Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610655/Gau-19081.inp" -scrdir="/scratch/webmo-5066/610655/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19082. 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 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 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 H 12 B16 13 A15 14 D14 0 H 11 B17 12 A16 13 D15 0 H 10 B18 9 A17 14 D16 0 H 8 B19 5 A18 6 D17 0 C 4 B20 3 A19 2 D18 0 C 21 B21 4 A20 3 D19 0 C 22 B22 21 A21 4 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 C 25 B25 24 A24 23 D23 0 C 22 B26 23 A25 24 D24 0 H 27 B27 22 A26 23 D25 0 H 26 B28 27 A27 22 D26 0 H 25 B29 26 A28 27 D27 0 H 24 B30 23 A29 22 D28 0 H 23 B31 22 A30 27 D29 0 H 21 B32 4 A31 3 D30 0 H 3 B33 2 A32 1 D31 0 H 2 B34 1 A33 6 D32 0 H 1 B35 2 A34 3 D33 0 Variables: B1 1.43567 B2 1.35576 B3 1.45283 B4 1.51131 B5 1.35576 B6 1.07817 B7 1.37882 B8 1.46198 B9 1.41556 B10 1.39219 B11 1.39604 B12 1.39596 B13 1.41875 B14 1.0874 B15 1.08685 B16 1.08637 B17 1.08701 B18 1.08025 B19 1.08437 B20 1.37882 B21 1.46198 B22 1.41556 B23 1.39219 B24 1.39604 B25 1.39596 B26 1.41875 B27 1.0874 B28 1.08685 B29 1.08637 B30 1.08701 B31 1.08025 B32 1.08437 B33 1.07817 B34 1.08664 B35 1.08664 A1 120.22817 A2 123.42695 A3 116.34487 A4 120.22817 A5 118.09155 A6 122.08978 A7 136.01967 A8 128.93022 A9 121.43746 A10 121.09033 A11 118.8597 A12 116.02778 A13 118.50394 A14 119.62439 A15 120.62829 A16 119.92546 A17 121.32416 A18 114.87594 A19 122.08978 A20 136.01967 A21 128.93022 A22 121.43746 A23 121.09033 A24 118.8597 A25 116.02778 A26 118.50394 A27 119.62439 A28 120.62829 A29 118.98421 A30 121.32416 A31 114.87594 A32 118.09155 A33 119.67276 A34 119.67276 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 0. D8 180. D9 0. D10 0. D11 0. D12 180. D13 180. D14 180. D15 180. D16 180. D17 180. D18 180. D19 0. D20 0. D21 180. D22 0. D23 0. D24 0. D25 180. D26 180. D27 180. D28 180. D29 180. D30 180. D31 180. D32 180. D33 180. 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 1.435666 3 6 0 1.171413 0.000000 2.118216 4 6 0 2.473355 0.000000 1.473487 5 6 0 2.473355 0.000000 -0.037821 6 6 0 1.171413 0.000000 -0.682550 7 1 0 1.131216 0.000000 -1.759972 8 6 0 3.648167 0.000000 -0.759591 9 6 0 4.013089 0.000000 -2.175294 10 6 0 3.168791 0.000000 -3.311502 11 6 0 3.689123 0.000000 -4.602801 12 6 0 5.067429 0.000000 -4.824637 13 6 0 5.926924 0.000000 -3.724650 14 6 0 5.407680 0.000000 -2.435974 15 1 0 6.093353 0.000000 -1.592001 16 1 0 7.004025 0.000000 -3.869868 17 1 0 5.463270 0.000000 -5.836327 18 1 0 3.004031 0.000000 -5.446748 19 1 0 2.093142 0.000000 -3.211882 20 1 0 4.551795 0.000000 -0.160160 21 6 0 3.648167 0.000000 2.195257 22 6 0 4.013089 0.000000 3.610960 23 6 0 3.168791 0.000000 4.747168 24 6 0 3.689123 0.000000 6.038467 25 6 0 5.067429 0.000000 6.260303 26 6 0 5.926924 0.000000 5.160316 27 6 0 5.407680 0.000000 3.871640 28 1 0 6.093353 0.000000 3.027667 29 1 0 7.004025 0.000000 5.305534 30 1 0 5.463270 0.000000 7.271993 31 1 0 3.004031 0.000000 6.882414 32 1 0 2.093142 0.000000 4.647548 33 1 0 4.551795 0.000000 1.595826 34 1 0 1.131216 0.000000 3.195638 35 1 0 -0.944143 0.000000 1.973601 36 1 0 -0.944143 0.000000 -0.537935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435666 0.000000 3 C 2.420547 1.355759 0.000000 4 C 2.879001 2.473644 1.452835 0.000000 5 C 2.473644 2.879001 2.518640 1.511308 0.000000 6 C 1.355759 2.420547 2.800766 2.518640 1.452835 7 H 2.092164 3.389949 3.878396 3.500942 2.183378 8 C 3.726406 4.257731 3.796852 2.523256 1.378817 9 C 4.564733 5.398510 5.148723 3.960351 2.634307 10 C 4.583370 5.707612 5.785443 4.835261 3.346733 11 C 5.898763 7.076207 7.177112 6.196722 4.724101 12 C 6.996853 8.054206 7.961291 6.811431 5.444523 13 C 7.000103 7.858581 7.533523 6.240815 5.051717 14 C 5.931018 6.650759 6.219856 4.888164 3.789644 15 H 6.297890 6.804096 6.163700 4.743585 3.939525 16 H 8.002015 8.786641 8.359217 7.005599 5.933932 17 H 