19. BD ( 1) C 13 - H 14 /301. BD*( 1) C 2 - C 3 3.19 0.85 0.047 20. BD ( 1) C 13 - H 15 / 94. RY*( 2) C 3 0.82 1.50 0.031 20. BD ( 1) C 13 - H 15 /306. BD*( 1) C 3 - C 17 2.60 0.87 0.043 21. BD ( 1) C 13 - H 16 /304. BD*( 1) C 3 - C 4 3.68 0.85 0.050 22. BD ( 1) C 17 - H 18 /301. BD*( 1) C 2 - C 3 3.66 0.85 0.050 23. BD ( 1) C 17 - H 19 /304. BD*( 1) C 3 - C 4 3.36 0.85 0.048 23. BD ( 1) C 17 - H 19 /306. BD*( 1) C 3 - C 17 0.53 0.86 0.019 24. BD ( 1) C 17 - H 20 / 94. RY*( 2) C 3 0.83 1.50 0.031 24. BD ( 1) C 17 - H 20 /305. BD*( 1) C 3 - C 13 2.66 0.87 0.043 25. BD ( 1) C 21 - C 22 / 83. RY*( 1) C 2 0.99 1.84 0.038 25. BD ( 1) C 21 - C 22 /185. RY*( 1) C 23 0.89 2.02 0.038 25. BD ( 1) C 21 - C 22 /186. RY*( 2) C 23 1.68 1.43 0.044 25. BD ( 1) C 21 - C 22 /216. RY*( 2) C 26 0.61 1.54 0.028 25. BD ( 1) C 21 - C 22 /301. BD*( 1) C 2 - C 3 0.58 1.08 0.022 25. BD ( 1) C 21 - C 22 /302. BD*( 1) C 2 - C 21 3.37 1.16 0.056 25. BD ( 1) C 21 - C 22 /323. BD*( 1) C 21 - C 26 5.50 1.38 0.078 25. BD ( 1) C 21 - C 22 /324. BD*( 1) C 22 - C 23 4.54 1.39 0.071 25. BD ( 1) C 21 - C 22 /325. BD*( 1) C 22 - H 31 1.68 1.16 0.040 25. BD ( 1) C 21 - C 22 /328. BD*( 1) C 23 - H 30 2.62 1.16 0.049 25. BD ( 1) C 21 - C 22 /334. BD*( 1) C 26 - H 27 3.03 1.16 0.053 26. BD ( 2) C 21 - C 22 /178. RY*( 4) C 22 0.52 1.59 0.028 26. BD ( 2) C 21 - C 22 /187. RY*( 3) C 23 0.59 2.22 0.036 26. BD ( 2) C 21 - C 22 /188. RY*( 4) C 23 1.30 0.99 0.035 26. BD ( 2) C 21 - C 22 /217. RY*( 3) C 26 1.26 1.03 0.035 26. BD ( 2) C 21 - C 22 /301. BD*( 1) C 2 - C 3 2.80 0.61 0.040 26. BD ( 2) C 21 - C 22 /303. BD*( 1) C 2 - H 32 2.51 0.67 0.040 26. BD ( 2) C 21 - C 22 /327. BD*( 2) C 23 - C 24 23.19 0.31 0.076 26. BD ( 2) C 21 - C 22 /332. BD*( 2) C 25 - C 26 21.29 0.31 0.073 27. BD ( 1) C 21 - C 26 / 83. RY*( 1) C 2 1.79 1.84 0.051 27. BD ( 1) C 21 - C 26 /176. RY*( 2) C 22 0.84 1.56 0.033 27. BD ( 1) C 21 - C 26 /205. RY*( 1) C 25 0.84 2.02 0.037 27. BD ( 1) C 21 - C 26 /206. RY*( 2) C 25 1.77 1.42 0.045 27. BD ( 1) C 21 - C 26 /297. BD*( 1) C 1 - C 2 1.62 1.08 0.038 27. BD ( 1) C 21 - C 26 /302. BD*( 1) C 2 - C 21 3.03 1.16 0.053 27. BD ( 1) C 21 - C 26 /321. BD*( 1) C 21 - C 22 5.38 1.38 0.077 27. BD ( 1) C 21 - C 26 /325. BD*( 1) C 22 - H 31 3.20 1.16 0.055 27. BD ( 1) C 21 - C 26 /331. BD*( 1) C 25 - C 26 4.49 1.38 0.071 27. BD ( 1) C 21 - C 26 /333. BD*( 1) C 25 - H 28 2.65 1.15 0.050 27. BD ( 1) C 21 - C 26 /334. BD*( 1) C 26 - H 27 1.54 1.16 0.038 28. BD ( 1) C 22 - C 23 /165. RY*( 1) C 21 2.30 2.03 0.061 28. BD ( 1) C 22 - C 23 /195. RY*( 1) C 24 0.67 2.03 0.033 28. BD ( 1) C 22 - C 23 /196. RY*( 2) C 24 1.61 1.41 0.043 28. BD ( 1) C 22 - C 23 /302. BD*( 1) C 2 - C 21 4.59 1.17 0.065 28. BD ( 1) C 22 - C 23 /321. BD*( 1) C 21 - C 22 5.05 1.39 0.075 28. BD ( 1) C 22 - C 23 /325. BD*( 1) C 22 - H 31 1.56 1.16 0.038 28. BD ( 1) C 22 - C 23 /326. BD*( 1) C 23 - C 24 4.10 1.38 0.067 28. BD ( 1) C 22 - C 23 /328. BD*( 1) C 23 - H 30 1.45 1.16 0.037 28. BD ( 1) C 22 - C 23 /330. BD*( 1) C 24 - H 29 3.00 1.16 0.053 29. BD ( 1) C 22 - H 31 /165. RY*( 1) C 21 1.34 1.82 0.044 29. BD ( 1) C 22 - H 31 /166. RY*( 2) C 21 0.52 1.68 0.027 29. BD ( 1) C 22 - H 31 /185. RY*( 1) C 23 1.27 1.81 0.043 29. BD ( 1) C 22 - H 31 /321. BD*( 1) C 21 - C 22 1.77 1.18 0.041 29. BD ( 1) C 22 - H 31 /323. BD*( 1) C 21 - C 26 4.64 1.17 0.066 29. BD ( 1) C 22 - H 31 /324. BD*( 1) C 22 - C 23 1.08 1.17 0.032 29. BD ( 1) C 22 - H 31 /326. BD*( 1) C 23 - C 24 4.37 1.17 0.064 30. BD ( 1) C 23 - C 24 /175. RY*( 1) C 22 0.91 2.05 0.039 30. BD ( 1) C 23 - C 24 /176. RY*( 2) C 22 1.41 1.57 0.042 30. BD ( 1) C 23 - C 24 /205. RY*( 1) C 25 0.69 2.02 0.034 30. BD ( 1) C 23 - C 24 /206. RY*( 2) C 25 1.66 1.42 0.044 30. BD ( 1) C 23 - C 24 /324. BD*( 1) C 22 - C 23 4.09 1.39 0.067 30. BD ( 1) C 23 - C 24 /325. BD*( 1) C 22 - H 31 2.81 1.17 0.051 30. BD ( 1) C 23 - C 24 /328. BD*( 1) C 23 - H 30 1.45 1.16 0.037 30. BD ( 1) C 23 - C 24 /329. BD*( 1) C 24 - C 25 4.06 1.39 0.067 30. BD ( 1) C 23 - C 24 /330. BD*( 1) C 24 - H 29 1.48 1.16 0.037 30. BD ( 1) C 23 - C 24 /333. BD*( 1) C 25 - H 28 3.13 1.16 0.054 31. BD ( 2) C 23 - C 24 /178. RY*( 4) C 22 1.52 1.60 0.048 31. BD ( 2) C 23 - C 24 /208. RY*( 4) C 25 2.03 1.10 0.046 31. BD ( 2) C 23 - C 24 /322. BD*( 2) C 21 - C 22 21.01 0.32 0.073 31. BD ( 2) C 23 - C 24 /332. BD*( 2) C 25 - C 26 22.59 0.31 0.075 32. BD ( 1) C 23 - H 30 /175. RY*( 1) C 22 1.14 1.84 0.041 32. BD ( 1) C 23 - H 30 /195. RY*( 1) C 24 1.18 1.82 0.042 32. BD ( 1) C 23 - H 30 /321. BD*( 1) C 21 - C 22 4.56 1.18 0.065 32. BD ( 1) C 23 - H 30 /324. BD*( 1) C 22 - C 23 1.20 1.17 0.034 32. BD ( 1) C 23 - H 30 /326. BD*( 1) C 23 - C 24 1.10 1.17 0.032 32. BD ( 1) C 23 - H 30 /329. BD*( 1) C 24 - C 25 4.21 1.17 0.063 33. BD ( 1) C 24 - C 25 /185. RY*( 1) C 23 0.70 2.03 0.034 33. BD ( 1) C 24 - C 25 /186. RY*( 2) C 23 1.72 1.43 0.044 33. BD ( 1) C 24 - C 25 /215. RY*( 1) C 26 0.90 2.07 0.039 33. BD ( 1) C 24 - C 25 /216. RY*( 2) C 26 1.51 1.55 0.043 33. BD ( 1) C 24 - C 25 /326. BD*( 1) C 23 - C 24 4.01 1.39 0.067 33. BD ( 1) C 24 - C 25 /328. BD*( 1) C 23 - H 30 3.01 1.17 0.053 33. BD ( 1) C 24 - C 25 /330. BD*( 1) C 24 - H 29 1.47 1.16 0.037 33. BD ( 1) C 24 - C 25 /331. BD*( 1) C 25 - C 26 4.18 1.39 0.068 33. BD ( 