Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610654/Gau-19043.inp" -scrdir="/scratch/webmo-5066/610654/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19044. 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; ------ C20H16 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 1 B7 2 A6 3 D5 0 C 8 B8 1 A7 2 D6 0 C 9 B9 8 A8 1 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 8 A12 1 D11 0 H 14 B14 9 A13 8 D12 0 H 13 B15 14 A14 9 D13 0 H 12 B16 13 A15 14 D14 0 H 11 B17 10 A16 9 D15 0 H 10 B18 9 A17 8 D16 0 H 8 B19 1 A18 2 D17 0 H 6 B20 5 A19 4 D18 0 H 5 B21 4 A20 3 D19 0 H 4 B22 5 A21 6 D20 0 H 3 B23 4 A22 5 D21 0 H 1 B24 2 A23 3 D22 0 C 1 B25 2 A24 3 D23 0 C 26 B26 1 A25 2 D24 0 C 27 B27 26 A26 1 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 H 31 B31 30 A30 29 D29 0 H 30 B32 29 A31 28 D30 0 H 29 B33 28 A32 27 D31 0 H 28 B34 27 A33 26 D32 0 H 27 B35 26 A34 1 D33 0 Variables: B1 1.52508 B2 1.38888 B3 1.40363 B4 1.40321 B5 1.40363 B6 1.38888 B7 1.62217 B8 1.50746 B9 1.40255 B10 1.39501 B11 1.39638 B12 1.39595 B13 1.40224 B14 1.08787 B15 1.08705 B16 1.08679 B17 1.08711 B18 1.08698 B19 1.09658 B20 1.08695 B21 1.08718 B22 1.08718 B23 1.08695 B24 1.09658 B25 1.50746 B26 1.40255 B27 1.39501 B28 1.39638 B29 1.39595 B30 1.39517 B31 1.08787 B32 1.08705 B33 1.08679 B34 1.08711 B35 1.08698 A1 143.38193 A2 115.9654 A3 121.69309 A4 121.69309 A5 115.9654 A6 85.63187 A7 117.37633 A8 121.55488 A9 120.78039 A10 120.26411 A11 119.5097 A12 120.02423 A13 119.27512 A14 119.76843 A15 120.24268 A16 119.68135 A17 119.39828 A18 109.28917 A19 120.99254 A20 118.92249 A21 118.92249 A22 120.99254 A23 112.23435 A24 120.5981 A25 121.55488 A26 120.78039 A27 120.26411 A28 119.5097 A29 120.09642 A30 119.76606 A31 120.13445 A32 120.24689 A33 119.68135 A34 119.39828 D1 -177.34486 D2 -0.02011 D3 -0.47632 D4 -0.02011 D5 -178.05155 D6 -125.40805 D7 75.81114 D8 -177.79244 D9 -0.01421 D10 -0.09499 D11 -102.13776 D12 -2.26337 D13 179.85123 D14 179.71601 D15 -179.76007 D16 2.76465 D17 109.00286 D18 -179.74117 D19 179.7157 D20 179.7157 D21 -179.74117 D22 72.88075 D23 -58.67133 D24 -26.1105 D25 -177.79244 D26 -0.01421 D27 -0.09499 D28 0.0256 D29 -179.82795 D30 -179.66997 D31 -179.78539 D32 -179.76007 D33 2.76465 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 1.525083 3 6 0 0.828436 0.000000 2.639838 4 6 0 0.183216 -0.058459 3.885004 5 6 0 -1.215083 -0.112959 3.988894 6 6 0 -2.039904 -0.101867 2.853240 7 6 0 -1.387929 -0.033532 1.628804 8 6 0 -1.616528 0.054994 0.123552 9 6 0 -2.403428 -1.009914 -0.596997 10 6 0 -2.487937 -2.320173 -0.103810 11 6 0 -3.182623 -3.304341 -0.807288 12 6 0 -3.806495 -2.996148 -2.017942 13 6 0 -3.731667 -1.695138 -2.518400 14 6 0 -3.037408 -0.712625 -1.811888 15 1 0 -2.984881 0.300196 -2.205466 16 1 0 -4.218108 -1.442728 -3.457201 17 1 0 -4.350561 -3.762241 -2.564027 18 1 0 -3.240088 -4.313259 -0.406545 19 1 0 -2.012894 -2.565768 0.842521 20 1 0 -1.969887 1.046196 -0.184898 21 1 0 -3.122109 -0.140319 2.947100 22 1 0 -1.667451 -0.161854 4.976279 23 1 0 0.778684 -0.064980 4.794580 24 1 0 1.912641 0.037677 2.572495 25 1 0 0.298789 -0.970069 -0.414941 26 6 0 0.674661 1.108373 -0.767316 27 6 0 0.837876 2.388153 -0.217154 28 6 0 1.423571 3.414528 -0.958485 29 6 0 1.857571 3.179864 -2.264800 30 6 0 1.702877 1.909782 -2.823053 31 6 0 1.118067 0.884885 -2.078695 32 1 0 1.002705 -0.103603 -2.518073 33 1 0 2.041993 1.714424 -3.837212 34 1 0 2.316986 3.978738 -2.840867 35 1 0 1.544872 4.398725 -0.513002 36 1 0 0.511129 2.576320 0.802334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525083 0.000000 3 C 2.766776 1.388879 0.000000 4 C 3.889761 2.367744 1.403625 0.000000 5 C 4.171386 2.749464 2.451261 1.403211 0.000000 6 C 3.508926 2.436306 2.878071 2.451261 1.403625 7 C 2.140204 1.392203 2.436306 2.749464 2.367744 8 C 1.622175 2.140204 3.508926 4.171386 3.889761 9 C 2.674472 3.361490 4.684226 5.261589 4.821524 10 C 3.403500 3.771780 4.889697 5.306698 4.821015 11 C 4.658269 5.146621 6.236180 6.624366 6.087651 12 C 5.247704 6.001610 7.221800 7.706658 7.149145 13 C 4.810526 5.757480 7.090518 7.681705 7.154115 14 C 3.607855 4.568266 5.938892 6.576847 6.109791 15 H 3.723401 4.787131 6.173206 6.874539 6.455462 16 H 5.641466 6.685585 8.045057 8.671552 8.138229 17 H 6.297307 7.057100 8.249647 8.709945 8.129530 18 H 5.409959 5.730057 6.666149 6.945482 6.408046 19 H 3.368197 3.331786 4.229263 4.512892 4.068469 20 H 2.238117 2.810519 4.111480 4.734998 4.397035 21 H 4.295655 3.433568 3.964960 3.436791 2.173208 22 H 5.250709 3.836319 3.422660 2.150939 1.087178 23 H 4.857836 3.361575 2.156296 1.087178 2.150939 24 H 3.205830 2.180984 1.086948 2.173208 3.436791 25 H 1.096579 2.189521 3.248574 4.397035 4.734998 26 C 1.507459 2.634151 3.586201 4.821524 5.261589 27 C 2.540171 3.072572 3.723676 4.821015 5.306698 28 C 3.821550 4.455745 4.996110 6.087651 6.624366 29 C 4.323358 5.284440 5.935160 7.149145 7.706658 30 C 3.810077 5.045130 5.852785 7.154115 7.681705 31 C 2.520727 3.875604 4.809517 6.109791 6.576847 32 H 2.712350 4.166924 5.161894 6.455462 6.874539 33 H 4.672599 5.988588 6.809122 8.138229 8.671552 34 H 5.410111 6.345100 6.934282 8.129530 8.709945 35 H 4.690265 5.088144 5.459164 6.408046 6.945482 36 H 2.746346 2.724159 3.180335 4.068469 4.512892 6 7 8 9 10 6 C 0.000000 7 C 1.388879 0.000000 8 C 2.766776 1.525083 0.000000 9 C 3.586201 2.634151 1.507459 0.000000 10 C 3.723676 3.072572 2.540171 1.402553 0.000000 11 C 4.996110 4.455745 3.821550 2.432234 1.395011 12 C 5.935160 5.284440 4.323358 2.816524 2.420627 13 C 5.852785 5.045130 3.810077 2.434243 2.787073 14 C 4.809517 3.875604 2.520727 1.402238 2.409078 15 H 5.161894 4.166924 2.712350 2.154448 3.395621 16 H 6.809122 5.988588 4.672599 3.414843 3.874097 17 H 6.934282 6.345100 5.410111 3.903311 3.406112 18 H 5.459164 5.088144 4.690265 3.412969 2.151690 19 H 3.180335 2.724159 2.746346 2.155322 1.086980 20 H 3.248574 2.189521 1.096579 2.141348 3.406962 21 H 1.086948 2.180984 3.205830 3.719318 3.802893 22 H 2.156296 3.361575 4.857836 5.685268 5.580219 23 H 3.422660 3.836319 5.250709 6.331497 6.304835 24 H 3.964960 3.433568 4.295655 5.456334 5.664553 25 H 4.111480 2.810519 2.238117 2.708637 3.112141 26 C 4.684226 3.361490 2.674472 3.740426 4.711390 27 C 4.889697 3.771780 3.403500 4.711390 5.765606 28 C 6.236180 5.146621 4.658269 5.861082 6.994080 29 C 7.221800 6.001610 5.247704 6.204185 7.335102 30 C 7.090518 5.757480 4.810526 5.508329 6.545970 31 C 5.938892 4.568266 3.607855 4.264577 5.213044 32 H 6.173206 4.787131 3.723401 4.014184 4.788155 33 H 8.045057 6.685585 5.641466 6.138631 7.122958 34 H 8.249647 7.057100 6.297307 7.225228 8.381828 35 H 6.666149 5.730057 5.409959 6.696978 7.846947 36 H 4.229263 3.331786 3.368197 4.828441 5.813014 11 12 13 14 15 11 C 0.000000 12 C 1.396381 0.000000 13 C 2.412237 1.395953 0.000000 14 C 2.783397 2.418353 1.395165 0.000000 15 H 3.871264 3.402366 2.153363 1.087874 0.000000 16 H 3.399981 2.157315 1.087052 2.152709 2.474969 17 H 2.158677 1.086792 2.158247 3.404445 4.300819 18 H 1.087112 2.156895 3.399432 3.870482 4.958348 19 H 2.153051 3.403598 3.874012 3.395535 4.295199 20 H 4.559086 4.803511 4.007993 2.623004 2.381056 21 H 4.910207 5.768517 5.714956 4.794025 5.173183 22 H 6.754303 7.843969 7.923519 6.946894 7.316186 23 H 7.587249 8.719293 8.745305 7.656855 7.956031 24 H 6.968051 7.936292 7.796029 6.654980 6.847157 25 H 4.209868 4.850563 4.603785 3.626010 3.949942 26 C 5.861082 6.204185 5.508329 4.264577 4.014184 27 C 6.994080 7.335102 6.545970 5.213044 4.788155 28 C 8.147581 8.341031 7.424183 6.136939 5.539718 29 C 8.341031 8.383657 7.420884 6.270360 5.634301 30 C 7.424183 7.420884 6.528592 5.510878 4.994723 31 C 6.136939 6.270360 5.510878 4.459955 4.146338 32 H 5.539718 5.634301 4.994723 4.146338 4.020151 33 H 7.852710 7.726839 6.833705 5.982710 5.471024 34 H 9.350101 9.317900 8.299581 7.192859 6.484227 35 H 9.042845 9.251277 8.306542 6.986437 6.338852 36 H 7.128594 7.592643 6.875604 5.499402 5.142926 16 17 18 19 20 16 H 0.000000 17 H 2.489065 0.000000 18 H 4.301508 2.488273 0.000000 19 H 4.961028 4.301257 2.473843 0.000000 20 H 4.685851 5.869321 5.512377 3.755492 0.000000 21 H 6.626655 6.708200 5.354838 3.397413 3.541870 22 H 8.903374 8.775995 6.977259 4.794380 5.309294 23 H 9.744640 9.701959 7.826245 5.446616 5.795219 24 H 8.725533 8.947120 7.372648 5.018024 4.867685 25 H 5.466362 5.833631 4.868330 3.077555 3.043869 26 C 6.138631 7.225228 6.696978 4.828441 2.708637 27 C 7.122958 8.381828 7.846947 5.813014 3.112141 28 C 7.852710 9.350101 9.042845 7.128594 4.209868 29 C 7.726839 9.317900 9.251277 7.592643 4.850563 30 C 6.833705 8.299581 8.306542 6.875604 4.603785 31 C 5.982710 7.192859 6.986437 5.499402 3.626010 32 H 5.471024 6.484227 6.338852 5.142926 3.949942 33 H 7.021459 8.513496 8.717959 7.527420 5.466362 34 H 8.513496 10.220352 10.274445 8.668666 5.833631 35 H 8.717959 10.274445 9.940113 7.937211 4.868330 36 H 7.527420 8.668666 7.937211 5.728296 3.077555 21 22 23 24 25 21 H 0.000000 22 H 2.496810 0.000000 23 H 4.316833 2.454787 0.000000 24 H 5.051804 4.316833 2.496810 0.000000 25 H 4.867685 5.795219 5.309294 3.541870 0.000000 26 C 5.456334 6.331497 5.685268 3.719318 2.141348 27 C 5.664553 6.304835 5.580219 3.802893 3.406962 28 C 6.968051 7.587249 6.754303 4.910207 4.559086 29 C 7.936292 8.719293 7.843969 5.768517 4.803511 30 C 7.796029 8.745305 7.923519 5.714956 4.007993 31 C 6.654980 7.656855 6.946894 4.794025 2.623004 32 H 6.847157 7.956031 7.316186 5.173183 2.381056 33 H 8.725533 9.744640 8.903374 6.626655 4.685851 34 H 8.947120 9.701959 8.775995 6.708200 5.869321 35 H 7.372648 7.826245 6.977259 5.354838 5.512377 36 H 5.018024 5.446616 4.794380 3.397413 3.755492 26 27 28 29 30 26 C 0.000000 27 C 1.402553 0.000000 28 C 2.432234 1.395011 0.000000 29 C 2.816524 2.420627 1.396381 0.000000 30 C 2.434243 2.787073 2.412237 1.395953 0.000000 31 C 1.402238 2.409078 2.783397 2.418353 1.395165 32 H 2.154448 3.395621 3.871264 3.402366 2.153363 33 H 3.414843 3.874097 3.399981 2.157315 1.087052 34 H 3.903311 3.406112 2.158677 1.086792 2.158247 35 H 3.412969 2.151690 1.087112 2.156895 3.399432 36 H 2.155322 1.086980 2.153051 3.403598 3.874012 31 32 33 34 35 31 C 0.000000 32 H 1.087874 0.000000 33 H 2.152709 2.474969 0.000000 34 H 3.404445 4.300819 2.489065 0.000000 35 H 3.870482 4.958348 4.301508 2.488273 0.000000 36 H 3.395535 4.295199 4.961028 4.301257 2.473843 36 36 H 0.000000 Stoichiometry C20H16 Framework group C2[X(C20H16)] Deg. of freedom 52 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021731 0.810796 0.091009 2 6 0 -0.021731 0.695762 1.611126 3 6 0 -0.061202 1.437733 2.784542 4 6 0 -0.032257 0.700864 3.978841 5 6 0 0.032257 -0.700864 3.978841 6 6 0 0.061202 -1.437733 2.784542 7 6 0 0.021731 -0.695762 1.611126 8 6 0 -0.021731 -0.810796 0.091009 9 6 0 1.070548 -1.533500 -0.655354 10 6 0 2.366949 -1.645633 -0.131975 11 6 0 3.377180 -2.278250 -0.856739 12 6 0 3.109428 -2.811207 -2.119335 13 6 0 1.822569 -2.708112 -2.650420 14 6 0 0.813909 -2.076139 -1.922615 15 1 0 -0.187729 -2.001290 -2.340454 16 1 0 1.601549 -3.124142 -3.630089 17 1 0 3.895797 -3.307063 -2.682244 18 1 0 4.374758 -2.358591 -0.432244 19 1 0 2.581048 -1.241586 0.854146 20 1 0 -1.000413 -1.146935 -0.271868 21 1 0 0.107022 -2.523634 2.797844 22 1 0 0.057196 -1.226060 4.930420 23 1 0 -0.057196 1.226060 4.930420 24 1 0 -0.107022 2.523634 2.797844 25 1 0 1.000413 1.146935 -0.271868 26 6 0 -1.070548 1.533500 -0.655354 27 6 0 -2.366949 1.645633 -0.131975 28 6 0 -3.377180 2.278250 -0.856739 29 6 0 -3.109428 2.811207 -2.119335 30 6 0 -1.822569 2.708112 -2.650420 31 6 0 -0.813909 2.076139 -1.922615 32 1 0 0.187729 2.001290 -2.340454 33 1 0 -1.601549 3.124142 -3.630089 34 1 0 -3.895797 3.307063 -2.682244 35 1 0 -4.374758 2.358591 -0.432244 36 1 0 -2.581048 1.241586 0.854146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4008496 0.2904579 0.1830509 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 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 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 **** 28 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 30 0 S 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 **** 31 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 34 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 35 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 36 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 166 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted cartesian basis functions of B symmetry. There are 166 symmetry adapted basis functions of A symmetry. There are 166 symmetry adapted basis functions of B symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1362.3137343654 Hartrees. NAtoms= 36 NActive= 36 NUniq= 18 SFac= 4.00D+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= 332 RedAO= T EigKep= 3.06D-04 NBF= 166 166 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 166 166 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. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) The electronic state of the initial guess is 1-A. 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) = -771.736268785 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20138 -10.20126 -10.19261 -10.19261 -10.19071 Alpha occ. eigenvalues -- -10.19062 -10.19016 -10.18973 -10.18668 -10.18668 Alpha occ. eigenvalues -- -10.18647 -10.18647 -10.18556 -10.18556 -10.18539 Alpha occ. eigenvalues -- -10.18482 -10.18465 -10.18465 -10.18344 -10.18344 Alpha occ. eigenvalues -- -0.88400 -0.84865 -0.84653 -0.80851 -0.75876 Alpha occ. eigenvalues -- -0.74317 -0.74081 -0.73843 -0.73803 -0.67860 Alpha occ. eigenvalues -- -0.64778 -0.61277 -0.60198 -0.59789 -0.58694 Alpha occ. eigenvalues -- -0.56743 -0.55022 -0.51675 -0.50892 -0.49386 Alpha occ. eigenvalues -- -0.46778 -0.46044 -0.45183 -0.44890 -0.43915 Alpha occ. eigenvalues -- -0.43854 -0.42413 -0.41500 -0.41417 -0.39881 Alpha occ. eigenvalues -- -0.39820 -0.38818 -0.37957 -0.36165 -0.35783 Alpha occ. eigenvalues -- -0.34992 -0.34299 -0.33877 -0.33679 -0.33132 Alpha occ. eigenvalues -- -0.31446 -0.30714 -0.25073 -0.24934 -0.24589 Alpha occ. eigenvalues -- -0.24556 -0.23511 -0.22691 Alpha virt. eigenvalues -- -0.00935 -0.00619 0.00029 0.00507 0.00569 Alpha virt. eigenvalues -- 0.01060 0.09922 0.10029 0.10223 0.12648 Alpha virt. eigenvalues -- 0.13172 0.13937 0.14603 0.14836 0.15804 Alpha virt. eigenvalues -- 0.16001 0.16483 0.16832 0.17218 0.17547 Alpha virt. eigenvalues -- 0.18076 0.18350 0.19033 0.19492 0.19972 Alpha virt. eigenvalues -- 0.21012 0.21655 0.25709 0.26132 0.28195 Alpha virt. eigenvalues -- 0.29441 0.30526 0.30902 0.31416 0.32596 Alpha virt. eigenvalues -- 0.32988 0.33604 0.33844 0.34542 0.36683 Alpha virt. eigenvalues -- 0.37219 0.43160 0.43745 0.47584 0.50204 Alpha virt. eigenvalues -- 0.50494 0.51346 0.52054 0.53298 0.53588 Alpha virt. eigenvalues -- 0.54087 0.54456 0.54971 0.55841 0.55976 Alpha virt. eigenvalues -- 0.56782 0.57301 0.57942 0.59400 0.59709 Alpha virt. eigenvalues -- 0.59782 0.59965 0.60004 0.60190 0.60386 Alpha virt. eigenvalues -- 0.60816 0.61456 0.61464 0.61745 0.61947 Alpha virt. eigenvalues -- 0.62081 0.62315 0.62577 0.63423 0.64768 Alpha virt. eigenvalues -- 0.64842 0.67128 0.68012 0.68204 0.68257 Alpha virt. eigenvalues -- 0.70996 0.73878 0.75329 0.75938 0.76615 Alpha virt. eigenvalues -- 0.77902 0.81610 0.82518 0.83107 0.83229 Alpha virt. eigenvalues -- 0.83788 0.83951 0.84088 0.84398 0.84993 Alpha virt. eigenvalues -- 0.85440 0.86126 0.86320 0.87059 0.87627 Alpha virt. eigenvalues -- 0.88214 0.89103 0.90934 0.92092 0.92957 Alpha virt. eigenvalues -- 0.93351 0.93684 0.95396 0.96059 0.96659 Alpha virt. eigenvalues -- 0.97536 0.99637 1.00695 1.01397 1.02879 Alpha virt. eigenvalues -- 1.03346 1.04934 1.07565 1.10911 1.11314 Alpha virt. eigenvalues -- 1.12001 1.12931 1.14933 1.15810 1.16594 Alpha virt. eigenvalues -- 1.17450 1.17653 1.18622 1.22125 1.22125 Alpha virt. eigenvalues -- 1.24292 1.27860 1.30619 1.32152 1.35391 Alpha virt. eigenvalues -- 1.35876 1.36766 1.41938 1.42893 1.43233 Alpha virt. eigenvalues -- 1.43680 1.43929 1.45153 1.46955 1.47286 Alpha virt. eigenvalues -- 1.48159 1.48530 1.49407 1.49649 1.49993 Alpha virt. eigenvalues -- 1.50117 1.51042 1.51790 1.51909 1.55972 Alpha virt. eigenvalues -- 1.63700 1.66251 1.68496 1.69054 1.74502 Alpha virt. eigenvalues -- 1.76570 1.79563 1.79798 1.82443 1.83807 Alpha virt. eigenvalues -- 1.84522 1.85469 1.88770 1.88926 1.89193 Alpha virt. eigenvalues -- 1.90478 1.91068 1.91897 1.92915 1.93814 Alpha virt. eigenvalues -- 1.97842 1.98209 1.98761 1.99981 2.02973 Alpha virt. eigenvalues -- 2.05232 2.06023 2.06989 2.09683 2.11210 Alpha virt. eigenvalues -- 2.12609 2.13890 2.14694 2.14961 2.15361 Alpha virt. eigenvalues -- 2.15364 2.16595 2.17717 2.18335 2.20041 Alpha virt. eigenvalues -- 2.22009 2.22397 2.24162 2.25117 2.27199 Alpha virt. eigenvalues -- 2.30321 2.30864 2.30876 2.31556 2.31926 Alpha virt. eigenvalues -- 2.33323 2.34165 2.36461 2.41377 2.41598 Alpha virt. eigenvalues -- 2.45711 2.50389 2.51376 2.57053 2.58771 Alpha virt. eigenvalues -- 2.59416 2.59993 2.62370 2.63625 2.65015 Alpha virt. eigenvalues -- 2.65916 2.67477 2.67582 2.72272 2.72395 Alpha virt. eigenvalues -- 2.73078 2.73641 2.75114 2.75225 2.76037 Alpha virt. eigenvalues -- 2.77086 2.78158 2.80413 2.83255 2.91738 Alpha virt. eigenvalues -- 2.92396 2.93287 2.95581 3.06719 3.09932 Alpha virt. eigenvalues -- 3.29560 3.40309 3.42023 3.43248 4.08951 Alpha virt. eigenvalues -- 4.09329 4.09378 4.12039 4.12420 4.13750 Alpha virt. eigenvalues -- 4.14455 4.16035 4.20691 4.28038 4.33604 Alpha virt. eigenvalues -- 4.33938 4.38449 4.38861 4.39228 4.48400 Alpha virt. eigenvalues -- 4.62257 4.69927 4.73771 4.94425 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.20138 -10.20126 -10.19261 -10.19261 -10.19071 1 1 C 1S 0.70221 0.70258 -0.00985 0.01075 -0.00027 2 2S 0.03605 0.03761 -0.00063 0.00005 -0.00005 3 2PX -0.00023 -0.00024 0.00002 -0.00015 0.00001 4 2PY -0.00035 -0.00004 0.00004 0.00022 -0.00003 5 2PZ 0.00021 0.00011 0.00017 0.00007 0.00002 6 3S -0.01684 -0.03755 0.00205 0.00230 0.00073 7 3PX 0.00472 0.00288 0.00007 0.00054 -0.00011 8 3PY -0.00112 0.00670 0.00019 -0.00227 -0.00017 9 3PZ -0.00234 -0.00728 -0.00108 0.00043 0.00051 10 4XX -0.00609 -0.00566 -0.00018 -0.00004 0.00000 11 4YY -0.00635 -0.00583 -0.00008 0.00000 -0.00000 12 4ZZ -0.00631 -0.00595 -0.00017 -0.00012 0.00001 13 4XY 0.00003 0.00016 0.00014 -0.00010 -0.00000 14 4XZ -0.00006 -0.00002 -0.00013 0.00010 -0.00000 15 4YZ -0.00001 -0.00002 0.00005 -0.00011 -0.00003 16 2 C 1S 0.00479 0.00456 -0.00033 0.00037 0.03099 17 2S -0.00010 -0.00009 -0.00009 0.00011 0.00121 18 2PX -0.00004 -0.00002 0.00005 0.00002 -0.00002 19 2PY -0.00004 -0.00007 -0.00008 0.00003 -0.00010 20 2PZ 0.00011 0.00030 0.00003 -0.00008 -0.00028 21 3S 0.00491 0.01133 0.00074 -0.00100 0.00273 22 3PX -0.00075 0.00002 -0.00037 -0.00019 0.00006 23 3PY 0.00051 -0.00284 0.00040 0.00105 0.00080 24 3PZ -0.00386 -0.01531 -0.00013 0.00196 0.00229 25 4XX -0.00020 -0.00019 -0.00002 0.00001 -0.00039 26 4YY -0.00007 -0.00021 -0.00003 0.00005 -0.00041 27 4ZZ -0.00019 -0.00033 0.00005 0.00001 -0.00043 28 4XY 0.00001 0.00002 -0.00001 0.00002 -0.00000 29 4XZ 0.00011 0.00008 0.00002 0.00002 0.00000 30 4YZ 0.00001 -0.00007 -0.00001 -0.00004 -0.00003 31 3 C 1S 0.00008 0.00006 -0.00002 -0.00011 0.57785 32 2S 0.00002 -0.00010 0.00004 0.00002 0.02872 33 2PX -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 34 2PY -0.00001 -0.00011 0.00002 0.00001 -0.00004 35 2PZ 0.00000 -0.00021 0.00001 0.00003 -0.00010 36 3S 0.00049 0.00775 -0.00043 -0.00129 -0.00832 37 3PX 0.00027 0.00027 0.00012 0.00004 -0.00008 38 3PY -0.00078 -0.00389 -0.00008 0.00060 0.00151 39 3PZ 0.00021 -0.00060 0.00022 0.00038 0.00089 40 4XX -0.00001 -0.00000 0.00002 -0.00001 -0.00562 41 4YY 0.00009 0.00017 0.00001 -0.00002 -0.00548 42 4ZZ -0.00007 0.00003 -0.00001 -0.00001 -0.00551 43 4XY -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 44 4XZ -0.00002 -0.00000 -0.00002 -0.00000 0.00000 45 4YZ 0.00004 0.00005 0.00000 -0.00000 0.00003 46 4 C 1S -0.00007 0.00005 -0.00010 -0.00002 0.39711 47 2S -0.00014 0.00008 -0.00002 -0.00002 0.01932 48 2PX 0.00001 -0.00000 0.00000 0.00000 -0.00000 49 2PY 0.00005 -0.00004 0.00001 0.00001 0.00008 50 2PZ 0.00006 0.00006 0.00001 -0.00001 0.00010 51 3S -0.00014 -0.00296 -0.00003 0.00048 -0.00130 52 3PX -0.00008 -0.00003 -0.00004 -0.00000 0.00000 53 3PY -0.00027 0.00029 -0.00005 -0.00024 -0.00013 54 3PZ -0.00037 0.00137 -0.00006 -0.00018 -0.00086 55 4XX -0.00008 0.00001 -0.00001 -0.00000 -0.00398 56 4YY -0.00001 -0.00003 -0.00000 0.00001 -0.00399 57 4ZZ 0.00001 -0.00001 0.00000 0.00000 -0.00395 58 4XY -0.00001 -0.00000 -0.00000 -0.00000 0.00000 59 4XZ 0.00001 -0.00000 0.00000 0.00000 -0.00000 60 4YZ -0.00001 0.00005 -0.00000 -0.00001 0.00007 61 5 C 1S -0.00007 -0.00005 -0.00010 0.00002 0.39711 62 2S -0.00014 -0.00008 -0.00002 0.00002 0.01932 63 2PX -0.00001 -0.00000 -0.00000 0.00000 0.00000 64 2PY -0.00005 -0.00004 -0.00001 0.00001 -0.00008 65 2PZ 0.00006 -0.00006 0.00001 0.00001 0.00010 66 3S -0.00014 0.00296 -0.00003 -0.00048 -0.00130 67 3PX 0.00008 -0.00003 0.00004 -0.00000 -0.00000 68 3PY 0.00027 0.00029 0.00005 -0.00024 0.00013 69 3PZ -0.00037 -0.00137 -0.00006 0.00018 -0.00086 70 4XX -0.00008 -0.00001 -0.00001 0.00000 -0.00398 71 4YY -0.00001 0.00003 -0.00000 -0.00001 -0.00399 72 4ZZ 0.00001 0.00001 0.00000 -0.00000 -0.00395 73 4XY -0.00001 0.00000 -0.00000 0.00000 0.00000 74 4XZ -0.00001 -0.00000 -0.00000 0.00000 0.00000 75 4YZ 0.00001 0.00005 0.00000 -0.00001 -0.00007 76 6 C 1S 0.00008 -0.00006 -0.00002 0.00011 0.57785 77 2S 0.00002 0.00010 0.00004 -0.00002 0.02872 78 2PX 0.00001 -0.00001 0.00000 -0.00002 0.00001 79 2PY 0.00001 -0.00011 -0.00002 0.00001 0.00004 80 2PZ 0.00000 0.00021 0.00001 -0.00003 -0.00010 