7.994375 9.095559 9.038517 7.897656 6.523976 18 H 6.220230 7.509449 7.783776 6.940553 5.434897 19 H 3.833723 5.097151 5.409208 4.700771 3.196752 20 H 4.554612 4.823432 4.076516 2.643618 2.082037 21 C 4.257731 3.726406 2.477952 1.378817 2.523256 22 C 5.398510 4.564733 3.209892 2.634307 3.960351 23 C 5.707612 4.583370 3.301652 3.346733 4.835261 24 C 7.076207 5.898763 4.659102 4.724101 6.196722 25 C 8.054206 6.996853 5.686460 5.444523 6.811431 26 C 7.858581 7.000103 5.645286 5.051717 6.240815 27 C 6.650759 5.931018 4.584807 3.789644 4.888164 28 H 6.804096 6.297890 5.005257 3.939525 4.743585 29 H 8.786641 8.002015 6.646680 5.933932 7.005599 30 H 9.095559 7.994375 6.706821 6.523976 7.897656 31 H 7.509449 6.220230 5.104515 5.434897 6.940553 32 H 5.097151 3.833723 2.692045 3.196752 4.700771 33 H 4.823432 4.554612 3.420508 2.082037 2.643618 34 H 3.389949 2.092164 1.078172 2.183378 3.500942 35 H 2.187809 1.086637 2.120493 3.453897 3.965490 36 H 1.086637 2.187809 3.395691 3.965490 3.453897 6 7 8 9 10 6 C 0.000000 7 H 1.078172 0.000000 8 C 2.477952 2.708469 0.000000 9 C 3.209892 2.911646 1.461979 0.000000 10 C 3.301652 2.561046 2.596546 1.415559 0.000000 11 C 4.659102 3.824208 3.843428 2.449029 1.392192 12 C 5.686460 4.988581 4.305683 2.851430 2.427839 13 C 5.645286 5.182545 3.739560 2.462370 2.788905 14 C 4.584807 4.329564 2.430256 1.418745 2.403991 15 H 5.005257 4.964979 2.582991 2.160493 3.392602 16 H 6.646680 6.240316 4.575544 3.437627 3.875667 17 H 6.706821 5.948392 5.391461 3.937790 3.411653 18 H 5.104515 4.135185 4.731210 3.423538 2.141593 19 H 2.692045 1.741650 2.903762 2.181905 1.080252 20 H 3.420508 3.776210 1.084371 2.085898 3.441461 21 C 3.796852 4.688164 2.954848 4.385759 5.527585 22 C 5.148723 6.095252 4.385759 5.786254 6.973759 23 C 5.785443 6.818694 5.527585 6.973759 8.058670 24 C 7.177112 8.207225 6.798181 8.220147 9.364436 25 C 7.961291 8.934125 7.161928 8.501231 9.758293 26 C 7.533523 8.419573 6.343346 7.581157 8.909489 27 C 6.219856 7.071294 4.954209 6.205666 7.523972 28 H 6.163700 6.895237 4.508021 5.603419 6.981270 29 H 8.359217 9.187560 6.931632 8.056580 9.431984 30 H 9.038517 10.017139 8.234133 9.557942 10.829358 31 H 7.783776 8.842979 7.669104 9.113741 10.195247 32 H 5.409208 6.479322 5.626300 7.087832 8.031407 33 H 4.076516 4.791841 2.522803 3.809403 5.098487 34 H 3.878396 4.955610 4.688164 6.095252 6.818694 35 H 3.395691 4.271614 5.344123 6.464324 6.696905 36 H 2.120493 2.408421 4.597656 5.220641 4.960736 11 12 13 14 15 11 C 0.000000 12 C 1.396044 0.000000 13 C 2.403935 1.395960 0.000000 14 C 2.765606 2.412775 1.389352 0.000000 15 H 3.852952 3.391527 2.139133 1.087400 0.000000 16 H 3.394962 2.159164 1.086846 2.145779 2.453162 17 H 2.160829 1.086373 2.161979 3.400807 4.290840 18 H 1.087013 2.155141 3.392481 3.852569 4.939938 19 H 2.117029 3.383395 3.867921 3.404144 4.315751 20 H 4.525623 4.692891 3.820546 2.431433 2.103941 21 C 6.798181 7.161928 6.343346 4.954209 4.508021 22 C 8.220147 8.501231 7.581157 6.205666 5.603419 23 C 9.364436 9.758293 8.909489 7.523972 6.981270 24 C 10.641268 10.950194 10.016297 8.646941 8.000273 25 C 10.950194 11.084940 10.021877 8.702931 7.919040 26 C 10.016297 10.021877 8.884966 7.614016 6.754368 27 C 8.646941 8.702931 7.614016 6.307614 5.506498 28 H 8.000273 7.919040 6.754368 5.506498 4.619668 29 H 10.448142 10.313621 9.094194 7.904383 6.957393 30 H 12.006595 12.103105 11.006413 9.708126 8.886360 31 H 11.505630 11.887500 11.002414 9.623403 9.019957 32 H 9.387018 9.928176 9.208235 7.820642 7.411724 33 H 6.258369 6.441135 5.495311 4.121644 3.540994 34 H 8.207225 8.934125 8.419573 7.071294 6.895237 35 H 8.044639 9.074968 8.926457 7.732400 7.889225 36 H 6.163626 7.383415 7.574082 6.629344 7.115996 16 17 18 19 20 16 H 0.000000 17 H 2.498177 0.000000 18 H 4.299593 2.489905 0.000000 19 H 4.954767 4.271472 2.413368 0.000000 20 H 4.446950 5.748883 5.508501 3.918926 0.000000 21 C 6.931632 8.234133 7.669104 5.626300 2.522803 22 C 