1) C 24 - C 25 /333. BD*( 1) C 25 - H 28 1.47 1.16 0.037 33. BD ( 1) C 24 - C 25 /334. BD*( 1) C 26 - H 27 2.97 1.17 0.053 34. BD ( 1) C 24 - H 29 /185. RY*( 1) C 23 1.20 1.81 0.042 34. BD ( 1) C 24 - H 29 /205. RY*( 1) C 25 1.19 1.81 0.042 34. BD ( 1) C 24 - H 29 /324. BD*( 1) C 22 - C 23 4.19 1.18 0.063 34. BD ( 1) C 24 - H 29 /326. BD*( 1) C 23 - C 24 1.19 1.17 0.033 34. BD ( 1) C 24 - H 29 /329. BD*( 1) C 24 - C 25 1.15 1.17 0.033 34. BD ( 1) C 24 - H 29 /331. BD*( 1) C 25 - C 26 4.16 1.18 0.062 35. BD ( 1) C 25 - C 26 /166. RY*( 2) C 21 2.81 1.89 0.066 35. BD ( 1) C 25 - C 26 /195. RY*( 1) C 24 0.72 2.04 0.034 35. BD ( 1) C 25 - C 26 /196. RY*( 2) C 24 1.59 1.42 0.043 35. BD ( 1) C 25 - C 26 /302. BD*( 1) C 2 - C 21 4.00 1.17 0.061 35. BD ( 1) C 25 - C 26 /323. BD*( 1) C 21 - C 26 5.03 1.38 0.074 35. BD ( 1) C 25 - C 26 /329. BD*( 1) C 24 - C 25 4.13 1.39 0.068 35. BD ( 1) C 25 - C 26 /330. BD*( 1) C 24 - H 29 3.08 1.16 0.053 35. BD ( 1) C 25 - C 26 /333. BD*( 1) C 25 - H 28 1.46 1.16 0.037 35. BD ( 1) C 25 - C 26 /334. BD*( 1) C 26 - H 27 1.58 1.17 0.038 36. BD ( 2) C 25 - C 26 /167. RY*( 3) C 21 0.53 1.18 0.024 36. BD ( 2) C 25 - C 26 /198. RY*( 4) C 24 0.96 2.02 0.043 36. BD ( 2) C 25 - C 26 /322. BD*( 2) C 21 - C 22 22.14 0.32 0.075 36. BD ( 2) C 25 - C 26 /327. BD*( 2) C 23 - C 24 21.38 0.31 0.073 37. BD ( 1) C 25 - H 28 /195. RY*( 1) C 24 1.19 1.82 0.042 37. BD ( 1) C 25 - H 28 /215. RY*( 1) C 26 1.16 1.86 0.042 37. BD ( 1) C 25 - H 28 /323. BD*( 1) C 21 - C 26 4.60 1.17 0.066 37. BD ( 1) C 25 - H 28 /326. BD*( 1) C 23 - C 24 4.10 1.17 0.062 37. BD ( 1) C 25 - H 28 /329. BD*( 1) C 24 - C 25 1.13 1.17 0.033 37. BD ( 1) C 25 - H 28 /331. BD*( 1) C 25 - C 26 1.26 1.18 0.034 38. BD ( 1) C 26 - H 27 /165. RY*( 1) C 21 1.57 1.82 0.048 38. BD ( 1) C 26 - H 27 /205. RY*( 1) C 25 1.27 1.81 0.043 38. BD ( 1) C 26 - H 27 /321. BD*( 1) C 21 - C 22 4.64 1.18 0.066 38. BD ( 1) C 26 - H 27 /323. BD*( 1) C 21 - C 26 1.52 1.17 0.038 38. BD ( 1) C 26 - H 27 /329. BD*( 1) C 24 - C 25 4.26 1.17 0.063 38. BD ( 1) C 26 - H 27 /331. BD*( 1) C 25 - C 26 1.15 1.18 0.033 39. BD ( 1) C 33 - C 34 / 73. RY*( 1) C 1 0.93 1.79 0.037 39. BD ( 1) C 33 - C 34 /251. RY*( 1) C 35 0.86 2.02 0.038 39. BD ( 1) C 33 - C 34 /252. RY*( 2) C 35 1.69 1.42 0.044 39. BD ( 1) C 33 - C 34 /282. RY*( 2) C 38 0.65 1.53 0.028 39. BD ( 1) C 33 - C 34 /298. BD*( 1) C 1 - C 4 0.76 1.07 0.025 39. BD ( 1) C 33 - C 34 /299. BD*( 1) C 1 - C 33 3.21 1.16 0.054 39. BD ( 1) C 33 - C 34 /337. BD*( 1) C 33 - C 38 5.38 1.38 0.077 39. BD ( 1) C 33 - C 34 /338. BD*( 1) C 34 - C 35 4.52 1.38 0.071 39. BD ( 1) C 33 - C 34 /339. BD*( 1) C 34 - H 43 1.65 1.16 0.039 39. BD ( 1) C 33 - C 34 /342. BD*( 1) C 35 - H 42 2.59 1.16 0.049 39. BD ( 1) C 33 - C 34 /348. BD*( 1) C 38 - H 39 3.12 1.16 0.054 40. BD ( 2) C 33 - C 34 /244. RY*( 4) C 34 0.52 1.59 0.028 40. BD ( 2) C 33 - C 34 /254. RY*( 4) C 35 1.58 0.97 0.038 40. BD ( 2) C 33 - C 34 /283. RY*( 3) C 38 1.28 1.02 0.035 40. BD ( 2) C 33 - C 34 /298. BD*( 1) C 1 - C 4 2.59 0.61 0.039 40. BD ( 2) C 33 - C 34 /300. BD*( 1) C 1 - H 44 2.63 0.67 0.041 40. BD ( 2) C 33 - C 34 /341. BD*( 2) C 35 - C 36 22.96 0.31 0.075 40. BD ( 2) C 33 - C 34 /346. BD*( 2) C 37 - C 38 21.63 0.31 0.073 41. BD ( 1) C 33 - C 38 / 73. RY*( 1) C 1 1.65 1.79 0.049 41. BD ( 1) C 33 - C 38 /242. RY*( 2) C 34 0.82 1.57 0.032 41. BD ( 1) C 33 - C 38 /271. RY*( 1) C 37 0.84 2.02 0.037 41. BD ( 1) C 33 - C 38 /272. RY*( 2) C 37 1.75 1.42 0.045 41. BD ( 1) C 33 - C 38 /297. BD*( 1) C 1 - C 2 1.37 1.08 0.035 41. BD ( 1) C 33 - C 38 /299. BD*( 1) C 1 - C 33 3.01 1.16 0.053 41. BD ( 1) C 33 - C 38 /335. BD*( 1) C 33 - C 34 5.30 1.38 0.076 41. BD ( 1) C 33 - C 38 /339. BD*( 1) C 34 - H 43 3.17 1.16 0.054 41. BD ( 1) C 33 - C 38 /345. BD*( 1) C 37 - C 38 4.48 1.38 0.070 41. BD ( 1) C 33 - C 38 /347. BD*( 1) C 37 - H 40 2.65 1.16 0.050 41. BD ( 1) C 33 - C 38 /348. BD*( 1) C 38 - H 39 1.53 1.16 0.038 42. BD ( 1) C 34 - C 35 /231. RY*( 1) C 33 1.19 2.10 0.045 42. BD ( 1) C 34 - C 35 /232. RY*( 2) C 33 1.66 1.84 0.050 42. BD ( 1) C 34 - C 35 /261. RY*( 1) C 36 0.68 2.03 0.033 42. BD ( 1) C 34 - C 35 /262. RY*( 2) C 36 1.61 1.41 0.043 42. BD ( 1) C 34 - C 35 /299. BD*( 1) C 1 - C 33 4.39 1.16 0.064 42. BD ( 1) C 34 - C 35 /335. BD*( 1) C 33 - C 34 5.00 1.38 0.074 42. BD ( 1) C 34 - C 35 /339. BD*( 1) C 34 - H 43 1.56 1.17 0.038 42. BD ( 1) C 34 - C 35 /340. BD*( 1) C 35 - C 36 4.12 1.38 0.068 42. BD ( 1) C 34 - C 35 /342. BD*( 1) C 35 - H 42 1.44 1.16 0.037 42. BD ( 1) C 34 - C 35 /344. BD*( 1) C 36 - H 41 3.08 1.16 0.053 43. BD ( 1) C 34 - H 43 /231. RY*( 1) C 33 1.71 1.88 0.051 43. BD ( 1) C 34 - H 43 /251. RY*( 1) C 35 1.28 1.81 0.043 43. BD ( 1) C 34 - H 43 /335. BD*( 1) C 33 - C 34 1.68 1.17 0.040 43. BD ( 1) C 34 - H 43 /337. BD*( 1) C 33 - C 38 4.57 1.17 0.065 43. BD ( 1) C 34 - H 43 /338. BD*( 1) C 34 - C 35 1.07 1.17 0.032 43. BD ( 1) C 34 - H 43 /340. BD*( 1) C 35 - C 36 4.37 1.17 0.064 44. BD ( 1) C 35 - C 36 /241. RY*( 1) C 34 0.95 2.05 0.040 44. BD ( 1) C 35 - C 36 /242. RY*( 2) C 34 1.39 1.58 0.042 44. BD ( 1) C 35 - C 36 /271. RY*( 1) C 37 0.71 2.03 0.034 44. BD ( 1) C 35 - C 36 /272. RY*( 2) C 37 1.67 1.43 0.044 44. BD ( 1) C 35 - C 36 /338. BD*( 1) C 34 - C 35 4.10 1.39 0.067 44. BD ( 