81 3S 0.00049 -0.00775 -0.00043 0.00129 -0.00832 82 3PX -0.00027 0.00027 -0.00012 0.00004 0.00008 83 3PY 0.00078 -0.00389 0.00008 0.00060 -0.00151 84 3PZ 0.00021 0.00060 0.00022 -0.00038 0.00089 85 4XX -0.00001 0.00000 0.00002 0.00001 -0.00562 86 4YY 0.00009 -0.00017 0.00001 0.00002 -0.00548 87 4ZZ -0.00007 -0.00003 -0.00001 0.00001 -0.00551 88 4XY -0.00002 0.00002 -0.00001 0.00001 -0.00000 89 4XZ 0.00002 -0.00000 0.00002 -0.00000 -0.00000 90 4YZ -0.00004 0.00005 -0.00000 -0.00000 -0.00003 91 7 C 1S 0.00479 -0.00456 -0.00033 -0.00037 0.03099 92 2S -0.00010 0.00009 -0.00009 -0.00011 0.00121 93 2PX 0.00004 -0.00002 -0.00005 0.00002 0.00002 94 2PY 0.00004 -0.00007 0.00008 0.00003 0.00010 95 2PZ 0.00011 -0.00030 0.00003 0.00008 -0.00028 96 3S 0.00491 -0.01133 0.00074 0.00100 0.00273 97 3PX 0.00075 0.00002 0.00037 -0.00019 -0.00006 98 3PY -0.00051 -0.00284 -0.00040 0.00105 -0.00080 99 3PZ -0.00386 0.01531 -0.00013 -0.00196 0.00229 100 4XX -0.00020 0.00019 -0.00002 -0.00001 -0.00039 101 4YY -0.00007 0.00021 -0.00003 -0.00005 -0.00041 102 4ZZ -0.00019 0.00033 0.00005 -0.00001 -0.00043 103 4XY 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 104 4XZ -0.00011 0.00008 -0.00002 0.00002 -0.00000 105 4YZ -0.00001 -0.00007 0.00001 -0.00004 0.00003 106 8 C 1S 0.70221 -0.70258 -0.00985 -0.01075 -0.00027 107 2S 0.03605 -0.03761 -0.00063 -0.00005 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-0.005548 18 H 0.004591 0.000887 0.000018 -0.000189 -0.005548 0.599728 19 H 0.000252 0.006724 -0.000164 0.000017 -0.000173 -0.005158 20 H 0.000125 -0.009899 0.007343 -0.000010 -0.000000 0.000002 21 H 0.000000 -0.000023 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 H -0.000047 -0.000041 0.000049 0.000000 -0.000000 0.000001 26 C -0.000009 0.000111 0.000216 -0.000000 -0.000000 0.000000 27 C -0.000000 -0.000019 0.000004 -0.000000 0.000000 -0.000000 28 C 0.000000 -0.000000 -0.000003 -0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.000000 0.000005 0.000002 0.000000 0.000000 -0.000000 31 C 0.000005 0.000322 0.000145 -0.000000 0.000000 -0.000000 32 H 0.000002 0.000145 0.000019 0.000000 0.000000 0.000000 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 36 H -0.000000 -0.000001 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000722 -0.033982 -0.000344 0.000023 -0.000159 -0.003101 2 C -0.000305 -0.005055 0.005413 0.000956 0.002001 -0.035787 3 C -0.000050 -0.000878 0.000387 0.004327 -0.040439 0.351003 4 C -0.000027 0.000063 0.004114 -0.039629 0.358542 -0.046079 5 C 0.000042 -0.000068 -0.046079 0.358542 -0.039629 0.004114 6 C 0.003509 -0.001323 0.351003 -0.040439 0.004327 0.000387 7 C 0.009640 -0.022961 -0.035787 0.002001 0.000956 0.005413 8 C -0.015067 0.331399 -0.003101 -0.000159 0.000023 -0.000344 9 C -0.039821 -0.029165 0.000640 0.000002 -0.000000 0.000002 10 C 0.351499 0.006411 0.000472 -0.000001 -0.000000 0.000000 11 C -0.046408 -0.000181 0.000001 -0.000000 -0.000000 -0.000000 12 C 0.004681 0.000012 -0.000000 -0.000000 -0.000000 0.000000 13 C 0.000252 0.000125 0.000000 0.000000 -0.000000 0.000000 14 C 0.006724 -0.009899 -0.000023 -0.000000 0.000000 -0.000000 15 H -0.000164 0.007343 0.000000 0.000000 0.000000 -0.000000 16 H 0.000017 -0.000010 -0.000000 -0.000000 0.000000 -0.000000 17 H -0.000173 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 H -0.005158 0.000002 -0.000000 0.000000 0.000000 -0.000000 19 H 0.593095 0.000204 0.000028 -0.000002 0.000000 -0.000001 20 H 0.000204 0.596067 0.000417 0.000001 -0.000000 0.000010 21 H 0.000028 0.000417 0.591158 -0.004585 -0.000161 0.000020 22 H -0.000002 0.000001 -0.004585 0.596142 -0.005717 -0.000161 23 H 0.000000 -0.000000 -0.000161 -0.005717 0.596142 -0.004585 24 H -0.000001 0.000010 0.000020 -0.000161 -0.004585 0.591158 25 H 0.000566 0.003658 0.000010 -0.000000 0.000001 0.000417 26 C 0.000026 0.001282 0.000002 -0.000000 0.000002 0.000640 27 C 0.000001 0.004294 0.000000 -0.000000 -0.000001 0.000472 28 C -0.000000 -0.000131 -0.000000 -0.000000 -0.000000 0.000001 29 C 0.000000 -0.000004 0.000000 -0.000000 -0.000000 -0.000000 30 C -0.000000 -0.000047 0.000000 -0.000000 0.000000 0.000000 31 C -0.000001 -0.000041 -0.000000 0.000000 -0.000000 -0.000023 32 H 0.000000 0.000049 -0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 0.000001 -0.000000 0.000000 0.000000 -0.000000 36 H 0.000000 0.000566 -0.000001 0.000000 -0.000002 0.000028 25 26 27 28 29 30 1 C 0.331399 0.313953 -0.058467 0.007226 0.000356 0.005944 2 C -0.022961 -0.028238 -0.009420 0.000391 -0.000003 -0.000177 3 C -0.001323 0.001665 -0.001578 -0.000004 -0.000001 -0.000004 4 C -0.000068 -0.000056 -0.000061 -0.000000 0.000000 -0.000000 5 C 0.000063 0.000025 0.000001 -0.000000 0.000000 -0.000000 6 C -0.000878 -0.000399 -0.000056 -0.000000 -0.000000 -0.000000 7 C -0.005055 -0.002927 0.001701 0.000006 -0.000001 0.000006 8 C -0.033982 -0.023266 -0.008141 -0.000063 0.000028 -0.000082 9 C 0.001282 0.000071 0.000352 0.000003 -0.000000 -0.000009 10 C 0.004294 0.000352 -0.000002 -0.000000 0.000000 -0.000000 11 C -0.000131 0.000003 -0.000000 0.000000 -0.000000 0.000000 12 C -0.000004 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 C -0.000047 -0.000009 -0.000000 0.000000 -0.000000 0.000000 14 C -0.000041 0.000111 -0.000019 -0.000000 0.000000 0.000005 15 H 0.000049 0.000216 0.000004 -0.000003 -0.000000 0.000002 16 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 H 0.000566 0.000026 0.000001 -0.000000 0.000000 -0.000000 20 H 0.003658 0.001282 0.004294 -0.000131 -0.000004 -0.000047 21 H 0.000010 0.000002 0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000001 0.000002 -0.000001 -0.000000 -0.000000 0.000000 24 H 0.000417 0.000640 0.000472 0.000001 -0.000000 0.000000 25 H 0.596067 -0.029165 0.006411 -0.000181 0.000012 0.000125 26 C -0.029165 4.649807 0.534768 -0.013821 -0.034879 -0.014211 27 C 0.006411 0.534768 5.027844 0.512419 -0.035481 -0.044292 28 C -0.000181 -0.013821 0.512419 4.876116 0.547791 -0.025342 29 C 0.000012 -0.034879 -0.035481 0.547791 4.857192 0.548690 30 C 0.000125 -0.014211 -0.044292 -0.025342 0.548690 4.874487 31 C -0.009899 0.521465 -0.058108 -0.046263 -0.035379 0.515320 32 H 0.007343 -0.045495 0.006472 0.000303 0.004818 -0.046679 33 H -0.000010 0.003523 0.000788 0.004667 -0.043510 0.356477 34 H -0.000000 0.000690 0.004707 -0.043262 0.358810 -0.043218 35 H 0.000002 0.003403 -0.039565 0.356858 -0.043437 0.004591 36 H 0.000204 -0.039821 0.351499 -0.046408 0.004681 0.000252 31 32 33 34 35 36 1 C -0.045103 -0.009576 -0.000166 0.000007 -0.000184 -0.015067 2 C 0.004974 0.000197 0.000001 -0.000000 0.000001 0.009640 3 C 0.000202 -0.000000 0.000000 0.000000 -0.000000 0.003509 4 C 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000042 5 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000027 6 C 0.000008 -0.000000 0.000000 -0.000000 0.000000 -0.000050 7 C -0.000141 -0.000035 0.000000 0.000000 0.000000 -0.000305 8 C 0.000164 0.000119 0.000001 0.000000 0.000000 0.000722 9 C 0.000111 0.000216 -0.000000 -0.000000 0.000000 0.000026 10 C -0.000019 0.000004 -0.000000 0.000000 -0.000000 0.000001 11 C -0.000000 -0.000003 -0.000000 0.000000 -0.000000 -0.000000 12 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 C 0.000005 0.000002 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000322 0.000145 -0.000000 0.000000 -0.000000 -0.000001 15 H 0.000145 0.000019 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 20 H -0.000041 0.000049 0.000000 -0.000000 0.000001 0.000566 21 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 24 H -0.000023 0.000000 -0.000000 0.000000 -0.000000 0.000028 25 H -0.009899 0.007343 -0.000010 -0.000000 0.000002 0.000204 26 C 0.521465 -0.045495 0.003523 0.000690 0.003403 -0.039821 27 C -0.058108 0.006472 0.000788 0.004707 -0.039565 0.351499 28 C -0.046263 0.000303 0.004667 -0.043262 0.356858 -0.046408 29 C -0.035379 0.004818 -0.043510 0.358810 -0.043437 0.004681 30 C 0.515320 -0.046679 0.356477 -0.043218 0.004591 0.000252 31 C 5.012272 0.354406 -0.039074 0.004630 0.000887 0.006724 32 H 0.354406 0.605085 -0.005598 -0.000178 0.000018 -0.000164 33 H -0.039074 -0.005598 0.600110 -0.005548 -0.000189 0.000017 34 H 0.004630 -0.000178 -0.005548 0.601664 -0.005548 -0.000173 35 H 0.000887 0.000018 -0.000189 -0.005548 0.599728 -0.005158 36 H 0.006724 -0.000164 0.000017 -0.000173 -0.005158 0.593095 Mulliken charges: 1 1 C -0.285267 2 C 0.145399 3 C -0.214384 4 C -0.136264 5 C -0.136264 6 C -0.214384 7 C 0.145399 8 C -0.285267 9 C 0.200283 10 C -0.196543 11 C -0.130302 12 C -0.129682 13 C -0.131838 14 C -0.187585 15 H 0.128532 16 H 0.128512 17 H 0.127418 18 H 0.128592 19 H 0.136175 20 H 0.151839 21 H 0.136416 22 H 0.128698 23 H 0.128698 24 H 0.136416 25 H 0.151839 26 C 0.200283 27 C -0.196543 28 C -0.130302 29 C -0.129682 30 C -0.131838 31 C -0.187585 32 H 0.128532 33 H 0.128512 34 H 0.127418 35 H 0.128592 36 H 0.136175 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133428 2 C 0.145399 3 C -0.077968 4 C -0.007566 5 C -0.007566 6 C -0.077968 7 C 0.145399 8 C -0.133428 9 C 0.200283 10 C -0.060368 11 C -0.001710 12 C -0.002263 13 C -0.003326 14 C -0.059052 26 C 0.200283 27 C -0.060368 28 C -0.001710 29 C -0.002263 30 C -0.003326 31 C -0.059052 Electronic spatial extent (au): = 5900.9499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0203 Tot= 0.0203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.1189 YY= -113.5999 ZZ= -105.7957 XY= -2.6005 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2808 YY= -3.7617 ZZ= 4.0425 XY= -2.6005 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 9.9768 XYY= 0.0000 XXY= -0.0000 XXZ= -11.4117 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.2144 XYZ= 10.1211 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2257.2268 YYYY= -2616.1100 ZZZZ= -2982.1851 XXXY= 872.9676 XXXZ= -0.0000 YYYX= 1018.8137 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -767.7109 XXZZ= -957.9296 YYZZ= -840.7229 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 284.9549 N-N= 1.362313734365D+03 E-N=-4.511177812359D+03 KE= 7.642043790219D+02 Symmetry A KE= 3.849313067549D+02 Symmetry B KE= 3.792730722670D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.201376 15.886204 2 O -10.201262 15.894631 3 O -10.192611 15.881486 4 O -10.192611 15.881214 5 O -10.190709 15.874032 6 O -10.190620 15.877712 7 O -10.190156 15.881344 8 O -10.189731 15.889275 9 O -10.186679 15.875018 10 O -10.186679 15.875004 11 O -10.186472 15.878325 12 O -10.186472 15.878320 13 O -10.185556 15.885419 14 O -10.185556 15.885416 15 O -10.185388 15.875566 16 O -10.184822 15.887037 17 O -10.184648 15.882418 18 O -10.184648 15.882383 19 O -10.183439 15.881757 20 O -10.183438 15.881638 21 O -0.884001 1.427151 22 O -0.848646 1.487620 23 O -0.846525 1.493363 24 O -0.808510 1.474729 25 O -0.758760 1.573435 26 O -0.743172 1.602973 27 O -0.740812 1.613268 28 O -0.738431 1.611301 29 O -0.738032 1.613411 30 O -0.678595 1.580953 31 O -0.647781 1.531549 32 O -0.612769 1.452860 33 O -0.601981 1.417004 34 O -0.597892 1.460167 35 O -0.586938 1.499416 36 O -0.567428 1.410384 37 O -0.550217 1.411994 38 O -0.516752 1.018272 39 O -0.508916 1.007664 40 O -0.493855 1.124961 41 O -0.467780 1.261117 42 O -0.460443 1.344774 43 O -0.451835 1.355916 44 O -0.448896 1.330387 45 O -0.439154 1.379920 46 O -0.438543 1.300667 47 O -0.424133 1.277998 48 O -0.414997 1.219977 49 O -0.414172 1.229158 50 O -0.398815 1.328757 51 O -0.398200 1.377160 52 O -0.388179 1.206732 53 O -0.379572 1.197270 54 O -0.361647 0.943630 55 O -0.357826 1.279677 56 O -0.349918 1.207082 57 O -0.342987 1.396475 58 O -0.338773 1.177949 59 O -0.336794 1.341593 60 O -0.331323 1.363191 61 O -0.314460 1.609094 62 O -0.307136 1.557392 63 O -0.250730 1.135865 64 O -0.249339 1.132047 65 O -0.245890 1.120828 66 O -0.245564 1.120489 67 O -0.235111 1.211073 68 O -0.226908 1.249300 69 V -0.009355 1.382733 70 V -0.006191 1.345211 71 V 0.000294 1.329201 72 V 0.005074 1.401518 73 V 0.005691 1.368663 74 V 0.010597 1.430768 75 V 0.099221 0.960671 76 V 0.100290 0.967391 77 V 0.102227 1.037140 78 V 0.126480 1.037032 79 V 0.131721 1.111391 80 V 0.139368 1.549155 81 V 0.146033 1.011729 82 V 0.148360 1.155945 83 V 0.158039 1.057399 84 V 0.160011 1.630674 85 V 0.164831 1.241383 86 V 0.168319 1.129395 87 V 0.172180 1.421921 88 V 0.175472 1.148850 89 V 0.180761 1.229685 90 V 0.183504 1.363741 91 V 0.190328 1.158103 92 V 0.194924 1.199693 93 V 0.199719 1.316851 94 V 0.210124 1.671044 95 V 0.216552 1.491116 96 V 0.257085 2.134549 97 V 0.261318 1.746826 98 V 0.281953 1.799557 99 V 0.294410 1.555041 100 V 0.305258 1.481461 101 V 0.309019 1.500313 102 V 0.314165 1.540678 103 V 0.325961 1.707479 104 V 0.329877 1.719381 105 V 0.336040 1.693044 106 V 0.338443 1.624582 107 V 0.345421 1.745555 108 V 0.366831 1.625776 109 V 0.372192 1.878359 110 V 0.431599 1.919187 111 V 0.437446 1.665152 112 V 0.475840 2.037075 113 V 0.502040 2.047964 114 V 0.504943 2.089857 115 V 0.513462 1.929368 116 V 0.520538 2.259547 117 V 0.532982 2.077800 118 V 0.535881 2.230557 119 V 0.540868 2.075989 120 V 0.544556 2.056846 121 V 0.549710 2.238338 122 V 0.558406 2.079557 123 V 0.559756 1.815047 124 V 0.567817 2.576203 125 V 0.573013 2.122141 126 V 0.579424 2.223095 127 V 0.594004 2.048842 128 V 0.597094 2.297475 129 V 0.597821 2.186610 130 V 0.599652 2.014682 131 V 0.600045 2.267831 132 V 0.601899 2.366243 133 V 0.603856 2.022195 134 V 0.608165 1.946825 135 V 0.614562 2.250508 136 V 0.614639 2.177527 137 V 0.617448 2.127203 138 V 0.619472 2.214663 139 V 0.620813 2.157897 140 V 0.623146 2.242988 141 V 0.625771 2.033853 142 V 0.634234 2.031411 143 V 0.647678 2.319253 144 V 0.648417 2.202855 145 V 0.671280 2.233711 146 V 0.680121 2.245844 147 V 0.682041 2.330209 148 V 0.682567 2.230043 149 V 0.709957 2.239340 150 V 0.738777 2.270468 151 V 0.753290 2.261039 152 V 0.759376 2.278735 153 V 0.766154 2.285708 154 V 0.779023 2.359776 155 V 0.816103 2.374643 156 V 0.825181 2.687001 157 V 0.831067 2.688275 158 V 0.832294 2.797044 159 V 0.837878 2.895105 160 V 0.839509 2.711737 161 V 0.840877 2.835011 162 V 0.843978 2.840676 163 V 0.849935 2.709903 164 V 0.854397 2.662853 165 V 0.861263 2.578541 166 V 0.863199 2.482193 167 V 0.870591 2.707397 168 V 0.876275 2.393796 169 V 0.882136 2.456403 170 V 0.891031 2.646077 171 V 0.909343 2.703127 172 V 0.920920 2.586846 173 V 0.929575 2.613349 174 V 0.933510 2.598056 175 V 0.936840 2.668131 176 V 0.953964 2.651440 177 V 0.960589 2.570944 178 V 0.966585 2.450925 179 V 0.975356 2.365535 180 V 0.996366 2.524844 181 V 1.006954 2.561562 182 V 1.013974 2.307694 183 V 1.028786 2.250392 184 V 1.033462 2.323980 185 V 1.049339 2.468662 186 V 1.075652 2.295570 187 V 1.109113 2.283081 188 V 1.113142 2.240031 189 V 1.120008 2.256683 190 V 1.129310 2.266036 191 V 1.149325 2.299597 192 V 1.158103 2.339185 193 V 1.165943 2.447277 194 V 1.174504 2.420895 195 V 1.176526 2.328733 196 V 1.186223 2.472222 197 V 1.221249 2.412708 198 V 1.221249 2.446093 199 V 1.242924 2.429977 200 V 1.278601 2.434574 201 V 1.306187 2.502786 202 V 1.321525 2.472141 203 V 1.353914 2.487566 204 V 1.358760 2.496549 205 V 1.367665 2.515742 206 V 1.419384 2.558633 207 V 1.428928 2.545377 208 V 1.432326 2.583226 209 V 1.436796 2.558524 210 V 1.439295 2.605338 211 V 1.451530 2.627899 212 V 1.469551 2.621251 213 V 1.472861 2.641176 214 V 1.481586 2.646144 215 V 1.485296 2.656010 216 V 1.494074 2.672004 217 V 1.496488 2.672409 218 V 1.499932 2.675223 219 V 1.501170 2.688692 220 V 1.510417 2.671102 221 V 1.517897 2.692162 222 V 1.519091 2.690939 223 V 1.559717 2.832042 224 V 1.636995 2.899904 225 V 1.662515 2.920579 226 V 1.684962 2.835408 227 V 1.690545 3.058617 228 V 1.745023 2.966639 229 V 1.765699 3.145979 230 V 1.795625 3.036776 231 V 1.797978 3.129552 232 V 1.824430 3.185015 233 V 1.838071 3.195503 234 V 1.845218 3.285536 235 V 1.854686 3.260610 236 V 1.887698 3.110172 237 V 1.889257 3.183652 238 V 1.891927 3.310121 239 V 1.904777 3.268461 240 V 1.910685 3.294090 241 V 1.918974 3.287732 242 V 1.929155 3.177578 243 V 1.938142 3.376885 244 V 1.978418 3.484554 245 V 1.982090 3.498418 246 V 1.987608 3.383262 247 V 1.999809 3.492619 248 V 2.029729 3.413722 249 V 2.052315 3.596835 250 V 2.060234 3.563599 251 V 2.069887 3.603338 252 V 2.096830 3.625328 253 V 2.112101 3.478637 254 V 2.126085 3.597586 255 V 2.138903 3.512205 256 V 2.146943 3.364351 257 V 2.149613 3.400469 258 V 2.153612 3.535784 259 V 2.153641 3.467566 260 V 2.165951 3.446637 261 V 2.177168 3.526295 262 V 2.183355 3.564471 263 V 2.200412 3.581737 264 V 2.220089 3.592600 265 V 2.223970 3.565202 266 V 2.241624 3.532314 267 V 2.251175 3.476049 268 V 2.271993 3.632320 269 V 2.303210 3.603395 270 V 2.308641 3.556844 271 V 2.308764 3.553000 272 V 2.315560 3.568735 273 V 2.319264 3.568711 274 V 2.333232 3.666924 275 V 2.341647 3.628835 276 V 2.364613 3.827947 277 V 2.413774 3.794863 278 V 2.415977 3.856423 279 V 2.457113 3.790669 280 V 2.503888 3.808505 281 V 2.513762 3.948974 282 V 2.570535 4.041257 283 V 2.587709 4.139848 284 V 2.594158 4.029011 285 V 2.599925 4.139729 286 V 2.623696 4.113948 287 V 2.636246 4.289009 288 V 2.650146 4.041379 289 V 2.659163 3.956009 290 V 2.674774 4.141630 291 V 2.675817 4.116259 292 V 2.722725 4.512675 293 V 2.723953 4.395368 294 V 2.730784 4.357192 295 V 2.736409 4.436118 296 V 2.751144 4.505770 297 V 2.752246 4.408245 298 V 2.760369 4.497261 299 V 2.770865 4.472700 300 V 2.781579 4.545214 301 V 2.804128 4.592588 302 V 2.832546 4.550123 303 V 2.917377 4.566270 304 V 2.923961 4.714158 305 V 2.932867 4.625351 306 V 2.955810 4.625475 307 V 3.067185 4.949991 308 V 3.099321 4.979549 309 V 3.295598 5.288013 310 V 3.403095 5.236390 311 V 3.420231 5.249034 312 V 3.432477 5.222548 313 V 4.089512 10.187890 314 V 4.093291 10.194268 315 V 4.093778 10.197637 316 V 4.120385 10.187338 317 V 4.124201 10.194080 318 V 4.137498 10.206171 319 V 4.144552 10.240097 320 V 4.160347 10.189880 321 V 4.206913 10.274216 322 V 4.280376 10.254402 323 V 4.336039 10.135222 324 V 4.339381 10.144175 325 V 4.384489 10.191070 326 V 4.388606 10.173069 327 V 4.392278 10.261900 328 V 4.484001 10.318538 329 V 4.622572 10.666411 330 V 4.699269 10.390997 331 V 4.737706 10.504760 332 V 4.944253 11.075133 Total kinetic energy from orbitals= 7.642043790219D+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: C20H16 Storage needed: 334928 in NPA, 443203 in NBO ( 104850760 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.06009 2 C 1 S Val( 2S) 0.96905 -0.19213 3 C 1 S Ryd( 3S) 0.00119 1.77710 4 C 1 S Ryd( 4S) 0.00002 4.36874 5 C 1 px Val( 2p) 1.18156 -0.07798 6 C 1 px Ryd( 3p) 0.00337 0.99095 7 C 1 py Val( 2p) 1.02227 -0.07507 8 C 1 py Ryd( 3p) 0.00346 0.78061 9 C 1 pz Val( 2p) 1.04990 -0.06522 10 C 1 pz Ryd( 3p) 0.00451 0.81514 11 C 1 dxy Ryd( 3d) 0.00063 2.13142 12 C 1 dxz Ryd( 3d) 0.00080 2.11819 13 C 1 dyz Ryd( 3d) 0.00075 2.14178 14 C 1 dx2y2 Ryd( 3d) 0.00098 2.23415 15 C 1 dz2 Ryd( 3d) 0.00098 2.38787 16 C 2 S Cor( 1S) 1.99893 -10.02959 17 C 2 S Val( 2S) 0.87181 -0.11767 18 C 2 S Ryd( 3S) 0.00181 1.14681 19 C 2 S Ryd( 4S) 0.00006 4.31824 20 C 2 px Val( 2p) 0.99534 -0.08960 21 C 2 px Ryd( 3p) 0.00222 0.75871 22 C 2 py Val( 2p) 1.07526 -0.04364 23 C 2 py Ryd( 3p) 0.00573 0.91717 24 C 2 pz Val( 2p) 1.06847 -0.02852 25 C 2 pz Ryd( 3p) 0.00457 1.32086 26 C 2 dxy Ryd( 3d) 0.00061 1.94973 27 C 2 dxz Ryd( 3d) 0.00050 2.01653 28 C 2 dyz Ryd( 3d) 0.00101 2.37546 29 C 2 dx2y2 Ryd( 3d) 0.00045 2.43465 30 C 2 dz2 Ryd( 3d) 0.00085 2.54108 31 C 3 S Cor( 1S) 1.99895 -10.03865 32 C 3 S Val( 2S) 0.95501 -0.15364 33 C 3 S Ryd( 3S) 0.00083 1.33230 34 C 3 S Ryd( 4S) 0.00004 3.87814 35 C 3 px Val( 2p) 0.99447 -0.09775 36 C 3 px Ryd( 3p) 0.00059 0.63364 37 C 3 py Val( 2p) 1.20417 -0.04962 38 C 3 py Ryd( 3p) 0.00469 1.12819 39 C 3 pz Val( 2p) 1.06191 -0.02914 40 C 3 pz Ryd( 3p) 0.00407 0.67340 41 C 3 dxy Ryd( 3d) 0.00038 1.84451 42 C 3 dxz Ryd( 3d) 0.00050 1.96784 43 C 3 dyz Ryd( 3d) 0.00064 2.41760 44 C 3 dx2y2 Ryd( 3d) 0.00066 2.28489 45 C 3 dz2 Ryd( 3d) 0.00065 2.42833 46 C 4 S Cor( 1S) 1.99913 -10.04556 47 C 4 S Val( 2S) 0.96372 -0.16981 48 C 4 S Ryd( 3S) 0.00056 1.20971 49 C 4 S Ryd( 4S) 0.00004 4.01768 50 C 4 px Val( 2p) 1.00542 -0.09948 51 C 4 px Ryd( 3p) 0.00065 0.62850 52 C 4 py Val( 2p) 1.09348 -0.03667 53 C 4 py Ryd( 3p) 0.00461 0.80430 54 C 4 pz Val( 2p) 1.15775 -0.04422 55 C 4 pz Ryd( 3p) 0.00494 1.03658 56 C 4 dxy Ryd( 3d) 0.00047 1.91798 57 C 4 dxz Ryd( 3d) 0.00037 1.83169 58 C 4 dyz Ryd( 3d) 0.00082 2.38305 59 C 4 dx2y2 Ryd( 3d) 0.00042 2.35837 60 C 4 dz2 Ryd( 3d) 0.00071 2.29992 61 C 5 S Cor( 1S) 1.99913 -10.04556 62 C 5 S Val( 2S) 0.96372 -0.16981 63 C 5 S Ryd( 3S) 0.00056 1.20971 64 C 5 S Ryd( 4S) 0.00004 4.01768 65 C 5 px Val( 2p) 1.00542 -0.09948 66 C 5 px Ryd( 3p) 0.00065 0.62850 67 C 5 py Val( 2p) 1.09348 -0.03667 68 C 5 py Ryd( 3p) 0.00461 0.80430 69 C 5 pz Val( 2p) 1.15775 -0.04422 70 C 5 pz Ryd( 3p) 0.00494 1.03658 71 C 5 dxy Ryd( 3d) 0.00047 1.91798 72 C 5 dxz Ryd( 3d) 0.00037 1.83169 73 C 5 dyz Ryd( 3d) 0.00082 2.38305 74 C 5 dx2y2 Ryd( 3d) 0.00042 2.35837 75 C 5 dz2 Ryd( 3d) 0.00071 2.29992 76 C 6 S Cor( 1S) 1.99895 -10.03865 77 C 6 S Val( 2S) 0.95501 -0.15364 78 C 6 S Ryd( 3S) 0.00083 1.33230 79 C 6 S Ryd( 4S) 0.00004 3.87814 80 C 6 px Val( 2p) 0.99447 -0.09775 81 C 6 px Ryd( 3p) 0.00059 0.63364 82 C 6 py Val( 2p) 1.20417 -0.04962 83 C 6 py Ryd( 3p) 0.00469 1.12819 84 C 6 pz Val( 2p) 1.06191 -0.02914 85 C 6 pz Ryd( 3p) 0.00407 0.67340 86 C 6 dxy Ryd( 3d) 0.00038 1.84451 87 C 6 dxz Ryd( 3d) 0.00050 1.96784 88 C 6 dyz Ryd( 3d) 0.00064 2.41760 89 C 6 dx2y2 Ryd( 3d) 0.00066 2.28489 90 C 6 dz2 Ryd( 3d) 0.00065 2.42833 91 C 7 S Cor( 1S) 1.99893 -10.02959 92 C 7 S Val( 2S) 0.87181 -0.11767 93 C 7 S Ryd( 3S) 0.00181 1.14681 94 C 7 S Ryd( 4S) 0.00006 4.31824 95 C 7 px Val( 2p) 0.99534 -0.08960 96 C 7 px Ryd( 3p) 0.00222 0.75871 97 C 7 py Val( 2p) 1.07526 -0.04364 98 C 7 py Ryd( 3p) 0.00573 0.91717 99 C 7 pz Val( 2p) 1.06847 -0.02852 100 C 7 pz Ryd( 3p) 0.00457 1.32086 101 C 7 dxy Ryd( 3d) 0.00061 1.94973 102 C 7 dxz Ryd( 3d) 0.00050 2.01653 103 C 7 dyz Ryd( 3d) 0.00101 2.37546 104 C 7 dx2y2 Ryd( 3d) 0.00045 2.43465 105 C 7 dz2 Ryd( 3d) 0.00085 2.54108 106 C 8 S Cor( 1S) 1.99911 -10.06009 107 C 8 S Val( 2S) 0.96905 -0.19213 108 C 8 S Ryd( 3S) 0.00119 1.77710 109 C 8 S Ryd( 4S) 0.00002 4.36874 110 C 8 px Val( 2p) 1.18156 -0.07798 111 C 8 px Ryd( 3p) 0.00337 0.99095 112 C 8 py Val( 2p) 1.02227 -0.07507 113 C 8 py Ryd( 3p) 0.00346 0.78061 114 C 8 pz Val( 2p) 1.04990 -0.06522 115 C 8 pz Ryd( 3p) 0.00451 0.81514 116 C 8 dxy Ryd( 3d) 0.00063 2.13142 117 C 8 dxz Ryd( 3d) 0.00080 2.11819 118 C 8 dyz Ryd( 3d) 0.00075 2.14178 119 C 8 dx2y2 Ryd( 3d) 0.00098 2.23415 120 C 8 dz2 Ryd( 3d) 0.00098 2.38787 121 C 9 S Cor( 1S) 1.99900 -10.03835 122 C 9 S Val( 2S) 0.87581 -0.12668 123 C 9 S Ryd( 3S) 0.00080 1.06158 124 C 9 S Ryd( 4S) 0.00006 4.28517 125 C 9 px Val( 2p) 1.07382 -0.04113 126 C 9 px Ryd( 3p) 0.00491 1.13112 127 C 9 py Val( 2p) 1.01319 -0.07485 128 C 9 py Ryd( 3p) 0.00325 0.85428 129 C 9 pz Val( 2p) 1.06811 -0.04794 130 C 9 pz Ryd( 3p) 0.00458 1.04185 131 C 9 dxy Ryd( 3d) 0.00055 2.12728 132 C 9 dxz Ryd( 3d) 0.00061 2.34099 133 C 9 dyz Ryd( 3d) 0.00048 2.24043 134 C 9 dx2y2 Ryd( 3d) 0.00056 2.24996 135 C 9 dz2 Ryd( 3d) 0.00066 2.26468 136 C 10 S Cor( 1S) 1.99903 -10.03288 137 C 10 S Val( 2S) 0.95092 -0.15170 138 C 10 S Ryd( 3S) 0.00062 1.20624 139 C 10 S Ryd( 4S) 0.00005 4.06028 140 C 10 px Val( 2p) 1.06211 -0.02914 141 C 10 px Ryd( 3p) 0.00346 0.76935 142 C 10 py Val( 2p) 1.03645 -0.08363 143 C 10 py Ryd( 3p) 0.00148 0.73634 144 C 10 pz Val( 2p) 1.16691 -0.05633 145 C 10 pz Ryd( 3p) 0.00390 1.07402 146 C 10 dxy Ryd( 3d) 0.00049 2.14856 147 C 10 dxz Ryd( 3d) 0.00062 2.33697 148 C 10 dyz Ryd( 3d) 0.00050 2.09278 149 C 10 dx2y2 Ryd( 3d) 0.00046 2.28030 150 C 10 dz2 Ryd( 3d) 0.00068 2.10579 151 C 11 S Cor( 1S) 1.99910 -10.03895 152 C 11 S Val( 2S) 0.96017 -0.16189 153 C 11 S Ryd( 3S) 0.00060 1.27688 154 C 11 S Ryd( 4S) 0.00003 3.95232 155 C 11 px Val( 2p) 1.17070 -0.04769 156 C 11 px Ryd( 3p) 0.00494 1.05887 157 C 11 py Val( 2p) 1.01253 -0.07944 158 C 11 py Ryd( 3p) 0.00153 0.64848 159 C 11 pz Val( 2p) 1.07165 -0.04302 160 C 11 pz Ryd( 3p) 0.00405 0.75789 161 C 11 dxy Ryd( 3d) 0.00039 2.01544 162 C 11 dxz Ryd( 3d) 0.00072 2.26807 163 C 11 dyz Ryd( 3d) 0.00043 2.21276 164 C 11 dx2y2 Ryd( 3d) 0.00067 2.12931 165 C 11 dz2 Ryd( 3d) 0.00057 2.20481 166 C 12 S Cor( 1S) 1.99909 -10.03877 167 C 12 S Val( 2S) 0.96249 -0.16357 168 C 12 S Ryd( 3S) 0.00053 1.25990 169 C 12 S Ryd( 4S) 0.00003 3.96114 170 C 12 px Val( 2p) 1.12916 -0.04257 171 C 12 px Ryd( 3p) 0.00452 0.91899 172 C 12 py Val( 2p) 1.04589 -0.08386 173 C 12 py Ryd( 3p) 0.00174 0.73494 174 C 12 pz Val( 2p) 1.08833 -0.04569 175 C 12 pz Ryd( 3p) 0.00392 0.79986 176 C 12 dxy Ryd( 3d) 0.00059 2.01816 177 C 12 dxz Ryd( 3d) 0.00070 2.29529 178 C 12 dyz Ryd( 3d) 0.00051 2.15013 179 C 12 dx2y2 Ryd( 3d) 0.00044 2.16685 180 C 12 dz2 Ryd( 3d) 0.00053 2.18863 181 C 13 S Cor( 1S) 1.99910 -10.03906 182 C 13 S Val( 2S) 0.96023 -0.16226 183 C 13 S Ryd( 3S) 0.00058 1.28197 184 C 13 S Ryd( 4S) 0.00003 3.94574 185 C 13 px Val( 2p) 1.06508 -0.03297 186 C 13 px Ryd( 3p) 0.00438 0.71552 187 C 13 py Val( 2p) 1.03147 -0.08224 188 C 13 py Ryd( 3p) 0.00163 0.70739 189 C 13 pz Val( 2p) 1.15931 -0.05598 190 C 13 pz Ryd( 3p) 0.00440 1.03909 191 C 13 dxy Ryd( 3d) 0.00052 2.11587 192 C 13 dxz Ryd( 3d) 0.00063 2.29677 193 C 13 dyz Ryd( 3d) 0.00052 2.07288 194 C 13 dx2y2 Ryd( 3d) 0.00046 2.25740 195 C 13 dz2 Ryd( 3d) 0.00066 2.08497 196 C 14 S Cor( 1S) 1.99903 -10.03439 197 C 14 S Val( 2S) 0.95070 -0.15313 198 C 14 S Ryd( 3S) 0.00059 1.22827 199 C 14 S Ryd( 4S) 0.00005 4.03104 200 C 14 px Val( 2p) 1.17526 -0.05159 201 C 14 px Ryd( 3p) 0.00460 1.10295 202 C 14 py Val( 2p) 1.01804 -0.07986 203 C 14 py Ryd( 3p) 0.00127 0.67163 204 C 14 pz Val( 2p) 1.06687 -0.03967 205 C 14 pz Ryd( 3p) 0.00330 0.76904 206 C 14 dxy Ryd( 3d) 0.00038 2.02926 207 C 14 dxz Ryd( 3d) 0.00070 2.30685 208 C 14 dyz Ryd( 3d) 0.00043 2.23758 209 C 14 dx2y2 Ryd( 3d) 0.00067 2.13759 210 C 14 dz2 Ryd( 3d) 0.00057 2.22211 211 H 15 S Val( 1S) 0.76441 0.09653 212 H 15 S Ryd( 2S) 0.00109 0.58692 213 H 16 S Val( 1S) 0.76337 0.09824 214 H 16 S Ryd( 2S) 0.00087 0.56889 215 H 17 S Val( 1S) 0.76401 0.09848 216 H 17 S Ryd( 2S) 0.00083 0.56847 217 H 18 S Val( 1S) 0.76350 0.09869 218 H 18 S Ryd( 2S) 0.00087 0.56951 219 H 19 S Val( 1S) 0.75852 0.10316 220 H 19 S Ryd( 2S) 0.00109 0.63141 221 H 20 S Val( 1S) 0.73824 0.10061 222 H 20 S Ryd( 2S) 0.00160 0.67492 223 H 21 S Val( 1S) 0.75817 0.09781 224 H 21 S Ryd( 2S) 0.00102 0.55848 225 H 22 S Val( 1S) 0.76266 0.09798 226 H 22 S Ryd( 2S) 0.00080 0.57045 227 H 23 S Val( 1S) 0.76266 0.09798 228 H 23 S Ryd( 2S) 0.00080 0.57045 229 H 24 S Val( 1S) 0.75817 0.09781 230 H 24 S Ryd( 2S) 0.00102 0.55848 231 H 25 S Val( 1S) 0.73824 0.10061 232 H 25 S Ryd( 2S) 0.00160 0.67492 233 C 26 S Cor( 1S) 1.99900 -10.03835 234 C 26 S Val( 2S) 0.87581 -0.12668 235 C 26 S Ryd( 3S) 0.00080 1.06158 236 C 26 S Ryd( 4S) 0.00006 4.28517 237 C 26 px Val( 2p) 1.07382 -0.04113 238 C 26 px Ryd( 3p) 0.00491 1.13112 239 C 26 py Val( 2p) 1.01319 -0.07485 240 C 26 py Ryd( 3p) 0.00325 0.85428 241 C 26 pz Val( 2p) 1.06811 -0.04794 242 C 26 pz Ryd( 3p) 0.00458 1.04185 243 C 26 dxy Ryd( 3d) 0.00055 2.12728 244 C 26 dxz Ryd( 3d) 0.00061 2.34099 245 C 26 dyz Ryd( 3d) 0.00048 2.24043 246 C 26 dx2y2 Ryd( 3d) 0.00056 2.24996 247 C 26 dz2 Ryd( 3d) 0.00066 2.26468 248 C 27 S Cor( 1S) 1.99903 -10.03288 249 C 27 S Val( 2S) 0.95092 -0.15170 250 C 27 S Ryd( 3S) 0.00062 1.20624 251 C 27 S Ryd( 4S) 0.00005 4.06028 252 C 27 px Val( 2p) 1.06211 -0.02914 253 C 27 px Ryd( 3p) 0.00346 0.76935 254 C 27 py Val( 2p) 1.03645 -0.08363 255 C 27 py Ryd( 3p) 0.00148 0.73634 256 C 27 pz Val( 2p) 1.16691 -0.05633 257 C 27 pz Ryd( 3p) 0.00390 1.07402 258 C 27 dxy Ryd( 3d) 0.00049 2.14856 259 C 27 dxz Ryd( 3d) 0.00062 2.33697 260 C 27 dyz Ryd( 3d) 0.00050 2.09278 261 C 27 dx2y2 Ryd( 3d) 0.00046 2.28030 262 C 27 dz2 Ryd( 3d) 0.00068 2.10579 263 C 28 S Cor( 1S) 1.99910 -10.03895 264 C 28 S Val( 2S) 0.96017 -0.16189 265 C 28 S Ryd( 3S) 0.00060 1.27688 266 C 28 S Ryd( 4S) 0.00003 3.95232 267 C 28 px Val( 2p) 1.17070 -0.04769 268 C 28 px Ryd( 3p) 0.00494 1.05887 269 C 28 py Val( 2p) 1.01253 -0.07944 270 C 28 py Ryd( 3p) 0.00153 0.64848 271 C 28 pz Val( 2p) 1.07165 -0.04302 272 C 28 pz Ryd( 3p) 0.00405 0.75789 273 C 28 dxy Ryd( 3d) 0.00039 2.01544 274 C 28 dxz Ryd( 3d) 0.00072 2.26807 275 C 28 dyz Ryd( 3d) 0.00043 2.21276 276 C 28 dx2y2 Ryd( 3d) 0.00067 2.12931 277 C 28 dz2 Ryd( 3d) 0.00057 2.20481 278 C 29 S Cor( 1S) 1.99909 -10.03877 279 C 29 S Val( 2S) 0.96249 -0.16357 280 C 29 S Ryd( 3S) 0.00053 1.25990 281 C 29 S Ryd( 4S) 0.00003 3.96114 282 C 29 px Val( 2p) 1.12916 -0.04257 283 C 29 px Ryd( 3p) 0.00452 0.91899 284 C 29 py Val( 2p) 1.04589 -0.08386 285 C 29 py Ryd( 3p) 0.00174 0.73494 286 C 29 pz Val( 2p) 1.08833 -0.04569 287 C 29 pz Ryd( 3p) 0.00392 0.79986 288 C 29 dxy Ryd( 3d) 0.00059 2.01816 289 C 29 dxz Ryd( 3d) 0.00070 2.29529 290 C 29 dyz Ryd( 3d) 0.00051 2.15013 291 C 29 dx2y2 Ryd( 3d) 0.00044 2.16685 292 C 29 dz2 Ryd( 3d) 0.00053 2.18863 293 C 30 S Cor( 1S) 1.99910 -10.03906 294 C 30 S Val( 2S) 0.96023 -0.16226 295 C 30 S Ryd( 3S) 0.00058 1.28197 296 C 30 S Ryd( 4S) 0.00003 3.94574 297 C 30 px Val( 2p) 1.06508 -0.03297 298 C 30 px Ryd( 3p) 0.00438 0.71552 299 C 30 py Val( 2p) 1.03147 -0.08224 300 C 30 py Ryd( 3p) 0.00163 0.70739 301 C 30 pz Val( 2p) 1.15931 -0.05598 302 C 30 pz Ryd( 3p) 0.00440 1.03909 303 C 30 dxy Ryd( 3d) 0.00052 2.11587 304 C 30 dxz Ryd( 3d) 0.00063 2.29677 305 C 30 dyz Ryd( 3d) 0.00052 2.07288 306 C 30 dx2y2 Ryd( 3d) 0.00046 2.25740 307 C 30 dz2 Ryd( 3d) 0.00066 2.08497 308 C 31 S Cor( 1S) 1.99903 -10.03439 309 C 31 S Val( 2S) 0.95070 -0.15313 310 C 31 S Ryd( 3S) 0.00059 1.22827 311 C 31 S Ryd( 4S) 0.00005 4.03104 312 C 31 px Val( 2p) 1.17526 -0.05159 313 C 31 px Ryd( 3p) 0.00460 1.10295 314 C 31 py Val( 2p) 1.01804 -0.07986 315 C 31 py Ryd( 3p) 0.00127 0.67163 316 C 31 pz Val( 2p) 1.06687 -0.03967 317 C 31 pz Ryd( 3p) 0.00330 0.76904 318 C 31 dxy Ryd( 3d) 0.00038 2.02926 319 C 31 dxz Ryd( 3d) 0.00070 2.30685 320 C 31 dyz Ryd( 3d) 0.00043 2.23758 321 C 31 dx2y2 Ryd( 3d) 0.00067 2.13759 322 C 31 dz2 Ryd( 3d) 0.00057 2.22211 323 H 32 S Val( 1S) 0.76441 0.09653 324 H 32 S Ryd( 2S) 0.00109 0.58692 325 H 33 S Val( 1S) 0.76337 0.09824 326 H 33 S Ryd( 2S) 0.00087 0.56889 327 H 34 S Val( 1S) 0.76401 0.09848 328 H 34 S Ryd( 2S) 0.00083 0.56847 329 H 35 S Val( 1S) 0.76350 0.09869 330 H 35 S Ryd( 2S) 0.00087 0.56951 331 H 36 S Val( 1S) 0.75852 0.10316 332 H 36 S Ryd( 2S) 0.00109 0.63141 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23857 1.99911 4.22278 0.01668 6.23857 C 2 -0.02762 1.99893 4.01088 0.01781 6.02762 C 3 -0.22754 1.99895 4.21555 0.01303 6.22754 C 4 -0.23308 1.99913 4.22037 0.01359 6.23308 C 5 -0.23308 1.99913 4.22037 0.01359 6.23308 C 6 -0.22754 1.99895 4.21555 0.01303 6.22754 C 7 -0.02762 1.99893 4.01088 0.01781 6.02762 C 8 -0.23857 1.99911 4.22278 0.01668 6.23857 C 9 -0.04640 1.99900 4.03093 0.01647 6.04640 C 10 -0.22770 1.99903 4.21640 0.01227 6.22770 C 11 -0.22809 1.99910 4.21505 0.01394 6.22809 C 12 -0.23848 1.99909 4.22587 0.01351 6.23848 C 13 -0.22899 1.99910 4.21609 0.01380 6.22899 C 14 -0.22246 1.99903 4.21087 0.01256 6.22246 H 15 0.23450 0.00000 0.76441 0.00109 0.76550 H 16 0.23576 0.00000 0.76337 0.00087 0.76424 H 17 0.23515 0.00000 0.76401 0.00083 0.76485 H 18 0.23563 0.00000 0.76350 0.00087 0.76437 H 19 0.24038 0.00000 0.75852 0.00109 0.75962 H 20 0.26016 0.00000 0.73824 0.00160 0.73984 H 21 0.24082 0.00000 0.75817 0.00102 0.75918 H 22 0.23653 0.00000 0.76266 0.00080 0.76347 H 23 0.23653 0.00000 0.76266 0.00080 0.76347 H 24 0.24082 0.00000 0.75817 0.00102 0.75918 H 25 0.26016 0.00000 0.73824 0.00160 0.73984 C 26 -0.04640 1.99900 4.03093 0.01647 6.04640 C 27 -0.22770 1.99903 4.21640 0.01227 6.22770 C 28 -0.22809 1.99910 4.21505 0.01394 6.22809 C 29 -0.23848 1.99909 4.22587 0.01351 6.23848 C 30 -0.22899 1.99910 4.21609 0.01380 6.22899 C 31 -0.22246 1.99903 4.21087 0.01256 6.22246 H 32 0.23450 0.00000 0.76441 0.00109 0.76550 H 33 0.23576 0.00000 0.76337 0.00087 0.76424 H 34 0.23515 0.00000 0.76401 0.00083 0.76485 H 35 0.23563 0.00000 0.76350 0.00087 0.76437 H 36 0.24038 0.00000 0.75852 0.00109 0.75962 ======================================================================= * Total * -0.00000 39.98094 95.71536 0.30370 136.00000 Natural Population -------------------------------------------------------- Core 39.98094 ( 99.9524% of 40) Valence 95.71536 ( 99.7035% of 96) Natural Minimal Basis 135.69630 ( 99.7767% of 136) Natural Rydberg Basis 0.30370 ( 0.2233% of 136) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.25)3p( 0.01) C 2 [core]2S( 0.87)2p( 3.14)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 7 [core]2S( 0.87)2p( 3.14)3p( 0.01) C 8 [core]2S( 0.97)2p( 3.25)3p( 0.01) C 9 [core]2S( 0.88)2p( 3.16)3p( 0.01) C 10 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 11 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 12 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 13 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 14 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 15 1S( 0.76) H 16 1S( 0.76) H 17 1S( 0.76) H 18 1S( 0.76) H 19 1S( 0.76) H 20 1S( 0.74) H 21 1S( 0.76) H 22 1S( 0.76) H 23 1S( 0.76) H 24 1S( 0.76) H 25 1S( 0.74) C 26 [core]2S( 0.88)2p( 3.16)3p( 0.01) C 27 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 28 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 29 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 30 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 31 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 32 1S( 0.76) H 33 1S( 0.76) H 34 1S( 0.76) H 35 1S( 0.76) H 36 1S( 0.76) 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) 1.90 126.12330 9.87670 20 39 0 9 9 9 0.44 2(2) 1.90 126.12330 9.87670 20 39 0 9 9 9 0.44 3(1) 1.80 126.12330 9.87670 20 39 0 9 9 9 0.44 4(2) 1.80 126.12330 9.87670 20 39 0 9 9 9 0.44 5(1) 1.70 126.12330 9.87670 20 39 0 9 9 9 0.44 6(2) 1.70 126.12330 9.87670 20 39 0 9 9 9 0.44 7(1) 1.60 132.04049 3.95951 20 48 0 0 0 9 0.44 8(2) 1.60 132.03437 3.96563 20 48 0 0 0 9 0.44 9(3) 1.60 131.40139 4.59861 20 47 0 1 1 9 0.44 10(4) 1.60 130.76230 5.23770 20 46 0 2 2 9 0.43 11(5) 1.60 131.40139 4.59861 20 47 0 1 1 9 0.44 12(6) 1.60 130.76230 5.23770 20 46 0 2 2 9 0.43 13(7) 1.60 131.40139 4.59861 20 47 0 1 1 9 0.44 14(8) 1.60 130.76230 5.23770 20 46 0 2 2 9 0.43 15(9) 1.60 131.40139 4.59861 20 47 0 1 1 9 0.44 16(1) 1.50 132.04049 3.95951 20 48 0 0 0 9 0.44 17(2) 1.50 132.03437 3.96563 20 48 0 0 0 9 0.44 18(3) 1.50 131.40139 4.59861 20 47 0 1 1 9 0.44 19(4) 1.50 130.76230 5.23770 20 46 0 2 2 9 0.43 20(5) 1.50 131.40139 4.59861 20 47 0 1 1 9 0.44 21(6) 1.50 130.76230 5.23770 20 46 0 2 2 9 0.43 22(7) 1.50 131.40139 4.59861 20 47 0 1 1 9 0.44 23(8) 1.50 130.76230 5.23770 20 46 0 2 2 9 0.43 24(9) 1.50 131.40139 4.59861 20 47 0 1 1 9 0.44 25(1) 1.60 132.04049 3.95951 20 48 0 0 0 9 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 39.98098 ( 99.952% of 40) Valence Lewis 92.05951 ( 95.895% of 96) ================== ============================ Total Lewis 132.04049 ( 97.089% of 136) ----------------------------------------------------- Valence non-Lewis 3.73652 ( 2.747% of 136) Rydberg non-Lewis 0.22299 ( 0.164% of 136) ================== ============================ Total non-Lewis 3.95951 ( 2.911% of 136) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96796) BD ( 1) C 1 - C 2 ( 49.73%) 0.7052* C 1 s( 25.13%)p 2.98( 74.81%)d 0.00( 0.05%) 0.0001 0.5013 -0.0023 0.0001 -0.0450 0.0183 0.1025 0.0266 0.8571 0.0002 0.0000 -0.0028 0.0010 0.0001 0.0232 ( 50.27%) 0.7090* C 2 s( 30.60%)p 2.27( 69.35%)d 0.00( 0.04%) -0.0002 0.5532 0.0069 -0.0026 0.0073 0.0090 0.2755 0.0246 -0.7848 0.0314 -0.0000 -0.0003 -0.0024 -0.0006 0.0202 2. (1.93319) BD ( 1) C 1 - C 8 ( 50.00%) 0.7071* C 1 s( 21.21%)p 3.71( 78.74%)d 0.00( 0.05%) 0.0002 0.4605 0.0070 0.0002 -0.0431 0.0080 -0.8700 0.0075 -0.1677 -0.0203 0.0022 -0.0001 -0.0000 -0.0193 -0.0108 ( 50.00%) 0.7071* C 8 s( 21.21%)p 3.71( 78.74%)d 0.00( 0.05%) 0.0002 0.4605 0.0070 0.0002 0.0431 -0.0080 0.8700 -0.0075 -0.1677 -0.0203 0.0022 0.0001 0.0000 -0.0193 -0.0108 3. (1.97018) BD ( 1) C 1 - H 25 ( 63.12%) 0.7945* C 1 s( 24.06%)p 3.15( 75.88%)d 0.00( 0.06%) -0.0003 0.4905 0.0074 -0.0006 0.7783 -0.0075 0.2745 0.0049 -0.2786 0.0050 0.0117 -0.0114 -0.0053 0.0159 -0.0084 ( 36.88%) 0.6072* H 25 s(100.00%) 1.0000 0.0034 4. (1.97410) BD ( 1) C 1 - C 26 ( 49.94%) 0.7067* C 1 s( 29.51%)p 2.39( 70.44%)d 0.00( 0.05%) 0.0002 0.5431 -0.0151 0.0009 -0.6239 0.0064 0.3953 0.0148 -0.3982 -0.0114 -0.0127 0.0116 -0.0100 0.0069 -0.0039 ( 50.06%) 0.7075* C 26 s( 31.75%)p 2.15( 68.21%)d 0.00( 0.03%) 0.0000 0.5635 0.0055 -0.0016 0.5935 -0.0071 -0.3881 0.0133 0.4230 -0.0122 -0.0115 0.0102 -0.0088 0.0055 -0.0018 5. (1.98108) BD ( 1) C 2 - C 3 ( 51.07%) 0.7147* C 2 s( 38.45%)p 1.60( 61.51%)d 0.00( 0.03%) -0.0001 0.6199 -0.0153 0.0016 -0.0286 0.0012 0.4914 0.0294 0.6098 -0.0107 -0.0005 -0.0009 0.0142 -0.0035 0.0100 ( 48.93%) 0.6995* C 3 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) -0.0001 0.5911 -0.0082 0.0021 0.0171 -0.0003 -0.3787 0.0199 -0.7109 -0.0239 -0.0005 -0.0006 0.0155 -0.0061 0.0122 6. (1.65105) BD ( 2) C 2 - C 3 ( 50.03%) 0.7073* C 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0011 -0.0072 -0.0001 0.9990 -0.0025 0.0338 0.0021 0.0203 -0.0029 -0.0034 0.0165 0.0008 -0.0002 0.0001 ( 49.97%) 0.7069* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0020 -0.0026 -0.0009 0.9990 -0.0066 0.0370 -0.0014 0.0061 -0.0016 -0.0192 -0.0092 -0.0004 0.0015 -0.0004 7. (1.96468) BD ( 1) C 2 - C 7 ( 50.00%) 0.7071* C 2 s( 30.84%)p 2.24( 69.12%)d 0.00( 0.05%) -0.0001 0.5552 0.0070 0.0011 0.0265 -0.0018 -0.8245 -0.0109 0.1022 0.0137 -0.0011 -0.0004 -0.0014 -0.0195 -0.0090 ( 50.00%) 0.7071* C 7 s( 30.84%)p 2.24( 69.12%)d 0.00( 0.05%) -0.0001 0.5552 0.0070 0.0011 -0.0265 0.0018 0.8245 0.0109 0.1022 0.0137 -0.0011 0.0004 0.0014 -0.0195 -0.0090 8. (1.97705) BD ( 1) C 3 - C 4 ( 50.30%) 0.7092* C 3 s( 34.77%)p 1.88( 65.19%)d 0.00( 0.04%) -0.0002 0.5896 -0.0085 -0.0008 0.0093 -0.0009 -0.3976 0.0213 0.7017 0.0302 -0.0004 0.0005 -0.0160 -0.0068 0.0091 ( 49.70%) 0.7050* C 4 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) 0.0000 0.5937 -0.0064 0.0013 -0.0213 -0.0015 0.4346 0.0358 -0.6756 0.0048 -0.0005 0.0007 -0.0141 -0.0054 0.0133 9. (1.98316) BD ( 1) C 3 - H 24 ( 62.22%) 0.7888* C 3 s( 30.24%)p 2.30( 69.71%)d 0.00( 0.05%) -0.0003 0.5498 0.0120 -0.0011 -0.0320 0.0005 0.8341 -0.0132 0.0115 0.0018 -0.0017 -0.0000 0.0003 -0.0194 -0.0109 ( 37.78%) 0.6146* H 24 s(100.00%) 1.0000 0.0020 10. (1.98155) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.45%)p 1.82( 64.51%)d 0.00( 0.04%) -0.0000 0.5954 -0.0082 0.0006 0.0365 0.0008 -0.8015 -0.0178 0.0057 0.0316 -0.0017 -0.0001 0.0021 -0.0179 -0.0085 ( 50.00%) 0.7071* C 5 s( 35.45%)p 1.82( 64.51%)d 0.00( 0.04%) -0.0000 0.5954 -0.0082 0.0006 -0.0365 -0.0008 0.8015 0.0178 0.0057 0.0316 -0.0017 0.0001 -0.0021 -0.0179 -0.0085 11. (1.67313) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0009 -0.0000 0.0000 0.9987 -0.0128 0.0461 -0.0004 -0.0010 0.0001 -0.0165 -0.0093 -0.0005 0.0016 -0.0001 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0009 0.0000 -0.0000 0.9987 -0.0128 0.0461 -0.0004 0.0010 -0.0001 0.0165 -0.0093 -0.0005 -0.0016 0.0001 12. (1.98255) BD ( 1) C 4 - H 23 ( 61.89%) 0.7867* C 4 s( 29.25%)p 2.42( 70.70%)d 0.00( 0.05%) -0.0003 0.5407 0.0117 -0.0016 -0.0185 0.0002 0.4056 -0.0061 0.7362 -0.0125 -0.0005 -0.0008 0.0167 -0.0055 0.0154 ( 38.11%) 0.6174* H 23 s(100.00%) 1.0000 0.0013 13. (1.97705) BD ( 1) C 5 - C 6 ( 49.70%) 0.7050* C 5 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) 0.0000 0.5937 -0.0064 0.0013 0.0213 0.0015 -0.4346 -0.0358 -0.6756 0.0048 -0.0005 -0.0007 0.0141 -0.0054 0.0133 ( 50.30%) 0.7092* C 6 s( 34.77%)p 1.88( 65.19%)d 0.00( 0.04%) -0.0002 0.5896 -0.0085 -0.0008 -0.0093 0.0009 0.3976 -0.0213 0.7017 0.0302 -0.0004 -0.0005 0.0160 -0.0068 0.0091 14. (1.98255) BD ( 1) C 5 - H 22 ( 61.89%) 0.7867* C 5 s( 29.25%)p 2.42( 70.70%)d 0.00( 0.05%) -0.0003 0.5407 0.0117 -0.0016 0.0185 -0.0002 -0.4056 0.0061 0.7362 -0.0125 -0.0005 0.0008 -0.0167 -0.0055 0.0154 ( 38.11%) 0.6174* H 22 s(100.00%) 1.0000 0.0013 15. (1.98108) BD ( 1) C 6 - C 7 ( 48.93%) 0.6995* C 6 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) -0.0001 0.5911 -0.0082 0.0021 -0.0171 0.0003 0.3787 -0.0199 -0.7109 -0.0239 -0.0005 0.0006 -0.0155 -0.0061 0.0122 ( 51.07%) 0.7147* C 7 s( 38.45%)p 1.60( 61.51%)d 0.00( 0.03%) -0.0001 0.6199 -0.0153 0.0016 0.0286 -0.0012 -0.4914 -0.0294 0.6098 -0.0107 -0.0005 0.0009 -0.0142 -0.0035 0.0100 16. (1.65105) BD ( 2) C 6 - C 7 ( 49.97%) 0.7069* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0020 0.0026 0.0009 0.9990 -0.0066 0.0370 -0.0014 -0.0061 0.0016 0.0192 -0.0092 -0.0004 -0.0015 0.0004 ( 50.03%) 0.7073* C 7 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0011 0.0072 0.0001 0.9990 -0.0025 0.0338 0.0021 -0.0203 0.0029 0.0034 0.0165 0.0008 0.0002 -0.0001 17. (1.98316) BD ( 1) C 6 - H 21 ( 62.22%) 0.7888* C 6 s( 30.24%)p 2.30( 69.71%)d 0.00( 0.05%) 0.0003 -0.5498 -0.0120 0.0011 -0.0320 0.0005 0.8341 -0.0132 -0.0115 -0.0018 0.0017 -0.0000 0.0003 0.0194 0.0109 ( 37.78%) 0.6146* H 21 s(100.00%) -1.0000 -0.0020 18. (1.96796) BD ( 1) C 7 - C 8 ( 50.27%) 0.7090* C 7 s( 30.60%)p 2.27( 69.35%)d 0.00( 0.04%) -0.0002 0.5532 0.0069 -0.0026 -0.0073 -0.0090 -0.2755 -0.0246 -0.7848 0.0314 -0.0000 0.0003 0.0024 -0.0006 0.0202 ( 49.73%) 0.7052* C 8 s( 25.13%)p 2.98( 74.81%)d 0.00( 0.05%) 0.0001 0.5013 -0.0023 0.0001 0.0450 -0.0183 -0.1025 -0.0266 0.8571 0.0002 0.0000 0.0028 -0.0010 0.0001 0.0232 19. (1.97410) BD ( 1) C 8 - C 9 ( 49.94%) 0.7067* C 8 s( 29.51%)p 2.39( 70.44%)d 0.00( 0.05%) 0.0002 0.5431 -0.0151 0.0009 0.6239 -0.0064 -0.3953 -0.0148 -0.3982 -0.0114 -0.0127 -0.0116 0.0100 0.0069 -0.0039 ( 50.06%) 0.7075* C 9 s( 31.75%)p 2.15( 68.21%)d 0.00( 0.03%) 0.0000 0.5635 0.0055 -0.0016 -0.5935 0.0071 0.3881 -0.0133 0.4230 -0.0122 -0.0115 -0.0102 0.0088 0.0055 -0.0018 20. (1.97018) BD ( 1) C 8 - H 20 ( 63.12%) 0.7945* C 8 s( 24.06%)p 3.15( 75.88%)d 0.00( 0.06%) 0.0003 -0.4905 -0.0074 0.0006 0.7783 -0.0075 0.2745 0.0049 0.2786 -0.0050 -0.0117 -0.0114 -0.0053 -0.0159 0.0084 ( 36.88%) 0.6072* H 20 s(100.00%) -1.0000 -0.0034 21. (1.97418) BD ( 1) C 9 - C 10 ( 50.90%) 0.7134* C 9 s( 33.96%)p 1.94( 66.00%)d 0.00( 0.04%) -0.0002 0.5827 -0.0038 0.0010 0.7455 0.0050 -0.0524 0.0041 0.3183 0.0139 -0.0026 0.0105 0.0002 0.0147 -0.0053 ( 49.10%) 0.7007* C 10 s( 34.99%)p 1.86( 64.97%)d 0.00( 0.04%) -0.0000 0.5915 -0.0038 0.0028 -0.7484 -0.0127 0.0741 0.0084 -0.2892 0.0126 -0.0029 0.0127 0.0005 0.0149 -0.0044 22. (1.97468) BD ( 1) C 9 - C 14 ( 50.94%) 0.7137* C 9 s( 34.25%)p 1.92( 65.72%)d 0.00( 0.04%) -0.0001 0.5852 -0.0040 0.0008 -0.1665 -0.0141 -0.3067 -0.0001 -0.7316 -0.0065 0.0013 0.0055 0.0118 -0.0011 0.0138 ( 49.06%) 0.7004* C 14 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) 0.0000 0.5937 -0.0039 0.0028 0.1333 -0.0171 0.3172 0.0078 0.7268 0.0085 0.0019 0.0067 0.0126 -0.0004 0.0141 23. (1.64851) BD ( 2) C 9 - C 14 ( 49.75%) 0.7053* C 9 s( 0.01%)p99.99( 99.95%)d 3.37( 0.04%) -0.0000 -0.0100 0.0021 -0.0001 0.2520 -0.0001 0.8672 -0.0059 -0.4289 -0.0004 0.0016 -0.0060 -0.0100 0.0093 0.0114 ( 50.25%) 0.7089* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0029 0.0006 0.0003 0.2448 -0.0014 0.8721 -0.0058 -0.4231 0.0016 0.0118 -0.0017 0.0110 0.0002 -0.0105 24. (1.97986) BD ( 1) C 10 - C 11 ( 50.20%) 0.7085* C 10 