8.056580 9.557942 9.113741 7.087832 3.809403 23 C 9.431984 10.829358 10.195247 8.031407 5.098487 24 C 10.448142 12.006595 11.505630 9.387018 6.258369 25 C 10.313621 12.103105 11.887500 9.928176 6.441135 26 C 9.094194 11.006413 11.002414 9.208235 5.495311 27 C 7.904383 9.708126 9.623403 7.820642 4.121644 28 H 6.957393 8.886360 9.019957 7.411724 3.540994 29 H 9.175402 11.247888 11.472206 9.831742 5.990596 30 H 11.247888 13.108320 12.954313 11.012239 7.487836 31 H 11.472206 12.954313 12.329162 10.135311 7.210646 32 H 9.831742 11.012239 10.135311 7.859430 5.399910 33 H 5.990596 7.487836 7.210646 5.399910 1.755986 34 H 9.187560 10.017139 8.842979 6.479322 4.791841 35 H 9.865065 10.101976 8.405335 6.009520 5.895615 36 H 8.618303 8.314319 6.299565 4.046615 5.508906 21 22 23 24 25 21 C 0.000000 22 C 1.461979 0.000000 23 C 2.596546 1.415559 0.000000 24 C 3.843428 2.449029 1.392192 0.000000 25 C 4.305683 2.851430 2.427839 1.396044 0.000000 26 C 3.739560 2.462370 2.788905 2.403935 1.395960 27 C 2.430256 1.418745 2.403991 2.765606 2.412775 28 H 2.582991 2.160493 3.392602 3.852952 3.391527 29 H 4.575544 3.437627 3.875667 3.394962 2.159164 30 H 5.391461 3.937790 3.411653 2.160829 1.086373 31 H 4.731210 3.423538 2.141593 1.087013 2.155141 32 H 2.903762 2.181905 1.080252 2.117029 3.383395 33 H 1.084371 2.085898 3.441461 4.525623 4.692891 34 H 2.708469 2.911646 2.561046 3.824208 4.988581 35 H 4.597656 5.220641 4.960736 6.163626 7.383415 36 H 5.344123 6.464324 6.696905 8.044639 9.074968 26 27 28 29 30 26 C 0.000000 27 C 1.389352 0.000000 28 H 2.139133 1.087400 0.000000 29 H 1.086846 2.145779 2.453162 0.000000 30 H 2.161979 3.400807 4.290840 2.498177 0.000000 31 H 3.392481 3.852569 4.939938 4.299593 2.489905 32 H 3.867921 3.404144 4.315751 4.954767 4.271472 33 H 3.820546 2.431433 2.103941 4.446950 5.748883 34 H 5.182545 4.329564 4.964979 6.240316 5.948392 35 H 7.574082 6.629344 7.115996 8.618303 8.314319 36 H 8.926457 7.732400 7.889225 9.865065 10.101976 31 32 33 34 35 31 H 0.000000 32 H 2.413368 0.000000 33 H 5.508501 3.918926 0.000000 34 H 4.135185 1.741650 3.776210 0.000000 35 H 6.299565 4.046615 5.508906 2.408421 0.000000 36 H 8.405335 6.009520 5.895615 4.271614 2.511536 36 36 H 0.000000 Stoichiometry C20H16 Framework group C2V[SGV(C20H16)] Deg. of freedom 35 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.717833 3.467537 2 6 0 -0.000000 -0.717833 3.467537 3 6 0 0.000000 -1.400383 2.296124 4 6 0 0.000000 -0.755654 0.994182 5 6 0 0.000000 0.755654 0.994182 6 6 0 0.000000 1.400383 2.296124 7 1 0 0.000000 2.477805 2.336321 8 6 0 0.000000 1.477424 -0.180630 9 6 0 0.000000 2.893127 -0.545552 10 6 0 0.000000 4.029335 0.298746 11 6 0 0.000000 5.320634 -0.221586 12 6 0 0.000000 5.542470 -1.599892 13 6 0 0.000000 4.442483 -2.459387 14 6 0 0.000000 3.153807 -1.940143 15 1 0 0.000000 2.309834 -2.625816 16 1 0 0.000000 4.587701 -3.536488 17 1 0 0.000000 6.554160 -1.995733 18 1 0 0.000000 6.164581 0.463506 19 1 0 0.000000 3.929715 1.374395 20 1 0 0.000000 0.877993 -1.084258 21 6 0 -0.000000 -1.477424 -0.180630 22 6 0 -0.000000 -2.893127 -0.545552 23 6 0 -0.000000 -4.029335 0.298746 24 6 0 -0.000000 -5.320634 -0.221586 25 6 0 -0.000000 -5.542470 -1.599892 26 6 0 -0.000000 -4.442483 -2.459387 27 6 0 -0.000000 -3.153807 -1.940143 28 1 0 -0.000000 -2.309834 -2.625816 29 1 0 -0.000000 -4.587701 -3.536488 30 1 0 -0.000000 -6.554160 -1.995733 31 1 0 -0.000000 -6.164581 0.463506 32 1 0 -0.000000 -3.929715 1.374395 33 1 0 -0.000000 -0.877993 -1.084258 34 1 0 -0.000000 -2.477805 2.336321 35 1 0 0.000000 -1.255768 4.411680 36 1 0 0.000000 1.255768 4.411680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5938783 0.1625167 0.1275989 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 23 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 24 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 25 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 26 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 