1) C 35 - C 36 /339. BD*( 1) C 34 - H 43 2.79 1.17 0.051 44. BD ( 1) C 35 - C 36 /342. BD*( 1) C 35 - H 42 1.47 1.16 0.037 44. BD ( 1) C 35 - C 36 /343. BD*( 1) C 36 - C 37 4.04 1.38 0.067 44. BD ( 1) C 35 - C 36 /344. BD*( 1) C 36 - H 41 1.49 1.16 0.037 44. BD ( 1) C 35 - C 36 /347. BD*( 1) C 37 - H 40 3.05 1.16 0.053 45. BD ( 2) C 35 - C 36 /244. RY*( 4) C 34 1.50 1.59 0.048 45. BD ( 2) C 35 - C 36 /264. RY*( 4) C 36 0.55 1.59 0.029 45. BD ( 2) C 35 - C 36 /274. RY*( 4) C 37 2.04 1.12 0.047 45. BD ( 2) C 35 - C 36 /336. BD*( 2) C 33 - C 34 21.27 0.32 0.073 45. BD ( 2) C 35 - C 36 /346. BD*( 2) C 37 - C 38 22.49 0.31 0.075 46. BD ( 1) C 35 - H 42 /241. RY*( 1) C 34 1.14 1.84 0.041 46. BD ( 1) C 35 - H 42 /261. RY*( 1) C 36 1.19 1.82 0.042 46. BD ( 1) C 35 - H 42 /335. BD*( 1) C 33 - C 34 4.59 1.17 0.066 46. BD ( 1) C 35 - H 42 /338. BD*( 1) C 34 - C 35 1.22 1.17 0.034 46. BD ( 1) C 35 - H 42 /340. BD*( 1) C 35 - C 36 1.12 1.17 0.032 46. BD ( 1) C 35 - H 42 /343. BD*( 1) C 36 - C 37 4.19 1.17 0.063 47. BD ( 1) C 36 - C 37 /251. RY*( 1) C 35 0.71 2.03 0.034 47. BD ( 1) C 36 - C 37 /252. RY*( 2) C 35 1.70 1.43 0.044 47. BD ( 1) C 36 - C 37 /281. RY*( 1) C 38 0.90 2.07 0.039 47. BD ( 1) C 36 - C 37 /282. RY*( 2) C 38 1.48 1.54 0.043 47. BD ( 1) C 36 - C 37 /340. BD*( 1) C 35 - C 36 4.03 1.39 0.067 47. BD ( 1) C 36 - C 37 /342. BD*( 1) C 35 - H 42 3.08 1.16 0.054 47. BD ( 1) C 36 - C 37 /344. BD*( 1) C 36 - H 41 1.45 1.16 0.037 47. BD ( 1) C 36 - C 37 /345. BD*( 1) C 37 - C 38 4.13 1.39 0.068 47. BD ( 1) C 36 - C 37 /347. BD*( 1) C 37 - H 40 1.44 1.16 0.037 47. BD ( 1) C 36 - C 37 /348. BD*( 1) C 38 - H 39 2.94 1.16 0.052 48. BD ( 1) C 36 - H 41 /251. RY*( 1) C 35 1.20 1.81 0.042 48. BD ( 1) C 36 - H 41 /271. RY*( 1) C 37 1.19 1.81 0.042 48. BD ( 1) C 36 - H 41 /338. BD*( 1) C 34 - C 35 4.17 1.17 0.063 48. BD ( 1) C 36 - H 41 /340. BD*( 1) C 35 - C 36 1.19 1.17 0.033 48. BD ( 1) C 36 - H 41 /343. BD*( 1) C 36 - C 37 1.14 1.17 0.033 48. BD ( 1) C 36 - H 41 /345. BD*( 1) C 37 - C 38 4.17 1.18 0.063 49. BD ( 1) C 37 - C 38 /231. RY*( 1) C 33 1.00 2.10 0.041 49. BD ( 1) C 37 - C 38 /232. RY*( 2) C 33 1.95 1.84 0.054 49. BD ( 1) C 37 - C 38 /261. RY*( 1) C 36 0.71 2.03 0.034 49. BD ( 1) C 37 - C 38 /262. RY*( 2) C 36 1.60 1.42 0.043 49. BD ( 1) C 37 - C 38 /299. BD*( 1) C 1 - C 33 4.12 1.16 0.062 49. BD ( 1) C 37 - C 38 /337. BD*( 1) C 33 - C 38 5.02 1.38 0.074 49. BD ( 1) C 37 - C 38 /343. BD*( 1) C 36 - C 37 4.10 1.38 0.067 49. BD ( 1) C 37 - C 38 /344. BD*( 1) C 36 - H 41 3.03 1.16 0.053 49. BD ( 1) C 37 - C 38 /347. BD*( 1) C 37 - H 40 1.47 1.16 0.037 49. BD ( 1) C 37 - C 38 /348. BD*( 1) C 38 - H 39 1.56 1.16 0.038 50. BD ( 2) C 37 - C 38 /233. RY*( 3) C 33 0.56 1.13 0.024 50. BD ( 2) C 37 - C 38 /264. RY*( 4) C 36 1.53 1.59 0.048 50. BD ( 2) C 37 - C 38 /274. RY*( 4) C 37 0.51 1.12 0.023 50. BD ( 2) C 37 - C 38 /336. BD*( 2) C 33 - C 34 22.03 0.32 0.075 50. BD ( 2) C 37 - C 38 /341. BD*( 2) C 35 - C 36 21.40 0.31 0.073 51. BD ( 1) C 37 - H 40 /261. RY*( 1) C 36 1.18 1.82 0.042 51. BD ( 1) C 37 - H 40 /281. RY*( 1) C 38 1.16 1.86 0.042 51. BD ( 1) C 37 - H 40 /337. BD*( 1) C 33 - C 38 4.57 1.17 0.065 51. BD ( 1) C 37 - H 40 /340. BD*( 1) C 35 - C 36 4.14 1.18 0.062 51. BD ( 1) C 37 - H 40 /343. BD*( 1) C 36 - C 37 1.10 1.17 0.032 51. BD ( 1) C 37 - H 40 /345. BD*( 1) C 37 - C 38 1.26 1.18 0.034 52. BD ( 1) C 38 - H 39 /231. RY*( 1) C 33 1.67 1.88 0.050 52. BD ( 1) C 38 - H 39 /271. RY*( 1) C 37 1.27 1.81 0.043 52. BD ( 1) C 38 - H 39 /335. BD*( 1) C 33 - C 34 4.62 1.17 0.066 52. BD ( 1) C 38 - H 39 /337. BD*( 1) C 33 - C 38 1.47 1.17 0.037 52. BD ( 1) C 38 - H 39 /343. BD*( 1) C 36 - C 37 4.29 1.17 0.063 52. BD ( 1) C 38 - H 39 /345. BD*( 1) C 37 - C 38 1.13 1.17 0.032 53. CR ( 1) C 1 / 83. RY*( 1) C 2 0.53 11.17 0.069 53. CR ( 1) C 1 /104. RY*( 2) C 4 1.02 11.08 0.095 53. CR ( 1) C 1 /231. RY*( 1) C 33 0.85 11.43 0.088 53. CR ( 1) C 1 /335. BD*( 1) C 33 - C 34 0.71 10.71 0.078 53. CR ( 1) C 1 /337. BD*( 1) C 33 - C 38 0.60 10.71 0.072 54. CR ( 1) C 2 / 73. RY*( 1) C 1 0.57 11.12 0.071 54. CR ( 1) C 2 / 94. RY*( 2) C 3 1.06 11.05 0.096 54. CR ( 1) C 2 /165. RY*( 1) C 21 0.70 11.36 0.080 54. CR ( 1) C 2 /321. BD*( 1) C 21 - C 22 0.77 10.72 0.082 54. CR ( 1) C 2 /323. BD*( 1) C 21 - C 26 0.57 10.71 0.070 55. CR ( 1) C 3 / 85. RY*( 3) C 2 0.75 11.16 0.082 55. CR ( 1) C 3 /105. RY*( 3) C 4 1.10 11.03 0.098 55. CR ( 1) C 3 /141. RY*( 3) C 13 0.83 11.13 0.086 55. CR ( 1) C 3 /154. RY*( 3) C 17 0.89 11.16 0.089 56. CR ( 1) C 4 / 75. RY*( 3) C 1 0.70 11.18 0.079 56. CR ( 1) C 4 / 95. RY*( 3) C 3 1.09 11.04 0.098 56. CR ( 1) C 4 /115. RY*( 3) C 5 0.92 11.13 0.090 56. CR ( 1) C 4 /128. RY*( 3) C 9 0.83 11.15 0.086 57. CR ( 1) C 5 /103. RY*( 1) C 4 1.55 11.24 0.118 58. CR ( 1) C 9 /103. RY*( 1) C 4 0.67 11.24 0.078 58. CR ( 1) C 9 /104. RY*( 2) C 4 0.75 11.08 0.081 59. CR ( 1) C 13 / 93. RY*( 1) C 3 0.64 11.24 0.076 59. CR ( 1) C 13 / 94. RY*( 2) C 3 0.79 11.06 0.083 60. CR ( 1) C 17 / 93. RY*( 1) C 3 1.53 11.24 0.117 61. CR ( 1) C 21 / 86. RY*( 4) C 2 0.73 11.69 0.083 61. CR ( 1) C 21 /176. RY*( 2) C 22 1.43 10.86 0.111 61. CR ( 1) C 21 /216. RY*( 2) C 26 1.49 10.84 0.114 61. CR ( 1) C 21 /321. BD*( 1) C 21 - C 22 0.70 10.69 0.078 61. CR ( 1) C 21 /323. BD*( 