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) -0.0001 0.5955 -0.0118 -0.0002 0.5909 0.0325 -0.3614 -0.0013 -0.4046 0.0158 -0.0107 -0.0125 0.0095 0.0048 0.0001 ( 49.80%) 0.7057* C 11 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) -0.0000 0.5940 -0.0081 0.0008 -0.5705 0.0092 0.3671 0.0130 0.4302 0.0326 -0.0118 -0.0115 0.0081 0.0076 -0.0028 25. (1.67052) BD ( 2) C 10 - C 11 ( 50.21%) 0.7086* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0001 0.0012 0.0003 0.2480 -0.0003 0.8737 -0.0069 -0.4180 0.0024 0.0028 -0.0064 -0.0102 0.0097 0.0116 ( 49.79%) 0.7056* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0008 0.0005 0.0002 0.2476 -0.0029 0.8736 -0.0110 -0.4182 0.0048 -0.0151 0.0083 -0.0011 -0.0100 -0.0012 26. (1.98137) BD ( 1) C 10 - H 19 ( 62.14%) 0.7883* C 10 s( 29.49%)p 2.39( 70.45%)d 0.00( 0.05%) -0.0004 0.5429 0.0122 -0.0020 0.1664 0.0050 0.3160 -0.0075 0.7594 -0.0119 0.0024 0.0071 0.0139 -0.0015 0.0168 ( 37.86%) 0.6153* H 19 s(100.00%) 1.0000 0.0021 27. (1.98092) BD ( 1) C 11 - C 12 ( 50.03%) 0.7073* C 11 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0000 0.5933 -0.0078 0.0006 -0.1333 0.0276 -0.3117 -0.0163 -0.7289 -0.0175 0.0023 0.0075 0.0118 -0.0002 0.0139 ( 49.97%) 0.7069* C 12 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0001 0.5928 -0.0076 0.0007 0.1766 0.0339 0.3011 -0.0034 0.7246 0.0128 0.0011 0.0043 0.0131 -0.0013 0.0144 28. (1.98298) BD ( 1) C 11 - H 18 ( 61.88%) 0.7866* C 11 s( 29.46%)p 2.39( 70.49%)d 0.00( 0.05%) -0.0003 0.5426 0.0127 -0.0011 0.7706 -0.0140 -0.0624 0.0010 0.3270 -0.0061 -0.0030 0.0143 -0.0006 0.0169 -0.0059 ( 38.12%) 0.6174* H 18 s(100.00%) 1.0000 0.0014 29. (1.98077) BD ( 1) C 12 - C 13 ( 49.95%) 0.7067* C 12 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0000 0.5927 -0.0078 0.0006 -0.7334 -0.0058 0.0505 -0.0144 -0.3263 -0.0329 -0.0038 0.0105 0.0000 0.0154 -0.0060 ( 50.05%) 0.7075* C 13 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5935 -0.0077 0.0005 0.7480 0.0252 -0.0676 -0.0169 0.2863 -0.0203 -0.0020 0.0129 0.0005 0.0144 -0.0039 30. (1.66447) BD ( 2) C 12 - C 13 ( 50.29%) 0.7092* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0006 0.0002 0.0000 0.2472 -0.0032 0.8719 -0.0119 -0.4220 0.0060 -0.0149 0.0085 -0.0009 -0.0100 -0.0014 ( 49.71%) 0.7050* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0005 0.0001 -0.0000 0.2416 -0.0033 0.8724 -0.0112 -0.4242 0.0056 0.0120 -0.0018 0.0114 0.0000 -0.0110 31. (1.98318) BD ( 1) C 12 - H 17 ( 61.86%) 0.7865* C 12 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) -0.0003 0.5447 0.0123 -0.0011 0.6066 -0.0106 -0.3819 0.0067 -0.4343 0.0076 -0.0133 -0.0145 0.0098 0.0067 -0.0020 ( 38.14%) 0.6176* H 17 s(100.00%) 1.0000 0.0013 32. (1.97989) BD ( 1) C 13 - C 14 ( 49.81%) 0.7057* C 13 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) -0.0000 0.5937 -0.0080 0.0008 -0.5926 -0.0326 0.3614 0.0013 0.4049 -0.0156 -0.0112 -0.0125 0.0100 0.0053 0.0002 ( 50.19%) 0.7085* C 14 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) -0.0001 0.5956 -0.0114 -0.0003 0.5688 -0.0099 -0.3667 -0.0126 -0.4306 -0.0325 -0.0114 -0.0115 0.0076 0.0072 -0.0029 33. (1.98287) BD ( 1) C 13 - H 16 ( 61.88%) 0.7866* C 13 s( 29.49%)p 2.39( 70.46%)d 0.00( 0.05%) 0.0003 -0.5429 -0.0126 0.0011 0.1695 -0.0034 0.3207 -0.0058 0.7568 -0.0137 -0.0028 -0.0075 -0.0141 0.0015 -0.0164 ( 38.12%) 0.6174* H 16 s(100.00%) -1.0000 -0.0014 34. (1.98216) BD ( 1) C 14 - H 15 ( 61.84%) 0.7864* C 14 s( 29.21%)p 2.42( 70.74%)d 0.00( 0.05%) 0.0004 -0.5403 -0.0122 0.0019 0.7729 -0.0141 -0.0607 0.0044 0.3256 0.0014 0.0029 -0.0139 0.0003 -0.0172 0.0062 ( 38.16%) 0.6177* H 15 s(100.00%) -1.0000 -0.0019 35. (1.97418) BD ( 1) C 26 - C 27 ( 50.90%) 0.7134* C 26 s( 33.96%)p 1.94( 66.00%)d 0.00( 0.04%) -0.0002 0.5827 -0.0038 0.0010 -0.7455 -0.0050 0.0524 -0.0041 0.3183 0.0139 -0.0026 -0.0105 -0.0002 0.0147 -0.0053 ( 49.10%) 0.7007* C 27 s( 34.99%)p 1.86( 64.97%)d 0.00( 0.04%) -0.0000 0.5915 -0.0038 0.0028 0.7484 0.0127 -0.0741 -0.0084 -0.2892 0.0126 -0.0029 -0.0127 -0.0005 0.0149 -0.0044 36. (1.97468) BD ( 1) C 26 - C 31 ( 50.94%) 0.7137* C 26 s( 34.25%)p 1.92( 65.72%)d 0.00( 0.04%) -0.0001 0.5852 -0.0040 0.0008 0.1665 0.0141 0.3067 0.0001 -0.7316 -0.0065 0.0013 -0.0055 -0.0118 -0.0011 0.0138 ( 49.06%) 0.7004* C 31 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) 0.0000 0.5937 -0.0039 0.0028 -0.1333 0.0171 -0.3172 -0.0078 0.7268 0.0085 0.0019 -0.0067 -0.0126 -0.0004 0.0141 37. (1.64851) BD ( 2) C 26 - C 31 ( 49.75%) 0.7053* C 26 s( 0.01%)p99.99( 99.95%)d 3.37( 0.04%) 0.0000 0.0100 -0.0021 0.0001 0.2520 -0.0001 0.8672 -0.0059 0.4289 0.0004 -0.0016 -0.0060 -0.0100 -0.0093 -0.0114 ( 50.25%) 0.7089* C 31 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0029 -0.0006 -0.0003 0.2448 -0.0014 0.8721 -0.0058 0.4231 -0.0016 -0.0118 -0.0017 0.0110 -0.0002 0.0105 38. (1.97986) BD ( 1) C 27 - C 28 ( 50.20%) 0.7085* C 27 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) -0.0001 0.5955 -0.0118 -0.0002 -0.5909 -0.0325 0.3614 0.0013 -0.4046 0.0158 -0.0107 0.0125 -0.0095 0.0048 0.0001 ( 49.80%) 0.7057* C 28 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) -0.0000 0.5940 -0.0081 0.0008 0.5705 -0.0092 -0.3671 -0.0130 0.4302 0.0326 -0.0118 0.0115 -0.0081 0.0076 -0.0028 39. (1.67052) BD ( 2) C 27 - C 28 ( 50.21%) 0.7086* C 27 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 -0.0012 -0.0003 0.2480 -0.0003 0.8737 -0.0069 0.4180 -0.0024 -0.0028 -0.0064 -0.0102 -0.0097 -0.0116 ( 49.79%) 0.7056* C 28 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0008 -0.0005 -0.0002 0.2476 -0.0029 0.8736 -0.0110 0.4182 -0.0048 0.0151 0.0083 -0.0011 0.0100 0.0012 40. (1.98137) BD ( 1) C 27 - H 36 ( 62.14%) 0.7883* C 27 s( 29.49%)p 2.39( 70.45%)d 0.00( 0.05%) -0.0004 0.5429 0.0122 -0.0020 -0.1664 -0.0050 -0.3160 0.0075 0.7594 -0.0119 0.0024 -0.0071 -0.0139 -0.0015 0.0168 ( 37.86%) 0.6153* H 36 s(100.00%) 1.0000 0.0021 41. (1.98092) BD ( 1) C 28 - C 29 ( 50.03%) 0.7073* C 28 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0000 0.5933 -0.0078 0.0006 0.1333 -0.0276 0.3117 0.0163 -0.7289 -0.0175 0.0023 -0.0075 -0.0118 -0.0002 0.0139 ( 49.97%) 0.7069* C 29 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0001 0.5928 -0.0076 0.0007 -0.1766 -0.0339 -0.3011 0.0034 0.7246 0.0128 0.0011 -0.0043 -0.0131 -0.0013 0.0144 42. (1.98298) BD ( 1) C 28 - H 35 ( 61.88%) 0.7866* C 28 s( 29.46%)p 2.39( 70.49%)d 0.00( 0.05%) 0.0003 -0.5426 -0.0127 0.0011 0.7706 -0.0140 -0.0624 0.0010 -0.3270 0.0061 0.0030 0.0143 -0.0006 -0.0169 0.0059 ( 38.12%) 0.6174* H 35 s(100.00%) -1.0000 -0.0014 43. (1.98077) BD ( 1) C 29 - C 30 ( 49.95%) 0.7067* C 29 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0000 0.5927 -0.0078 0.0006 0.7334 0.0058 -0.0505 0.0144 -0.3263 -0.0329 -0.0038 -0.0105 -0.0000 0.0154 -0.0060 ( 50.05%) 0.7075* C 30 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5935 -0.0077 0.0005 -0.7480 -0.0252 0.0676 0.0169 0.2863 -0.0203 -0.0020 -0.0129 -0.0005 0.0144 -0.0039 44. (1.66447) BD ( 2) C 29 - C 30 ( 50.29%) 0.7092* C 29 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0006 -0.0002 -0.0000 0.2472 -0.0032 0.8719 -0.0119 0.4220 -0.0060 0.0149 0.0085 -0.0009 0.0100 0.0014 ( 49.71%) 0.7050* C 30 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 -0.0001 0.0000 0.2416 -0.0033 0.8724 -0.0112 0.4242 -0.0056 -0.0120 -0.0018 0.0114 -0.0000 0.0110 45. (1.98318) BD ( 1) C 29 - H 34 ( 61.86%) 0.7865* C 29 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) -0.0003 0.5447 0.0123 -0.0011 -0.6066 0.0106 0.3819 -0.0067 -0.4343 0.0076 -0.0133 0.0145 -0.0098 0.0067 -0.0020 ( 38.14%) 0.6176* H 34 s(100.00%) 1.0000 0.0013 46. (1.97989) BD ( 1) C 30 - C 31 ( 49.81%) 0.7057* C 30 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) -0.0000 0.5937 -0.0080 0.0008 0.5926 0.0326 -0.3614 -0.0013 0.4049 -0.0156 -0.0112 0.0125 -0.0100 0.0053 0.0002 ( 50.19%) 0.7085* C 31 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) -0.0001 0.5956 -0.0114 -0.0003 -0.5688 0.0099 0.3667 0.0126 -0.4306 -0.0325 -0.0114 0.0115 -0.0076 0.0072 -0.0029 47. (1.98287) BD ( 1) C 30 - H 33 ( 61.88%) 0.7866* C 30 s( 29.49%)p 2.39( 70.46%)d 0.00( 0.05%) 0.0003 -0.5429 -0.0126 0.0011 -0.1695 0.0034 -0.3207 0.0058 0.7568 -0.0137 -0.0028 0.0075 0.0141 0.0015 -0.0164 ( 38.12%) 0.6174* H 33 s(100.00%) -1.0000 -0.0014 48. (1.98216) BD ( 1) C 31 - H 32 ( 61.84%) 0.7864* C 31 s( 29.21%)p 2.42( 70.74%)d 0.00( 0.05%) -0.0004 0.5403 0.0122 -0.0019 0.7729 -0.0141 -0.0607 0.0044 -0.3256 -0.0014 -0.0029 -0.0139 0.0003 0.0172 -0.0062 ( 38.16%) 0.6177* H 32 s(100.00%) 1.0000 0.0019 49. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0003 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 50. (1.99893) CR ( 1) C 2 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 51. (1.99895) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 52. (1.99913) CR ( 1) C 4 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 53. (1.99913) CR ( 1) C 5 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 54. (1.99895) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 55. (1.99893) CR ( 1) C 7 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 56. (1.99911) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0003 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 57. (1.99900) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0001 -0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99904) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99910) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 60. (1.99910) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 61. (1.99910) CR ( 1) C 13 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 62. (1.99904) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 63. (1.99900) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 64. (1.99904) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 65. (1.99910) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 66. (1.99910) CR ( 1) C 29 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 67. (1.99910) CR ( 1) C 30 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 68. (1.99904) CR ( 1) C 31 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 69. (0.00612) RY*( 1) C 1 s( 0.08%)p99.99( 96.85%)d39.17( 3.07%) -0.0000 0.0257 0.0059 0.0094 -0.0201 -0.5016 -0.0135 -0.3703 0.0104 0.7609 0.0314 -0.0730 -0.0599 0.0926 -0.1107 70. (0.00281) RY*( 2) C 1 s( 6.11%)p13.38( 81.75%)d 1.99( 12.14%) 0.0000 -0.0090 0.2471 -0.0006 -0.0087 -0.5921 -0.0012 0.6813 -0.0030 -0.0525 0.1573 0.0076 0.3024 0.0710 -0.0090 71. (0.00123) RY*( 3) C 1 s( 2.12%)p41.53( 88.02%)d 4.65( 9.86%) 0.0000 -0.0102 0.1451 -0.0069 0.0024 0.5505 -0.0023 0.4675 -0.0166 0.5986 -0.2041 -0.0771 0.1426 -0.1216 -0.1260 72. (0.00098) RY*( 4) C 1 s( 61.63%)p 0.20( 12.60%)d 0.42( 25.77%) 0.0000 0.0082 0.7849 0.0117 -0.0213 0.1570 0.0082 -0.3068 -0.0031 -0.0816 0.1632 -0.3674 0.2293 0.1753 0.1130 73. (0.00052) RY*( 5) C 1 s( 0.26%)p17.29( 4.42%)d99.99( 95.33%) -0.0000 0.0035 0.0501 0.0058 0.0063 0.1366 -0.0136 -0.0767 -0.0083 0.1390 0.0584 0.7283 0.2785 0.4571 0.3646 74. (0.00037) RY*( 6) C 1 s( 13.80%)p 0.29( 4.07%)d 5.95( 82.12%) 0.0000 -0.0087 0.3683 0.0485 -0.0025 0.0167 0.0004 0.1825 -0.0027 0.0845 0.2983 0.2518 -0.7924 -0.1245 0.1593 75. (0.00028) RY*( 7) C 1 s( 15.57%)p 0.43( 6.71%)d 4.99( 77.72%) 0.0000 0.0084 0.3945 -0.0002 0.0109 -0.1601 0.0164 -0.1688 0.0134 -0.1114 -0.5242 0.4512 0.0812 -0.4404 -0.3136 76. (0.00008) RY*( 8) C 1 s( 0.52%)p 6.45( 3.37%)d99.99( 96.11%) 77. (0.00003) RY*( 9) C 1 s( 14.02%)p 0.14( 1.93%)d 6.00( 84.05%) 78. (0.00001) RY*(10) C 1 s( 85.97%)p 0.00( 0.42%)d 0.16( 13.61%) 79. (0.00543) RY*( 1) C 2 s( 1.15%)p81.69( 94.16%)d 4.07( 4.69%) 0.0000 -0.0072 0.1071 -0.0008 -0.0023 -0.2077 -0.0217 0.7590 -0.0180 -0.5670 -0.0158 0.0153 0.0849 -0.0709 -0.1849 80. (0.00276) RY*( 2) C 2 s( 0.14%)p99.99( 88.00%)d83.83( 11.86%) 0.0000 0.0248 0.0114 0.0258 -0.0004 0.1259 0.0082 -0.5592 -0.0262 -0.7420 0.0011 -0.0142 0.3436 -0.0165 0.0083 81. (0.00230) RY*( 3) C 2 s( 22.88%)p 2.93( 67.10%)d 0.44( 10.02%) -0.0000 -0.0036 0.4783 0.0020 0.0089 0.8085 0.0015 0.1277 0.0121 -0.0277 0.0064 -0.2392 -0.1708 -0.0132 -0.1165 82. (0.00164) RY*( 4) C 2 s( 52.61%)p 0.51( 27.05%)d 0.39( 20.34%) -0.0000 0.0154 0.7248 0.0212 0.0015 -0.4481 0.0224 -0.2541 0.0080 -0.0678 0.0178 0.1502 -0.4139 0.0032 -0.0963 83. (0.00072) RY*( 5) C 2 s( 0.09%)p27.37( 2.33%)d99.99( 97.58%) -0.0000 -0.0026 0.0235 0.0172 -0.0054 0.1445 -0.0015 0.0434 0.0013 0.0228 0.8286 0.5247 0.0800 -0.0870 0.0021 84. (0.00023) RY*( 6) C 2 s( 18.21%)p 0.45( 8.10%)d 4.05( 73.69%) -0.0000 -0.0146 0.4257 0.0243 -0.0034 0.0117 -0.0017 0.0809 0.0081 0.2725 -0.3114 0.3225 0.7067 -0.1157 0.1519 85. (0.00013) RY*( 7) C 2 s( 4.72%)p 1.68( 7.93%)d18.52( 87.35%) -0.0000 -0.0034 0.2117 0.0483 0.0144 -0.2498 -0.0016 0.0142 0.0030 0.1284 0.4634 -0.7168 0.3539 0.1094 0.0889 86. (0.00007) RY*( 8) C 2 s( 5.18%)p 0.93( 4.82%)d17.37( 90.00%) 87. (0.00006) RY*( 9) C 2 s( 65.63%)p 0.00( 0.30%)d 0.52( 34.07%) 88. (0.00002) RY*(10) C 2 s( 29.50%)p 0.01( 0.26%)d 2.38( 70.24%) 89. (0.00437) RY*( 1) C 3 s( 1.17%)p76.62( 89.75%)d 7.75( 9.08%) -0.0000 -0.0148 0.1055 0.0192 0.0008 -0.0337 0.0301 0.9332 -0.0053 0.1569 0.0152 0.0051 0.0234 0.1696 0.2474 90. (0.00273) RY*( 2) C 3 s( 0.62%)p99.99( 97.11%)d 3.66( 2.27%) -0.0000 -0.0022 0.0787 0.0009 0.0020 -0.0050 -0.0057 -0.1465 -0.0348 0.9738 -0.0045 0.0040 0.1199 -0.0496 -0.0764 91. (0.00069) RY*( 3) C 3 s( 1.22%)p29.06( 35.55%)d51.68( 63.23%) 0.0000 0.0005 0.1080 0.0238 0.0062 -0.5948 -0.0021 -0.0322 0.0007 -0.0239 0.1315 0.7833 0.0263 -0.0266 -0.0004 92. (0.00049) RY*( 4) C 3 s( 90.20%)p 0.07( 6.26%)d 0.04( 3.54%) 0.0000 0.0025 0.9494 0.0241 0.0038 0.2315 -0.0193 -0.0481 0.0005 -0.0794 -0.0696 0.0512 -0.1115 -0.1149 -0.0482 93. (0.00040) RY*( 5) C 3 s( 4.47%)p11.57( 51.68%)d 9.82( 43.86%) 0.0000 0.0005 0.2109 -0.0134 -0.0053 -0.7178 -0.0046 -0.0310 0.0001 -0.0214 0.2350 -0.6157 -0.0362 -0.0513 -0.0187 94. (0.00007) RY*( 6) C 3 s( 2.71%)p 0.63( 1.70%)d35.30( 95.59%) 95. (0.00003) RY*( 7) C 3 s( 84.15%)p 0.01( 0.73%)d 0.18( 15.12%) 96. (0.00003) RY*( 8) C 3 s( 0.55%)p14.91( 8.23%)d99.99( 91.22%) 97. (0.00001) RY*( 9) C 3 s( 14.72%)p 0.10( 1.53%)d 5.69( 83.74%) 98. (0.00000) RY*(10) C 3 s( 0.23%)p32.57( 7.59%)d99.99( 92.18%) 99. (0.00484) RY*( 1) C 4 s( 0.57%)p99.99( 92.33%)d12.41( 7.10%) 0.0000 -0.0145 0.0720 0.0180 -0.0007 -0.0214 0.0117 0.5072 0.0288 0.8152 -0.0068 0.0122 -0.2165 -0.0486 -0.1470 100. (0.00273) RY*( 2) C 4 s( 0.16%)p99.99( 98.43%)d 8.68( 1.41%) -0.0000 0.0017 0.0399 0.0055 0.0017 -0.0361 -0.0363 0.8414 0.0158 -0.5230 -0.0025 -0.0046 0.0803 -0.0416 -0.0768 101. (0.00064) RY*( 3) C 4 s( 0.07%)p 2.54( 0.17%)d99.99( 99.77%) -0.0000 0.0001 0.0255 0.0038 -0.0091 0.0398 -0.0005 -0.0011 -0.0005 -0.0042 -0.8609 0.5000 0.0271 0.0755 -0.0039 102. (0.00045) RY*( 4) C 4 s( 0.02%)p99.99( 88.83%)d99.99( 11.15%) -0.0000 -0.0000 0.0124 0.0058 0.0070 0.9416 0.0003 0.0399 -0.0002 0.0004 -0.1332 -0.3058 -0.0116 0.0118 0.0032 103. (0.00027) RY*( 5) C 4 s( 93.77%)p 0.01( 0.67%)d 0.06( 5.55%) -0.0000 0.0038 0.9603 0.1251 0.0003 -0.0099 -0.0038 -0.0789 -0.0186 -0.0040 0.0247 -0.0191 0.2034 0.0019 -0.1148 104. (0.00010) RY*( 6) C 4 s( 4.51%)p 0.26( 1.17%)d20.91( 94.32%) -0.0000 0.0002 0.2059 -0.0519 0.0010 -0.0085 -0.0240 0.0910 0.0088 -0.0519 0.0336 0.0204 -0.5013 0.4020 0.7272 105. (0.00005) RY*( 7) C 4 s( 54.94%)p 0.01( 0.35%)d 0.81( 44.71%) 106. (0.00002) RY*( 8) C 4 s( 3.40%)p 1.50( 5.10%)d26.91( 91.50%) 107. (0.00001) RY*( 9) C 4 s( 42.59%)p 0.05( 2.06%)d 1.30( 55.35%) 108. (0.00000) RY*(10) C 4 s( 0.01%)p 1.00( 11.02%)d 8.07( 88.97%) 109. (0.00484) RY*( 1) C 5 s( 0.57%)p99.99( 92.33%)d12.41( 7.10%) 0.0000 -0.0145 0.0720 0.0180 0.0007 0.0214 -0.0117 -0.5072 0.0288 0.8152 -0.0068 -0.0122 0.2165 -0.0486 -0.1470 110. (0.00273) RY*( 2) C 5 s( 0.16%)p99.99( 98.43%)d 8.68( 1.41%) -0.0000 0.0017 0.0399 0.0055 -0.0017 0.0361 0.0363 -0.8414 0.0158 -0.5230 -0.0025 0.0046 -0.0803 -0.0416 -0.0768 111. (0.00064) RY*( 3) C 5 s( 0.07%)p 2.54( 0.17%)d99.99( 99.77%) -0.0000 0.0001 0.0255 0.0038 0.0091 -0.0398 0.0005 0.0011 -0.0005 -0.0042 -0.8609 -0.5000 -0.0271 0.0755 -0.0039 112. (0.00045) RY*( 4) C 5 s( 0.02%)p99.99( 88.83%)d99.99( 11.15%) -0.0000 -0.0000 0.0124 0.0058 -0.0070 -0.9416 -0.0003 -0.0399 -0.0002 0.0004 -0.1332 0.3058 0.0116 0.0118 0.0032 113. (0.00027) RY*( 5) C 5 s( 93.77%)p 0.01( 0.67%)d 0.06( 5.55%) -0.0000 0.0038 0.9603 0.1251 -0.0003 0.0099 0.0038 0.0789 -0.0186 -0.0040 0.0247 0.0191 -0.2034 0.0019 -0.1148 114. (0.00010) RY*( 6) C 5 s( 4.51%)p 0.26( 1.17%)d20.91( 94.32%) -0.0000 0.0002 0.2059 -0.0519 -0.0010 0.0085 0.0240 -0.0910 0.0088 -0.0519 0.0336 -0.0204 0.5013 0.4020 0.7272 115. (0.00005) RY*( 7) C 5 s( 54.94%)p 0.01( 0.35%)d 0.81( 44.71%) 116. (0.00002) RY*( 8) C 5 s( 3.40%)p 1.50( 5.10%)d26.91( 91.50%) 117. (0.00001) RY*( 9) C 5 s( 42.59%)p 0.05( 2.06%)d 1.30( 55.35%) 118. (0.00000) RY*(10) C 5 s( 0.01%)p 1.00( 11.02%)d 8.07( 88.97%) 119. (0.00437) RY*( 1) C 6 s( 1.17%)p76.62( 89.75%)d 7.75( 9.08%) 0.0000 -0.0148 0.1055 0.0192 -0.0008 0.0337 -0.0301 -0.9332 -0.0053 0.1569 0.0152 -0.0051 -0.0234 0.1696 0.2474 120. (0.00273) RY*( 2) C 6 s( 0.62%)p99.99( 97.11%)d 3.66( 2.27%) -0.0000 -0.0022 0.0787 0.0009 -0.0020 0.0050 0.0057 0.1465 -0.0348 0.9738 -0.0045 -0.0040 -0.1199 -0.0496 -0.0764 121. (0.00069) RY*( 3) C 6 s( 1.22%)p29.06( 35.55%)d51.68( 63.23%) -0.0000 0.0005 0.1080 0.0238 -0.0062 0.5948 0.0021 0.0322 0.0007 -0.0239 0.1315 -0.7833 -0.0263 -0.0266 -0.0004 122. (0.00049) RY*( 4) C 6 s( 90.20%)p 0.07( 6.26%)d 0.04( 3.54%) -0.0000 0.0025 0.9494 0.0241 -0.0038 -0.2315 0.0193 0.0481 0.0005 -0.0794 -0.0696 -0.0512 0.1115 -0.1149 -0.0482 123. (0.00040) RY*( 5) C 6 s( 4.47%)p11.57( 51.68%)d 9.82( 43.86%) -0.0000 0.0005 0.2109 -0.0134 0.0053 0.7178 0.0046 0.0310 0.0001 -0.0214 0.2350 0.6157 0.0362 -0.0513 -0.0187 124. (0.00007) RY*( 6) C 6 s( 2.71%)p 0.63( 1.70%)d35.30( 95.59%) 125. (0.00003) RY*( 7) C 6 s( 84.15%)p 0.01( 0.73%)d 0.18( 15.12%) 126. (0.00003) RY*( 8) C 6 s( 0.55%)p14.91( 8.23%)d99.99( 91.22%) 127. (0.00001) RY*( 9) C 6 s( 14.72%)p 0.10( 1.53%)d 5.69( 83.74%) 128. (0.00000) RY*(10) C 6 s( 0.23%)p32.57( 7.59%)d99.99( 92.18%) 129. (0.00543) RY*( 1) C 7 s( 1.15%)p81.69( 94.16%)d 4.07( 4.69%) -0.0000 -0.0072 0.1071 -0.0008 0.0023 0.2077 0.0217 -0.7590 -0.0180 -0.5670 -0.0158 -0.0153 -0.0849 -0.0709 -0.1849 130. (0.00276) RY*( 2) C 7 s( 0.14%)p99.99( 88.00%)d83.83( 11.86%) 0.0000 0.0248 0.0114 0.0258 0.0004 -0.1259 -0.0082 0.5592 -0.0262 -0.7420 0.0011 0.0142 -0.3436 -0.0165 0.0083 131. (0.00230) RY*( 3) C 7 s( 22.88%)p 2.93( 67.10%)d 0.44( 10.02%) -0.0000 -0.0036 0.4783 0.0020 -0.0089 -0.8085 -0.0015 -0.1277 0.0121 -0.0277 0.0064 0.2392 0.1708 -0.0132 -0.1165 132. (0.00164) RY*( 4) C 7 s( 52.61%)p 0.51( 27.05%)d 0.39( 20.34%) 0.0000 0.0154 0.7248 0.0212 -0.0015 0.4481 -0.0224 0.2541 0.0080 -0.0678 0.0178 -0.1502 0.4139 0.0032 -0.0963 133. (0.00072) RY*( 5) C 7 s( 0.09%)p27.37( 2.33%)d99.99( 97.58%) -0.0000 -0.0026 0.0235 0.0172 0.0054 -0.1445 0.0015 -0.0434 0.0013 0.0228 0.8286 -0.5247 -0.0800 -0.0870 0.0021 134. (0.00023) RY*( 6) C 7 s( 18.21%)p 0.45( 8.10%)d 4.05( 73.69%) -0.0000 -0.0146 0.4257 0.0243 0.0034 -0.0117 0.0017 -0.0809 0.0081 0.2725 -0.3114 -0.3225 -0.7067 -0.1157 0.1519 135. (0.00013) RY*( 7) C 7 s( 4.72%)p 1.68( 7.93%)d18.52( 87.35%) -0.0000 -0.0034 0.2117 0.0483 -0.0144 0.2498 0.0016 -0.0142 0.0030 0.1284 0.4634 0.7168 -0.3539 0.1094 0.0889 136. (0.00007) RY*( 8) C 7 s( 5.18%)p 0.93( 4.82%)d17.37( 90.00%) 137. (0.00006) RY*( 9) C 7 s( 65.63%)p 0.00( 0.30%)d 0.52( 34.07%) 138. (0.00002) RY*(10) C 7 s( 29.50%)p 0.01( 0.26%)d 2.38( 70.24%) 139. (0.00612) RY*( 1) C 8 s( 0.08%)p99.99( 96.85%)d39.17( 3.07%) -0.0000 0.0257 0.0059 0.0094 0.0201 0.5016 0.0135 0.3703 0.0104 0.7609 0.0314 0.0730 0.0599 0.0926 -0.1107 140. (0.00281) RY*( 2) C 8 s( 6.11%)p13.38( 81.75%)d 1.99( 12.14%) -0.0000 -0.0090 0.2471 -0.0006 0.0087 0.5921 0.0012 -0.6813 -0.0030 -0.0525 0.1573 -0.0076 -0.3024 0.0710 -0.0090 141. (0.00123) RY*( 3) C 8 s( 2.12%)p41.53( 88.02%)d 4.65( 9.86%) 0.0000 -0.0102 0.1451 -0.0069 -0.0024 -0.5505 0.0023 -0.4675 -0.0166 0.5986 -0.2041 0.0771 -0.1426 -0.1216 -0.1260 142. (0.00098) RY*( 4) C 8 s( 61.63%)p 0.20( 12.60%)d 0.42( 25.77%) -0.0000 0.0082 0.7849 0.0117 0.0213 -0.1570 -0.0082 0.3068 -0.0031 -0.0816 0.1632 0.3674 -0.2293 0.1753 0.1130 143. (0.00052) RY*( 5) C 8 s( 0.26%)p17.29( 4.42%)d99.99( 95.33%) 0.0000 0.0035 0.0501 0.0058 -0.0063 -0.1366 0.0136 0.0767 -0.0083 0.1390 0.0584 -0.7283 -0.2785 0.4571 0.3646 144. (0.00037) RY*( 6) C 8 s( 13.80%)p 0.29( 4.07%)d 5.95( 82.12%) -0.0000 -0.0087 0.3683 0.0485 0.0025 -0.0167 -0.0004 -0.1825 -0.0027 0.0845 0.2983 -0.2518 0.7924 -0.1245 0.1593 145. (0.00028) RY*( 7) C 8 s( 15.57%)p 0.43( 6.71%)d 4.99( 77.72%) 0.0000 0.0084 0.3945 -0.0002 -0.0109 0.1601 -0.0164 0.1688 0.0134 -0.1114 -0.5242 -0.4512 -0.0812 -0.4404 -0.3136 146. (0.00008) RY*( 8) C 8 s( 0.52%)p 6.45( 3.37%)d99.99( 96.11%) 147. (0.00003) RY*( 9) C 8 s( 14.02%)p 0.14( 1.93%)d 6.00( 84.05%) 148. (0.00001) RY*(10) C 8 s( 85.97%)p 0.00( 0.42%)d 0.16( 13.61%) 149. (0.00558) RY*( 1) C 9 s( 0.39%)p99.99( 94.77%)d12.40( 4.84%) -0.0000 0.0054 0.0622 -0.0021 -0.0199 0.0014 0.0109 0.5480 0.0007 0.8043 0.0799 0.1179 0.0368 -0.1113 0.1198 150. (0.00515) RY*( 2) C 9 s( 2.51%)p36.94( 92.58%)d 1.96( 4.91%) -0.0000 -0.0004 0.1582 0.0066 -0.0006 -0.9481 0.0075 0.1215 0.0146 -0.1090 0.0850 0.1728 -0.0784 0.0686 -0.0342 151. (0.00221) RY*( 3) C 9 s( 1.99%)p43.95( 87.39%)d 5.34( 10.62%) -0.0000 -0.0031 0.1409 -0.0038 -0.0026 -0.1325 -0.0099 -0.7683 0.0013 0.5158 0.1580 -0.1240 -0.0437 0.1798 0.1778 152. (0.00065) RY*( 4) C 9 s( 0.08%)p 2.21( 0.17%)d99.99( 99.75%) 0.0000 0.0002 0.0267 0.0085 -0.0019 0.0000 -0.0096 0.0298 0.0054 -0.0269 -0.5799 0.0590 -0.5793 0.0321 0.5667 