27 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 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 126 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 40 symmetry adapted cartesian basis functions of B1 symmetry. There are 126 symmetry adapted cartesian basis functions of B2 symmetry. There are 126 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 40 symmetry adapted basis functions of B1 symmetry. There are 126 symmetry adapted basis functions of B2 symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1284.4185547096 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= 3.09D-04 NBF= 126 40 40 126 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 126 40 40 126 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 (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A2) (B1) (B1) (A2) (B1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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) = -771.711236459 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.20593 -10.20569 -10.20445 -10.20445 -10.19256 Alpha occ. eigenvalues -- -10.19255 -10.19119 -10.19119 -10.19088 -10.19088 Alpha occ. eigenvalues -- -10.19068 -10.19067 -10.19040 -10.19040 -10.19022 Alpha occ. eigenvalues -- -10.18988 -10.18988 -10.18983 -10.18780 -10.18780 Alpha occ. eigenvalues -- -0.86258 -0.85556 -0.84656 -0.79001 -0.78449 Alpha occ. eigenvalues -- -0.74796 -0.74608 -0.74371 -0.74108 -0.68726 Alpha occ. eigenvalues -- -0.65850 -0.61412 -0.61005 -0.60179 -0.59786 Alpha occ. eigenvalues -- -0.57088 -0.55397 -0.51685 -0.51594 -0.49916 Alpha occ. eigenvalues -- -0.48277 -0.46597 -0.46013 -0.44722 -0.44561 Alpha occ. eigenvalues -- -0.44343 -0.42124 -0.41968 -0.41109 -0.40668 Alpha occ. eigenvalues -- -0.39659 -0.38983 -0.38292 -0.37079 -0.36322 Alpha occ. eigenvalues -- -0.35918 -0.35167 -0.34760 -0.34329 -0.32895 Alpha occ. eigenvalues -- -0.31721 -0.29714 -0.29663 -0.25201 -0.25098 Alpha occ. eigenvalues -- -0.24917 -0.24512 -0.17182 Alpha virt. eigenvalues -- -0.08607 -0.00899 -0.00249 0.00137 0.00354 Alpha virt. eigenvalues -- 0.06113 0.06311 0.07918 0.09127 0.09147 Alpha virt. eigenvalues -- 0.11634 0.12020 0.14496 0.14886 0.15712 Alpha virt. eigenvalues -- 0.16403 0.16481 0.17035 0.17497 0.17715 Alpha virt. eigenvalues -- 0.18384 0.19500 0.19846 0.20524 0.22907 Alpha virt. eigenvalues -- 0.25359 0.27208 0.28141 0.28322 0.28561 Alpha virt. eigenvalues -- 0.30464 0.30526 0.31073 0.32299 0.32681 Alpha virt. eigenvalues -- 0.33512 0.35233 0.37884 0.40190 0.41276 Alpha virt. eigenvalues -- 0.46348 0.46751 0.47440 0.47918 0.50046 Alpha virt. eigenvalues -- 0.50562 0.51752 0.53118 0.54359 0.55175 Alpha virt. eigenvalues -- 0.55201 0.55486 0.55625 0.55997 0.56156 Alpha virt. eigenvalues -- 0.56263 0.57372 0.57683 0.57990 0.58432 Alpha virt. eigenvalues -- 0.59228 0.59408 0.59945 0.60409 0.60972 Alpha virt. eigenvalues -- 0.61178 0.61774 0.61795 0.62134 0.62364 Alpha virt. eigenvalues -- 0.62406 0.62830 0.63533 0.63808 0.63992 Alpha virt. eigenvalues -- 0.65307 0.65788 0.66301 0.66359 0.68105 Alpha virt. eigenvalues -- 0.69245 0.71775 0.74330 0.74480 0.77010 Alpha virt. eigenvalues -- 0.79492 0.80645 0.81473 0.82726 0.83400 Alpha virt. eigenvalues -- 0.83809 0.84054 0.84075 0.84476 0.85025 Alpha virt. eigenvalues -- 0.85334 0.87956 0.88044 0.89228 0.90777 Alpha virt. eigenvalues -- 0.90779 0.91452 0.93593 0.94387 0.95258 Alpha virt. eigenvalues -- 0.96848 0.96850 0.98087 0.99922 1.00186 Alpha virt. eigenvalues -- 1.01151 1.03010 1.03539 1.05076 1.07417 Alpha virt. eigenvalues -- 1.10288 1.10546 1.12055 1.12076 1.14219 Alpha virt. eigenvalues -- 1.15571 1.17176 1.17376 1.18455 1.20641 Alpha virt. eigenvalues -- 1.20914 1.21939 1.24405 1.24443 1.25176 Alpha virt. eigenvalues -- 1.25522 1.28062 1.30493 1.32718 1.35650 Alpha virt. eigenvalues -- 1.37500 1.38178 1.41567 1.42715 1.44147 Alpha virt. eigenvalues -- 1.44241 1.44596 1.44917 1.46333 1.46638 