1) C 21 - C 26 0.76 10.68 0.081 61. CR ( 1) C 21 /324. BD*( 1) C 22 - C 23 0.88 10.68 0.087 61. CR ( 1) C 21 /325. BD*( 1) C 22 - H 31 0.84 10.46 0.084 61. CR ( 1) C 21 /331. BD*( 1) C 25 - C 26 0.90 10.69 0.088 61. CR ( 1) C 21 /334. BD*( 1) C 26 - H 27 0.78 10.46 0.081 62. CR ( 1) C 22 /166. RY*( 2) C 21 2.58 11.19 0.152 62. CR ( 1) C 22 /186. RY*( 2) C 23 2.02 10.73 0.131 62. CR ( 1) C 22 /302. BD*( 1) C 2 - C 21 1.26 10.46 0.103 62. CR ( 1) C 22 /321. BD*( 1) C 21 - C 22 0.78 10.69 0.082 62. CR ( 1) C 22 /323. BD*( 1) C 21 - C 26 1.03 10.68 0.094 62. CR ( 1) C 22 /324. BD*( 1) C 22 - C 23 0.58 10.68 0.071 62. CR ( 1) C 22 /326. BD*( 1) C 23 - C 24 0.92 10.68 0.089 62. CR ( 1) C 22 /328. BD*( 1) C 23 - H 30 0.78 10.46 0.081 63. CR ( 1) C 23 /176. RY*( 2) C 22 1.80 10.87 0.125 63. CR ( 1) C 23 /196. RY*( 2) C 24 1.88 10.72 0.127 63. CR ( 1) C 23 /321. BD*( 1) C 21 - C 22 1.07 10.69 0.096 63. CR ( 1) C 23 /324. BD*( 1) C 22 - C 23 0.62 10.69 0.073 63. CR ( 1) C 23 /325. BD*( 1) C 22 - H 31 0.77 10.47 0.081 63. CR ( 1) C 23 /326. BD*( 1) C 23 - C 24 0.61 10.69 0.073 63. CR ( 1) C 23 /329. BD*( 1) C 24 - C 25 0.86 10.69 0.086 63. CR ( 1) C 23 /330. BD*( 1) C 24 - H 29 0.84 10.46 0.084 64. CR ( 1) C 24 /186. RY*( 2) C 23 1.74 10.73 0.122 64. CR ( 1) C 24 /189. RY*( 5) C 23 0.58 11.21 0.072 64. CR ( 1) C 24 /206. RY*( 2) C 25 1.71 10.72 0.121 64. CR ( 1) C 24 /209. RY*( 5) C 25 0.61 11.22 0.074 64. CR ( 1) C 24 /324. BD*( 1) C 22 - C 23 0.91 10.69 0.088 64. CR ( 1) C 24 /326. BD*( 1) C 23 - C 24 0.63 10.69 0.074 64. CR ( 1) C 24 /328. BD*( 1) C 23 - H 30 0.80 10.47 0.082 64. CR ( 1) C 24 /329. BD*( 1) C 24 - C 25 0.64 10.69 0.074 64. CR ( 1) C 24 /331. BD*( 1) C 25 - C 26 0.88 10.69 0.087 64. CR ( 1) C 24 /333. BD*( 1) C 25 - H 28 0.84 10.46 0.084 65. CR ( 1) C 25 /196. RY*( 2) C 24 1.88 10.72 0.127 65. CR ( 1) C 25 /199. RY*( 5) C 24 0.51 11.23 0.068 65. CR ( 1) C 25 /216. RY*( 2) C 26 1.70 10.85 0.121 65. CR ( 1) C 25 /323. BD*( 1) C 21 - C 26 1.10 10.68 0.098 65. CR ( 1) C 25 /326. BD*( 1) C 23 - C 24 0.85 10.69 0.085 65. CR ( 1) C 25 /329. BD*( 1) C 24 - C 25 0.63 10.69 0.073 65. CR ( 1) C 25 /330. BD*( 1) C 24 - H 29 0.83 10.46 0.084 65. CR ( 1) C 25 /331. BD*( 1) C 25 - C 26 0.67 10.69 0.076 65. CR ( 1) C 25 /334. BD*( 1) C 26 - H 27 0.80 10.47 0.082 66. CR ( 1) C 26 /165. RY*( 1) C 21 1.81 11.33 0.128 66. CR ( 1) C 26 /166. RY*( 2) C 21 0.79 11.19 0.084 66. CR ( 1) C 26 /206. RY*( 2) C 25 2.05 10.72 0.132 66. CR ( 1) C 26 /302. BD*( 1) C 2 - C 21 1.12 10.46 0.097 66. CR ( 1) C 26 /321. BD*( 1) C 21 - C 22 1.03 10.69 0.094 66. CR ( 1) C 26 /323. BD*( 1) C 21 - C 26 0.74 10.68 0.080 66. CR ( 1) C 26 /329. BD*( 1) C 24 - C 25 0.89 10.68 0.088 66. CR ( 1) C 26 /331. BD*( 1) C 25 - C 26 0.58 10.68 0.071 66. CR ( 1) C 26 /333. BD*( 1) C 25 - H 28 0.80 10.46 0.082 67. CR ( 1) C 33 / 76. RY*( 4) C 1 0.75 11.65 0.083 67. CR ( 1) C 33 /242. RY*( 2) C 34 1.42 10.88 0.111 67. CR ( 1) C 33 /282. RY*( 2) C 38 1.48 10.84 0.113 67. CR ( 1) C 33 /335. BD*( 1) C 33 - C 34 0.72 10.68 0.079 67. CR ( 1) C 33 /337. BD*( 1) C 33 - C 38 0.75 10.68 0.081 67. CR ( 1) C 33 /338. BD*( 1) C 34 - C 35 0.90 10.69 0.088 67. CR ( 1) C 33 /339. BD*( 1) C 34 - H 43 0.82 10.47 0.083 67. CR ( 1) C 33 /345. BD*( 1) C 37 - C 38 0.90 10.69 0.088 67. CR ( 1) C 33 /348. BD*( 1) C 38 - H 39 0.78 10.46 0.081 68. CR ( 1) C 34 /231. RY*( 1) C 33 0.60 11.39 0.074 68. CR ( 1) C 34 /232. RY*( 2) C 33 1.98 11.13 0.133 68. CR ( 1) C 34 /252. RY*( 2) C 35 2.02 10.73 0.131 68. CR ( 1) C 34 /299. BD*( 1) C 1 - C 33 1.22 10.46 0.102 68. CR ( 1) C 34 /335. BD*( 1) C 33 - C 34 0.75 10.68 0.080 68. CR ( 1) C 34 /337. BD*( 1) C 33 - C 38 1.00 10.68 0.093 68. CR ( 1) C 34 /338. BD*( 1) C 34 - C 35 0.57 10.68 0.070 68. CR ( 1) C 34 /340. BD*( 1) C 35 - C 36 0.91 10.68 0.089 68. CR ( 1) C 34 /342. BD*( 1) C 35 - H 42 0.78 10.46 0.081 69. CR ( 1) C 35 /242. RY*( 2) C 34 1.81 10.88 0.125 69. CR ( 1) C 35 /262. RY*( 2) C 36 1.90 10.72 0.127 69. CR ( 1) C 35 /335. BD*( 1) C 33 - C 34 1.09 10.69 0.097 69. CR ( 1) C 35 /338. BD*( 1) C 34 - C 35 0.62 10.69 0.073 69. CR ( 1) C 35 /339. BD*( 1) C 34 - H 43 0.76 10.47 0.080 69. CR ( 1) C 35 /340. BD*( 1) C 35 - C 36 0.63 10.69 0.074 69. CR ( 1) C 35 /343. BD*( 1) C 36 - C 37 0.86 10.69 0.086 69. CR ( 1) C 35 /344. BD*( 1) C 36 - H 41 0.85 10.46 0.085 70. CR ( 1) C 36 /252. RY*( 2) C 35 1.74 10.73 0.122 70. CR ( 1) C 36 /255. RY*( 5) C 35 0.60 11.22 0.073 70. CR ( 1) C 36 /272. RY*( 2) C 37 1.71 10.73 0.121 70. CR ( 1) C 36 /275. RY*( 5) C 37 0.61 11.21 0.074 70. CR ( 1) C 36 /338. BD*( 1) C 34 - C 35 0.90 10.69 0.088 70. CR ( 1) C 36 /340. BD*( 1) C 35 - C 36 0.65 10.69 0.075 70. CR ( 1) C 36 /342. BD*( 1) C 35 - H 42 0.82 10.46 0.083 70. CR ( 1) C 36 /343. BD*( 1) C 36 - C 37 0.63 10.68 0.074 70. CR ( 1) C 36 /345. BD*( 1) C 37 - C 38 0.88 10.69 0.087 70. CR ( 1) C 36 /347. BD*( 1) C 37 - H 40 0.81 10.46 0.083 71. CR ( 1) C 37 /262. RY*( 2) C 36 1.88 10.72 0.127 71. CR ( 1) C 37 /282. RY*( 2) C 38 1.73 10.84 0.122 71. CR ( 1) C 37 /337. BD*( 1) C 33 - C 38 1.10 10.68 0.098 71. CR ( 1) C 37 /340. BD*( 1) C 35 - C 36 0.85 10.69 0.086 71. CR ( 1) C 37 /343. BD*( 1) C 36 - C 37 0.63 10.69 0.073 71. CR ( 1) C 37 /344. BD*( 1) C 36 - H 41 0.83 10.46 0.083 71. CR ( 1) C 