153. (0.00057) RY*( 5) C 9 s( 93.55%)p 0.04( 3.35%)d 0.03( 3.09%) 0.0000 0.0016 0.9668 0.0284 0.0069 0.1625 -0.0049 0.0269 -0.0075 -0.0792 -0.1036 0.0117 0.0382 -0.0730 -0.1152 154. (0.00018) RY*( 6) C 9 s( 2.52%)p 1.49( 3.76%)d37.22( 93.72%) 0.0000 0.0010 0.0433 0.1527 0.0163 -0.1098 0.0019 0.0126 0.0156 -0.1577 0.1790 -0.3500 0.3682 -0.5208 0.6131 155. (0.00014) RY*( 7) C 9 s( 2.68%)p 4.20( 11.25%)d32.11( 86.07%) 0.0000 -0.0007 -0.1117 0.1197 0.0052 -0.1013 0.0105 -0.2828 -0.0045 0.1487 -0.4930 0.3496 0.1887 -0.6141 -0.2875 156. (0.00007) RY*( 8) C 9 s( 30.32%)p 0.12( 3.63%)d 2.18( 66.06%) 157. (0.00005) RY*( 9) C 9 s( 39.78%)p 0.08( 3.10%)d 1.44( 57.11%) 158. (0.00001) RY*(10) C 9 s( 26.21%)p 0.00( 0.11%)d 2.81( 73.68%) 159. (0.00462) RY*( 1) C 10 s( 0.07%)p99.99( 92.35%)d99.99( 7.58%) 0.0000 -0.0109 0.0221 0.0072 -0.0002 0.2331 0.0128 0.3778 0.0253 0.8518 -0.0860 -0.0689 -0.1081 0.1090 -0.2003 160. (0.00241) RY*( 2) C 10 s( 0.08%)p99.99( 97.41%)d30.51( 2.51%) -0.0000 -0.0121 0.0233 0.0116 -0.0277 0.9165 0.0060 -0.3545 0.0005 -0.0870 0.0568 0.1391 -0.0468 0.0182 -0.0050 161. (0.00060) RY*( 3) C 10 s( 0.01%)p 1.00( 2.35%)d41.47( 97.64%) -0.0000 -0.0001 0.0086 0.0034 0.0032 -0.0517 0.0078 -0.1250 -0.0040 0.0718 -0.7310 0.4194 -0.0257 -0.5086 -0.0825 162. (0.00048) RY*( 4) C 10 s( 0.13%)p99.99( 90.88%)d69.85( 8.99%) -0.0000 0.0002 0.0318 0.0165 0.0015 -0.2733 -0.0039 -0.8107 0.0024 0.4205 0.1772 -0.0409 0.1484 0.0211 -0.1854 163. (0.00029) RY*( 5) C 10 s( 96.81%)p 0.00( 0.38%)d 0.03( 2.81%) -0.0000 0.0033 0.9762 0.1230 0.0057 -0.0348 -0.0104 0.0463 -0.0163 -0.0066 0.0873 0.1322 -0.0211 -0.0146 0.0483 164. (0.00009) RY*( 6) C 10 s( 3.87%)p 0.55( 2.14%)d24.26( 93.98%) 165. (0.00005) RY*( 7) C 10 s( 66.26%)p 0.01( 0.80%)d 0.50( 32.93%) 166. (0.00003) RY*( 8) C 10 s( 0.76%)p 7.19( 5.47%)d99.99( 93.77%) 167. (0.00001) RY*( 9) C 10 s( 26.05%)p 0.03( 0.87%)d 2.80( 73.07%) 168. (0.00002) RY*(10) C 10 s( 5.99%)p 1.25( 7.47%)d14.44( 86.54%) 169. (0.00491) RY*( 1) C 11 s( 0.32%)p99.99( 92.43%)d22.61( 7.25%) -0.0000 -0.0133 0.0530 0.0148 0.0298 0.8727 -0.0031 -0.0614 0.0114 0.3974 -0.0092 -0.1671 0.0938 -0.1496 0.1153 170. (0.00295) RY*( 2) C 11 s( 0.28%)p99.99( 98.31%)d 5.07( 1.41%) 0.0000 -0.0005 0.0526 0.0043 -0.0125 0.3275 0.0189 -0.4722 0.0332 -0.8070 -0.0554 -0.0804 -0.0096 0.0158 -0.0651 171. (0.00065) RY*( 3) C 11 s( 0.14%)p29.29( 4.14%)d99.99( 95.72%) -0.0000 0.0000 0.0364 0.0095 -0.0026 0.0475 -0.0074 0.1826 0.0028 -0.0757 -0.1888 0.3429 0.4817 -0.4954 -0.5714 172. (0.00041) RY*( 4) C 11 s( 0.15%)p99.99( 84.86%)d99.99( 14.99%) -0.0000 -0.0000 0.0384 0.0035 0.0014 0.2298 0.0067 0.8081 -0.0040 -0.3777 -0.2277 0.0255 -0.2320 0.0194 0.2079 173. (0.00027) RY*( 5) C 11 s( 97.27%)p 0.00( 0.47%)d 0.02( 2.26%) 0.0000 0.0025 0.9816 0.0954 -0.0180 -0.0405 0.0005 -0.0141 -0.0085 0.0494 0.0474 0.0898 -0.0697 0.0775 -0.0380 174. (0.00010) RY*( 6) C 11 s( 0.15%)p 9.70( 1.47%)d99.99( 98.38%) -0.0000 0.0008 0.0192 0.0339 0.0079 -0.0401 -0.0125 0.0492 -0.0217 0.0998 -0.4372 -0.6339 -0.1520 0.2289 -0.5616 175. (0.00005) RY*( 7) C 11 s( 54.64%)p 0.01( 0.32%)d 0.82( 45.05%) 176. (0.00001) RY*( 8) C 11 s( 9.13%)p 0.78( 7.15%)d 9.17( 83.72%) 177. (0.00001) RY*( 9) C 11 s( 32.91%)p 0.04( 1.43%)d 2.00( 65.66%) 178. (0.00000) RY*(10) C 11 s( 5.05%)p 1.90( 9.57%)d16.92( 85.38%) 179. (0.00470) RY*( 1) C 12 s( 0.42%)p99.99( 91.81%)d18.33( 7.76%) -0.0000 -0.0128 0.0617 0.0162 0.0225 0.6914 -0.0142 -0.4374 -0.0160 -0.4977 0.1346 0.2310 -0.0490 -0.0107 0.0602 180. (0.00268) RY*( 2) C 12 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) -0.0000 0.0000 0.0011 0.0001 0.0262 -0.6409 0.0075 -0.1758 0.0301 -0.7364 0.0224 -0.0261 0.0546 -0.0657 0.0773 181. (0.00061) RY*( 3) C 12 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) -0.0000 -0.0000 -0.0007 0.0013 -0.0016 0.0559 -0.0064 0.2081 0.0033 -0.1055 -0.6286 0.1216 -0.5349 -0.0442 0.4942 182. (0.00048) RY*( 4) C 12 s( 0.01%)p99.99( 84.56%)d99.99( 15.42%) 0.0000 -0.0000 0.0107 0.0052 0.0022 0.2274 0.0086 0.8020 -0.0040 -0.3881 -0.0061 0.1077 0.2246 -0.1686 -0.2524 183. (0.00022) RY*( 5) C 12 s( 96.57%)p 0.00( 0.06%)d 0.03( 3.36%) 0.0000 0.0027 0.9766 0.1092 -0.0146 -0.0105 0.0088 -0.0009 0.0102 0.0116 -0.0645 -0.1641 -0.0057 -0.0229 -0.0447 184. (0.00010) RY*( 6) C 12 s( 0.00%)p 1.00( 1.49%)d66.17( 98.51%) -0.0000 -0.0000 0.0038 0.0018 0.0171 -0.0786 0.0047 -0.0233 0.0198 -0.0863 -0.1591 0.2049 -0.4244 0.5459 -0.6631 185. (0.00005) RY*( 7) C 12 s( 54.66%)p 0.00( 0.15%)d 0.83( 45.19%) 186. (0.00001) RY*( 8) C 12 s( 7.22%)p 0.91( 6.57%)d11.95( 86.21%) 187. (0.00000) RY*( 9) C 12 s( 20.60%)p 0.23( 4.74%)d 3.62( 74.66%) 188. (0.00001) RY*(10) C 12 s( 20.55%)p 0.31( 6.42%)d 3.55( 73.02%) 189. (0.00483) RY*( 1) C 13 s( 0.28%)p99.99( 92.36%)d26.64( 7.37%) -0.0000 -0.0132 0.0487 0.0147 -0.0054 -0.2138 -0.0126 -0.3638 -0.0290 -0.8628 -0.0869 -0.0756 -0.1056 0.1048 -0.1956 190. (0.00292) RY*( 2) C 13 s( 0.23%)p99.99( 98.35%)d 6.04( 1.41%) 0.0000 -0.0006 0.0482 0.0043 -0.0380 0.9386 0.0125 -0.3017 0.0034 -0.0991 -0.0389 -0.1018 0.0294 -0.0371 0.0053 191. (0.00064) RY*( 3) C 13 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) -0.0000 -0.0000 0.0015 0.0006 0.0025 -0.0068 0.0088 -0.0136 -0.0042 0.0063 -0.7604 0.4177 -0.0716 -0.4900 -0.0419 192. (0.00040) RY*( 4) C 13 s( 0.21%)p99.99( 88.63%)d53.47( 11.16%) -0.0000 0.0001 0.0453 0.0059 0.0022 0.2190 0.0060 0.8231 -0.0020 -0.4011 0.0723 0.0547 0.2123 -0.1088 -0.2155 193. (0.00026) RY*( 5) C 13 s( 97.43%)p 0.00( 0.43%)d 0.02( 2.14%) 0.0000 0.0024 0.9819 0.1008 0.0052 -0.0500 0.0068 -0.0190 0.0177 0.0322 0.0580 0.0446 0.0225 -0.0600 0.1093 194. (0.00010) RY*( 6) C 13 s( 0.08%)p17.23( 1.46%)d99.99( 98.46%) -0.0000 0.0009 0.0058 0.0285 0.0250 -0.1122 -0.0080 0.0333 -0.0023 0.0141 -0.2804 -0.8388 0.2792 -0.3304 0.1235 195. (0.00005) RY*( 7) C 13 s( 55.19%)p 0.01( 0.31%)d 0.81( 44.50%) 196. (0.00001) RY*( 8) C 13 s( 15.11%)p 0.33( 5.06%)d 5.28( 79.83%) 197. (0.00001) RY*( 9) C 13 s( 30.43%)p 0.15( 4.67%)d 2.13( 64.89%) 198. (0.00001) RY*(10) C 13 s( 1.07%)p 8.23( 8.83%)d83.99( 90.10%) 199. (0.00494) RY*( 1) C 14 s( 0.10%)p99.99( 92.65%)d72.63( 7.25%) -0.0000 -0.0110 0.0291 0.0056 -0.0271 -0.8936 0.0036 0.0981 -0.0080 -0.3428 -0.0131 -0.1674 0.0945 -0.1490 0.1148 200. (0.00240) RY*( 2) C 14 s( 0.07%)p99.99( 97.07%)d42.54( 2.87%) -0.0000 -0.0122 0.0181 0.0140 -0.0085 0.2549 0.0125 -0.4923 0.0241 -0.8139 0.0868 0.1140 0.0058 -0.0487 0.0756 201. (0.00064) RY*( 3) C 14 s( 0.11%)p99.99( 15.90%)d99.99( 83.99%) 0.0000 0.0002 0.0296 0.0148 0.0021 -0.0990 0.0064 -0.3453 -0.0040 0.1730 0.0672 -0.2767 -0.4972 0.4139 0.5833 202. (0.00047) RY*( 4) C 14 s( 0.98%)p77.01( 75.75%)d23.66( 23.27%) 0.0000 0.0005 0.0934 0.0332 0.0001 -0.2225 -0.0055 -0.7465 0.0004 0.3881 -0.2560 0.2026 0.1190 -0.2894 -0.1679 203. (0.00027) RY*( 5) C 14 s( 96.76%)p 0.01( 0.96%)d 0.02( 2.28%) 0.0000 0.0033 0.9760 0.1220 0.0186 0.0162 -0.0061 0.0947 0.0002 -0.0059 0.1075 0.0972 -0.0320 0.0273 -0.0050 204. (0.00009) RY*( 6) C 14 s( 3.37%)p 0.74( 2.49%)d27.97( 94.14%) 205. (0.00005) RY*( 7) C 14 s( 59.84%)p 0.02( 1.16%)d 0.65( 39.01%) 206. (0.00002) RY*( 8) C 14 s( 1.88%)p 2.98( 5.60%)d49.35( 92.53%) 207. (0.00001) RY*( 9) C 14 s( 30.65%)p 0.06( 1.88%)d 2.20( 67.47%) 208. (0.00001) RY*(10) C 14 s( 6.30%)p 1.06( 6.67%)d13.82( 87.03%) 209. (0.00109) RY*( 1) H 15 s(100.00%) -0.0019 1.0000 210. (0.00087) RY*( 1) H 16 s(100.00%) -0.0014 1.0000 211. (0.00084) RY*( 1) H 17 s(100.00%) -0.0013 1.0000 212. (0.00087) RY*( 1) H 18 s(100.00%) -0.0014 1.0000 213. (0.00110) RY*( 1) H 19 s(100.00%) -0.0021 1.0000 214. (0.00161) RY*( 1) H 20 s(100.00%) -0.0034 1.0000 215. (0.00102) RY*( 1) H 21 s(100.00%) -0.0020 1.0000 216. (0.00081) RY*( 1) H 22 s(100.00%) -0.0013 1.0000 217. (0.00081) RY*( 1) H 23 s(100.00%) -0.0013 1.0000 218. (0.00102) RY*( 1) H 24 s(100.00%) -0.0020 1.0000 219. (0.00161) RY*( 1) H 25 s(100.00%) -0.0034 1.0000 220. (0.00558) RY*( 1) C 26 s( 0.39%)p99.99( 94.77%)d12.40( 4.84%) -0.0000 0.0054 0.0622 -0.0021 0.0199 -0.0014 -0.0109 -0.5480 0.0007 0.8043 0.0799 -0.1179 -0.0368 -0.1113 0.1198 221. (0.00515) RY*( 2) C 26 s( 2.51%)p36.94( 92.58%)d 1.96( 4.91%) -0.0000 -0.0004 0.1582 0.0066 0.0006 0.9481 -0.0075 -0.1215 0.0146 -0.1090 0.0850 -0.1728 0.0784 0.0686 -0.0342 222. (0.00221) RY*( 3) C 26 s( 1.99%)p43.95( 87.39%)d 5.34( 10.62%) 0.0000 -0.0031 0.1409 -0.0038 0.0026 0.1325 0.0099 0.7683 0.0013 0.5158 0.1580 0.1240 0.0437 0.1798 0.1778 223. (0.00065) RY*( 4) C 26 s( 0.08%)p 2.21( 0.17%)d99.99( 99.75%) -0.0000 0.0002 0.0267 0.0085 0.0019 -0.0000 0.0096 -0.0298 0.0054 -0.0269 -0.5799 -0.0590 0.5793 0.0321 0.5667 224. (0.00057) RY*( 5) C 26 s( 93.55%)p 0.04( 3.35%)d 0.03( 3.09%) 0.0000 0.0016 0.9668 0.0284 -0.0069 -0.1625 0.0049 -0.0269 -0.0075 -0.0792 -0.1036 -0.0117 -0.0382 -0.0730 -0.1152 225. (0.00018) RY*( 6) C 26 s( 2.52%)p 1.49( 3.76%)d37.22( 93.72%) -0.0000 0.0010 0.0433 0.1527 -0.0163 0.1098 -0.0019 -0.0126 0.0156 -0.1577 0.1790 0.3500 -0.3682 -0.5208 0.6131 226. (0.00014) RY*( 7) C 26 s( 2.68%)p 4.20( 11.25%)d32.11( 86.07%) -0.0000 -0.0007 -0.1117 0.1197 -0.0052 0.1013 -0.0105 0.2828 -0.0045 0.1487 -0.4930 -0.3496 -0.1887 -0.6141 -0.2875 227. (0.00007) RY*( 8) C 26 s( 30.32%)p 0.12( 3.63%)d 2.18( 66.06%) 228. (0.00005) RY*( 9) C 26 s( 39.78%)p 0.08( 3.10%)d 1.44( 57.11%) 229. (0.00001) RY*(10) C 26 s( 26.21%)p 0.00( 0.11%)d 2.81( 73.68%) 230. (0.00462) RY*( 1) C 27 s( 0.07%)p99.99( 92.35%)d99.99( 7.58%) -0.0000 -0.0109 0.0221 0.0072 0.0002 -0.2331 -0.0128 -0.3778 0.0253 0.8518 -0.0860 0.0689 0.1081 0.1090 -0.2003 231. (0.00241) RY*( 2) C 27 s( 0.08%)p99.99( 97.41%)d30.51( 2.51%) -0.0000 -0.0121 0.0233 0.0116 0.0277 -0.9165 -0.0060 0.3545 0.0005 -0.0870 0.0568 -0.1391 0.0468 0.0182 -0.0050 232. (0.00060) RY*( 3) C 27 s( 0.01%)p 1.00( 2.35%)d41.47( 97.64%) 0.0000 -0.0001 0.0086 0.0034 -0.0032 0.0517 -0.0078 0.1250 -0.0040 0.0718 -0.7310 -0.4194 0.0257 -0.5086 -0.0825 233. (0.00048) RY*( 4) C 27 s( 0.13%)p99.99( 90.88%)d69.85( 8.99%) 0.0000 0.0002 0.0318 0.0165 -0.0015 0.2733 0.0039 0.8107 0.0024 0.4205 0.1772 0.0409 -0.1484 0.0211 -0.1854 234. (0.00029) RY*( 5) C 27 s( 96.81%)p 0.00( 0.38%)d 0.03( 2.81%) 0.0000 0.0033 0.9762 0.1230 -0.0057 0.0348 0.0104 -0.0463 -0.0163 -0.0066 0.0873 -0.1322 0.0211 -0.0146 0.0483 235. (0.00009) RY*( 6) C 27 s( 3.87%)p 0.55( 2.14%)d24.26( 93.98%) 236. (0.00005) RY*( 7) C 27 s( 66.26%)p 0.01( 0.80%)d 0.50( 32.93%) 237. (0.00003) RY*( 8) C 27 s( 0.76%)p 7.19( 5.47%)d99.99( 93.77%) 238. (0.00001) RY*( 9) C 27 s( 26.05%)p 0.03( 0.87%)d 2.80( 73.07%) 239. (0.00002) RY*(10) C 27 s( 5.99%)p 1.25( 7.47%)d14.44( 86.54%) 240. (0.00491) RY*( 1) C 28 s( 0.32%)p99.99( 92.43%)d22.61( 7.25%) -0.0000 -0.0133 0.0530 0.0148 -0.0298 -0.8727 0.0031 0.0614 0.0114 0.3974 -0.0092 0.1671 -0.0938 -0.1496 0.1153 241. (0.00295) RY*( 2) C 28 s( 0.28%)p99.99( 98.31%)d 5.07( 1.41%) 0.0000 -0.0005 0.0526 0.0043 0.0125 -0.3275 -0.0189 0.4722 0.0332 -0.8070 -0.0554 0.0804 0.0096 0.0158 -0.0651 242. (0.00065) RY*( 3) C 28 s( 0.14%)p29.29( 4.14%)d99.99( 95.72%) -0.0000 0.0000 0.0364 0.0095 0.0026 -0.0475 0.0074 -0.1826 0.0028 -0.0757 -0.1888 -0.3429 -0.4817 -0.4954 -0.5714 243. (0.00041) RY*( 4) C 28 s( 0.15%)p99.99( 84.86%)d99.99( 14.99%) -0.0000 -0.0000 0.0384 0.0035 -0.0014 -0.2298 -0.0067 -0.8081 -0.0040 -0.3777 -0.2277 -0.0255 0.2320 0.0194 0.2079 244. (0.00027) RY*( 5) C 28 s( 97.27%)p 0.00( 0.47%)d 0.02( 2.26%) 0.0000 0.0025 0.9816 0.0954 0.0180 0.0405 -0.0005 0.0141 -0.0085 0.0494 0.0474 -0.0898 0.0697 0.0775 -0.0380 245. (0.00010) RY*( 6) C 28 s( 0.15%)p 9.70( 1.47%)d99.99( 98.38%) -0.0000 0.0008 0.0192 0.0339 -0.0079 0.0401 0.0125 -0.0492 -0.0217 0.0998 -0.4372 0.6339 0.1520 0.2289 -0.5616 246. (0.00005) RY*( 7) C 28 s( 54.64%)p 0.01( 0.32%)d 0.82( 45.05%) 247. (0.00001) RY*( 8) C 28 s( 9.13%)p 0.78( 7.15%)d 9.17( 83.72%) 248. (0.00001) RY*( 9) C 28 s( 32.91%)p 0.04( 1.43%)d 2.00( 65.66%) 249. (0.00000) RY*(10) C 28 s( 5.05%)p 1.90( 9.57%)d16.92( 85.38%) 250. (0.00470) RY*( 1) C 29 s( 0.42%)p99.99( 91.81%)d18.33( 7.76%) 0.0000 -0.0128 0.0617 0.0162 -0.0225 -0.6914 0.0142 0.4374 -0.0160 -0.4977 0.1346 -0.2310 0.0490 -0.0107 0.0602 251. (0.00268) RY*( 2) C 29 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) -0.0000 0.0000 0.0011 0.0001 -0.0262 0.6409 -0.0075 0.1758 0.0301 -0.7364 0.0224 0.0261 -0.0546 -0.0657 0.0773 252. (0.00061) RY*( 3) C 29 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) -0.0000 -0.0000 -0.0007 0.0013 0.0016 -0.0559 0.0064 -0.2081 0.0033 -0.1055 -0.6286 -0.1216 0.5349 -0.0442 0.4942 253. (0.00048) RY*( 4) C 29 s( 0.01%)p99.99( 84.56%)d99.99( 15.42%) -0.0000 -0.0000 0.0107 0.0052 -0.0022 -0.2274 -0.0086 -0.8020 -0.0040 -0.3881 -0.0061 -0.1077 -0.2246 -0.1686 -0.2524 254. (0.00022) RY*( 5) C 29 s( 96.57%)p 0.00( 0.06%)d 0.03( 3.36%) -0.0000 0.0027 0.9766 0.1092 0.0146 0.0105 -0.0088 0.0009 0.0102 0.0116 -0.0645 0.1641 0.0057 -0.0229 -0.0447 255. (0.00010) RY*( 6) C 29 s( 0.00%)p 1.00( 1.49%)d66.17( 98.51%) -0.0000 -0.0000 0.0038 0.0018 -0.0171 0.0786 -0.0047 0.0233 0.0198 -0.0863 -0.1591 -0.2049 0.4244 0.5459 -0.6631 256. (0.00005) RY*( 7) C 29 s( 54.66%)p 0.00( 0.15%)d 0.83( 45.19%) 257. (0.00001) RY*( 8) C 29 s( 7.22%)p 0.91( 6.57%)d11.95( 86.21%) 258. (0.00000) RY*( 9) C 29 s( 20.60%)p 0.23( 4.74%)d 3.62( 74.66%) 259. (0.00001) RY*(10) C 29 s( 20.55%)p 0.31( 6.42%)d 3.55( 73.02%) 260. (0.00483) RY*( 1) C 30 s( 0.28%)p99.99( 92.36%)d26.64( 7.37%) 0.0000 -0.0132 0.0487 0.0147 0.0054 0.2138 0.0126 0.3638 -0.0290 -0.8628 -0.0869 0.0756 0.1056 0.1048 -0.1956 261. (0.00292) RY*( 2) C 30 s( 0.23%)p99.99( 98.35%)d 6.04( 1.41%) 0.0000 -0.0006 0.0482 0.0043 0.0380 -0.9386 -0.0125 0.3017 0.0034 -0.0991 -0.0389 0.1018 -0.0294 -0.0371 0.0053 262. (0.00064) RY*( 3) C 30 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) -0.0000 -0.0000 0.0015 0.0006 -0.0025 0.0068 -0.0088 0.0136 -0.0042 0.0063 -0.7604 -0.4177 0.0716 -0.4900 -0.0419 263. (0.00040) RY*( 4) C 30 s( 0.21%)p99.99( 88.63%)d53.47( 11.16%) -0.0000 0.0001 0.0453 0.0059 -0.0022 -0.2190 -0.0060 -0.8231 -0.0020 -0.4011 0.0723 -0.0547 -0.2123 -0.1088 -0.2155 264. (0.00026) RY*( 5) C 30 s( 97.43%)p 0.00( 0.43%)d 0.02( 2.14%) -0.0000 0.0024 0.9819 0.1008 -0.0052 0.0500 -0.0068 0.0190 0.0177 0.0322 0.0580 -0.0446 -0.0225 -0.0600 0.1093 265. (0.00010) RY*( 6) C 30 s( 0.08%)p17.23( 1.46%)d99.99( 98.46%) -0.0000 0.0009 0.0058 0.0285 -0.0250 0.1122 0.0080 -0.0333 -0.0023 0.0141 -0.2804 0.8388 -0.2792 -0.3304 0.1235 266. (0.00005) RY*( 7) C 30 s( 55.19%)p 0.01( 0.31%)d 0.81( 44.50%) 267. (0.00001) RY*( 8) C 30 s( 15.11%)p 0.33( 5.06%)d 5.28( 79.83%) 268. (0.00001) RY*( 9) C 30 s( 30.43%)p 0.15( 4.67%)d 2.13( 64.89%) 269. (0.00001) RY*(10) C 30 s( 1.07%)p 8.23( 8.83%)d83.99( 90.10%) 270. (0.00494) RY*( 1) C 31 s( 0.10%)p99.99( 92.65%)d72.63( 7.25%) 0.0000 -0.0110 0.0291 0.0056 0.0271 0.8936 -0.0036 -0.0981 -0.0080 -0.3428 -0.0131 0.1674 -0.0945 -0.1490 0.1148 271. (0.00240) RY*( 2) C 31 s( 0.07%)p99.99( 97.07%)d42.54( 2.87%) -0.0000 -0.0122 0.0181 0.0140 0.0085 -0.2549 -0.0125 0.4923 0.0241 -0.8139 0.0868 -0.1140 -0.0058 -0.0487 0.0756 272. (0.00064) RY*( 3) C 31 s( 0.11%)p99.99( 15.90%)d99.99( 83.99%) 0.0000 0.0002 0.0296 0.0148 -0.0021 0.0990 -0.0064 0.3453 -0.0040 0.1730 0.0672 0.2767 0.4972 0.4139 0.5833 273. (0.00047) RY*( 4) C 31 s( 0.98%)p77.01( 75.75%)d23.66( 23.27%) -0.0000 0.0005 0.0934 0.0332 -0.0001 0.2225 0.0055 0.7465 0.0004 0.3881 -0.2560 -0.2026 -0.1190 -0.2894 -0.1679 274. (0.00027) RY*( 5) C 31 s( 96.76%)p 0.01( 0.96%)d 0.02( 2.28%) -0.0000 0.0033 0.9760 0.1220 -0.0186 -0.0162 0.0061 -0.0947 0.0002 -0.0059 0.1075 -0.0972 0.0320 0.0273 -0.0050 275. (0.00009) RY*( 6) C 31 s( 3.37%)p 0.74( 2.49%)d27.97( 94.14%) 276. (0.00005) RY*( 7) C 31 s( 59.84%)p 0.02( 1.16%)d 0.65( 39.01%) 277. (0.00002) RY*( 8) C 31 s( 1.88%)p 2.98( 5.60%)d49.35( 92.53%) 278. (0.00001) RY*( 9) C 31 s( 30.65%)p 0.06( 1.88%)d 2.20( 67.47%) 279. (0.00001) RY*(10) C 31 s( 6.30%)p 1.06( 6.67%)d13.82( 87.03%) 280. (0.00109) RY*( 1) H 32 s(100.00%) -0.0019 1.0000 281. (0.00087) RY*( 1) H 33 s(100.00%) -0.0014 1.0000 282. (0.00084) RY*( 1) H 34 s(100.00%) -0.0013 1.0000 283. (0.00087) RY*( 1) H 35 s(100.00%) -0.0014 1.0000 284. (0.00110) RY*( 1) H 36 s(100.00%) -0.0021 1.0000 285. (0.02350) BD*( 1) C 1 - C 2 ( 50.27%) 0.7090* C 1 s( 25.13%)p 2.98( 74.81%)d 0.00( 0.05%) 0.0001 0.5013 -0.0023 0.0001 -0.0450 0.0183 0.1025 0.0266 0.8571 0.0002 0.0000 -0.0028 0.0010 0.0001 0.0232 ( 49.73%) -0.7052* C 2 s( 30.60%)p 2.27( 69.35%)d 0.00( 0.04%) -0.0002 0.5532 0.0069 -0.0026 0.0073 0.0090 0.2755 0.0246 -0.7848 0.0314 -0.0000 -0.0003 -0.0024 -0.0006 0.0202 286. (0.03621) BD*( 1) C 1 - C 8 ( 50.00%) 0.7071* C 1 s( 21.21%)p 3.71( 78.74%)d 0.00( 0.05%) 0.0002 0.4605 0.0070 0.0002 -0.0431 0.0080 -0.8700 0.0075 -0.1677 -0.0203 0.0022 -0.0001 -0.0000 -0.0193 -0.0108 ( 50.00%) -0.7071* C 8 s( 21.21%)p 3.71( 78.74%)d 0.00( 0.05%) 0.0002 0.4605 0.0070 0.0002 0.0431 -0.0080 0.8700 -0.0075 -0.1677 -0.0203 0.0022 0.0001 0.0000 -0.0193 -0.0108 287. (0.01859) BD*( 1) C 1 - H 25 ( 36.88%) 0.6072* C 1 s( 24.06%)p 3.15( 75.88%)d 0.00( 0.06%) 0.0003 -0.4905 -0.0074 0.0006 -0.7783 0.0075 -0.2745 -0.0049 0.2786 -0.0050 -0.0117 0.0114 0.0053 -0.0159 0.0084 ( 63.12%) -0.7945* H 25 s(100.00%) -1.0000 -0.0034 288. (0.03067) BD*( 1) C 1 - C 26 ( 50.06%) 0.7075* C 1 s( 29.51%)p 2.39( 70.44%)d 0.00( 0.05%) 0.0002 0.5431 -0.0151 0.0009 -0.6239 0.0064 0.3953 0.0148 -0.3982 -0.0114 -0.0127 0.0116 -0.0100 0.0069 -0.0039 ( 49.94%) -0.7067* C 26 s( 31.75%)p 2.15( 68.21%)d 0.00( 0.03%) 0.0000 0.5635 0.0055 -0.0016 0.5935 -0.0071 -0.3881 0.0133 0.4230 -0.0122 -0.0115 0.0102 -0.0088 0.0055 -0.0018 289. (0.02970) BD*( 1) C 2 - C 3 ( 48.93%) 0.6995* C 2 s( 38.45%)p 1.60( 61.51%)d 0.00( 0.03%) 0.0001 -0.6199 0.0153 -0.0016 0.0286 -0.0012 -0.4914 -0.0294 -0.6098 0.0107 0.0005 0.0009 -0.0142 0.0035 -0.0100 ( 51.07%) -0.7147* C 3 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) 0.0001 -0.5911 0.0082 -0.0021 -0.0171 0.0003 0.3787 -0.0199 0.7109 0.0239 0.0005 0.0006 -0.0155 0.0061 -0.0122 290. (0.33839) BD*( 2) C 2 - C 3 ( 49.97%) 0.7069* C 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0011 0.0072 0.0001 -0.9990 0.0025 -0.0338 -0.0021 -0.0203 0.0029 0.0034 -0.0165 -0.0008 0.0002 -0.0001 ( 50.03%) -0.7073* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0020 0.0026 0.0009 -0.9990 0.0066 -0.0370 0.0014 -0.0061 0.0016 0.0192 0.0092 0.0004 -0.0015 0.0004 291. (0.02130) BD*( 1) C 2 - C 7 ( 50.00%) 0.7071* C 2 s( 30.84%)p 2.24( 69.12%)d 0.00( 0.05%) -0.0001 0.5552 0.0070 0.0011 0.0265 -0.0018 -0.8245 -0.0109 0.1022 0.0137 -0.0011 -0.0004 -0.0014 -0.0195 -0.0090 ( 50.00%) -0.7071* C 7 s( 30.84%)p 2.24( 69.12%)d 0.00( 0.05%) -0.0001 0.5552 0.0070 0.0011 -0.0265 0.0018 0.8245 0.0109 0.1022 0.0137 -0.0011 0.0004 0.0014 -0.0195 -0.0090 292. (0.01420) BD*( 1) C 3 - C 4 ( 49.70%) 0.7050* C 3 s( 34.77%)p 1.88( 65.19%)d 0.00( 0.04%) 0.0002 -0.5896 0.0085 0.0008 -0.0093 0.0009 0.3976 -0.0213 -0.7017 -0.0302 0.0004 -0.0005 0.0160 0.0068 -0.0091 ( 50.30%) -0.7092* C 4 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) -0.0000 -0.5937 0.0064 -0.0013 0.0213 0.0015 -0.4346 -0.0358 0.6756 -0.0048 0.0005 -0.0007 0.0141 0.0054 -0.0133 293. (0.01439) BD*( 1) C 3 - H 24 ( 37.78%) 0.6146* C 3 s( 30.24%)p 2.30( 69.71%)d 0.00( 0.05%) 0.0003 -0.5498 -0.0120 0.0011 0.0320 -0.0005 -0.8341 0.0132 -0.0115 -0.0018 0.0017 0.0000 -0.0003 0.0194 0.0109 ( 62.22%) -0.7888* H 24 s(100.00%) -1.0000 -0.0020 294. (0.01497) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.45%)p 1.82( 64.51%)d 0.00( 0.04%) -0.0000 0.5954 -0.0082 0.0006 0.0365 0.0008 -0.8015 -0.0178 0.0057 0.0316 -0.0017 -0.0001 0.0021 -0.0179 -0.0085 ( 50.00%) -0.7071* C 5 s( 35.45%)p 1.82( 64.51%)d 0.00( 0.04%) -0.0000 0.5954 -0.0082 0.0006 -0.0365 -0.0008 0.8015 0.0178 0.0057 0.0316 -0.0017 0.0001 -0.0021 -0.0179 -0.0085 295. (0.33813) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0009 -0.0000 0.0000 0.9987 -0.0128 0.0461 -0.0004 -0.0010 0.0001 -0.0165 -0.0093 -0.0005 0.0016 -0.0001 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0009 0.0000 -0.0000 0.9987 -0.0128 0.0461 -0.0004 0.0010 -0.0001 0.0165 -0.0093 -0.0005 -0.0016 0.0001 296. (0.01138) BD*( 1) C 4 - H 23 ( 38.11%) 0.6174* C 4 s( 29.25%)p 2.42( 70.70%)d 0.00( 0.05%) 0.0003 -0.5407 -0.0117 0.0016 0.0185 -0.0002 -0.4056 0.0061 -0.7362 0.0125 0.0005 0.0008 -0.0167 0.0055 -0.0154 ( 61.89%) -0.7867* H 23 s(100.00%) -1.0000 -0.0013 297. (0.01420) BD*( 1) C 5 - C 6 ( 50.30%) 0.7092* C 5 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) 0.0000 0.5937 -0.0064 0.0013 0.0213 0.0015 -0.4346 -0.0358 -0.6756 0.0048 -0.0005 -0.0007 0.0141 -0.0054 0.0133 ( 49.70%) -0.7050* C 6 s( 34.77%)p 1.88( 65.19%)d 0.00( 0.04%) -0.0002 0.5896 -0.0085 -0.0008 -0.0093 0.0009 0.3976 -0.0213 0.7017 0.0302 -0.0004 -0.0005 0.0160 -0.0068 0.0091 298. (0.01138) BD*( 1) C 5 - H 22 ( 38.11%) 0.6174* C 5 s( 29.25%)p 2.42( 70.70%)d 0.00( 0.05%) 0.0003 -0.5407 -0.0117 0.0016 -0.0185 0.0002 0.4056 -0.0061 -0.7362 0.0125 0.0005 -0.0008 0.0167 0.0055 -0.0154 ( 61.89%) -0.7867* H 22 s(100.00%) -1.0000 -0.0013 299. (0.02970) BD*( 1) C 6 - C 7 ( 51.07%) 0.7147* C 6 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) -0.0001 0.5911 -0.0082 0.0021 -0.0171 0.0003 0.3787 -0.0199 -0.7109 -0.0239 -0.0005 0.0006 -0.0155 -0.0061 0.0122 ( 48.93%) -0.6995* C 7 s( 38.45%)p 1.60( 61.51%)d 0.00( 0.03%) -0.0001 0.6199 -0.0153 0.0016 0.0286 -0.0012 -0.4914 -0.0294 0.6098 -0.0107 -0.0005 0.0009 -0.0142 -0.0035 0.0100 300. (0.33839) BD*( 2) C 6 - C 7 ( 50.03%) 0.7073* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0020 0.0026 0.0009 0.9990 -0.0066 0.0370 -0.0014 -0.0061 0.0016 0.0192 -0.0092 -0.0004 -0.0015 0.0004 ( 49.97%) -0.7069* C 7 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0011 0.0072 0.0001 0.9990 -0.0025 0.0338 