Alpha virt. eigenvalues -- 1.47558 1.48903 1.49157 1.49217 1.50083 Alpha virt. eigenvalues -- 1.50500 1.50899 1.50964 1.51471 1.51888 Alpha virt. eigenvalues -- 1.52215 1.58301 1.58766 1.71297 1.73076 Alpha virt. eigenvalues -- 1.75285 1.77599 1.79563 1.79617 1.80792 Alpha virt. eigenvalues -- 1.83256 1.83583 1.84797 1.89500 1.90339 Alpha virt. eigenvalues -- 1.90711 1.91288 1.91401 1.91657 1.92400 Alpha virt. eigenvalues -- 1.95241 1.96343 1.96512 1.99160 2.00029 Alpha virt. eigenvalues -- 2.00645 2.01607 2.01836 2.04664 2.04696 Alpha virt. eigenvalues -- 2.09990 2.12159 2.12739 2.13580 2.13599 Alpha virt. eigenvalues -- 2.13973 2.14433 2.16418 2.16887 2.17547 Alpha virt. eigenvalues -- 2.17713 2.18510 2.23001 2.25192 2.25640 Alpha virt. eigenvalues -- 2.28128 2.29772 2.31348 2.31846 2.32077 Alpha virt. eigenvalues -- 2.32884 2.33689 2.35294 2.39592 2.42055 Alpha virt. eigenvalues -- 2.45651 2.51521 2.53131 2.56767 2.57736 Alpha virt. eigenvalues -- 2.58607 2.59756 2.61627 2.63258 2.65278 Alpha virt. eigenvalues -- 2.65649 2.67415 2.67833 2.68664 2.71049 Alpha virt. eigenvalues -- 2.72327 2.74019 2.76895 2.77217 2.77301 Alpha virt. eigenvalues -- 2.77399 2.81020 2.81563 2.82643 2.88105 Alpha virt. eigenvalues -- 2.95192 3.00612 3.01450 3.16176 3.20792 Alpha virt. eigenvalues -- 3.28848 3.41143 3.41183 3.43719 4.04979 Alpha virt. eigenvalues -- 4.07876 4.08929 4.10202 4.10214 4.11999 Alpha virt. eigenvalues -- 4.12060 4.12886 4.16275 4.21122 4.22523 Alpha virt. eigenvalues -- 4.33234 4.33343 4.34785 4.36604 4.45704 Alpha virt. eigenvalues -- 4.46489 4.66177 4.72594 4.80950 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -10.20593 -10.20569 -10.20445 -10.20445 -10.19256 1 1 C 1S 0.00004 -0.00030 -0.00001 0.00000 -0.00041 2 2S -0.00006 -0.00021 -0.00001 0.00000 -0.00016 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00001 0.00001 0.00000 -0.00001 0.00001 5 2PZ 0.00004 -0.00000 -0.00001 -0.00001 -0.00001 6 3S 0.00006 0.00443 0.00041 0.00014 0.00208 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00025 -0.00145 -0.00016 0.00003 -0.00073 9 3PZ 0.00013 -0.00235 -0.00023 -0.00005 -0.00121 10 4XX -0.00003 -0.00007 -0.00000 0.00000 -0.00004 11 4YY 0.00003 -0.00003 -0.00000 -0.00000 -0.00000 12 4ZZ 0.00003 -0.00005 0.00001 0.00001 0.00002 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00002 0.00001 -0.00000 0.00000 -0.00000 16 2 C 1S 0.00004 0.00030 0.00001 0.00000 0.00041 17 2S -0.00006 0.00021 0.00001 0.00000 0.00016 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00001 0.00001 0.00000 0.00001 0.00001 20 2PZ 0.00004 0.00000 0.00001 -0.00001 0.00001 21 3S 0.00006 -0.00443 -0.00041 0.00014 -0.00208 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00025 -0.00145 -0.00016 -0.00003 -0.00073 24 3PZ 0.00013 0.00235 0.00023 -0.00005 0.00121 25 4XX -0.00003 0.00007 0.00000 0.00000 0.00004 26 4YY 0.00003 0.00003 0.00000 -0.00000 0.00000 27 4ZZ 0.00003 0.00005 -0.00001 0.00001 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00002 0.00001 -0.00000 -0.00000 -0.00000 31 3 C 1S 0.00689 0.00698 0.00006 -0.00006 0.00080 32 2S 0.00006 0.00000 -0.00003 0.00000 -0.00005 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00016 -0.00016 -0.00000 0.00002 -0.00005 35 2PZ 0.00019 0.00017 -0.00001 -0.00001 -0.00004 36 3S 0.00313 0.00634 0.00050 0.00031 0.00275 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00088 0.00348 0.00065 -0.00029 0.00132 39 3PZ -0.00153 -0.00089 -0.00012 -0.00020 -0.00042 40 4XX -0.00018 -0.00021 -0.00000 -0.00000 -0.00004 41 4YY -0.00024 -0.00030 0.00002 -0.00002 -0.00005 42 4ZZ -0.00034 -0.00041 0.00002 -0.00001 -0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00010 0.00011 -0.00001 -0.00000 0.00004 46 4 C 1S 0.70174 0.70197 0.00192 -0.00159 0.01689 47 2S 0.03477 0.03534 0.00004 -0.00005 0.00121 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00017 0.00025 -0.00001 -0.00000 -0.00022 50 2PZ 0.00005 0.00004 0.00007 -0.00002 -0.00024 51 3S -0.00956 -0.01908 0.00043 -0.00099 -0.00460 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00169 -0.00321 -0.00089 0.00065 0.00207 54 3PZ -0.00027 -0.00126 -0.00147 0.00021 -0.00003 55 4XX -0.00670 -0.00640 -0.00003 0.00002 -0.00003 56 4YY -0.00687 -0.00612 -0.00001 0.00001 0.00012 57 4ZZ -0.00649 -0.00617 -0.00011 0.00009 0.00019 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00005 0.00008 0.00000 -0.00001 0.00006 61 5 C 1S 0.70174 -0.70197 -0.00192 -0.00159 -0.01689 62 2S 0.03477 -0.03534 -0.00004 -0.00005 -0.00121 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00017 0.00025 -0.00001 0.00000 -0.00022 65 2PZ 0.00005 -0.00004 -0.00007 -0.00002 0.00024 66 3S -0.00956 0.01908 -0.00043 -0.00099 0.00460 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00169 -0.00321 -0.00089 -0.00065 0.00207 69 3PZ -0.00027 0.00126 0.00147 0.00021 0.00003 70 4XX -0.00670 0.00640 0.00003 0.00002 0.00003 71 4YY -0.00687 0.00612 0.00001 0.00001 -0.00012 72 4ZZ -0.00649 0.00617 0.00011 0.00009 -0.00019 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00005 0.00008 0.00000 0.00001 0.00006 76 6 C 1S 0.00689 -0.00698 -0.00006 -0.00006 -0.00080 77 2S 0.00006 -0.00000 0.00003 0.00000 0.00005 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00016 -0.00016 -0.00000 -0.00002 -0.00005 80 2PZ 0.00019 -0.00017 0.00001 -0.00001 0.00004 81 3S 0.00313 -0.00634 -0.00050 0.00031 -0.00275 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00088 0.00348 0.00065 0.00029 0.00132 84 3PZ -0.00153 0.00089 0.00012 -0.00020 0.00042 85 4XX -0.00018 0.00021 0.00000 -0.00000 0.00004 86 4YY -0.00024 0.00030 -0.00002 -0.00002 0.00005 87 4ZZ -0.00034 0.00041 -0.00002 -0.00001 0.00003 88 4XY 0.00000 0.00000 0.00000 0.00000 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-0.000000 33 H -0.000020 0.007363 0.000960 0.000006 -0.000000 0.000000 34 H 0.000014 -0.000066 0.000001 0.000000 0.000000 0.000000 35 H -0.000222 0.000013 0.000000 -0.000000 -0.000000 0.000000 36 H -0.006298 -0.000250 -0.000003 0.000013 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000001 0.000000 0.000000 -0.000000 -0.000000 2 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 -0.000214 -0.000003 -0.000000 0.000000 -0.000000 5 C -0.000265 0.010199 0.000418 0.000002 -0.000000 -0.000001 6 C 0.000005 -0.000144 0.000003 -0.000000 0.000000 0.000009 7 H 0.000002 -0.000065 0.000000 0.000000 -0.000000 -0.000013 8 C 0.005350 -0.016857 -0.011986 -0.000166 0.000003 -0.000168 9 C -0.017979 0.489987 -0.044584 0.003532 0.000604 0.002950 10 C -0.042206 -0.062004 0.005866 0.000721 0.004880 -0.038923 11 C -0.027054 -0.046437 0.000406 0.004670 -0.042506 0.358080 12 C 0.542335 -0.032948 0.004962 -0.043544 0.358336 -0.042737 13 C 4.874545 0.517409 -0.046067 0.357681 -0.043086 0.004676 14 C 0.517409 5.032285 0.352414 -0.038446 0.004735 0.000818 15 H -0.046067 0.352414 0.604671 -0.006085 -0.000183 0.000017 16 H 0.357681 -0.038446 -0.006085 0.595988 -0.005370 -0.000193 17 H -0.043086 0.004735 -0.000183 -0.005370 0.596793 -0.005362 18 H 0.004676 0.000818 0.000017 -0.000193 -0.005362 0.595887 19 H 0.000479 0.005619 -0.000192 0.000017 -0.000190 -0.006053 20 H 0.000791 -0.014377 0.010578 -0.000022 -0.000000 0.000003 21 C -0.000001 0.000053 -0.000019 0.000000 0.000000 -0.000000 22 C 0.000000 0.000001 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 26 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000000 28 H -0.000000 -0.000001 0.000010 -0.000000 -0.000000 0.000000 29 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 33 H -0.000003 -0.000035 0.000080 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 0.000000 -0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000624 -0.000261 -0.001515 -0.000011 -0.000004 0.000000 2 C -0.000005 0.000023 0.010913 0.000452 0.000197 -0.000009 3 C 0.000002 -0.000241 -0.101896 -0.014421 0.000728 0.000184 4 C -0.000064 -0.022184 0.451614 -0.029644 -0.018383 0.000260 5 C 