37 /345. BD*( 1) C 37 - C 38 0.64 10.69 0.074 71. CR ( 1) C 37 /348. BD*( 1) C 38 - H 39 0.79 10.47 0.082 72. CR ( 1) C 38 /231. RY*( 1) C 33 0.75 11.39 0.083 72. CR ( 1) C 38 /232. RY*( 2) C 33 1.83 11.13 0.128 72. CR ( 1) C 38 /272. RY*( 2) C 37 2.03 10.72 0.132 72. CR ( 1) C 38 /299. BD*( 1) C 1 - C 33 1.16 10.46 0.099 72. CR ( 1) C 38 /335. BD*( 1) C 33 - C 34 0.99 10.68 0.093 72. CR ( 1) C 38 /337. BD*( 1) C 33 - C 38 0.74 10.68 0.080 72. CR ( 1) C 38 /343. BD*( 1) C 36 - C 37 0.90 10.68 0.088 72. CR ( 1) C 38 /345. BD*( 1) C 37 - C 38 0.57 10.68 0.070 72. CR ( 1) C 38 /347. BD*( 1) C 37 - H 40 0.81 10.46 0.082 322. BD*( 2) C 21 - C 22 /167. RY*( 3) C 21 0.59 0.86 0.048 322. BD*( 2) C 21 - C 22 /177. RY*( 3) C 22 1.91 1.29 0.107 322. BD*( 2) C 21 - C 22 /301. BD*( 1) C 2 - C 3 1.68 0.30 0.046 322. BD*( 2) C 21 - C 22 /303. BD*( 1) C 2 - H 32 1.18 0.35 0.043 327. BD*( 2) C 23 - C 24 /178. RY*( 4) C 22 0.52 1.29 0.057 327. BD*( 2) C 23 - C 24 /188. RY*( 4) C 23 3.21 0.68 0.102 327. BD*( 2) C 23 - C 24 /197. RY*( 3) C 24 2.91 0.86 0.110 327. BD*( 2) C 23 - C 24 /208. RY*( 4) C 25 0.65 0.79 0.050 332. BD*( 2) C 25 - C 26 /207. RY*( 3) C 25 0.78 1.80 0.082 332. BD*( 2) C 25 - C 26 /208. RY*( 4) C 25 1.47 0.79 0.075 332. BD*( 2) C 25 - C 26 /217. RY*( 3) C 26 1.93 0.72 0.082 336. BD*( 2) C 33 - C 34 /233. RY*( 3) C 33 0.65 0.82 0.049 336. BD*( 2) C 33 - C 34 /243. RY*( 3) C 34 1.89 1.29 0.107 336. BD*( 2) C 33 - C 34 /298. BD*( 1) C 1 - C 4 1.51 0.30 0.044 336. BD*( 2) C 33 - C 34 /300. BD*( 1) C 1 - H 44 1.27 0.35 0.045 341. BD*( 2) C 35 - C 36 /244. RY*( 4) C 34 0.52 1.28 0.056 341. BD*( 2) C 35 - C 36 /254. RY*( 4) C 35 3.04 0.66 0.098 341. BD*( 2) C 35 - C 36 /263. RY*( 3) C 36 1.83 1.29 0.106 341. BD*( 2) C 35 - C 36 /274. RY*( 4) C 37 0.66 0.81 0.051 346. BD*( 2) C 37 - C 38 /264. RY*( 4) C 36 0.54 1.28 0.058 346. BD*( 2) C 37 - C 38 /273. RY*( 3) C 37 0.82 1.78 0.084 346. BD*( 2) C 37 - C 38 /274. RY*( 4) C 37 1.35 0.81 0.073 346. BD*( 2) C 37 - C 38 /283. RY*( 3) C 38 1.98 0.71 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C20H24) 1. BD ( 1) C 1 - C 2 1.97373 -0.54241 337(v),323(v),305(v),308(v) 232(v),166(v),302(g),299(g) 301(g),298(g),307(v),300(g) 303(g),306(v) 2. BD ( 1) C 1 - C 4 1.95906 -0.53777 302(v),305(v),335(v),336(v) 309(v),314(v),299(g),233(v) 297(g),307(g),308(g),306(v) 127(v),304(g),300(g) 3. BD ( 1) C 1 - C 33 1.97274 -0.60062 335(g),337(g),345(v),338(v) 281(v),241(v),103(v),298(g) 300(g),297(g) 4. BD ( 1) C 1 - H 44 1.96626 -0.47679 336(v),307(v),303(v),335(v) 84(v),233(v),103(v) 5. BD ( 1) C 2 - C 3 1.95656 -0.53723 299(v),308(v),322(v),321(v) 315(v),318(v),302(g),167(v) 305(g),297(g),306(g),307(v) 304(g),140(v),303(g) 6. BD ( 1) C 2 - C 21 1.97239 -0.60229 321(g),323(g),331(v),324(v) 215(v),175(v),301(g),93(v) 303(g),297(g),74(v) 7. BD ( 1) C 2 - H 32 1.96688 -0.47668 322(v),306(v),300(v),321(v) 74(v),93(v),167(v) 8. BD ( 1) C 3 - C 4 1.95859 -0.54181 302(v),299(v),310(v),313(v) 319(v),317(v),305(g),308(g) 307(g),306(g),301(g),298(g) 9. BD ( 1) C 3 - C 13 1.98243 -0.58290 320(v),304(g),83(v),103(v) 301(g),306(g),152(v),317(g) 308(v),315(g) 10. BD ( 1) C 3 - C 17 1.97980 -0.57868 316(v),307(v),304(g),103(v) 301(g),303(v),139(v),305(g) 84(v),83(v),319(g),318(g) 11. BD ( 1) C 4 - C 5 1.98001 -0.58209 312(v),306(v),304(g),93(v) 298(g),300(v),126(v),308(g) 74(v),310(g),309(g),73(v) 12. BD ( 1) C 4 - C 9 1.98240 -0.58289 311(v),304(g),73(v),93(v) 307(g),298(g),113(v),305(v) 313(g),314(g),299(v) 13. BD ( 1) C 5 - H 6 1.98760 -0.47738 298(v),307(g) 14. BD ( 1) C 5 - H 7 1.98729 -0.47667 304(v),307(g) 15. BD ( 1) C 5 - H 8 1.98893 -0.47935 308(v),104(v) 16. BD ( 1) C 9 - H 10 1.98973 -0.48309 307(v),104(v) 17. BD ( 1) C 9 - H 11 1.98806 -0.48053 304(v) 18. BD ( 1) C 9 - H 12 1.98844 -0.47923 298(v),105(v) 19. BD ( 1) C 13 - H 14 1.98881 -0.47951 301(v),95(v) 20. BD ( 1) C 13 - H 15 1.98994 -0.48295 306(v),94(v) 21. BD ( 1) C 13 - H 16 1.98733 -0.48059 304(v) 22. BD ( 1) C 17 - H 18 1.98756 -0.47582 301(v) 23. BD ( 1) C 17 - H 19 1.98721 -0.47608 304(v),306(g) 24. BD ( 1) C 17 - H 20 1.98920 -0.47919 305(v),94(v) 25. BD ( 1) C 21 - C 22 1.96804 -0.70714 323(g),324(g),302(g),334(v) 328(v),186(v),325(g),83(v) 185(v),216(v),301(v) 26. BD ( 2) C 21 - C 22 1.65663 -0.24038 327(v),332(v),301(v),303(v) 188(v),217(v),187(v),178(g) 27. BD ( 1) C 21 - C 26 1.96656 -0.70331 321(g),331(g),325(v),302(g) 333(v),83(v),206(v),297(v) 334(g),205(v),176(v) 28. BD ( 1) C 22 - C 23 1.97375 -0.70748 321(g),302(v),326(g),330(v) 165(v),196(v),325(g),328(g) 195(v) 29. BD ( 1) C 22 - H 31 1.97656 -0.49466 323(v),326(v),321(g),165(v) 185(v),324(g),166(v) 30. BD ( 1) C 23 - C 24 1.97505 -0.70897 324(g),329(g),333(v),325(v) 206(v),330(g),328(g),176(v) 175(v),205(v) 31. BD ( 2) C 23 - C 24 1.67102 -0.24243 332(v),322(v),208(v),178(v) 32. BD ( 1) C 23 - H 30 1.97918 -0.49631 321(v),329(v),324(g),195(v) 175(v),326(g) 33. BD ( 1) C 24 - C 25 1.97495 -0.70988 331(g),326(g),328(v),334(v) 186(v),216(v),330(g),333(g) 215(v),185(v) 34. BD ( 1) C 24 - H 29 1.97935 -0.49706 324(v),331(v),185(v),205(v) 326(g),329(g) 35. BD ( 1) C 25 - C 26 1.97398 -0.70977 323(g),329(g),302(v),330(v) 166(v),196(v),334(g),333(g) 195(v) 36. BD ( 2) C 25 - C 26 1.67841 -0.24377 