0.0021 -0.0203 0.0029 0.0034 0.0165 0.0008 0.0002 -0.0001 301. (0.01439) BD*( 1) C 6 - H 21 ( 37.78%) 0.6146* C 6 s( 30.24%)p 2.30( 69.71%)d 0.00( 0.05%) -0.0003 0.5498 0.0120 -0.0011 0.0320 -0.0005 -0.8341 0.0132 0.0115 0.0018 -0.0017 0.0000 -0.0003 -0.0194 -0.0109 ( 62.22%) -0.7888* H 21 s(100.00%) 1.0000 0.0020 302. (0.02350) BD*( 1) C 7 - C 8 ( 49.73%) 0.7052* C 7 s( 30.60%)p 2.27( 69.35%)d 0.00( 0.04%) 0.0002 -0.5532 -0.0069 0.0026 0.0073 0.0090 0.2755 0.0246 0.7848 -0.0314 0.0000 -0.0003 -0.0024 0.0006 -0.0202 ( 50.27%) -0.7090* C 8 s( 25.13%)p 2.98( 74.81%)d 0.00( 0.05%) -0.0001 -0.5013 0.0023 -0.0001 -0.0450 0.0183 0.1025 0.0266 -0.8571 -0.0002 -0.0000 -0.0028 0.0010 -0.0001 -0.0232 303. (0.03067) BD*( 1) C 8 - C 9 ( 50.06%) 0.7075* C 8 s( 29.51%)p 2.39( 70.44%)d 0.00( 0.05%) 0.0002 0.5431 -0.0151 0.0009 0.6239 -0.0064 -0.3953 -0.0148 -0.3982 -0.0114 -0.0127 -0.0116 0.0100 0.0069 -0.0039 ( 49.94%) -0.7067* C 9 s( 31.75%)p 2.15( 68.21%)d 0.00( 0.03%) 0.0000 0.5635 0.0055 -0.0016 -0.5935 0.0071 0.3881 -0.0133 0.4230 -0.0122 -0.0115 -0.0102 0.0088 0.0055 -0.0018 304. (0.01859) BD*( 1) C 8 - H 20 ( 36.88%) 0.6072* C 8 s( 24.06%)p 3.15( 75.88%)d 0.00( 0.06%) -0.0003 0.4905 0.0074 -0.0006 -0.7783 0.0075 -0.2745 -0.0049 -0.2786 0.0050 0.0117 0.0114 0.0053 0.0159 -0.0084 ( 63.12%) -0.7945* H 20 s(100.00%) 1.0000 0.0034 305. (0.02365) BD*( 1) C 9 - C 10 ( 49.10%) 0.7007* C 9 s( 33.96%)p 1.94( 66.00%)d 0.00( 0.04%) 0.0002 -0.5827 0.0038 -0.0010 -0.7455 -0.0050 0.0524 -0.0041 -0.3183 -0.0139 0.0026 -0.0105 -0.0002 -0.0147 0.0053 ( 50.90%) -0.7134* C 10 s( 34.99%)p 1.86( 64.97%)d 0.00( 0.04%) 0.0000 -0.5915 0.0038 -0.0028 0.7484 0.0127 -0.0741 -0.0084 0.2892 -0.0126 0.0029 -0.0127 -0.0005 -0.0149 0.0044 306. (0.02173) BD*( 1) C 9 - C 14 ( 49.06%) 0.7004* C 9 s( 34.25%)p 1.92( 65.72%)d 0.00( 0.04%) 0.0001 -0.5852 0.0040 -0.0008 0.1665 0.0141 0.3067 0.0001 0.7316 0.0065 -0.0013 -0.0055 -0.0118 0.0011 -0.0138 ( 50.94%) -0.7137* C 14 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) -0.0000 -0.5937 0.0039 -0.0028 -0.1333 0.0171 -0.3172 -0.0078 -0.7268 -0.0085 -0.0019 -0.0067 -0.0126 0.0004 -0.0141 307. (0.35063) BD*( 2) C 9 - C 14 ( 50.25%) 0.7089* C 9 s( 0.01%)p99.99( 99.95%)d 3.37( 0.04%) -0.0000 -0.0100 0.0021 -0.0001 0.2520 -0.0001 0.8672 -0.0059 -0.4289 -0.0004 0.0016 -0.0060 -0.0100 0.0093 0.0114 ( 49.75%) -0.7053* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0029 0.0006 0.0003 0.2448 -0.0014 0.8721 -0.0058 -0.4231 0.0016 0.0118 -0.0017 0.0110 0.0002 -0.0105 308. (0.01458) BD*( 1) C 10 - C 11 ( 49.80%) 0.7057* C 10 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) 0.0001 -0.5955 0.0118 0.0002 -0.5909 -0.0325 0.3614 0.0013 0.4046 -0.0158 0.0107 0.0125 -0.0095 -0.0048 -0.0001 ( 50.20%) -0.7085* C 11 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) 0.0000 -0.5940 0.0081 -0.0008 0.5705 -0.0092 -0.3671 -0.0130 -0.4302 -0.0326 0.0118 0.0115 -0.0081 -0.0076 0.0028 309. (0.32630) BD*( 2) C 10 - C 11 ( 49.79%) 0.7056* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 -0.0012 -0.0003 -0.2480 0.0003 -0.8737 0.0069 0.4180 -0.0024 -0.0028 0.0064 0.0102 -0.0097 -0.0116 ( 50.21%) -0.7086* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0008 -0.0005 -0.0002 -0.2476 0.0029 -0.8736 0.0110 0.4182 -0.0048 0.0151 -0.0083 0.0011 0.0100 0.0012 310. (0.01351) BD*( 1) C 10 - H 19 ( 37.86%) 0.6153* C 10 s( 29.49%)p 2.39( 70.45%)d 0.00( 0.05%) 0.0004 -0.5429 -0.0122 0.0020 -0.1664 -0.0050 -0.3160 0.0075 -0.7594 0.0119 -0.0024 -0.0071 -0.0139 0.0015 -0.0168 ( 62.14%) -0.7883* H 19 s(100.00%) -1.0000 -0.0021 311. (0.01578) BD*( 1) C 11 - C 12 ( 49.97%) 0.7069* C 11 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 -0.5933 0.0078 -0.0006 0.1333 -0.0276 0.3117 0.0163 0.7289 0.0175 -0.0023 -0.0075 -0.0118 0.0002 -0.0139 ( 50.03%) -0.7073* C 12 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) 0.0001 -0.5928 0.0076 -0.0007 -0.1766 -0.0339 -0.3011 0.0034 -0.7246 -0.0128 -0.0011 -0.0043 -0.0131 0.0013 -0.0144 312. (0.01221) BD*( 1) C 11 - H 18 ( 38.12%) 0.6174* C 11 s( 29.46%)p 2.39( 70.49%)d 0.00( 0.05%) 0.0003 -0.5426 -0.0127 0.0011 -0.7706 0.0140 0.0624 -0.0010 -0.3270 0.0061 0.0030 -0.0143 0.0006 -0.0169 0.0059 ( 61.88%) -0.7866* H 18 s(100.00%) -1.0000 -0.0014 313. (0.01571) BD*( 1) C 12 - C 13 ( 50.05%) 0.7075* C 12 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0000 0.5927 -0.0078 0.0006 -0.7334 -0.0058 0.0505 -0.0144 -0.3263 -0.0329 -0.0038 0.0105 0.0000 0.0154 -0.0060 ( 49.95%) -0.7067* C 13 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5935 -0.0077 0.0005 0.7480 0.0252 -0.0676 -0.0169 0.2863 -0.0203 -0.0020 0.0129 0.0005 0.0144 -0.0039 314. (0.33610) BD*( 2) C 12 - C 13 ( 49.71%) 0.7050* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0006 -0.0002 -0.0000 -0.2472 0.0032 -0.8719 0.0119 0.4220 -0.0060 0.0149 -0.0085 0.0009 0.0100 0.0014 ( 50.29%) -0.7092* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 -0.0001 0.0000 -0.2416 0.0033 -0.8724 0.0112 0.4242 -0.0056 -0.0120 0.0018 -0.0114 -0.0000 0.0110 315. (0.01224) BD*( 1) C 12 - H 17 ( 38.14%) 0.6176* C 12 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) 0.0003 -0.5447 -0.0123 0.0011 -0.6066 0.0106 0.3819 -0.0067 0.4343 -0.0076 0.0133 0.0145 -0.0098 -0.0067 0.0020 ( 61.86%) -0.7865* H 17 s(100.00%) -1.0000 -0.0013 316. (0.01447) BD*( 1) C 13 - C 14 ( 50.19%) 0.7085* C 13 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) -0.0000 0.5937 -0.0080 0.0008 -0.5926 -0.0326 0.3614 0.0013 0.4049 -0.0156 -0.0112 -0.0125 0.0100 0.0053 0.0002 ( 49.81%) -0.7057* C 14 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) -0.0001 0.5956 -0.0114 -0.0003 0.5688 -0.0099 -0.3667 -0.0126 -0.4306 -0.0325 -0.0114 -0.0115 0.0076 0.0072 -0.0029 317. (0.01214) BD*( 1) C 13 - H 16 ( 38.12%) 0.6174* C 13 s( 29.49%)p 2.39( 70.46%)d 0.00( 0.05%) -0.0003 0.5429 0.0126 -0.0011 -0.1695 0.0034 -0.3207 0.0058 -0.7568 0.0137 0.0028 0.0075 0.0141 -0.0015 0.0164 ( 61.88%) -0.7866* H 16 s(100.00%) 1.0000 0.0014 318. (0.01309) BD*( 1) C 14 - H 15 ( 38.16%) 0.6177* C 14 s( 29.21%)p 2.42( 70.74%)d 0.00( 0.05%) -0.0004 0.5403 0.0122 -0.0019 -0.7729 0.0141 0.0607 -0.0044 -0.3256 -0.0014 -0.0029 0.0139 -0.0003 0.0172 -0.0062 ( 61.84%) -0.7864* H 15 s(100.00%) 1.0000 0.0019 319. (0.02365) BD*( 1) C 26 - C 27 ( 49.10%) 0.7007* C 26 s( 33.96%)p 1.94( 66.00%)d 0.00( 0.04%) 0.0002 -0.5827 0.0038 -0.0010 0.7455 0.0050 -0.0524 0.0041 -0.3183 -0.0139 0.0026 0.0105 0.0002 -0.0147 0.0053 ( 50.90%) -0.7134* C 27 s( 34.99%)p 1.86( 64.97%)d 0.00( 0.04%) 0.0000 -0.5915 0.0038 -0.0028 -0.7484 -0.0127 0.0741 0.0084 0.2892 -0.0126 0.0029 0.0127 0.0005 -0.0149 0.0044 320. (0.02173) BD*( 1) C 26 - C 31 ( 49.06%) 0.7004* C 26 s( 34.25%)p 1.92( 65.72%)d 0.00( 0.04%) 0.0001 -0.5852 0.0040 -0.0008 -0.1665 -0.0141 -0.3067 -0.0001 0.7316 0.0065 -0.0013 0.0055 0.0118 0.0011 -0.0138 ( 50.94%) -0.7137* C 31 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) -0.0000 -0.5937 0.0039 -0.0028 0.1333 -0.0171 0.3172 0.0078 -0.7268 -0.0085 -0.0019 0.0067 0.0126 0.0004 -0.0141 321. (0.35063) BD*( 2) C 26 - C 31 ( 50.25%) 0.7089* C 26 s( 0.01%)p99.99( 99.95%)d 3.37( 0.04%) 0.0000 0.0100 -0.0021 0.0001 0.2520 -0.0001 0.8672 -0.0059 0.4289 0.0004 -0.0016 -0.0060 -0.0100 -0.0093 -0.0114 ( 49.75%) -0.7053* C 31 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0029 -0.0006 -0.0003 0.2448 -0.0014 0.8721 -0.0058 0.4231 -0.0016 -0.0118 -0.0017 0.0110 -0.0002 0.0105 322. (0.01458) BD*( 1) C 27 - C 28 ( 49.80%) 0.7057* C 27 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) 0.0001 -0.5955 0.0118 0.0002 0.5909 0.0325 -0.3614 -0.0013 0.4046 -0.0158 0.0107 -0.0125 0.0095 -0.0048 -0.0001 ( 50.20%) -0.7085* C 28 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) 0.0000 -0.5940 0.0081 -0.0008 -0.5705 0.0092 0.3671 0.0130 -0.4302 -0.0326 0.0118 -0.0115 0.0081 -0.0076 0.0028 323. (0.32630) BD*( 2) C 27 - C 28 ( 49.79%) 0.7056* C 27 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0001 0.0012 0.0003 -0.2480 0.0003 -0.8737 0.0069 -0.4180 0.0024 0.0028 0.0064 0.0102 0.0097 0.0116 ( 50.21%) -0.7086* C 28 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0008 0.0005 0.0002 -0.2476 0.0029 -0.8736 0.0110 -0.4182 0.0048 -0.0151 -0.0083 0.0011 -0.0100 -0.0012 324. (0.01351) BD*( 1) C 27 - H 36 ( 37.86%) 0.6153* C 27 s( 29.49%)p 2.39( 70.45%)d 0.00( 0.05%) 0.0004 -0.5429 -0.0122 0.0020 0.1664 0.0050 0.3160 -0.0075 -0.7594 0.0119 -0.0024 0.0071 0.0139 0.0015 -0.0168 ( 62.14%) -0.7883* H 36 s(100.00%) -1.0000 -0.0021 325. (0.01578) BD*( 1) C 28 - C 29 ( 49.97%) 0.7069* C 28 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 -0.5933 0.0078 -0.0006 -0.1333 0.0276 -0.3117 -0.0163 0.7289 0.0175 -0.0023 0.0075 0.0118 0.0002 -0.0139 ( 50.03%) -0.7073* C 29 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) 0.0001 -0.5928 0.0076 -0.0007 0.1766 0.0339 0.3011 -0.0034 -0.7246 -0.0128 -0.0011 0.0043 0.0131 0.0013 -0.0144 326. (0.01221) BD*( 1) C 28 - H 35 ( 38.12%) 0.6174* C 28 s( 29.46%)p 2.39( 70.49%)d 0.00( 0.05%) -0.0003 0.5426 0.0127 -0.0011 -0.7706 0.0140 0.0624 -0.0010 0.3270 -0.0061 -0.0030 -0.0143 0.0006 0.0169 -0.0059 ( 61.88%) -0.7866* H 35 s(100.00%) 1.0000 0.0014 327. (0.01571) BD*( 1) C 29 - C 30 ( 50.05%) 0.7075* C 29 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0000 0.5927 -0.0078 0.0006 0.7334 0.0058 -0.0505 0.0144 -0.3263 -0.0329 -0.0038 -0.0105 -0.0000 0.0154 -0.0060 ( 49.95%) -0.7067* C 30 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5935 -0.0077 0.0005 -0.7480 -0.0252 0.0676 0.0169 0.2863 -0.0203 -0.0020 -0.0129 -0.0005 0.0144 -0.0039 328. (0.33610) BD*( 2) C 29 - C 30 ( 49.71%) 0.7050* C 29 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0006 0.0002 0.0000 -0.2472 0.0032 -0.8719 0.0119 -0.4220 0.0060 -0.0149 -0.0085 0.0009 -0.0100 -0.0014 ( 50.29%) -0.7092* C 30 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0005 0.0001 -0.0000 -0.2416 0.0033 -0.8724 0.0112 -0.4242 0.0056 0.0120 0.0018 -0.0114 0.0000 -0.0110 329. (0.01224) BD*( 1) C 29 - H 34 ( 38.14%) 0.6176* C 29 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) 0.0003 -0.5447 -0.0123 0.0011 0.6066 -0.0106 -0.3819 0.0067 0.4343 -0.0076 0.0133 -0.0145 0.0098 -0.0067 0.0020 ( 61.86%) -0.7865* H 34 s(100.00%) -1.0000 -0.0013 330. (0.01447) BD*( 1) C 30 - C 31 ( 50.19%) 0.7085* C 30 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) -0.0000 0.5937 -0.0080 0.0008 0.5926 0.0326 -0.3614 -0.0013 0.4049 -0.0156 -0.0112 0.0125 -0.0100 0.0053 0.0002 ( 49.81%) -0.7057* C 31 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) -0.0001 0.5956 -0.0114 -0.0003 -0.5688 0.0099 0.3667 0.0126 -0.4306 -0.0325 -0.0114 0.0115 -0.0076 0.0072 -0.0029 331. (0.01214) BD*( 1) C 30 - H 33 ( 38.12%) 0.6174* C 30 s( 29.49%)p 2.39( 70.46%)d 0.00( 0.05%) -0.0003 0.5429 0.0126 -0.0011 0.1695 -0.0034 0.3207 -0.0058 -0.7568 0.0137 0.0028 -0.0075 -0.0141 -0.0015 0.0164 ( 61.88%) -0.7866* H 33 s(100.00%) 1.0000 0.0014 332. (0.01309) BD*( 1) C 31 - H 32 ( 38.16%) 0.6177* C 31 s( 29.21%)p 2.42( 70.74%)d 0.00( 0.05%) 0.0004 -0.5403 -0.0122 0.0019 -0.7729 0.0141 0.0607 -0.0044 0.3256 0.0014 0.0029 0.0139 -0.0003 -0.0172 0.0062 ( 61.84%) -0.7864* H 32 s(100.00%) -1.0000 -0.0019 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 4.6 249.3 8.7 101.7 12.9 158.2 86.9 17.4 2. BD ( 1) C 1 - C 8 90.0 268.5 102.3 267.7 12.3 102.3 87.7 12.3 3. BD ( 1) C 1 - H 25 109.3 19.0 108.5 19.9 1.3 -- -- -- 4. BD ( 1) C 1 - C 26 119.7 146.5 -- -- -- 59.4 327.4 1.2 5. BD ( 1) C 2 - C 3 32.3 93.0 41.0 93.0 8.7 154.0 272.7 6.3 6. BD ( 2) C 2 - C 3 32.3 93.0 91.0 182.1 90.3 90.3 182.1 90.3 7. BD ( 1) C 2 - C 7 90.0 271.8 82.1 271.7 7.9 82.1 91.7 7.9 8. BD ( 1) C 3 - C 4 31.7 272.2 27.2 271.3 4.5 144.9 92.8 3.4 10. BD ( 1) C 4 - C 5 90.0 272.6 87.4 272.6 2.6 87.4 92.6 2.6 11. BD ( 2) C 4 - C 5 90.0 272.6 90.1 2.7 90.0 90.1 182.7 90.0 13. BD ( 1) C 5 - C 6 148.3 272.2 144.9 272.8 3.4 27.2 91.3 4.5 15. BD ( 1) C 6 - C 7 147.7 93.0 154.0 92.7 6.3 41.0 273.0 8.7 16. BD ( 2) C 6 - C 7 147.7 93.0 90.3 2.1 90.3 91.0 2.1 90.3 18. BD ( 1) C 7 - C 8 175.4 249.3 158.2 266.9 17.4 8.7 281.7 12.9 19. BD ( 1) C 8 - C 9 119.7 326.5 -- -- -- 59.4 147.4 1.2 20. BD ( 1) C 8 - H 20 109.3 199.0 108.5 199.9 1.3 -- -- -- 21. BD ( 1) C 9 - C 10 68.1 355.1 66.2 356.3 2.2 109.9 173.8 2.3 22. BD ( 1) C 9 - C 14 154.7 244.7 154.3 239.5 2.3 25.1 70.3 2.4 23. BD ( 2) C 9 - C 14 154.7 244.7 64.4 253.7 90.5 64.9 254.3 89.9 24. BD ( 1) C 10 - C 11 121.3 327.9 118.3 329.8 3.4 55.7 145.9 3.5 25. BD ( 2) C 10 - C 11 121.3 327.9 114.7 74.1 89.9 114.7 74.2 90.0 27. BD ( 1) C 11 - C 12 154.7 243.3 155.2 252.1 3.8 26.3 54.7 3.9 29. BD ( 1) C 12 - C 13 112.4 175.4 115.9 177.2 3.9 71.1 353.8 3.8 30. BD ( 2) C 12 - C 13 112.4 175.4 65.0 254.2 89.8 64.9 254.5 89.8 32. BD ( 1) C 13 - C 14 58.6 147.9 61.7 149.9 3.6 124.4 325.8 3.5 35. BD ( 1) C 26 - C 27 68.1 175.1 66.2 176.3 2.2 109.9 353.8 2.3 36. BD ( 1) C 26 - C 31 154.7 64.7 154.3 59.5 2.3 25.1 250.3 2.4 37. BD ( 2) C 26 - C 31 154.7 64.7 64.4 73.7 90.5 64.9 74.3 89.9 38. BD ( 1) C 27 - C 28 121.3 147.9 118.3 149.8 3.4 55.7 325.9 3.5 39. BD ( 2) C 27 - C 28 121.3 147.9 114.7 254.1 89.9 114.7 254.2 90.0 41. BD ( 1) C 28 - C 29 154.7 63.3 155.2 72.1 3.8 26.3 234.7 3.9 43. BD ( 1) C 29 - C 30 112.4 355.4 115.9 357.2 3.9 71.1 173.8 3.8 44. BD ( 2) C 29 - C 30 112.4 355.4 65.0 74.2 89.8 64.9 74.5 89.8 46. BD ( 1) C 30 - C 31 58.6 327.9 61.7 329.9 3.6 124.4 145.8 3.5 290. BD*( 2) C 2 - C 3 32.3 93.0 91.0 182.1 90.3 90.3 182.1 90.3 295. BD*( 2) C 4 - C 5 90.0 272.6 90.1 2.7 90.0 90.1 182.7 90.0 300. BD*( 2) C 6 - C 7 147.7 93.0 90.3 2.1 90.3 91.0 2.1 90.3 307. BD*( 2) C 9 - C 14 154.7 244.7 64.4 253.7 90.5 64.9 254.3 89.9 309. BD*( 2) C 10 - C 11 121.3 327.9 114.7 74.1 89.9 114.7 74.2 90.0 314. BD*( 2) C 12 - C 13 112.4 175.4 65.0 254.2 89.8 64.9 254.5 89.8 321. BD*( 2) C 26 - C 31 154.7 64.7 64.4 73.7 90.5 64.9 74.3 89.9 323. BD*( 2) C 27 - C 28 121.3 147.9 114.7 254.1 89.9 114.7 254.2 90.0 328. BD*( 2) C 29 - C 30 112.4 355.4 65.0 74.2 89.8 64.9 74.5 89.8 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 / 89. RY*( 1) C 3 1.04 1.87 0.040 1. BD ( 1) C 1 - C 2 /129. RY*( 1) C 7 0.77 1.65 0.032 1. BD ( 1) C 1 - C 2 /220. RY*( 1) C 26 0.54 1.80 0.028 1. BD ( 1) C 1 - C 2 /221. RY*( 2) C 26 0.95 1.81 0.037 1. BD ( 1) C 1 - C 2 /287. BD*( 1) C 1 - H 25 0.73 1.04 0.025 1. BD ( 1) C 1 - C 2 /288. BD*( 1) C 1 - C 26 1.27 1.03 0.032 1. BD ( 1) C 1 - C 2 /289. BD*( 1) C 2 - C 3 3.02 1.18 0.053 1. BD ( 1) C 1 - C 2 /291. BD*( 1) C 2 - C 7 1.33 1.16 0.035 1. BD ( 1) C 1 - C 2 /292. BD*( 1) C 3 - C 4 1.41 1.15 0.036 1. BD ( 1) C 1 - C 2 /299. BD*( 1) C 6 - C 7 6.35 1.18 0.077 1. BD ( 1) C 1 - C 2 /303. BD*( 1) C 8 - C 9 1.58 1.03 0.036 1. BD ( 1) C 1 - C 2 /320. BD*( 1) C 26 - C 31 1.97 1.16 0.043 1. BD ( 1) C 1 - C 2 /321. BD*( 2) C 26 - C 31 0.74 0.63 0.021 2. BD ( 1) C 1 - C 8 /151. RY*( 3) C 9 1.14 1.39 0.036 2. BD ( 1) C 1 - C 8 /222. RY*( 3) C 26 1.14 1.39 0.036 2. BD ( 1) C 1 - C 8 /288. BD*( 1) C 1 - C 26 0.85 0.95 0.026 2. BD ( 1) C 1 - C 8 /289. BD*( 1) C 2 - C 3 7.70 1.10 0.083 2. BD ( 1) C 1 - C 8 /299. BD*( 1) C 6 - C 7 7.70 1.10 0.083 2. BD ( 1) C 1 - C 8 /303. BD*( 1) C 8 - C 9 0.85 0.95 0.026 2. BD ( 1) C 1 - C 8 /307. BD*( 2) C 9 - C 14 3.35 0.55 0.041 2. BD ( 1) C 1 - C 8 /321. BD*( 2) C 26 - C 31 3.35 0.55 0.041 3. BD ( 1) C 1 - H 25 / 81. RY*( 3) C 2 0.55 1.49 0.026 3. BD ( 1) C 1 - H 25 /220. RY*( 1) C 26 0.83 1.71 0.034 3. BD ( 1) C 1 - H 25 /285. BD*( 1) C 1 - C 2 0.70 0.91 0.022 3. BD ( 1) C 1 - H 25 /289. BD*( 1) C 2 - C 3 0.61 1.09 0.023 3. BD ( 1) C 1 - H 25 /290. BD*( 2) C 2 - C 3 3.39 0.54 0.042 3. BD ( 1) C 1 - H 25 /304. BD*( 1) C 8 - H 20 1.01 0.95 0.028 3. BD ( 1) C 1 - H 25 /319. BD*( 1) C 26 - C 27 3.72 1.08 0.057 4. BD ( 1) C 1 - C 26 /139. RY*( 1) C 8 0.89 1.73 0.035 4. BD ( 1) C 1 - C 26 /230. RY*( 1) C 27 1.16 1.91 0.042 4. BD ( 1) C 1 - C 26 /270. RY*( 1) C 31 1.43 1.92 0.047 4. BD ( 1) C 1 - C 26 /285. BD*( 1) C 1 - C 2 1.05 1.03 0.029 4. BD ( 1) C 1 - C 26 /286. BD*( 1) C 1 - C 8 0.61 0.92 0.021 4. BD ( 1) C 1 - C 26 /287. BD*( 1) C 1 - H 25 0.69 1.08 0.024 4. BD ( 1) C 1 - C 26 /289. BD*( 1) C 2 - C 3 0.58 1.22 0.024 4. BD ( 1) C 1 - C 26 /290. BD*( 2) C 2 - C 3 0.90 0.67 0.024 4. BD ( 1) C 1 - C 26 /319. BD*( 1) C 26 - C 27 2.33 1.20 0.047 4. BD ( 1) C 1 - C 26 /320. BD*( 1) C 26 - C 31 2.20 1.20 0.046 4. BD ( 1) C 1 - C 26 /322. BD*( 1) C 27 - C 28 2.08 1.21 0.045 4. BD ( 1) C 1 - C 26 /330. BD*( 1) C 30 - C 31 2.02 1.21 0.044 5. BD ( 1) C 2 - C 3 / 99. RY*( 1) C 4 0.92 1.98 0.038 5. BD ( 1) C 2 - C 3 /100. RY*( 2) C 4 1.24 1.42 0.038 5. BD ( 1) C 2 - C 3 /130. RY*( 2) C 7 1.29 2.09 0.047 5. BD ( 1) C 2 - C 3 /285. BD*( 1) C 1 - C 2 2.79 1.11 0.050 5. BD ( 1) C 2 - C 3 /291. BD*( 1) C 2 - C 7 3.97 1.28 0.064 5. BD ( 1) C 2 - C 3 /292. BD*( 1) C 3 - C 4 2.34 1.27 0.049 5. BD ( 1) C 2 - C 3 /293. BD*( 1) C 3 - H 24 1.47 1.17 0.037 5. BD ( 1) C 2 - C 3 /296. BD*( 1) C 4 - H 23 2.18 1.18 0.045 5. BD ( 1) C 2 - C 3 /302. BD*( 1) C 7 - C 8 0.76 1.11 0.026 6. BD ( 2) C 2 - C 3 /102. RY*( 4) C 4 1.29 0.97 0.035 6. BD ( 2) C 2 - C 3 /287. BD*( 1) C 1 - H 25 2.01 0.70 0.037 6. BD ( 2) C 2 - C 3 /288. BD*( 1) C 1 - C 26 1.89 0.69 0.035 6. BD ( 2) C 2 - C 3 /295. BD*( 2) C 4 - C 5 21.07 0.28 0.068 6. BD ( 2) C 2 - C 3 /300. BD*( 2) C 6 - C 7 20.87 0.29 0.070 7. BD ( 1) C 2 - C 7 / 70. RY*( 2) C 1 0.55 1.64 0.027 7. BD ( 1) C 2 - C 7 / 90. RY*( 2) C 3 1.41 1.37 0.039 7. BD ( 1) C 2 - C 7 /120. RY*( 2) C 6 1.41 1.37 0.039 7. BD ( 1) C 2 - C 7 /140. RY*( 2) C 8 0.55 1.64 0.027 7. BD ( 1) C 2 - C 7 /285. BD*( 1) C 1 - C 2 1.08 1.06 0.030 7. BD ( 1) C 2 - C 7 /287. BD*( 1) C 1 - H 25 0.64 1.10 0.024 7. BD ( 1) C 2 - C 7 /288. BD*( 1) C 1 - C 26 2.11 1.09 0.043 7. BD ( 1) C 2 - C 7 /289. BD*( 1) C 2 - C 3 4.19 1.25 0.065 7. BD ( 1) C 2 - C 7 /293. BD*( 1) C 3 - H 24 3.02 1.12 0.052 7. BD ( 1) C 2 - C 7 /299. BD*( 1) C 6 - C 7 4.19 1.25 0.065 7. BD ( 1) C 2 - C 7 /301. BD*( 1) C 6 - H 21 3.02 1.12 0.052 7. BD ( 1) C 2 - C 7 /302. BD*( 1) C 7 - C 8 1.08 1.06 0.030 7. BD ( 1) C 2 - C 7 /303. BD*( 1) C 8 - C 9 2.11 1.09 0.043 7. BD ( 1) C 2 - C 7 /304. BD*( 1) C 8 - H 20 0.64 1.10 0.024 8. BD ( 1) C 3 - C 4 / 79. RY*( 1) C 2 2.44 1.75 0.059 8. BD ( 1) C 3 - C 4 /109. RY*( 1) C 5 0.55 1.96 0.029 8. BD ( 1) C 3 - C 4 /110. RY*( 2) C 5 1.54 1.40 0.042 8. BD ( 1) C 3 - C 4 /285. BD*( 1) C 1 - C 2 6.77 1.09 0.077 8. BD ( 1) C 3 - C 4 /289. BD*( 1) C 2 - C 3 3.26 1.28 0.058 8. BD ( 1) C 3 - C 4 /293. BD*( 1) C 3 - H 24 1.09 1.15 0.032 8. BD ( 1) C 3 - C 4 /294. BD*( 1) C 4 - C 5 2.28 1.25 0.048 8. BD ( 1) C 3 - C 4 /296. BD*( 1) C 4 - H 23 1.00 1.16 0.030 8. BD ( 1) C 3 - C 4 /298. BD*( 1) C 5 - H 22 1.96 1.16 0.043 9. BD ( 1) C 3 - H 24 / 79. RY*( 1) C 2 1.32 1.59 0.041 9. BD ( 1) C 3 - H 24 / 99. RY*( 1) C 4 1.08 1.80 0.039 9. BD ( 1) C 3 - H 24 /289. BD*( 1) C 2 - C 3 1.13 1.12 0.032 9. BD ( 1) C 3 - H 24 /291. BD*( 1) C 2 - C 7 3.70 1.10 0.057 9. BD ( 1) C 3 - H 24 /292. BD*( 1) C 3 - C 4 0.79 1.09 0.026 9. BD ( 1) C 3 - H 24 /294. BD*( 1) C 4 - C 5 3.44 1.09 0.055 10. BD ( 1) C 4 - C 5 / 89. RY*( 1) C 3 0.80 1.97 0.035 10. BD ( 1) C 4 - C 5 / 90. RY*( 2) C 3 0.93 1.40 0.032 10. BD ( 1) C 4 - C 5 /119. RY*( 1) C 6 0.80 1.97 0.035 10. BD ( 1) C 4 - C 5 /120. RY*( 2) C 6 0.93 1.40 0.032 10. BD ( 1) C 4 - C 5 /292. BD*( 1) C 3 - C 4 2.41 1.26 0.049 10. BD ( 1) C 4 - C 5 /293. BD*( 1) C 3 - H 24 2.19 1.16 0.045 10. BD ( 1) C 4 - C 5 /296. BD*( 1) C 4 - H 23 1.08 1.16 0.032 10. BD ( 1) C 4 - C 5 /297. BD*( 1) C 5 - C 6 2.41 1.26 0.049 10. BD ( 1) C 4 - C 5 /298. BD*( 1) C 5 - H 22 1.08 1.16 0.032 10. BD ( 1) C 4 - C 5 /301. BD*( 1) C 6 - H 21 2.19 1.16 0.045 11. BD ( 2) C 4 - C 5 / 93. RY*( 5) C 3 1.28 1.47 0.042 11. BD ( 2) C 4 - C 5 /123. RY*( 5) C 6 1.28 1.47 0.042 11. BD ( 2) C 4 - C 5 /290. BD*( 2) C 2 - C 3 18.05 0.29 0.065 11. BD ( 2) C 4 - C 5 /300. BD*( 2) C 6 - C 7 18.05 0.29 0.065 12. BD ( 1) C 4 - H 23 / 89. RY*( 1) C 3 1.02 1.80 0.038 12. BD ( 1) C 4 - H 23 /109. RY*( 1) C 5 1.08 1.79 0.039 12. BD ( 1) C 4 - H 23 /289. BD*( 1) C 2 - C 3 3.38 1.12 0.055 12. BD ( 1) C 4 - H 23 /292. BD*( 1) C 3 - C 4 0.63 1.09 0.023 12. BD ( 1) C 4 - H 23 /294. BD*( 1) C 4 - C 5 0.75 1.09 0.025 12. BD ( 1) C 4 - H 23 /297. BD*( 1) C 5 - C 6 3.83 1.09 0.058 13. BD ( 1) C 5 - C 6 / 99. RY*( 1) C 4 0.55 1.96 0.029 13. BD ( 1) C 5 - C 6 /100. RY*( 2) C 4 1.54 1.40 0.042 13. BD ( 1) C 5 - C 6 /129. RY*( 1) C 7 2.44 1.75 0.059 13. BD ( 1) C 5 - C 6 /294. BD*( 1) C 4 - C 5 2.28 1.25 0.048 13. BD ( 1) C 5 - C 6 /296. BD*( 1) C 4 - H 23 1.96 1.16 0.043 13. BD ( 1) C 5 - C 6 /298. BD*( 1) C 5 - H 22 1.00 1.16 0.030 13. BD ( 1) C 5 - C 6 /299. BD*( 1) C 6 - C 7 3.26 1.28 0.058 13. BD ( 1) C 5 - C 6 /301. BD*( 1) C 6 - H 21 1.09 1.15 0.032 13. BD ( 1) C 5 - C 6 /302. BD*( 1) C 7 - C 8 6.77 1.09 0.077 14. BD ( 1) C 5 - H 22 / 99. RY*( 1) C 4 1.08 1.79 0.039 14. BD ( 1) C 5 - H 22 /119. RY*( 1) C 6 1.02 1.80 0.038 14. BD ( 1) C 5 - H 22 /292. BD*( 1) C 3 - C 4 3.83 1.09 0.058 14. BD ( 1) C 5 - H 22 /294. BD*( 1) C 4 - C 5 0.75 1.09 0.025 14. BD ( 1) C 5 - H 22 /297. BD*( 1) C 5 - C 6 0.63 1.09 0.023 14. BD ( 1) C 5 - H 22 /299. BD*( 1) C 6 - C 7 3.38 1.12 0.055 15. BD ( 1) C 6 - C 7 / 80. RY*( 2) C 2 1.29 2.09 0.047 15. BD ( 1) C 6 - C 7 /109. RY*( 1) C 5 0.92 1.98 0.038 15. BD ( 1) C 6 - C 7 /110. RY*( 2) C 5 1.24 1.42 0.038 15. BD ( 1) C 6 - C 7 /285. BD*( 1) C 1 - C 2 0.76 1.11 0.026 15. BD ( 1) C 6 - C 7 /291. BD*( 1) C 2 - C 7 3.97 1.28 0.064 15. BD ( 1) C 6 - C 7 /297. BD*( 1) C 5 - C 6 2.34 1.27 0.049 15. BD ( 1) C 6 - C 7 /298. BD*( 1) C 5 - H 22 2.18 1.18 0.045 15. BD ( 1) C 6 - C 7 /301. BD*( 1) C 6 - H 21 1.47 1.17 0.037 15. BD ( 1) C 6 - C 7 /302. BD*( 1) C 7 - C 8 2.79 1.11 0.050 16. BD ( 2) C 6 - C 7 /112. RY*( 4) C 5 1.29 0.97 0.035 16. BD ( 2) C 6 - C 7 /290. BD*( 2) C 2 - C 3 20.87 0.29 0.070 16. BD ( 2) C 6 - C 7 /295. BD*( 2) C 4 - C 5 21.07 0.28 0.068 16. BD ( 2) C 6 - C 7 /303. BD*( 1) C 8 - C 9 1.89 0.69 0.035 16. BD ( 2) C 6 - C 7 /304. BD*( 1) C 8 - H 20 2.01 0.70 0.037 17. BD ( 1) C 6 - H 21 /109. RY*( 1) C 5 1.08 1.80 0.039 17. BD ( 1) C 6 - H 21 /129. RY*( 1) C 7 1.32 1.59 0.041 17. BD ( 1) C 6 - H 21 /291. BD*( 1) C 2 - C 7 3.70 1.10 0.057 17. BD ( 1) C 6 - H 21 /294. BD*( 1) C 4 - C 5 3.44 1.09 0.055 17. BD ( 1) C 6 - H 21 /297. BD*( 1) C 5 - C 6 0.79 1.09 0.026 17. BD ( 1) C 6 - H 21 /299. BD*( 1) C 6 - C 7 1.13 1.12 0.032 18. BD ( 1) C 7 - C 8 / 79. RY*( 1) C 2 0.77 1.65 0.032 18. BD ( 1) C 7 - C 8 /119. RY*( 1) C 6 1.04 1.87 0.040 18. BD ( 1) C 7 - C 8 /149. RY*( 1) C 9 0.54 1.80 0.028 18. BD ( 1) C 7 - C 8 /150. RY*( 2) C 9 0.95 1.81 0.037 18. BD ( 1) C 7 - C 8 /288. BD*( 1) C 1 - C 26 1.58 1.03 0.036 18. BD ( 1) C 7 - C 8 /289. BD*( 1) C 2 - C 3 6.35 1.18 0.077 18. BD ( 1) C 7 - C 8 /291. BD*( 1) C 2 - C 7 1.33 1.16 0.035 18. BD ( 1) C 7 - C 8 /297. BD*( 1) C 5 - C 6 1.41 1.15 0.036 18. BD ( 1) C 7 - C 8 /299. BD*( 1) C 6 - C 7 3.02 1.18 0.053 18. BD ( 1) C 7 - C 8 /303. BD*( 1) C 8 - C 9 1.27 1.03 0.032 18. BD ( 1) C 7 - C 8 /304. BD*( 1) C 8 - H 20 0.73 1.04 0.025 18. BD ( 1) C 7 - C 8 /306. BD*( 1) C 9 - C 14 1.97 1.16 0.043 18. BD ( 1) C 7 - C 8 /307. BD*( 2) C 9 - C 14 0.74 0.63 0.021 19. BD ( 1) C 8 - C 9 / 69. RY*( 1) C 1 0.89 1.73 0.035 19. BD ( 1) C 8 - C 9 /159. RY*( 1) C 10 1.16 1.91 0.042 19. BD ( 1) C 8 - C 9 /199. RY*( 1) C 14 1.43 1.92 0.047 19. BD ( 1) C 8 - C 9 /286. BD*( 1) C 1 - C 8 0.61 0.92 0.021 19. BD ( 1) C 8 - C 9 /299. BD*( 1) C 6 - C 7 0.58 1.22 0.024 19. BD ( 1) C 8 - C 9 /300. BD*( 2) C 6 - C 7 0.90 0.67 0.024 19. BD ( 1) C 8 - C 9 /302. BD*( 1) C 7 - C 8 1.05 1.03 0.029 19. BD ( 1) C 8 - C 9 /304. BD*( 1) C 8 - H 20 0.69 1.08 0.024 19. BD ( 1) C 8 - C 9 /305. BD*( 1) C 9 - C 10 2.33 1.20 0.047 19. BD ( 1) C 8 - C 9 /306. BD*( 1) C 9 - C 14 2.20 1.20 0.046 19. BD ( 1) C 8 - C 9 /308. BD*( 1) C 10 - C 11 2.08 1.21 0.045 19. BD ( 1) C 8 - C 9 /316. BD*( 1) C 13 - C 14 2.02 1.21 0.044 20. BD ( 1) C 8 - H 20 /131. RY*( 3) C 7 0.55 1.49 0.026 20. BD ( 1) C 8 - H 20 /149. RY*( 1) C 9 0.83 1.71 0.034 20. BD ( 1) C 8 - H 20 /287. BD*( 1) C 1 - H 25 1.01 0.95 0.028 20. BD ( 1) C 8 - H 20 /299. BD*( 1) C 6 - C 7 0.61 1.09 0.023 20. BD ( 1) C 8 - H 20 /300. BD*( 2) C 6 - C 7 3.39 0.54 0.042 20. BD ( 1) C 8 - H 20 /302. BD*( 1) C 7 - C 8 0.70 0.91 0.022 20. BD ( 1) C 8 - H 20 /305. BD*( 1) C 9 - C 10 3.72 1.08 0.057 21. BD ( 1) C 9 - C 10 /139. RY*( 1) C 8 1.49 1.78 0.046 21. BD ( 1) C 9 - C 10 /169. RY*( 1) C 11 0.80 1.95 0.036 21. BD ( 1) C 9 - C 10 /170. RY*( 2) C 11 1.49 1.39 0.041 21. BD ( 1) C 9 - C 10 /200. RY*( 2) C 14 0.51 1.47 0.025 21. BD ( 1) C 9 - C 10 /303. BD*( 1) C 8 - C 9 2.30 1.12 0.045 21. BD ( 1) C 9 - C 10 /304. BD*( 1) C 8 - H 20 0.67 1.13 0.025 21. BD ( 1) C 9 - C 10 /306. BD*( 1) C 9 - C 14 3.42 1.26 0.059 21. BD ( 1) C 9 - C 10 /308. BD*( 1) C 10 - C 11 2.74 1.27 0.053 21. BD ( 1) C 9 - C 10 /310. BD*( 1) C 10 - H 19 1.16 1.16 0.033 21. BD ( 1) C 9 - C 10 /312. BD*( 1) C 11 - H 18 2.12 1.16 0.044 21. BD ( 1) C 9 - C 10 /318. BD*( 1) C 14 - H 15 2.18 1.15 0.045 22. BD ( 1) C 9 - C 14 /139. RY*( 1) C 8 1.44 1.78 0.045 22. BD ( 1) C 9 - C 14 /160. RY*( 2) C 10 0.61 1.50 0.027 22. BD ( 1) C 9 - C 14 /189. RY*( 1) C 13 0.78 1.96 0.035 22. BD ( 1) C 9 - C 14 /190. RY*( 2) C 13 1.50 1.39 0.041 22. BD ( 1) C 9 - C 14 /302. BD*( 1) C 7 - C 8 1.20 1.09 0.032 22. BD ( 1) C 9 - C 14 /303. BD*( 1) C 8 - C 9 2.19 1.12 0.044 22. BD ( 1) C 9 - C 14 /305. BD*( 1) C 9 - C 10 3.42 1.26 0.059 22. BD ( 1) C 9 - C 14 /310. BD*( 1) C 10 - H 19 2.21 1.16 0.045 22. BD ( 1) C 9 - C 14 /316. BD*( 1) C 13 - C 14 2.64 1.27 0.052 22. BD ( 1) C 9 - C 14 /317. BD*( 1) C 13 - H 16 2.13 1.16 0.044 22. BD ( 1) C 9 - C 14 /318. BD*( 1) C 14 - H 15 1.11 1.15 0.032 23. BD ( 2) C 9 - C 14 /162. RY*( 4) C 10 1.54 0.97 0.038 23. BD ( 2) C 9 - C 14 /192. RY*( 4) C 13 1.36 0.97 0.036 23. BD ( 2) C 9 - C 14 /286. BD*( 1) C 1 - C 8 4.59 0.53 0.048 23. BD ( 2) C 9 - C 14 /302. BD*( 1) C 7 - C 8 1.34 0.65 0.029 23. BD ( 2) C 9 - C 14 /309. BD*( 2) C 10 - C 11 19.68 0.28 0.067 23. BD ( 2) C 9 - C 14 /314. BD*( 2) C 12 - C 13 21.24 0.28 0.069 24. BD ( 1) C 10 - C 11 /149. RY*( 1) C 9 2.58 1.90 0.063 24. BD ( 1) C 10 - C 11 /179. RY*( 1) C 12 0.66 1.96 0.032 24. BD ( 1) C 10 - C 11 /180. RY*( 2) C 12 1.38 1.39 0.039 24. BD ( 1) C 10 - C 11 /303. BD*( 1) C 8 - C 9 3.41 1.13 0.056 24. BD ( 1) C 10 - C 11 /305. BD*( 1) C 9 - C 10 3.09 1.27 0.056 24. BD ( 1) C 10 - C 11 /310. BD*( 1) C 10 - H 19 1.24 1.16 0.034 24. BD ( 1) C 10 - C 11 /311. BD*( 1) C 11 - C 12 2.55 1.27 0.051 24. BD ( 1) C 10 - C 11 /312. BD*( 1) C 11 - H 18 1.11 1.16 0.032 24. BD ( 1) C 10 - C 11 /315. BD*( 1) C 12 - H 17 2.32 1.16 0.046 25. BD ( 2) C 10 - C 11 /182. RY*( 4) C 12 1.61 1.03 0.040 25. BD ( 2) C 10 - C 11 /307. BD*( 2) C 9 - C 14 20.66 0.29 0.069 25. BD ( 2) C 10 - C 11 /314. BD*( 2) C 12 - C 13 19.93 0.28 0.067 26. BD ( 1) C 10 - H 19 /149. RY*( 1) C 9 0.62 1.73 0.029 26. BD ( 1) C 10 - H 19 /150. RY*( 2) C 9 1.01 1.74 0.038 26. BD ( 1) C 10 - H 19 /169. RY*( 1) C 11 1.13 1.79 0.040 26. BD ( 1) C 10 - H 19 /305. BD*( 1) C 9 - C 10 1.06 1.09 0.030 26. BD ( 1) C 10 - H 19 /306. BD*( 1) C 9 - C 14 4.03 1.09 0.059 26. BD ( 1) C 10 - H 19 /308. BD*( 1) C 10 - C 11 0.84 1.10 0.027 26. BD ( 1) C 10 - H 19 /311. BD*( 1) C 11 - C 12 3.55 1.10 0.056 27. BD ( 1) C 11 - C 12 /159. RY*( 1) C 10 0.82 1.97 0.036 27. BD ( 1) C 11 - C 12 /160. RY*( 2) C 10 1.24 1.50 0.039 27. BD ( 1) C 11 - C 12 /189. RY*( 1) C 13 0.69 1.96 0.033 27. BD ( 1) C 11 - C 12 /190. RY*( 2) C 13 1.44 1.40 0.040 27. BD ( 1) C 11 - C 12 /308. BD*( 1) C 10 - C 11 2.59 1.27 0.051 27. BD ( 1) C 11 - C 12 /310. BD*( 1) C 10 - H 19 2.32 1.16 0.046 27. BD ( 1) C 11 - C 12 /312. BD*( 1) C 11 - H 18 1.12 1.16 0.032 27. BD ( 1) C 11 - C 12 /313. BD*( 1) C 12 - C 13 2.48 1.27 0.050 27. BD ( 1) C 11 - C 12 /315. BD*( 1) C 12 - H 17 1.13 1.16 0.032 27. BD ( 1) C 11 - C 12 /317. BD*( 1) C 13 - H 16 2.37 1.16 0.047 28. BD ( 1) C 11 - H 18 /159. RY*( 1) C 10 1.07 1.81 0.039 28. BD ( 1) C 11 - H 18 /179. RY*( 1) C 12 1.10 1.79 0.040 28. BD ( 1) C 11 - H 18 /305. BD*( 1) C 9 - C 10 3.80 1.10 0.058 28. BD ( 1) C 11 - H 18 /308. BD*( 1) C 10 - C 11 0.82 1.11 0.027 28. BD ( 1) C 11 - H 18 /311. BD*( 1) C 11 - C 12 0.75 1.10 0.026 28. BD ( 1) C 11 - H 18 /313. BD*( 1) C 12 - C 13 3.50 1.10 0.055 29. BD ( 1) C 12 - C 13 /169. RY*( 1) C 11 0.68 1.96 0.033 29. BD ( 1) C 12 - C 13 /170. RY*( 2) C 11 1.46 1.40 0.041 29. BD ( 1) C 12 - C 13 /199. RY*( 1) C 14 0.69 1.98 0.033 29. BD ( 1) C 12 - C 13 /200. RY*( 2) C 14 1.42 1.48 0.041 29. BD ( 1) C 12 - C 13 /311. BD*( 1) C 11 - C 12 2.47 1.27 0.050 29. BD ( 1) C 12 - C 13 /312. BD*( 1) C 11 - H 18 2.36 1.16 0.047 29. BD ( 1) C 12 - C 13 /315. BD*( 1) C 12 - H 17 1.13 1.16 0.032 29. BD ( 1) C 12 - C 13 /316. BD*( 1) C 13 - C 14 2.59 1.27 0.051 29. BD ( 1) C 12 - C 13 /317. BD*( 1) C 13 - H 16 1.13 1.16 0.032 29. BD ( 1) C 12 - C 13 /318. BD*( 1) C 14 - H 15 2.36 1.16 0.047 30. BD ( 2) C 12 - C 13 /172. RY*( 4) C 11 1.59 1.02 0.039 30. BD ( 2) C 12 - C 13 /202. RY*( 4) C 14 1.62 1.16 0.042 30. BD ( 2) C 12 - C 13 /307. BD*( 2) C 9 - C 14 19.70 0.29 0.067 30. BD ( 2) C 12 - C 13 /309. BD*( 2) C 10 - C 11 20.49 0.28 0.068 31. BD ( 1) C 12 - H 17 /169. RY*( 1) C 11 1.12 1.79 0.040 31. BD ( 1) C 12 - H 17 /189. RY*( 1) C 13 1.11 1.79 0.040 31. BD ( 1) C 12 - H 17 /308. BD*( 1) C 10 - C 11 3.51 1.11 0.056 31. BD ( 1) C 12 - H 17 /311. BD*( 1) C 11 - C 12 0.79 1.10 0.026 31. BD ( 1) C 12 - H 17 /313. BD*( 1) C 12 - C 13 0.79 1.10 0.026 31. BD ( 1) C 12 - H 17 /316. BD*( 1) C 13 - C 14 3.51 1.11 0.056 32. BD ( 1) C 13 - C 14 /150. RY*( 2) C 9 2.54 1.92 0.063 32. BD ( 1) C 13 - C 14 /179. RY*( 1) C 12 0.66 1.96 0.032 32. BD ( 1) C 13 - C 14 /180. RY*( 2) C 12 1.37 1.39 0.039 32. BD ( 1) C 13 - C 14 /303. BD*( 1) C 8 - C 9 3.41 1.13 0.056 32. BD ( 1) C 13 - C 14 /306. BD*( 1) C 9 - C 14 3.01 1.27 0.055 32. BD ( 1) C 13 - C 14 /313. BD*( 1) C 12 - C 13 2.55 1.27 0.051 32. BD ( 1) C 13 - C 14 /315. BD*( 1) C 12 - H 17 2.33 1.16 0.047 32. BD ( 1) C 13 - C 14 /317. BD*( 1) C 13 - H 16 1.11 1.16 0.032 32. BD ( 1) C 13 - C 14 /318. BD*( 1) C 14 - H 15 1.19 1.16 0.033 33. BD ( 1) C 13 - H 16 /179. RY*( 1) C 12 1.10 1.80 0.040 33. BD ( 1) C 13 - H 16 /199. RY*( 1) C 14 1.06 1.81 0.039 33. BD ( 1) C 13 - H 16 /306. BD*( 1) C 9 - C 14 3.79 1.10 0.058 33. BD ( 1) C 13 - H 16 /311. BD*( 1) C 11 - C 12 3.49 1.10 0.055 33. BD ( 1) C 13 - H 16 /313. BD*( 1) C 12 - C 13 0.76 1.10 0.026 33. BD ( 1) C 13 - H 16 /316. BD*( 1) C 13 - C 14 0.81 1.10 0.027 34. BD ( 1) C 14 - H 15 /149. RY*( 1) C 9 0.93 1.73 0.036 34. BD ( 1) C 14 - H 15 /150. RY*( 2) C 9 0.69 1.75 0.031 34. BD ( 1) C 14 - H 15 /189. RY*( 1) C 13 1.11 1.79 0.040 34. BD ( 1) C 14 - H 15 /305. BD*( 1) C 9 - C 10 4.05 1.09 0.060 34. BD ( 1) C 14 - H 15 /306. BD*( 1) C 9 - C 14 0.98 1.10 0.029 34. BD ( 1) C 14 - H 15 /313. BD*( 1) C 12 - C 13 3.51 1.10 0.055 34. BD ( 1) C 14 - H 15 /316. BD*( 1) C 13 - C 14 0.82 1.10 0.027 35. BD ( 1) C 26 - C 27 / 69. RY*( 1) C 1 1.49 1.78 0.046 35. BD ( 1) C 26 - C 27 /240. RY*( 1) C 28 0.80 1.95 0.036 35. BD ( 1) C 26 - C 27 /241. RY*( 2) C 28 1.49 1.39 0.041 35. BD ( 1) C 26 - C 27 /271. RY*( 2) C 31 0.51 1.47 0.025 35. BD ( 1) C 26 - C 27 /287. BD*( 1) C 1 - H 25 0.67 1.13 0.025 35. BD ( 1) C 26 - C 27 /288. BD*( 1) C 1 - C 26 2.30 1.12 0.045 35. BD ( 1) C 26 - C 27 /320. BD*( 1) C 26 - C 31 3.42 1.26 0.059 35. BD ( 1) C 26 - C 27 /322. BD*( 1) C 27 - C 28 2.74 1.27 0.053 35. BD ( 1) C 26 - C 27 /324. BD*( 1) C 27 - H 36 1.16 1.16 0.033 35. BD ( 1) C 26 - C 27 /326. BD*( 1) C 28 - H 35 2.12 1.16 0.044 35. BD ( 1) C 26 - C 27 /332. BD*( 1) C 31 - H 32 2.18 1.15 0.045 36. BD ( 1) C 26 - C 31 / 69. RY*( 1) C 1 1.44 1.78 0.045 36. BD ( 1) C 26 - C 31 /231. RY*( 2) C 27 0.61 1.50 0.027 36. BD ( 1) C 26 - C 31 /260. RY*( 1) C 30 0.78 1.96 0.035 36. BD ( 1) C 26 - C 31 /261. RY*( 2) C 30 1.50 1.39 0.041 36. BD ( 1) C 26 - C 31 /285. BD*( 1) C 1 - C 2 1.20 1.09 0.032 36. BD ( 1) C 26 - C 31 /288. BD*( 1) C 1 - C 26 2.19 1.12 0.044 36. BD ( 1) C 26 - C 31 /319. BD*( 1) C 26 - C 27 3.42 1.26 0.059 36. BD ( 1) C 26 - C 31 /324. BD*( 1) C 27 - H 36 2.21 1.16 0.045 36. BD ( 1) C 26 - C 31 /330. BD*( 1) C 30 - C 31 2.64 1.27 0.052 36. BD ( 1) C 26 - C 31 /331. BD*( 1) C 30 - H 33 2.13 1.16 0.044 36. BD ( 1) C 26 - C 31 /332. BD*( 1) C 31 - H 32 1.11 1.15 0.032 37. BD ( 2) C 26 - C 31 /233. RY*( 4) C 27 1.54 0.97 0.038 37. BD ( 2) C 26 - C 31 /263. RY*( 4) C 30 1.36 0.97 0.036 37. BD ( 2) C 26 - C 31 /285. BD*( 1) C 1 - C 2 1.34 0.65 0.029 37. BD ( 2) C 26 - C 31 /286. BD*( 1) C 1 - C 8 4.59 0.53 0.048 37. BD ( 2) C 26 - C 31 /323. BD*( 2) C 27 - C 28 19.68 0.28 0.067 37. BD ( 2) C 26 - C 31 /328. BD*( 2) C 29 - C 30 21.24 0.28 0.069 38. BD ( 1) C 27 - C 28 /220. RY*( 1) C 26 2.58 1.90 0.063 38. BD ( 1) C 27 - C 28 /250. RY*( 1) C 29 0.66 1.96 0.032 38. BD ( 1) C 27 - C 28 /251. RY*( 2) C 29 1.38 1.39 0.039 38. BD ( 1) C 27 - C 28 /288. BD*( 1) C 1 - C 26 3.41 1.13 0.056 38. BD ( 1) C 27 - C 28 /319. BD*( 1) C 26 - C 27 3.09 1.27 0.056 38. BD ( 1) C 27 - C 28 /324. BD*( 1) C 27 - H 36 1.24 1.16 0.034 38. BD ( 1) C 27 - C 28 /325. BD*( 1) C 28 - C 29 2.55 1.27 0.051 38. BD ( 1) C 27 - C 28 /326. BD*( 1) C 28 - H 35 1.11 1.16 0.032 38. BD ( 1) C 27 - C 28 /329. BD*( 1) C 29 - H 34 2.32 1.16 0.046 39. BD ( 2) C 27 - C 28 /253. RY*( 4) C 29 1.61 1.03 0.040 39. BD ( 2) C 27 - C 28 /321. BD*( 2) C 26 - C 31 20.66 0.29 0.069 39. BD ( 2) C 27 - C 28 /328. BD*( 2) C 29 - C 30 19.93 0.28 0.067 40. BD ( 1) C 27 - H 36 /220. RY*( 1) C 26 0.62 1.73 0.029 40. BD ( 1) C 27 - H 36 /221. RY*( 2) C 26 1.01 1.74 0.038 40. BD ( 1) C 27 - H 36 /240. RY*( 1) C 28 1.13 1.79 0.040 40. BD ( 1) C 27 - H 36 /319. BD*( 1) C 26 - C 27 1.06 1.09 0.030 40. BD ( 1) C 27 - H 36 /320. BD*( 1) C 26 - C 31 4.03 1.09 0.059 40. BD ( 1) C 27 - H 36 /322. BD*( 1) C 27 - C 28 0.84 1.10 0.027 40. BD ( 1) C 27 - H 36 /325. BD*( 1) C 28 - C 29 3.55 1.10 0.056 41. BD ( 1) C 28 - C 29 /230. RY*( 1) C 27 0.82 1.97 0.036 41. BD ( 1) C 28 - C 29 /231. RY*( 2) C 27 1.24 1.50 0.039 41. BD ( 1) C 28 - C 29 /260. RY*( 1) C 30 0.69 1.96 0.033 41. BD ( 1) C 28 - C 29 /261. RY*( 2) C 30 1.44 1.40 0.040 41. BD ( 1) C 28 - C 29 /322. BD*( 1) C 27 - C 28 2.59 1.27 0.051 41. BD ( 1) C 28 - C 29 /324. BD*( 1) C 27 - H 36 2.32 1.16 0.046 41. BD ( 1) C 28 - C 29 /326. BD*( 1) C 28 - H 35 1.12 1.16 0.032 41. BD ( 1) C 28 - C 29 /327. BD*( 1) C 29 - C 30 2.48 1.27 0.050 41. BD ( 1) C 28 - C 29 /329. BD*( 1) C 29 - H 34 1.13 1.16 0.032 41. BD ( 1) C 28 - C 29 /331. BD*( 1) C 30 - H 33 2.37 1.16 0.047 42. BD ( 1) C 28 - H 35 /230. RY*( 1) C 27 1.07 1.81 0.039 42. BD ( 1) C 28 - H 35 /250. RY*( 1) C 29 1.10 1.79 0.040 42. BD ( 1) C 28 - H 35 /319. BD*( 1) C 26 - C 27 3.80 1.10 0.058 42. BD ( 1) C 28 - H 35 /322. BD*( 1) C 27 - C 28 0.82 1.11 0.027 42. BD ( 1) C 28 - H 35 /325. BD*( 1) C 28 - C 29 0.75 1.10 0.026 42. BD ( 1) C 28 - H 35 /327. BD*( 1) C 29 - C 30 3.50 1.10 0.055 43. BD ( 1) C 29 - C 30 /240. RY*( 1) C 28 0.68 1.96 0.033 43. BD ( 1) C 29 - C 30 /241. RY*( 2) C 28 1.46 1.40 0.041 43. BD ( 1) C 29 - C 30 /270. RY*( 1) C 31 0.69 1.98 0.033 43. BD ( 1) C 29 - C 30 /271. RY*( 2) C 31 1.42 1.48 0.041 43. BD ( 1) C 29 - C 30 /325. BD*( 1) C 28 - C 29 2.47 1.27 0.050 43. BD ( 1) C 29 - C 30 /326. BD*( 1) C 28 - H 35 2.36 1.16 0.047 43. BD ( 1) C 29 - C 30 /329. BD*( 1) C 29 - H 34 1.13 1.16 0.032 43. BD ( 1) C 29 - C 30 /330. BD*( 1) C 30 - C 31 2.59 1.27 0.051 43. BD ( 1) C 29 - C 30 /331. BD*( 1) C 30 - H 33 1.13 1.16 0.032 43. BD ( 1) C 29 - C 30 /332. BD*( 1) C 31 - H 32 2.36 1.16 0.047 44. BD ( 2) C 29 - C 30 /243. RY*( 4) C 28 1.59 1.02 0.039 44. BD ( 2) C 29 - C 30 /273. RY*( 4) C 31 1.62 1.16 0.042 44. BD ( 2) C 29 - C 30 /321. BD*( 2) C 26 - C 31 19.70 0.29 0.067 44. BD ( 2) C 29 - C 30 /323. BD*( 2) C 27 - C 28 20.49 0.28 0.068 45. BD ( 1) C 29 - H 34 /240. RY*( 1) C 28 1.12 1.79 0.040 45. BD ( 1) C 29 - H 34 /260. RY*( 1) C 30 1.11 1.79 0.040 45. BD ( 1) C 29 - H 34 /322. BD*( 1) C 27 - C 28 3.51 1.11 0.056 45. BD ( 1) C 29 - H 34 /325. BD*( 1) C 28 - C 29 0.79 1.10 0.026 45. BD ( 1) C 29 - H 34 /327. BD*( 1) C 29 - C 30 0.79 1.10 0.026 45. BD ( 1) C 29 - H 34 /330. BD*( 1) C 30 - C 31 3.51 1.11 0.056 46. BD ( 1) C 30 - C 31 /221. RY*( 2) C 26 2.54 1.92 0.063 46. BD ( 1) C 30 - C 31 /250. RY*( 1) C 29 0.66 1.96 0.032 46. BD ( 1) C 30 - C 31 /251. RY*( 2) C 29 1.37 1.39 0.039 46. BD ( 1) C 30 - C 31 /288. BD*( 1) C 1 - C 26 3.41 1.13 0.056 46. BD ( 1) C 30 - C 31 /320. BD*( 1) C 26 - C 31 3.01 1.27 0.055 46. BD ( 1) C 30 - C 31 /327. BD*( 1) C 29 - C 30 2.55 1.27 0.051 46. BD ( 1) C 30 - C 31 /329. BD*( 1) C 29 - H 34 2.33 1.16 0.047 46. BD ( 1) C 30 - C 31 /331. BD*( 1) C 30 - H 33 1.11 1.16 0.032 46. BD ( 1) C 30 - C 31 /332. BD*( 1) C 31 - H 32 1.19 1.16 0.033 47. BD ( 1) C 30 - H 33 /250. RY*( 1) C 29 1.10 1.80 0.040 47. BD ( 1) C 30 - H 33 /270. RY*( 1) C 31 1.06 1.81 0.039 47. BD ( 1) C 30 - H 33 /320. BD*( 1) C 26 - C 31 3.79 1.10 0.058 47. BD ( 1) C 30 - H 33 /325. BD*( 1) C 28 - C 29 3.49 1.10 0.055 47. BD ( 1) C 30 - H 33 /327. BD*( 1) C 29 - C 30 0.76 1.10 0.026 47. BD ( 1) C 30 - H 33 /330. BD*( 1) C 30 - C 31 0.81 1.10 0.027 48. BD ( 1) C 31 - H 32 /220. RY*( 1) C 26 0.93 1.73 0.036 48. BD ( 1) C 31 - H 32 /221. RY*( 2) C 26 0.69 1.75 0.031 48. BD ( 1) C 31 - H 32 /260. RY*( 1) C 30 1.11 1.79 0.040 48. BD ( 1) C 31 - H 32 /319. BD*( 1) C 26 - C 27 4.05 1.09 0.060 48. BD ( 1) C 31 - H 32 /320. BD*( 1) C 26 - C 31 0.98 1.10 0.029 48. BD ( 1) C 31 - H 32 /327. BD*( 1) C 29 - C 30 3.51 1.10 0.055 48. BD ( 1) C 31 - H 32 /330. BD*( 1) C 30 - C 31 0.82 1.10 0.027 49. CR ( 1) C 1 /140. RY*( 2) C 8 0.50 11.06 0.066 49. CR ( 1) C 1 /220. RY*( 1) C 26 0.51 11.28 0.068 49. CR ( 1) C 1 /221. RY*( 2) C 26 0.53 11.30 0.069 49. CR ( 1) C 1 /289. BD*( 1) C 2 - C 3 1.65 10.66 0.119 49. CR ( 1) C 1 /319. BD*( 1) C 26 - C 27 0.70 10.65 0.078 49. CR ( 1) C 1 /320. BD*( 1) C 26 - C 31 0.56 10.65 0.070 50. CR ( 1) C 2 / 69. RY*( 1) C 1 0.56 11.14 0.071 50. CR ( 1) C 2 / 89. RY*( 1) C 3 0.52 11.32 0.069 50. CR ( 1) C 2 / 90. RY*( 2) C 3 1.27 10.75 0.104 50. CR ( 1) C 2 /129. RY*( 1) C 7 1.56 11.11 0.118 50. CR ( 1) C 2 /130. RY*( 2) C 7 0.55 11.42 0.071 50. CR ( 1) C 2 /291. BD*( 1) C 2 - C 7 1.23 10.62 0.103 50. CR ( 1) C 2 /293. BD*( 1) C 3 - H 24 0.86 10.51 0.085 50. CR ( 1) C 2 /299. BD*( 1) C 6 - C 7 1.21 10.63 0.102 51. CR ( 1) C 3 / 80. RY*( 2) C 2 1.81 11.43 0.128 51. CR ( 1) C 3 / 82. RY*( 4) C 2 0.75 11.28 0.082 51. CR ( 1) C 3 /100. RY*( 2) C 4 1.56 10.76 0.116 51. CR ( 1) C 3 /285. BD*( 1) C 1 - C 2 2.07 10.46 0.132 51. CR ( 1) C 3 /289. BD*( 1) C 2 - C 3 0.57 10.64 0.070 51. CR ( 1) C 3 /291. BD*( 1) C 2 - C 7 0.70 10.62 0.078 51. CR ( 1) C 3 /294. BD*( 1) C 4 - C 5 0.74 10.62 0.079 51. CR ( 1) C 3 /296. BD*( 1) C 4 - H 23 0.59 10.52 0.071 52. CR ( 1) C 4 / 90. RY*( 2) C 3 1.45 10.77 0.112 52. CR ( 1) C 4 /110. RY*( 2) C 5 1.64 10.77 0.119 52. CR ( 1) C 4 /289. BD*( 1) C 2 - C 3 0.69 10.65 0.077 52. CR ( 1) C 4 /293. BD*( 1) C 3 - H 24 0.69 10.52 0.076 52. CR ( 1) C 4 /297. BD*( 1) C 5 - C 6 0.80 10.62 0.083 52. CR ( 1) C 4 /298. BD*( 1) C 5 - H 22 0.60 10.53 0.071 53. CR ( 1) C 5 /100. RY*( 2) C 4 1.64 10.77 0.119 53. CR ( 1) C 5 /120. RY*( 2) C 6 1.45 10.77 0.112 53. CR ( 1) C 5 /292. BD*( 1) C 3 - C 4 0.80 10.62 0.083 53. CR ( 1) C 5 /296. BD*( 1) C 4 - H 23 0.60 10.53 0.071 53. CR ( 1) C 5 /299. BD*( 1) C 6 - C 7 0.69 10.65 0.077 53. CR ( 1) C 5 /301. BD*( 1) C 6 - H 21 0.69 10.52 0.076 54. CR ( 1) C 6 /110. RY*( 2) C 5 1.56 10.76 0.116 54. CR ( 1) C 6 /130. RY*( 2) C 7 1.81 11.43 0.128 54. CR ( 1) C 6 /132. RY*( 4) C 7 0.75 11.28 0.082 54. CR ( 1) C 6 /291. BD*( 1) C 2 - C 7 0.70 10.62 0.078 54. CR ( 1) C 6 /294. BD*( 1) C 4 - C 5 0.74 10.62 0.079 54. CR ( 1) C 6 /298. BD*( 1) C 5 - H 22 0.59 10.52 0.071 54. CR ( 1) C 6 /299. BD*( 1) C 6 - C 7 0.57 10.64 0.070 54. CR ( 1) C 6 /302. BD*( 1) C 7 - C 8 2.07 10.46 0.132 55. CR ( 1) C 7 / 79. RY*( 1) C 2 1.56 11.11 0.118 55. CR ( 1) C 7 / 80. RY*( 2) C 2 0.55 11.42 0.071 55. CR ( 1) C 7 /119. RY*( 1) C 6 0.52 11.32 0.069 55. CR ( 1) C 7 /120. RY*( 2) C 6 1.27 10.75 0.104 55. CR ( 1) C 7 /139. RY*( 1) C 8 0.56 11.14 0.071 55. CR ( 1) C 7 /289. BD*( 1) C 2 - C 3 1.21 10.63 0.102 55. CR ( 1) C 7 /291. BD*( 1) C 2 - C 7 1.23 10.62 0.103 55. CR ( 1) C 7 /301. BD*( 1) C 6 - H 21 0.86 10.51 0.085 56. CR ( 1) C 8 / 70. RY*( 2) C 1 0.50 11.06 0.066 56. CR ( 1) C 8 /149. RY*( 1) C 9 0.51 11.28 0.068 56. CR ( 1) C 8 /150. RY*( 2) C 9 0.53 11.30 0.069 56. CR ( 1) C 8 /299. BD*( 1) C 6 - C 7 1.65 10.66 0.119 56. CR ( 1) C 8 /305. BD*( 1) C 9 - C 10 0.70 10.65 0.078 56. CR ( 1) C 8 /306. BD*( 1) C 9 - C 14 0.56 10.65 0.070 57. CR ( 1) C 9 /140. RY*( 2) C 8 0.61 11.03 0.073 57. CR ( 1) C 9 /160. RY*( 2) C 10 1.29 10.86 0.106 57. CR ( 1) C 9 /200. RY*( 2) C 14 1.38 10.83 0.109 57. CR ( 1) C 9 /308. BD*( 1) C 10 - C 11 0.69 10.63 0.077 57. CR ( 1) C 9 /310. BD*( 1) C 10 - H 19 0.62 10.52 0.073 57. CR ( 1) C 9 /316. BD*( 1) C 13 - C 14 0.69 10.63 0.076 57. CR ( 1) C 9 /318. BD*( 1) C 14 - H 15 0.62 10.52 0.072 58. CR ( 1) C 10 /150. RY*( 2) C 9 2.23 11.27 0.142 58. CR ( 1) C 10 /170. RY*( 2) C 11 1.73 10.75 0.122 58. CR ( 1) C 10 /303. BD*( 1) C 8 - C 9 0.94 10.48 0.089 58. CR ( 1) C 10 /306. BD*( 1) C 9 - C 14 0.84 10.62 0.085 58. CR ( 1) C 10 /311. BD*( 1) C 11 - C 12 0.74 10.62 0.079 58. CR ( 1) C 10 /312. BD*( 1) C 11 - H 18 0.64 10.51 0.073 59. CR ( 1) C 11 /160. RY*( 2) C 10 1.49 10.86 0.114 59. CR ( 1) C 11 /163. RY*( 5) C 10 0.53 11.15 0.069 59. CR ( 1) C 11 /180. RY*( 2) C 12 1.61 10.75 0.118 59. CR ( 1) C 11 /305. BD*( 1) C 9 - C 10 0.82 10.62 0.084 59. CR ( 1) C 11 /310. BD*( 1) C 10 - H 19 0.68 10.52 0.076 59. CR ( 1) C 11 /313. BD*( 1) C 12 - C 13 0.70 10.63 0.077 59. CR ( 1) C 11 /315. BD*( 1) C 12 - H 17 0.68 10.52 0.075 60. CR ( 1) C 12 /170. RY*( 2) C 11 1.52 10.76 0.114 60. CR ( 1) C 12 /190. RY*( 2) C 13 1.53 10.76 0.115 60. CR ( 1) C 12 /308. BD*( 1) C 10 - C 11 0.72 10.63 0.079 60. CR ( 1) C 12 /312. BD*( 1) C 11 - H 18 0.67 10.52 0.075 60. CR ( 1) C 12 /316. BD*( 1) C 13 - C 14 0.72 10.63 0.078 60. CR ( 1) C 12 /317. BD*( 1) C 13 - H 16 0.67 10.52 0.075 61. CR ( 1) C 13 /180. RY*( 2) C 12 1.62 10.75 0.118 61. CR ( 1) C 13 /200. RY*( 2) C 14 1.41 10.84 0.111 61. CR ( 1) C 13 /306. BD*( 1) C 9 - C 14 0.82 10.63 0.084 61. CR ( 1) C 13 /311. BD*( 1) C 11 - C 12 0.70 10.63 0.077 61. CR ( 1) C 13 /315. BD*( 1) C 12 - H 17 0.68 10.52 0.075 61. CR ( 1) C 13 /318. BD*( 1) C 14 - H 15 0.68 10.52 0.076 62. CR ( 1) C 14 /149. RY*( 1) C 9 2.07 11.26 0.136 62. CR ( 1) C 14 /190. RY*( 2) C 13 1.71 10.75 0.121 62. CR ( 1) C 14 /303. BD*( 1) C 8 - C 9 0.94 10.48 0.089 62. CR ( 1) C 14 /305. BD*( 1) C 9 - C 10 0.85 10.62 0.085 62. CR ( 1) C 14 /313. BD*( 1) C 12 - C 13 0.73 10.62 0.079 62. CR ( 1) C 14 /317. BD*( 1) C 13 - H 16 0.65 10.52 0.074 63. CR ( 1) C 26 / 70. RY*( 2) C 1 0.61 11.03 0.073 63. CR ( 1) C 26 /231. RY*( 2) C 27 1.29 10.86 0.106 63. CR ( 1) C 26 /271. RY*( 2) C 31 1.38 10.83 0.109 63. CR ( 1) C 26 /322. BD*( 1) C 27 - C 28 0.69 10.63 0.077 63. CR ( 1) C 26 /324. BD*( 1) C 27 - H 36 0.62 10.52 0.073 63. CR ( 1) C 26 /330. BD*( 1) C 30 - C 31 0.69 10.63 0.076 63. CR ( 1) C 26 /332. BD*( 1) C 31 - H 32 0.62 10.52 0.072 64. CR ( 1) C 27 /221. RY*( 2) C 26 2.23 11.27 0.142 64. CR ( 1) C 27 /241. RY*( 2) C 28 1.73 10.75 0.122 64. CR ( 1) C 27 /288. BD*( 1) C 1 - C 26 0.94 10.48 0.089 64. CR ( 1) C 27 /320. BD*( 1) C 26 - C 31 0.84 10.62 0.085 64. CR ( 1) C 27 /325. BD*( 1) C 28 - C 29 0.74 10.62 0.079 64. CR ( 1) C 27 /326. BD*( 1) C 28 - H 35 0.64 10.51 0.073 65. CR ( 1) C 28 /231. RY*( 2) C 27 1.49 10.86 0.114 65. CR ( 1) C 28 /234. RY*( 5) C 27 0.53 11.15 0.069 65. CR ( 1) C 28 /251. RY*( 2) C 29 1.61 10.75 0.118 65. CR ( 1) C 28 /319. BD*( 1) C 26 - C 27 0.82 10.62 0.084 65. CR ( 1) C 28 /324. BD*( 1) C 27 - H 36 0.68 10.52 0.076 65. CR ( 1) C 28 /327. BD*( 1) C 29 - C 30 0.70 10.63 0.077 65. CR ( 1) C 28 /329. BD*( 1) C 29 - H 34 0.68 10.52 0.075 66. CR ( 1) C 29 /241. RY*( 2) C 28 1.52 10.76 0.114 66. CR ( 1) C 29 /261. RY*( 2) C 30 1.53 10.76 0.115 66. CR ( 1) C 29 /322. BD*( 1) C 27 - C 28 0.72 10.63 0.079 66. CR ( 1) C 29 /326. BD*( 1) C 28 - H 35 0.67 10.52 0.075 66. CR ( 1) C 29 /330. BD*( 1) C 30 - C 31 0.72 10.63 0.078 66. CR ( 1) C 29 /331. BD*( 1) C 30 - H 33 0.67 10.52 0.075 67. CR ( 1) C 30 /251. RY*( 2) C 29 1.62 10.75 0.118 67. CR ( 1) C 30 /271. RY*( 2) C 31 1.41 10.84 0.111 67. CR ( 1) C 30 /320. BD*( 1) C 26 - C 31 0.82 10.63 0.084 67. CR ( 1) C 30 /325. BD*( 1) C 28 - C 29 0.70 10.63 0.077 67. CR ( 1) C 30 /329. BD*( 1) C 29 - H 34 0.68 10.52 0.075 67. CR ( 1) C 30 /332. BD*( 1) C 31 - H 32 0.68 10.52 0.076 68. CR ( 1) C 31 /220. RY*( 1) C 26 2.07 11.26 0.136 68. CR ( 1) C 31 /261. RY*( 2) C 30 1.71 10.75 0.121 68. CR ( 1) C 31 /288. BD*( 1) C 1 - C 26 0.94 10.48 0.089 68. CR ( 1) C 31 /319. BD*( 1) C 26 - C 27 0.85 10.62 0.085 68. CR ( 1) C 31 /327. BD*( 1) C 29 - C 30 0.73 10.62 0.079 68. CR ( 1) C 31 /331. BD*( 1) C 30 - H 33 0.65 10.52 0.074 290. BD*( 2) C 2 - C 3 / 91. RY*( 3) C 3 1.28 1.42 0.092 290. BD*( 2) C 2 - C 3 /287. BD*( 1) C 1 - H 25 1.38 0.41 0.050 290. BD*( 2) C 2 - C 3 /288. BD*( 1) C 1 - C 26 1.43 0.40 0.050 295. BD*( 2) C 4 - C 5 /102. RY*( 4) C 4 2.02 0.69 0.081 295. BD*( 2) C 4 - C 5 /112. RY*( 4) C 5 2.02 0.69 0.081 295. BD*( 2) C 4 - C 5 /290. BD*( 2) C 2 - C 3 212.95 0.01 0.080 295. BD*( 2) C 4 - C 5 /300. BD*( 2) C 6 - C 7 212.95 0.01 0.080 300. BD*( 2) C 6 - C 7 /121. RY*( 3) C 6 1.28 1.42 0.092 300. BD*( 2) C 6 - C 7 /303. BD*( 1) C 8 - C 9 1.43 0.40 0.050 300. BD*( 2) C 6 - C 7 /304. BD*( 1) C 8 - H 20 1.38 0.41 0.050 307. BD*( 2) C 9 - C 14 /162. RY*( 4) C 10 0.55 0.69 0.041 307. BD*( 2) C 9 - C 14 /201. RY*( 3) C 14 0.84 1.70 0.080 307. BD*( 2) C 9 - C 14 /202. RY*( 4) C 14 0.84 0.87 0.058 307. BD*( 2) C 9 - C 14 /286. BD*( 1) C 1 - C 8 2.60 0.25 0.052 309. BD*( 2) C 10 - C 11 /162. RY*( 4) C 10 1.62 0.69 0.074 309. BD*( 2) C 10 - C 11 /171. RY*( 3) C 11 0.50 1.85 0.067 309. BD*( 2) C 10 - C 11 /172. RY*( 4) C 11 1.51 0.74 0.074 309. BD*( 2) C 10 - C 11 /182. RY*( 4) C 12 0.51 0.75 0.043 314. BD*( 2) C 12 - C 13 /181. RY*( 3) C 12 0.57 1.83 0.070 314. BD*( 2) C 12 - C 13 /182. RY*( 4) C 12 1.36 0.75 0.070 314. BD*( 2) C 12 - C 13 /192. RY*( 4) C 13 2.19 0.69 0.085 314. BD*( 2) C 12 - C 13 /202. RY*( 4) C 14 0.52 0.88 0.046 321. BD*( 2) C 26 - C 31 /233. RY*( 4) C 27 0.55 0.69 0.041 321. BD*( 2) C 26 - C 31 /272. RY*( 3) C 31 0.84 1.70 0.080 321. BD*( 2) C 26 - C 31 /273. RY*( 4) C 31 0.84 0.87 0.058 321. BD*( 2) C 26 - C 31 /286. BD*( 1) C 1 - C 8 2.60 0.25 0.052 323. BD*( 2) C 27 - C 28 /233. RY*( 4) C 27 1.62 0.69 0.074 323. BD*( 2) C 27 - C 28 /242. RY*( 3) C 28 0.50 1.85 0.067 323. BD*( 2) C 27 - C 28 /243. RY*( 4) C 28 1.51 0.74 0.074 323. BD*( 2) C 27 - C 28 /253. RY*( 4) C 29 0.51 0.75 0.043 328. BD*( 2) C 29 - C 30 /252. RY*( 3) C 29 0.57 1.83 0.070 328. BD*( 2) C 29 - C 30 /253. RY*( 4) C 29 1.36 0.75 0.070 328. BD*( 2) C 29 - C 30 /263. RY*( 4) C 30 2.19 0.69 0.085 328. BD*( 2) C 29 - C 30 /273. RY*( 4) C 31 0.52 0.88 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C20H16) 1. BD ( 1) C 1 - C 2 1.96796 -0.57748 299(v),289(g),320(v),303(v) 292(v),291(g),288(g),89(v) 221(v),321(v),129(v),287(g) 220(v) 2. BD ( 1) C 1 - C 8 1.93319 -0.50066 289(v),299(v),307(v),321(v) 151(v),222(v),288(g),303(g) 3. BD ( 1) C 1 - H 25 1.97018 -0.49098 290(v),319(v),304(v),220(v) 285(g),289(v),81(v),321(v) 4. BD ( 1) C 1 - C 26 1.97410 -0.61828 319(g),320(g),322(v),330(v) 270(v),230(v),290(v),285(g) 139(v),287(g),286(g),289(v) 5. BD ( 1) C 2 - C 3 1.98108 -0.69775 291(g),285(g),292(g),296(v) 293(g),130(v),100(v),99(v) 302(v) 6. BD ( 2) C 2 - C 3 1.65105 -0.23816 295(v),300(v),287(v),288(v) 102(v) 7. BD ( 1) C 2 - C 7 1.96468 -0.64466 289(g),299(g),293(v),301(v) 288(v),303(v),90(v),120(v) 285(g),302(g),287(v),304(v) 70(v),140(v) 8. BD ( 1) C 3 - C 4 1.97705 -0.67553 285(v),289(g),79(v),294(g) 298(v),110(v),293(g),296(g) 109(v) 9. BD ( 1) C 3 - H 24 1.98316 -0.51738 291(v),294(v),79(v),289(g) 99(v),292(g) 10. BD ( 1) C 4 - C 5 1.98155 -0.68114 292(g),297(g),293(v),301(v) 296(g),298(g),90(v),120(v) 89(v),119(v) 11. BD ( 2) C 4 - C 5 1.67313 -0.23908 290(v),300(v),93(v),123(v) 12. BD ( 1) C 4 - H 23 1.98255 -0.51233 297(v),289(v),109(v),89(v) 294(g),292(g) 13. BD ( 1) C 5 - C 6 1.97705 -0.67553 302(v),299(g),129(v),294(g) 296(v),100(v),301(g),298(g) 99(v) 14. BD ( 1) C 5 - H 22 1.98255 -0.51233 292(v),299(v),99(v),119(v) 294(g),297(g) 15. BD ( 1) C 6 - C 7 1.98108 -0.69775 291(g),302(g),297(g),298(v) 301(g),80(v),110(v),109(v) 285(v) 16. BD ( 2) C 6 - C 7 1.65105 -0.23816 295(v),290(v),304(v),303(v) 112(v) 17. BD ( 1) C 6 - H 21 1.98316 -0.51738 291(v),294(v),129(v),299(g) 109(v),297(g) 18. BD ( 1) C 7 - C 8 1.96796 -0.57748 289(v),299(g),306(v),288(v) 297(v),291(g),303(g),119(v) 150(v),307(v),79(v),304(g) 149(v) 19. BD ( 1) C 8 - C 9 1.97410 -0.61828 305(g),306(g),308(v),316(v) 199(v),159(v),300(v),302(g) 69(v),304(g),286(g),299(v) 20. BD ( 1) C 8 - H 20 1.97018 -0.49098 300(v),305(v),287(v),149(v) 302(g),299(v),131(v),307(v) 21. BD ( 1) C 9 - C 10 1.97418 -0.67532 306(g),308(g),303(g),318(v) 312(v),170(v),139(v),310(g) 169(v),304(v),200(v) 22. BD ( 1) C 9 - C 14 1.97468 -0.67634 305(g),316(g),310(v),303(g) 317(v),190(v),139(v),302(v) 318(g),189(v),160(v) 23. BD ( 2) C 9 - C 14 1.64851 -0.23353 314(v),309(v),286(v),162(v) 192(v),302(v) 24. BD ( 1) C 10 - C 11 1.97986 -0.68035 303(v),305(g),149(v),311(g) 315(v),180(v),310(g),312(g) 179(v) 25. BD ( 2) C 10 - C 11 1.67052 -0.23692 307(v),314(v),182(v) 26. BD ( 1) C 10 - H 19 1.98137 -0.50818 306(v),311(v),169(v),305(g) 150(v),308(g),149(v) 27. BD ( 1) C 11 - C 12 1.98092 -0.68024 308(g),313(g),317(v),310(v) 190(v),160(v),315(g),312(g) 159(v),189(v) 28. BD ( 1) C 11 - H 18 1.98298 -0.51170 305(v),313(v),179(v),159(v) 308(g),311(g) 29. BD ( 1) C 12 - C 13 1.98077 -0.68055 316(g),311(g),312(v),318(v) 170(v),200(v),317(g),315(g) 199(v),169(v) 30. BD ( 2) C 12 - C 13 1.66447 -0.23701 309(v),307(v),202(v),172(v) 31. BD ( 1) C 12 - H 17 1.98318 -0.51288 308(v),316(v),169(v),189(v) 313(g),311(g) 32. BD ( 1) C 13 - C 14 1.97989 -0.68084 303(v),306(g),150(v),313(g) 315(v),180(v),318(g),317(g) 179(v) 33. BD ( 1) C 13 - H 16 1.98287 -0.51227 306(v),311(v),179(v),199(v) 316(g),313(g) 34. BD ( 1) C 14 - H 15 1.98216 -0.50952 305(v),313(v),189(v),306(g) 149(v),316(g),150(v) 35. BD ( 1) C 26 - C 27 1.97418 -0.67532 320(g),322(g),288(g),332(v) 326(v),241(v),69(v),324(g) 240(v),287(v),271(v) 36. BD ( 1) C 26 - C 31 1.97468 -0.67634 319(g),330(g),324(v),288(g) 331(v),261(v),69(v),285(v) 332(g),260(v),231(v) 37. BD ( 2) C 26 - C 31 1.64851 -0.23353 328(v),323(v),286(v),233(v) 263(v),285(v) 38. BD ( 1) C 27 - C 28 1.97986 -0.68035 288(v),319(g),220(v),325(g) 329(v),251(v),324(g),326(g) 250(v) 39. BD ( 2) C 27 - C 28 1.67052 -0.23692 321(v),328(v),253(v) 40. BD ( 1) C 27 - H 36 1.98137 -0.50818 320(v),325(v),240(v),319(g) 221(v),322(g),220(v) 41. BD ( 1) C 28 - C 29 1.98092 -0.68024 322(g),327(g),331(v),324(v) 261(v),231(v),329(g),326(g) 230(v),260(v) 42. BD ( 1) C 28 - H 35 1.98298 -0.51170 319(v),327(v),250(v),230(v) 322(g),325(g) 43. BD ( 1) C 29 - C 30 1.98077 -0.68055 330(g),325(g),326(v),332(v) 241(v),271(v),331(g),329(g) 270(v),240(v) 44. BD ( 2) C 29 - C 30 1.66447 -0.23701 323(v),321(v),273(v),243(v) 45. BD ( 1) C 29 - H 34 1.98318 -0.51288 322(v),330(v),240(v),260(v) 327(g),325(g) 46. BD ( 1) C 30 - C 31 1.97989 -0.68084 288(v),320(g),221(v),327(g) 329(v),251(v),332(g),331(g) 250(v) 47. BD ( 1) C 30 - H 33 1.98287 -0.51227 320(v),325(v),250(v),270(v) 330(g),327(g) 48. BD ( 1) C 31 - H 32 1.98216 -0.50952 319(v),327(v),260(v),320(g) 220(v),330(g),221(v) 49. CR ( 1) C 1 1.99911 -10.05996 289(v),319(v),320(v),221(v) 220(v),140(v) 50. CR ( 1) C 2 1.99893 -10.02994 129(v),90(v),291(g),299(v) 293(v),69(v),130(v),89(v) 51. CR ( 1) C 3 1.99895 -10.03918 285(v),80(v),100(v),82(v) 294(v),291(v),296(v),289(g) 52. CR ( 1) C 4 1.99913 -10.04586 110(v),90(v),297(v),289(v) 293(v),298(v) 53. CR ( 1) C 5 1.99913 -10.04586 100(v),120(v),292(v),299(v) 301(v),296(v) 54. CR ( 1) C 6 1.99895 -10.03918 302(v),130(v),110(v),132(v) 294(v),291(v),298(v),299(g) 55. CR ( 1) C 7 1.99893 -10.02994 79(v),120(v),291(g),289(v) 301(v),139(v),80(v),119(v) 56. CR ( 1) C 8 1.99911 -10.05996 299(v),305(v),306(v),150(v) 149(v),70(v) 57. CR ( 1) C 9 1.99900 -10.03861 200(v),160(v),308(v),316(v) 310(v),318(v),140(v) 58. CR ( 1) C 10 1.99904 -10.03327 150(v),170(v),303(v),306(v) 311(v),312(v) 59. CR ( 1) C 11 1.99910 -10.03930 180(v),160(v),305(v),313(v) 310(v),315(v),163(v) 60. CR ( 1) C 12 1.99910 -10.03914 190(v),170(v),308(v),316(v) 317(v),312(v) 61. CR ( 1) C 13 1.99910 -10.03941 180(v),200(v),306(v),311(v) 318(v),315(v) 62. CR ( 1) C 14 1.99904 -10.03477 149(v),190(v),303(v),305(v) 313(v),317(v) 63. CR ( 1) C 26 1.99900 -10.03861 271(v),231(v),322(v),330(v) 324(v),332(v),70(v) 64. CR ( 1) C 27 1.99904 -10.03327 221(v),241(v),288(v),320(v) 325(v),326(v) 65. CR ( 1) C 28 1.99910 -10.03930 251(v),231(v),319(v),327(v) 324(v),329(v),234(v) 66. CR ( 1) C 29 1.99910 -10.03914 261(v),241(v),322(v),330(v) 331(v),326(v) 67. CR ( 1) C 30 1.99910 -10.03941 251(v),271(v),320(v),325(v) 332(v),329(v) 68. CR ( 1) C 31 1.99904 -10.03477 220(v),261(v),288(v),319(v) 327(v),331(v) 69. RY*( 1) C 1 0.00612 1.10698 70. RY*( 2) C 1 0.00281 0.99566 71. RY*( 3) C 1 0.00123 0.93682 72. RY*( 4) C 1 0.00098 1.68712 73. RY*( 5) C 1 0.00052 2.06196 74. RY*( 6) C 1 0.00037 2.15628 75. RY*( 7) C 1 0.00028 2.07285 76. RY*( 8) C 1 0.00008 2.10556 77. RY*( 9) C 1 0.00003 2.58286 78. RY*( 10) C 1 0.00001 4.02838 79. RY*( 1) C 2 0.00543 1.07576 80. RY*( 2) C 2 0.00276 1.39068 81. RY*( 3) C 2 0.00230 1.00186 82. RY*( 4) C 2 0.00164 1.23824 83. RY*( 5) C 2 0.00072 1.99910 84. RY*( 6) C 2 0.00023 2.04608 85. RY*( 7) C 2 0.00013 1.90095 86. RY*( 8) C 2 0.00007 2.54691 87. RY*( 9) C 2 0.00006 3.71385 88. RY*( 10) C 2 0.00002 2.85994 89. RY*( 1) C 3 0.00437 1.28974 90. RY*( 2) C 3 0.00273 0.72159 91. RY*( 3) C 3 0.00069 1.46946 92. RY*( 4) C 3 0.00049 1.30384 93. RY*( 5) C 3 0.00040 1.22768 94. RY*( 6) C 3 0.00007 2.44516 95. RY*( 7) C 3 0.00003 3.55043 96. RY*( 8) C 3 0.00003 2.27640 97. RY*( 9) C 3 0.00001 2.49673 98. RY*( 10) C 3 0.00000 1.79001 99. RY*( 1) C 4 0.00484 1.27956 100. RY*( 2) C 4 0.00273 0.72558 101. RY*( 3) C 4 0.00064 1.94757 102. RY*( 4) C 4 0.00045 0.73177 103. RY*( 5) C 4 0.00027 1.10088 104. RY*( 6) C 4 0.00010 2.32988 105. RY*( 7) C 4 0.00005 3.46374 106. RY*( 8) C 4 0.00002 2.20274 107. RY*( 9) C 4 0.00001 2.99500 108. RY*( 10) C 4 0.00000 1.69414 109. RY*( 1) C 5 0.00484 1.27956 110. RY*( 2) C 5 0.00273 0.72558 111. RY*( 3) C 5 0.00064 1.94757 112. RY*( 4) C 5 0.00045 0.73177 113. RY*( 5) C 5 0.00027 1.10088 114. RY*( 6) C 5 0.00010 2.32988 115. RY*( 7) C 5 0.00005 3.46374 116. RY*( 8) C 5 0.00002 2.20274 117. RY*( 9) C 5 0.00001 2.99500 118. RY*( 10) C 5 0.00000 1.69414 119. RY*( 1) C 6 0.00437 1.28974 120. RY*( 2) C 6 0.00273 0.72159 121. RY*( 3) C 6 0.00069 1.46946 122. RY*( 4) C 6 0.00049 1.30384 123. RY*( 5) C 6 0.00040 1.22768 124. RY*( 6) C 6 0.00007 2.44516 125. RY*( 7) C 6 0.00003 3.55043 126. RY*( 8) C 6 0.00003 2.27640 127. RY*( 9) C 6 0.00001 2.49673 128. RY*( 10) C 6 0.00000 1.79001 129. RY*( 1) C 7 0.00543 1.07576 130. RY*( 2) C 7 0.00276 1.39068 131. RY*( 3) C 7 0.00230 1.00186 132. RY*( 4) C 7 0.00164 1.23824 133. RY*( 5) C 7 0.00072 1.99910 134. RY*( 6) C 7 0.00023 2.04608 135. RY*( 7) C 7 0.00013 1.90095 136. RY*( 8) C 7 0.00007 2.54691 137. RY*( 9) C 7 0.00006 3.71385 138. RY*( 10) C 7 0.00002 2.85994 139. RY*( 1) C 8 0.00612 1.10698 140. RY*( 2) C 8 0.00281 0.99566 141. RY*( 3) C 8 0.00123 0.93682 142. RY*( 4) C 8 0.00098 1.68712 143. RY*( 5) C 8 0.00052 2.06196 144. RY*( 6) C 8 0.00037 2.15628 145. RY*( 7) C 8 0.00028 2.07285 146. RY*( 8) C 8 0.00008 2.10556 147. RY*( 9) C 8 0.00003 2.58286 148. RY*( 10) C 8 0.00001 4.02838 149. RY*( 1) C 9 0.00558 1.22342 150. RY*( 2) C 9 0.00515 1.23576 151. RY*( 3) C 9 0.00221 0.88863 152. RY*( 4) C 9 0.00065 1.94649 153. RY*( 5) C 9 0.00057 1.08900 154. RY*( 6) C 9 0.00018 2.46677 155. RY*( 7) C 9 0.00014 1.86624 156. RY*( 8) C 9 0.00007 2.99629 157. RY*( 9) C 9 0.00005 3.10842 158. RY*( 10) C 9 0.00001 2.76993 159. RY*( 1) C 10 0.00462 1.29406 160. RY*( 2) C 10 0.00241 0.81948 161. RY*( 3) C 10 0.00060 1.93283 162. RY*( 4) C 10 0.00048 0.73675 163. RY*( 5) C 10 0.00029 1.10944 164. RY*( 6) C 10 0.00009 2.39220 165. RY*( 7) C 10 0.00005 3.55954 166. RY*( 8) C 10 0.00003 2.18323 167. RY*( 9) C 10 0.00001 2.68435 168. RY*( 10) C 10 0.00002 2.08235 169. RY*( 1) C 11 0.00491 1.27789 170. RY*( 2) C 11 0.00295 0.71901 171. RY*( 3) C 11 0.00065 1.89753 172. RY*( 4) C 11 0.00041 0.78671 173. RY*( 5) C 11 0.00027 1.15278 174. RY*( 6) C 11 0.00010 2.37097 175. RY*( 7) C 11 0.00005 3.42406 176. RY*( 8) C 11 0.00001 2.24345 177. RY*( 9) C 11 0.00001 2.77219 178. RY*( 10) C 11 0.00000 1.86251 179. RY*( 1) C 12 0.00470 1.28309 180. RY*( 2) C 12 0.00268 0.71063 181. RY*( 3) C 12 0.00061 1.87273 182. RY*( 4) C 12 0.00048 0.79525 183. RY*( 5) C 12 0.00022 1.13160 184. RY*( 6) C 12 0.00010 2.37230 185. RY*( 7) C 12 0.00005 3.42982 186. RY*( 8) C 12 0.00001 2.13438 187. RY*( 9) C 12 0.00000 2.35365 188. RY*( 10) C 12 0.00001 2.39284 189. RY*( 1) C 13 0.00483 1.27896 190. RY*( 2) C 13 0.00292 0.71608 191. RY*( 3) C 13 0.00064 1.95344 192. RY*( 4) C 13 0.00040 0.73280 193. RY*( 5) C 13 0.00026 1.14886 194. RY*( 6) C 13 0.00010 2.37248 195. RY*( 7) C 13 0.00005 3.43392 196. RY*( 8) C 13 0.00001 2.30611 197. RY*( 9) C 13 0.00001 2.62448 198. RY*( 10) C 13 0.00001 1.93288 199. RY*( 1) C 14 0.00494 1.29675 200. RY*( 2) C 14 0.00240 0.79596 201. RY*( 3) C 14 0.00064 1.74598 202. RY*( 4) C 14 0.00047 0.92042 203. RY*( 5) C 14 0.00027 1.10396 204. RY*( 6) C 14 0.00009 2.39923 205. RY*( 7) C 14 0.00005 3.39259 206. RY*( 8) C 14 0.00002 2.37582 207. RY*( 9) C 14 0.00001 2.74162 208. RY*( 10) C 14 0.00001 1.94759 209. RY*( 1) H 15 0.00109 0.58590 210. RY*( 1) H 16 0.00087 0.56814 211. RY*( 1) H 17 0.00084 0.56775 212. RY*( 1) H 18 0.00087 0.56876 213. RY*( 1) H 19 0.00110 0.63027 214. RY*( 1) H 20 0.00161 0.67295 215. RY*( 1) H 21 0.00102 0.55743 216. RY*( 1) H 22 0.00081 0.56975 217. RY*( 1) H 23 0.00081 0.56975 218. RY*( 1) H 24 0.00102 0.55743 219. RY*( 1) H 25 0.00161 0.67295 220. RY*( 1) C 26 0.00558 1.22342 221. RY*( 2) C 26 0.00515 1.23576 222. RY*( 3) C 26 0.00221 0.88863 223. RY*( 4) C 26 0.00065 1.94649 224. RY*( 5) C 26 0.00057 1.08900 225. RY*( 6) C 26 0.00018 2.46677 226. RY*( 7) C 26 0.00014 1.86624 227. RY*( 8) C 26 0.00007 2.99629 228. RY*( 9) C 26 0.00005 3.10842 229. RY*( 10) C 26 0.00001 2.76993 230. RY*( 1) C 27 0.00462 1.29406 231. RY*( 2) C 27 0.00241 0.81948 232. RY*( 3) C 27 0.00060 1.93283 233. RY*( 4) C 27 0.00048 0.73675 234. RY*( 5) C 27 0.00029 1.10944 235. RY*( 6) C 27 0.00009 2.39220 236. RY*( 7) C 27 0.00005 3.55954 237. RY*( 8) C 27 0.00003 2.18323 238. RY*( 9) C 27 0.00001 2.68435 239. RY*( 10) C 27 0.00002 2.08235 240. RY*( 1) C 28 0.00491 1.27789 241. RY*( 2) C 28 0.00295 0.71901 242. RY*( 3) C 28 0.00065 1.89753 243. RY*( 4) C 28 0.00041 0.78671 244. RY*( 5) C 28 0.00027 1.15278 245. RY*( 6) C 28 0.00010 2.37097 246. RY*( 7) C 28 0.00005 3.42406 247. RY*( 8) C 28 0.00001 2.24345 248. RY*( 9) C 28 0.00001 2.77219 249. RY*( 10) C 28 0.00000 1.86251 250. RY*( 1) C 29 0.00470 1.28309 251. RY*( 2) C 29 0.00268 0.71063 252. RY*( 3) C 29 0.00061 1.87273 253. RY*( 4) C 29 0.00048 0.79525 254. RY*( 5) C 29 0.00022 1.13160 255. RY*( 6) C 29 0.00010 2.37230 256. RY*( 7) C 29 0.00005 3.42982 257. RY*( 8) C 29 0.00001 2.13438 258. RY*( 9) C 29 0.00000 2.35365 259. RY*( 10) C 29 0.00001 2.39284 260. RY*( 1) C 30 0.00483 1.27896 261. RY*( 2) C 30 0.00292 0.71608 262. RY*( 3) C 30 0.00064 1.95344 263. RY*( 4) C 30 0.00040 0.73280 264. RY*( 5) C 30 0.00026 1.14886 265. RY*( 6) C 30 0.00010 2.37248 266. RY*( 7) C 30 0.00005 3.43392 267. RY*( 8) C 30 0.00001 2.30611 268. RY*( 9) C 30 0.00001 2.62448 269. RY*( 10) C 30 0.00001 1.93288 270. RY*( 1) C 31 0.00494 1.29675 271. RY*( 2) C 31 0.00240 0.79596 272. RY*( 3) C 31 0.00064 1.74598 273. RY*( 4) C 31 0.00047 0.92042 274. RY*( 5) C 31 0.00027 1.10396 275. RY*( 6) C 31 0.00009 2.39923 276. RY*( 7) C 31 0.00005 3.39259 277. RY*( 8) C 31 0.00002 2.37582 278. RY*( 9) C 31 0.00001 2.74162 279. RY*( 10) C 31 0.00001 1.94759 280. RY*( 1) H 32 0.00109 0.58590 281. RY*( 1) H 33 0.00087 0.56814 282. RY*( 1) H 34 0.00084 0.56775 283. RY*( 1) H 35 0.00087 0.56876 284. RY*( 1) H 36 0.00110 0.63027 285. BD*( 1) C 1 - C 2 0.02350 0.41603 286. BD*( 1) C 1 - C 8 0.03621 0.29847 287. BD*( 1) C 1 - H 25 0.01859 0.45892 288. BD*( 1) C 1 - C 26 0.03067 0.44792 289. BD*( 1) C 2 - C 3 0.02970 0.60378 290. BD*( 2) C 2 - C 3 0.33839 0.05138 300(v),295(v),321(r),288(v) 287(v),91(g) 291. BD*( 1) C 2 - C 7 0.02130 0.58560 292. BD*( 1) C 3 - C 4 0.01420 0.57605 293. BD*( 1) C 3 - H 24 0.01439 0.47575 294. BD*( 1) C 4 - C 5 0.01497 0.57697 295. BD*( 2) C 4 - C 5 0.33813 0.03869 290(v),300(v),102(g),112(g) 296. BD*( 1) C 4 - H 23 0.01138 0.48056 297. BD*( 1) C 5 - C 6 0.01420 0.57605 298. BD*( 1) C 5 - H 22 0.01138 0.48056 299. BD*( 1) C 6 - C 7 0.02970 0.60378 300. BD*( 2) C 6 - C 7 0.33839 0.05138 290(v),295(v),307(r),303(v) 304(v),121(g) 301. BD*( 1) C 6 - H 21 0.01439 0.47575 302. BD*( 1) C 7 - C 8 0.02350 0.41603 303. BD*( 1) C 8 - C 9 0.03067 0.44792 304. BD*( 1) C 8 - H 20 0.01859 0.45892 305. BD*( 1) C 9 - C 10 0.02365 0.58536 306. BD*( 1) C 9 - C 14 0.02173 0.58639 307. BD*( 2) C 9 - C 14 0.35063 0.04844 321(r),309(v),314(v),300(r) 286(v),202(g),201(g),162(v) 308. BD*( 1) C 10 - C 11 0.01458 0.59426 309. BD*( 2) C 10 - C 11 0.32630 0.04502 323(r),314(v),307(v),162(g) 172(g),182(v),171(g) 310. BD*( 1) C 10 - H 19 0.01351 0.48316 311. BD*( 1) C 11 - C 12 0.01578 0.58866 312. BD*( 1) C 11 - H 18 0.01221 0.48075 313. BD*( 1) C 12 - C 13 0.01571 0.58902 314. BD*( 2) C 12 - C 13 0.33610 0.04378 328(r),309(v),307(v),192(g) 182(g),181(g),202(v) 315. BD*( 1) C 12 - H 17 0.01224 0.48123 316. BD*( 1) C 13 - C 14 0.01447 0.59269 317. BD*( 1) C 13 - H 16 0.01214 0.48041 318. BD*( 1) C 14 - H 15 0.01309 0.47681 319. BD*( 1) C 26 - C 27 0.02365 0.58536 320. BD*( 1) C 26 - C 31 0.02173 0.58639 321. BD*( 2) C 26 - C 31 0.35063 0.04844 307(r),323(v),328(v),290(r) 286(v),273(g),272(g),233(v) 322. BD*( 1) C 27 - C 28 0.01458 0.59426 323. BD*( 2) C 27 - C 28 0.32630 0.04502 309(r),328(v),321(v),233(g) 243(g),253(v),242(g) 324. BD*( 1) C 27 - H 36 0.01351 0.48316 325. BD*( 1) C 28 - C 29 0.01578 0.58866 326. BD*( 1) C 28 - H 35 0.01221 0.48075 327. BD*( 1) C 29 - C 30 0.01571 0.58902 328. BD*( 2) C 29 - C 30 0.33610 0.04378 314(r),323(v),321(v),263(g) 253(g),252(g),273(v) 329. BD*( 1) C 29 - H 34 0.01224 0.48123 330. BD*( 1) C 30 - C 31 0.01447 0.59269 331. BD*( 1) C 30 - H 33 0.01214 0.48041 332. BD*( 1) C 31 - H 32 0.01309 0.47681 ------------------------------- Total Lewis 132.04049 ( 97.0886%) Valence non-Lewis 3.73652 ( 2.7474%) Rydberg non-Lewis 0.22299 ( 0.1640%) ------------------------------- Total unit 1 136.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-47\SP\RB3LYP\6-31G(d)\C20H16\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C20H16\\0,1\C\C,1,1.525082697\C,2,1.388879112,1,143.3819332\C,3,1.40 3625302,2,115.9653996,1,-177.3448592,0\C,4,1.403211108,3,121.6930889,2 ,-0.02010612,0\C,5,1.403625302,4,121.6930889,3,-0.47631653,0\C,6,1.388 879112,5,115.9653996,4,-0.02010612,0\C,1,1.622174765,2,85.63186752,3,- 178.0515535,0\C,8,1.507458984,1,117.3763288,2,-125.4080514,0\C,9,1.402 552662,8,121.5548781,1,75.81114358,0\C,10,1.395011069,9,120.7803857,8, -177.7924372,0\C,11,1.396381479,10,120.2641145,9,-0.01421232,0\C,12,1. 395953207,11,119.5096992,10,-0.09499095,0\C,9,1.402237629,8,120.024232 8,1,-102.1377552,0\H,14,1.087873641,9,119.2751203,8,-2.26337204,0\H,13 ,1.08705239,14,119.7684325,9,179.851233,0\H,12,1.086791688,13,120.2426 847,14,179.7160127,0\H,11,1.087112342,10,119.6813529,9,-179.7600698,0\ H,10,1.086980334,9,119.3982825,8,2.76464747,0\H,8,1.096578947,1,109.28 91692,2,109.0028646,0\H,6,1.086948134,5,120.9925434,4,-179.7411654,0\H ,5,1.087177957,4,118.9224918,3,179.7157011,0\H,4,1.087177957,5,118.922 4918,6,179.7157011,0\H,3,1.086948134,4,120.9925434,5,-179.7411654,0\H, 1,1.096578947,2,112.2343501,3,72.88075095,0\C,1,1.507458984,2,120.5980 984,3,-58.67133109,0\C,26,1.402552662,1,121.5548781,2,-26.11049652,0\C ,27,1.395011069,26,120.7803857,1,-177.7924372,0\C,28,1.396381479,27,12 0.2641145,26,-0.01421232,0\C,29,1.395953207,28,119.5096992,27,-0.09499 095,0\C,30,1.395165207,29,120.0964168,28,0.02559969,0\H,31,1.087873641 ,30,119.7660594,29,-179.8279514,0\H,30,1.08705239,29,120.1344535,28,-1 79.6699654,0\H,29,1.086791688,28,120.2468882,27,-179.7853907,0\H,28,1. 087112342,27,119.6813529,26,-179.7600698,0\H,27,1.086980334,26,119.398 2825,1,2.76464747,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-771.736268 8\RMSD=3.404e-09\Dipole=0.0006008,-0.0002326,0.0079638\Quadrupole=-2.7 2786,-0.2336984,2.9615585,1.9382222,0.4891268,-0.2408401\PG=C02 [X(C20 H16)]\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 4 minutes 39.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 39.5 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:49:09 2019.