322(v),327(v),198(v),167(v) 37. BD ( 1) C 25 - H 28 1.97914 -0.49766 323(v),326(v),331(g),195(v) 215(v),329(g) 38. BD ( 1) C 26 - H 27 1.97712 -0.49572 321(v),329(v),165(v),323(g) 205(v),331(g) 39. BD ( 1) C 33 - C 34 1.96808 -0.70479 337(g),338(g),299(g),348(v) 342(v),252(v),339(g),73(v) 251(v),298(v),282(v) 40. BD ( 2) C 33 - C 34 1.65556 -0.23977 341(v),346(v),300(v),298(v) 254(v),283(v),244(g) 41. BD ( 1) C 33 - C 38 1.96739 -0.70418 335(g),345(g),339(v),299(g) 347(v),272(v),73(v),348(g) 297(v),271(v),242(v) 42. BD ( 1) C 34 - C 35 1.97379 -0.70720 335(g),299(v),340(g),344(v) 232(v),262(v),339(g),342(g) 231(v),261(v) 43. BD ( 1) C 34 - H 43 1.97659 -0.49369 337(v),340(v),231(v),335(g) 251(v),338(g) 44. BD ( 1) C 35 - C 36 1.97515 -0.70998 338(g),343(g),347(v),339(v) 272(v),344(g),342(g),242(v) 241(v),271(v) 45. BD ( 2) C 35 - C 36 1.66984 -0.24264 346(v),336(v),274(v),244(v) 264(g) 46. BD ( 1) C 35 - H 42 1.97914 -0.49642 335(v),343(v),338(g),261(v) 241(v),340(g) 47. BD ( 1) C 36 - C 37 1.97492 -0.70897 345(g),340(g),342(v),348(v) 252(v),282(v),344(g),347(g) 281(v),251(v) 48. BD ( 1) C 36 - H 41 1.97938 -0.49695 338(v),345(v),251(v),271(v) 340(g),343(g) 49. BD ( 1) C 37 - C 38 1.97408 -0.70945 337(g),299(v),343(g),344(v) 232(v),262(v),348(g),347(g) 231(v),261(v) 50. BD ( 2) C 37 - C 38 1.67719 -0.24341 336(v),341(v),264(v),233(v) 274(g) 51. BD ( 1) C 37 - H 40 1.97916 -0.49743 337(v),340(v),345(g),261(v) 281(v),343(g) 52. BD ( 1) C 38 - H 39 1.97730 -0.49509 335(v),343(v),231(v),337(g) 271(v),345(g) 53. CR ( 1) C 1 1.99910 -10.03823 104(v),231(v),335(v),337(v) 83(v) 54. CR ( 1) C 2 1.99910 -10.03631 94(v),321(v),165(v),323(v) 73(v) 55. CR ( 1) C 3 1.99902 -10.04231 105(v),154(v),141(v),85(v) 56. CR ( 1) C 4 1.99902 -10.04322 95(v),115(v),128(v),75(v) 57. CR ( 1) C 5 1.99936 -10.03808 103(v) 58. CR ( 1) C 9 1.99936 -10.04020 104(v),103(v) 59. CR ( 1) C 13 1.99937 -10.04026 94(v),93(v) 60. CR ( 1) C 17 1.99937 -10.03788 93(v) 61. CR ( 1) C 21 1.99891 -10.00583 216(v),176(v),331(v),324(v) 325(v),334(v),323(g),86(v) 321(g) 62. CR ( 1) C 22 1.99886 -10.00471 166(v),186(v),302(v),323(v) 326(v),321(g),328(v),324(g) 63. CR ( 1) C 23 1.99894 -10.01063 196(v),176(v),321(v),329(v) 330(v),325(v),324(g),326(g) 64. CR ( 1) C 24 1.99892 -10.00981 186(v),206(v),324(v),331(v) 333(v),328(v),329(g),326(g) 209(v),189(v) 65. CR ( 1) C 25 1.99892 -10.01061 196(v),216(v),323(v),326(v) 330(v),334(v),331(g),329(g) 199(v) 66. CR ( 1) C 26 1.99889 -10.00460 206(v),165(v),302(v),321(v) 329(v),333(v),166(v),323(g) 331(g) 67. CR ( 1) C 33 1.99890 -10.00762 282(v),242(v),345(v),338(v) 339(v),348(v),337(g),76(v) 335(g) 68. CR ( 1) C 34 1.99888 -10.00509 252(v),232(v),299(v),337(v) 340(v),342(v),335(g),231(v) 338(g) 69. CR ( 1) C 35 1.99893 -10.01027 262(v),242(v),335(v),343(v) 344(v),339(v),340(g),338(g) 70. CR ( 1) C 36 1.99891 -10.00985 252(v),272(v),338(v),345(v) 342(v),347(v),340(g),343(g) 275(v),255(v) 71. CR ( 1) C 37 1.99892 -10.01108 262(v),282(v),337(v),340(v) 344(v),348(v),345(g),343(g) 72. CR ( 1) C 38 1.99889 -10.00572 272(v),232(v),299(v),335(v) 343(v),347(v),231(v),337(g) 345(g) 73. RY*( 1) C 1 0.00586 1.08648 74. RY*( 2) C 1 0.00412 1.09040 75. RY*( 3) C 1 0.00191 1.13348 76. RY*( 4) C 1 0.00107 1.63823 77. RY*( 5) C 1 0.00036 2.22194 78. RY*( 6) C 1 0.00030 2.08178 79. RY*( 7) C 1 0.00015 2.09468 80. RY*( 8) C 1 0.00006 2.23577 81. RY*( 9) C 1 0.00003 2.41001 82. RY*( 10) C 1 0.00002 4.14570 83. RY*( 1) C 2 0.00612 1.13273 84. RY*( 2) C 2 0.00394 1.07725 85. RY*( 3) C 2 0.00192 1.11854 86. RY*( 4) C 2 0.00112 1.68283 87. RY*( 5) C 2 0.00037 2.19554 88. RY*( 6) C 2 0.00033 2.09259 89. RY*( 7) C 2 0.00014 2.11116 90. RY*( 8) C 2 0.00007 2.24192 91. RY*( 9) C 2 0.00003 2.33171 92. RY*( 10) C 2 0.00002 4.22049 93. RY*( 1) C 3 0.00445 1.20097 94. RY*( 2) C 3 0.00325 1.01625 95. RY*( 3) C 3 0.00198 0.99288 96. RY*( 4) C 3 0.00101 1.78182 97. RY*( 5) C 3 0.00064 2.28588 98. RY*( 6) C 3 0.00040 2.04163 99. RY*( 7) C 3 0.00022 2.16113 100. RY*( 8) C 3 0.00020 2.23059 101. RY*( 9) C 3 0.00014 2.22717 102. RY*( 10) C 3 0.00002 4.17321 103. RY*( 1) C 4 0.00447 1.20404 104. RY*( 2) C 4 0.00327 1.03700 105. RY*( 3) C 4 0.00194 0.99215 106. RY*( 4) C 4 0.00102 1.77987 107. RY*( 5) C 4 0.00061 2.26664 108. RY*( 6) C 4 0.00040 2.04447 109. RY*( 7) C 4 0.00021 2.15314 110. RY*( 8) C 4 0.00019 2.25163 111. RY*( 9) C 4 0.00015 2.22621 112. RY*( 10) C 4 0.00002 4.15821 113. RY*( 1) C 5 0.00284 0.93788 114. RY*( 2) C 5 0.00189 1.02084 115. RY*( 3) C 5 0.00085 1.08455 116. RY*( 4) C 5 0.00018 1.17524 117. RY*( 5) C 5 0.00009 1.85826 118. RY*( 6) C 5 0.00005 2.02981 119. RY*( 7) C 5 0.00002 2.10199 120. RY*( 8) C 5 0.00001 2.02295 121. RY*( 9) C 5 0.00001 2.15154 122. RY*( 10) C 5 0.00000 4.02630 123. RY*( 1) H 6 0.00094 0.71413 124. RY*( 1) H 7 0.00099 0.74254 125. RY*( 1) H 8 0.00075 0.74607 126. RY*( 1) C 9 0.00268 0.94343 127. RY*( 2) C 9 0.00205 0.99100 128. RY*( 3) C 9 0.00071 1.10369 129. RY*( 4) C 9 0.00013 1.13405 130. RY*( 5) C 9 0.00005 1.87578 131. RY*( 6) C 9 0.00003 2.12650 132. RY*( 7) C 9 0.00000 3.98195 133. RY*( 8) C 9 0.00001 2.04508 134. RY*( 9) C 9 0.00001 2.05844 135. RY*( 10) C 9 0.00001 2.02589 136. RY*( 1) H 10 0.00076 0.73405 137. RY*( 1) H 11 0.00098 0.72416 138. RY*( 1) H 12 0.00104 0.69666 139. RY*( 1) C 13 0.00272 0.94817 140. RY*( 2) C 13 0.00202 0.98490 141. RY*( 3) C 13 0.00073 1.09252 142. RY*( 4) C 13 0.00013 1.11373 143. RY*( 5) C 13 0.00005 1.91157 144. RY*( 6) C 13 0.00003 2.12726 145. RY*( 7) C 13 0.00000 3.98144 146. RY*( 8) C 13 0.00001 2.04173 147. RY*( 9) C 13 0.00001 2.04852 148. RY*( 10) C 13 0.00001 2.03113 149. RY*( 1) H 14 0.00103 0.69143 150. RY*( 1) H 15 0.00078 0.72925 151. RY*( 1) H 16 0.00097 0.73909 152. RY*( 1) C 17 0.00284 0.94773 153. RY*( 2) C 17 0.00184 1.02934 154. RY*( 3) C 17 0.00087 1.11705 155. RY*( 4) C 17 0.00018 1.15408 156. RY*( 5) C 17 0.00009 1.86446 157. RY*( 6) C 17 0.00005 2.05534 158. RY*( 7) C 17 0.00003 2.05551 159. RY*( 8) C 17 0.00001 2.03484 160. RY*( 9) C 17 0.00001 2.16726 161. RY*( 10) C 17 0.00000 4.02751 162. RY*( 1) H 18 0.00093 0.71578 163. RY*( 1) H 19 0.00097 0.74792 164. RY*( 1) H 20 0.00075 0.75005 165. RY*( 1) C 21 0.00544 1.32476 166. RY*( 2) C 21 0.00514 1.18435 167. RY*( 3) C 21 0.00325 0.93129 168. RY*( 4) C 21 0.00071 1.66293 169. RY*( 5) C 21 0.00065 1.58742 170. RY*( 6) C 21 0.00022 2.23920 171. RY*( 7) C 21 0.00019 2.28566 172. RY*( 8) C 21 0.00009 3.50983 173. RY*( 9) C 21 0.00006 2.82143 174. RY*( 10) C 21 0.00002 2.67946 175. RY*( 1) C 22 0.00502 1.34429 176. RY*( 2) C 22 0.00266 0.85857 177. RY*( 3) C 22 0.00071 1.36535 178. RY*( 4) C 22 0.00062 1.35438 179. RY*( 5) C 22 0.00035 1.22416 180. RY*( 6) C 22 0.00012 2.49252 181. RY*( 7) C 22 0.00006 3.36331 182. RY*( 8) C 22 0.00003 2.50223 183. RY*( 9) C 22 0.00001 2.82673 184. RY*( 10) C 22 0.00001 1.84820 185. RY*( 1) C 23 0.00530 1.31755 186. RY*( 2) C 23 0.00339 0.72204 187. RY*( 3) C 23 0.00069 1.98108 188. RY*( 4) C 23 0.00057 0.74793 189. RY*( 5) C 23 0.00038 1.20092 190. RY*( 6) C 23 0.00014 2.44348 191. RY*( 7) C 23 0.00006 3.43667 192. RY*( 8) C 23 0.00001 2.66387 193. RY*( 9) C 23 0.00001 2.43288 194. RY*( 10) C 23 0.00000 1.86389 195. RY*( 1) C 24 0.00504 1.32619 196. RY*( 2) C 24 0.00314 0.70613 197. RY*( 3) C 24 0.00066 0.93129 198. RY*( 4) C 24 0.00064 1.77571 199. RY*( 5) C 24 0.00032 1.22213 200. RY*( 6) C 24 0.00013 2.44899 201. RY*( 7) C 24 0.00005 3.37832 202. RY*( 8) C 24 0.00001 2.02926 203. RY*( 9) C 24 0.00000 2.01764 204. RY*( 10) C 24 0.00001 2.93660 205. RY*( 1) C 25 0.00522 1.31601 206. RY*( 2) C 25 0.00346 0.71424 207. RY*( 3) C 25 0.00072 1.87163 208. RY*( 4) C 25 0.00055 0.85975 209. RY*( 5) C 25 0.00039 1.20594 210. RY*( 6) C 25 0.00014 2.44797 211. RY*( 7) C 25 0.00005 3.41658 212. RY*( 8) C 25 0.00001 2.97912 213. RY*( 9) C 25 0.00002 2.17325 214. RY*( 10) C 25 0.00000 1.81713 215. RY*( 1) C 26 0.00526 1.35883 216. RY*( 2) C 26 0.00272 0.83649 217. RY*( 3) C 26 0.00079 0.78660 218. RY*( 4) C 26 0.00065 1.98802 219. RY*( 5) C 26 0.00043 1.13577 220. RY*( 6) C 26 0.00013 2.46209 221. RY*( 7) C 26 0.00007 3.40745 222. RY*( 8) C 26 0.00005 2.13068 223. RY*( 9) C 26 0.00003 2.50961 224. RY*( 10) C 26 0.00001 2.65631 225. RY*( 1) H 27 0.00114 0.68354 226. RY*( 1) H 28 0.00102 0.58172 227. RY*( 1) H 29 0.00098 0.58395 228. RY*( 1) H 30 0.00102 0.58409 229. RY*( 1) H 31 0.00117 0.65987 230. RY*( 1) H 32 0.00171 0.75427 231. RY*( 1) C 33 0.00531 1.38829 232. RY*( 2) C 33 0.00511 1.12884 233. RY*( 3) C 33 0.00318 0.88970 234. RY*( 4) C 33 0.00068 1.86278 235. RY*( 5) C 33 0.00063 1.38556 236. RY*( 6) C 33 0.00021 2.36407 237. RY*( 7) C 33 0.00018 2.15901 238. RY*( 8) C 33 0.00009 3.38661 239. RY*( 9) C 33 0.00006 2.90931 240. RY*( 10) C 33 0.00002 2.67466 241. RY*( 1) C 34 0.00503 1.34448 242. RY*( 2) C 34 0.00263 0.87081 243. RY*( 3) C 34 0.00072 1.36327 244. RY*( 4) C 34 0.00063 1.35129 245. RY*( 5) C 34 0.00035 1.18979 246. RY*( 6) C 34 0.00012 2.48348 247. RY*( 7) C 34 0.00006 3.39251 248. RY*( 8) C 34 0.00004 2.48575 249. RY*( 9) C 34 0.00001 2.66678 250. RY*( 10) C 34 0.00001 2.02919 251. RY*( 1) C 35 0.00528 1.31694 252. RY*( 2) C 35 0.00340 0.72007 253. RY*( 3) C 35 0.00068 2.00208 254. RY*( 4) C 35 0.00057 0.72688 255. RY*( 5) C 35 0.00039 1.20930 256. RY*( 6) C 35 0.00014 2.44627 257. RY*( 7) C 35 0.00005 3.43342 258. RY*( 8) C 35 0.00001 2.62207 259. RY*( 9) C 35 0.00002 2.59114 260. RY*( 10) C 35 0.00000 1.74232 261. RY*( 1) C 36 0.00505 1.32506 262. RY*( 2) C 36 0.00315 0.70560 263. RY*( 3) C 36 0.00066 1.35999 264. RY*( 4) C 36 0.00062 1.34788 265. RY*( 5) C 36 0.00031 1.22294 266. RY*( 6) C 36 0.00013 2.44988 267. RY*( 7) C 36 0.00005 3.37825 268. RY*( 8) C 36 0.00001 3.05706 269. RY*( 9) C 36 0.00001 2.03143 270. RY*( 10) C 36 0.00001 1.89172 271. RY*( 1) C 37 0.00522 1.31520 272. RY*( 2) C 37 0.00343 0.71647 273. RY*( 3) C 37 0.00072 1.84894 274. RY*( 4) C 37 0.00055 0.87885 275. RY*( 5) C 37 0.00039 1.19639 276. RY*( 6) C 37 0.00014 2.44530 277. RY*( 7) C 37 0.00005 3.42238 278. RY*( 8) C 37 0.00001 2.90840 279. RY*( 9) C 37 0.00001 2.18926 280. RY*( 10) C 37 0.00000 1.87736 281. RY*( 1) C 38 0.00525 1.35925 282. RY*( 2) C 38 0.00270 0.82746 283. RY*( 3) C 38 0.00079 0.77634 284. RY*( 4) C 38 0.00066 1.97893 285. RY*( 5) C 38 0.00042 1.14246 286. RY*( 6) C 38 0.00013 2.46373 287. RY*( 7) C 38 0.00007 3.48569 288. RY*( 8) C 38 0.00005 2.08560 289. RY*( 9) C 38 0.00003 2.40274 290. RY*( 10) C 38 0.00001 2.70453 291. RY*( 1) H 39 0.00114 0.67416 292. RY*( 1) H 40 0.00101 0.58224 293. RY*( 1) H 41 0.00097 0.58408 294. RY*( 1) H 42 0.00102 0.58402 295. RY*( 1) H 43 0.00120 0.66696 296. RY*( 1) H 44 0.00167 0.75915 297. BD*( 1) C 1 - C 2 0.01349 0.37426 298. BD*( 1) C 1 - C 4 0.02992 0.36945 299. BD*( 1) C 1 - C 33 0.03185 0.45271 300. BD*( 1) C 1 - H 44 0.02025 0.42817 301. BD*( 1) C 2 - C 3 0.03040 0.37194 302. BD*( 1) C 2 - C 21 0.03236 0.45767 303. BD*( 1) C 2 - H 32 0.02006 0.42855 304. BD*( 1) C 3 - C 4 0.03693 0.37394 305. BD*( 1) C 3 - C 13 0.01999 0.39071 306. BD*( 1) C 3 - C 17 0.01920 0.38847 307. BD*( 1) C 4 - C 5 0.01925 0.39238 308. BD*( 1) C 4 - C 9 0.02010 0.39159 309. BD*( 1) C 5 - H 6 0.00718 0.43379 310. BD*( 1) C 5 - H 7 0.00761 0.43859 311. BD*( 1) C 5 - H 8 0.00653 0.43531 312. BD*( 1) C 9 - H 10 0.00684 0.43377 313. BD*( 1) C 9 - H 11 0.00669 0.43529 314. BD*( 1) C 9 - H 12 0.00713 0.43006 315. BD*( 1) C 13 - H 14 0.00737 0.43019 316. BD*( 1) C 13 - H 15 0.00687 0.43605 317. BD*( 1) C 13 - H 16 0.00678 0.43513 318. BD*( 1) C 17 - H 18 0.00711 0.43233 319. BD*( 1) C 17 - H 19 0.00755 0.44078 320. BD*( 1) C 17 - H 20 0.00673 0.43492 321. BD*( 1) C 21 - C 22 0.02807 0.68085 322. BD*( 2) C 21 - C 22 0.33965 0.07449 332(v),327(v),177(g),301(v) 303(v),167(g) 323. BD*( 1) C 21 - C 26 0.02690 0.67210 324. BD*( 1) C 22 - C 23 0.01883 0.67800 325. BD*( 1) C 22 - H 31 0.01852 0.45692 326. BD*( 1) C 23 - C 24 0.02010 0.67548 327. BD*( 2) C 23 - C 24 0.33214 0.06834 332(v),322(v),188(g),197(g) 208(v),178(v) 328. BD*( 1) C 23 - H 30 0.01655 0.45521 329. BD*( 1) C 24 - C 25 0.02011 0.67662 330. BD*( 1) C 24 - H 29 0.01702 0.45201 331. BD*( 1) C 25 - C 26 0.01922 0.68006 332. BD*( 2) C 25 - C 26 0.32665 0.06868 327(v),322(v),217(g),208(g) 207(g) 333. BD*( 1) C 25 - H 28 0.01676 0.45100 334. BD*( 1) C 26 - H 27 0.01850 0.45708 335. BD*( 1) C 33 - C 34 0.02761 0.67659 336. BD*( 2) C 33 - C 34 0.34078 0.07354 341(v),346(v),243(g),298(v) 300(v),233(g) 337. BD*( 1) C 33 - C 38 0.02677 0.67268 338. BD*( 1) C 34 - C 35 0.01886 0.67762 339. BD*( 1) C 34 - H 43 0.01811 0.45901 340. BD*( 1) C 35 - C 36 0.02016 0.67772 341. BD*( 2) C 35 - C 36 0.33222 0.06885 346(v),336(v),254(g),263(g) 274(v),244(v) 342. BD*( 1) C 35 - H 42 0.01665 0.45442 343. BD*( 1) C 36 - C 37 0.02006 0.67498 344. BD*( 1) C 36 - H 41 0.01707 0.45083 345. BD*( 1) C 37 - C 38 0.01914 0.67809 346. BD*( 2) C 37 - C 38 0.32796 0.06849 341(v),336(v),283(g),274(g) 273(g),264(v) 347. BD*( 1) C 37 - H 40 0.01659 0.45191 348. BD*( 1) C 38 - H 39 0.01830 0.45469 ------------------------------- Total Lewis 140.94883 ( 97.8811%) Valence non-Lewis 2.81752 ( 1.9566%) Rydberg non-Lewis 0.23365 ( 0.1623%) ------------------------------- Total unit 1 144.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C20H24\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C20H24\\0,1\C\C,1,1.55743358\C,2,1.558742917,1,89.82146429\C,1,1.561 594465,2,89.0940586,3,-12.57950603,0\C,4,1.536760575,1,114.2311736,2,- 103.4152935,0\H,5,1.113375364,4,110.7740845,1,165.914643,0\H,5,1.11365 4736,4,111.6481739,1,-75.6693072,0\H,5,1.113596474,4,112.5349316,1,44. 36821893,0\C,4,1.537896762,1,113.2475813,2,130.3525206,0\H,9,1.1129683 19,4,113.3935171,1,-44.33792346,0\H,9,1.112677279,4,111.3196053,1,75.0 6693404,0\H,9,1.113208382,4,110.2324972,1,-165.8969593,0\C,3,1.5385382 78,2,113.1781566,1,131.7646243,0\H,13,1.113598961,3,111.2156173,2,-168 .2915232,0\H,13,1.111638162,3,113.5424724,2,-46.28654417,0\H,13,1.1127 59017,3,111.2080583,2,72.76511282,0\C,3,1.540787724,2,114.1812809,1,-1 03.6642084,0\H,17,1.11463299,3,110.1801322,2,167.9647785,0\H,17,1.1134 27182,3,111.7698756,2,-74.37998869,0\H,17,1.114661668,3,113.0389202,2, 46.10255881,0\C,2,1.51065804,1,120.3891303,4,-132.6446501,0\C,21,1.343 849039,2,123.2080839,1,-13.53123268,0\C,22,1.343016232,21,121.0027326, 2,178.4635061,0\C,23,1.341736768,22,120.5097523,21,0.60858749,0\C,24,1 .340606048,23,119.2225784,22,1.3578491,0\C,25,1.341124299,24,119.75736 06,23,-1.07423225,0\H,26,1.101621414,25,118.1877735,24,179.4350961,0\H ,25,1.10470952,24,120.2216673,23,178.9494883,0\H,24,1.10489571,23,120. 5269705,22,-179.7201198,0\H,23,1.1029689,22,119.9644073,21,-179.479205 1,0\H,22,1.101687335,21,121.1313918,2,-1.50008754,0\H,2,1.114869036,1, 111.4176629,4,96.76632616,0\C,1,1.515480093,2,118.7354863,3,-134.49674 63,0\C,33,1.346310631,1,122.2973622,2,-18.47974876,0\C,34,1.343589218, 33,121.50552,1,178.9820803,0\C,35,1.340223545,34,120.2629459,33,0.9644 3178,0\C,36,1.341641876,35,119.1674615,34,1.30651274,0\C,37,1.34230531 8,36,119.9682008,35,-1.46235795,0\H,38,1.102289042,37,118.2500365,36,1 79.3404262,0\H,37,1.104301046,36,119.6415178,35,178.6244622,0\H,36,1.1 0564659,35,120.6165523,34,-179.8150021,0\H,35,1.10344932,34,120.021248 4,33,-179.1204202,0\H,34,1.101114012,33,120.7777922,1,-1.03191885,0\H, 1,1.115538982,2,111.62972,3,96.59745448,0\\Version=ES64L-G16RevB.01\St ate=1-A\HF=-776.5245866\RMSD=3.769e-09\Dipole=0.1259075,0.0153315,0.00 57309\Quadrupole=-1.1358911,-0.9840739,2.119965,0.0293132,0.0456635,-0 .6497391\PG=C01 [X(C20H24)]\\@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 12 minutes 57.7 seconds. Elapsed time: 0 days 0 hours 12 minutes 57.2 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:23:45 2019.