0.000997 -0.036675 -0.036361 0.004002 -0.000087 0.000002 6 C -0.005898 0.007579 0.015190 -0.000052 0.000007 -0.000000 7 H 0.009608 0.000039 -0.000066 0.000001 0.000000 0.000000 8 C -0.006489 0.319098 -0.046793 0.000499 -0.000021 -0.000000 9 C -0.042418 -0.052919 0.000499 -0.000009 -0.000000 -0.000000 10 C 0.347358 0.007238 -0.000021 -0.000000 -0.000000 0.000000 11 C -0.045858 -0.000182 -0.000000 -0.000000 0.000000 0.000000 12 C 0.004904 -0.000026 0.000000 0.000000 0.000000 -0.000000 13 C 0.000479 0.000791 -0.000001 0.000000 -0.000000 0.000000 14 C 0.005619 -0.014377 0.000053 0.000001 0.000000 0.000000 15 H -0.000192 0.010578 -0.000019 0.000000 0.000000 -0.000000 16 H 0.000017 -0.000022 0.000000 -0.000000 -0.000000 0.000000 17 H -0.000190 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 18 H -0.006053 0.000003 -0.000000 0.000000 -0.000000 0.000000 19 H 0.595189 -0.000092 0.000001 -0.000000 0.000000 0.000000 20 H -0.000092 0.623839 0.007363 0.000960 0.000006 -0.000000 21 C 0.000001 0.007363 5.439880 0.387052 -0.065413 0.006780 22 C -0.000000 0.000960 0.387052 4.613320 0.511867 -0.007941 23 C 0.000000 0.000006 -0.065413 0.511867 5.066194 0.511291 24 C 0.000000 -0.000000 0.006780 -0.007941 0.511291 4.870183 25 C -0.000000 0.000000 0.000493 -0.031970 -0.035554 0.545642 26 C 0.000000 -0.000003 0.005350 -0.017979 -0.042206 -0.027054 27 C 0.000000 -0.000035 -0.016857 0.489987 -0.062004 -0.046437 28 H -0.000000 0.000080 -0.011986 -0.044584 0.005866 0.000406 29 H 0.000000 0.000000 -0.000166 0.003532 0.000721 0.004670 30 H -0.000000 -0.000000 0.000003 0.000604 0.004880 -0.042506 31 H 0.000000 -0.000000 -0.000168 0.002950 -0.038923 0.358080 32 H 0.000000 0.000001 -0.006489 -0.042418 0.347358 -0.045858 33 H 0.000001 0.012208 0.319098 -0.052919 0.007238 -0.000182 34 H -0.000000 -0.000020 -0.010648 -0.000105 -0.000929 0.000640 35 H 0.000000 0.000000 -0.000250 -0.000003 0.000013 -0.000000 36 H -0.000022 0.000003 0.000013 0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 2 C 0.000000 -0.000000 -0.000001 0.000000 0.000000 -0.000000 3 C -0.000003 0.000005 -0.000144 0.000003 -0.000000 0.000000 4 C -0.000000 -0.000265 0.010199 0.000418 0.000002 -0.000000 5 C -0.000000 0.000000 -0.000214 -0.000003 -0.000000 0.000000 6 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 C 0.000000 -0.000001 0.000053 -0.000019 0.000000 0.000000 9 C 0.000000 0.000000 0.000001 0.000000 -0.000000 -0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000001 0.000010 -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 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 -0.000003 -0.000035 0.000080 0.000000 -0.000000 21 C 0.000493 0.005350 -0.016857 -0.011986 -0.000166 0.000003 22 C -0.031970 -0.017979 0.489987 -0.044584 0.003532 0.000604 23 C -0.035554 -0.042206 -0.062004 0.005866 0.000721 0.004880 24 C 0.545642 -0.027054 -0.046437 0.000406 0.004670 -0.042506 25 C 4.860474 0.542335 -0.032948 0.004962 -0.043544 0.358336 26 C 0.542335 4.874545 0.517409 -0.046067 0.357681 -0.043086 27 C -0.032948 0.517409 5.032285 0.352414 -0.038446 0.004735 28 H 0.004962 -0.046067 0.352414 0.604671 -0.006085 -0.000183 29 H -0.043544 0.357681 -0.038446 -0.006085 0.595988 -0.005370 30 H 0.358336 -0.043086 0.004735 -0.000183 -0.005370 0.596793 31 H -0.042737 0.004676 0.000818 0.000017 -0.000193 -0.005362 32 H 0.004904 0.000479 0.005619 -0.000192 0.000017 -0.000190 33 H -0.000026 0.000791 -0.014377 0.010578 -0.000022 -0.000000 34 H -0.000008 0.000002 -0.000065 0.000000 0.000000 -0.000000 35 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 31 32 33 34 35 36 1 C -0.000000 -0.000005 0.000023 0.005364 -0.041395 0.356438 2 C -0.000000 0.000624 -0.000261 -0.046948 0.356438 -0.041395 3 C 0.000009 -0.005898 0.007579 0.351591 -0.036778 0.004291 4 C -0.000001 0.000997 -0.036675 -0.044146 0.002860 0.000921 5 C -0.000000 -0.000064 -0.022184 0.004439 0.000921 0.002860 6 C 0.000000 0.000002 -0.000241 0.000201 0.004291 -0.036778 7 H -0.000000 -0.000000 -0.000020 0.000014 -0.000222 -0.006298 8 C -0.000000 0.000001 0.007363 -0.000066 0.000013 -0.000250 9 C 0.000000 -0.000000 0.000960 0.000001 0.000000 -0.000003 10 C -0.000000 0.000000 0.000006 0.000000 -0.000000 0.000013 11 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 0.000000 -0.000003 0.000000 -0.000000 0.000000 14 C -0.000000 0.000000 -0.000035 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 0.000080 -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 0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000022 20 H -0.000000 0.000001 0.012208 -0.000020 0.000000 0.000003 21 C -0.000168 -0.006489 0.319098 -0.010648 -0.000250 0.000013 22 C 0.002950 -0.042418 -0.052919 -0.000105 -0.000003 0.000000 23 C -0.038923 0.347358 0.007238 -0.000929 0.000013 -0.000000 24 C 0.358080 -0.045858 -0.000182 0.000640 -0.000000 -0.000000 25 C -0.042737 0.004904 -0.000026 -0.000008 0.000000 0.000000 26 C 0.004676 0.000479 0.000791 0.000002 0.000000 -0.000000 27 C 0.000818 0.005619 -0.014377 -0.000065 0.000000 0.000000 28 H 0.000017 -0.000192 0.010578 0.000000 -0.000000 0.000000 29 H -0.000193 0.000017 -0.000022 0.000000 -0.000000 0.000000 30 H -0.005362 -0.000190 -0.000000 -0.000000 -0.000000 -0.000000 31 H 0.595887 -0.006053 0.000003 -0.000013 0.000000 -0.000000 32 H -0.006053 0.595189 -0.000092 0.009608 -0.000022 0.000000 33 H 0.000003 -0.000092 0.623839 0.000039 0.000003 0.000000 34 H -0.000013 0.009608 0.000039 0.603765 -0.006298 -0.000222 35 H 0.000000 -0.000022 0.000003 -0.006298 0.593636 -0.004068 36 H -0.000000 0.000000 0.000000 -0.000222 -0.004068 0.593636 Mulliken charges: 1 1 C -0.135564 2 C -0.135564 3 C -0.174780 4 C 0.141488 5 C 0.141488 6 C -0.174780 7 H 0.133803 8 C -0.345655 9 C 0.226829 10 C -0.192842 11 C -0.128153 12 C -0.130357 13 C -0.126612 14 C -0.201990 15 H 0.129692 16 H 0.131217 17 H 0.131347 18 H 0.131011 19 H 0.142480 20 H 0.137227 21 C -0.345655 22 C 0.226829 23 C -0.192842 24 C -0.128153 25 C -0.130357 26 C -0.126612 27 C -0.201990 28 H 0.129692 29 H 0.131217 30 H 0.131347 31 H 0.131011 32 H 0.142480 33 H 0.137227 34 H 0.133803 35 H 0.130859 36 H 0.130859 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004705 2 C -0.004705 3 C -0.040977 4 C 0.141488 5 C 0.141488 6 C -0.040977 8 C -0.208428 9 C 0.226829 10 C -0.050362 11 C 0.002858 12 C 0.000990 13 C 0.004605 14 C -0.072298 21 C -0.208428 22 C 0.226829 23 C -0.050362 24 C 0.002858 25 C 0.000990 26 C 0.004605 27 C -0.072298 Electronic spatial extent (au): = 7960.8723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0862 Tot= 0.0862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.4454 YY= -98.9979 ZZ= -100.7696 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3744 YY= 9.0731 ZZ= 7.3014 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 3.0818 XYY= 0.0000 XXY= -0.0000 XXZ= 0.1415 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.6134 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.2161 YYYY= -7538.6090 ZZZZ= -2214.8363 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1580.3260 XXZZ= -472.8914 YYZZ= -1638.3393 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.284418554710D+03 E-N=-4.354733444567D+03 KE= 7.641219440998D+02 Symmetry A1 KE= 3.734961647388D+02 Symmetry A2 KE= 1.100356981390D+01 Symmetry B1 KE= 1.029334186597D+01 Symmetry B2 KE= 3.693288676811D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.205932 15.879248 2 (B2)--O -10.205691 15.886275 3 (B2)--O -10.204453 15.882046 4 (A1)--O -10.204453 15.881954 5 (B2)--O -10.192557 15.881433 6 (A1)--O -10.192552 15.880899 7 (B2)--O -10.191189 15.872241 8 (A1)--O -10.191189 15.872222 9 (B2)--O -10.190882 15.876756 10 (A1)--O -10.190882 15.876748 11 (B2)--O -10.190675 15.878781 12 (A1)--O -10.190675 15.878745 13 (B2)--O -10.190401 15.887035 14 (A1)--O -10.190400 15.887022 15 (A1)--O -10.190220 15.873773 16 (B2)--O -10.189883 15.887489 17 (A1)--O -10.189883 15.887454 18 (B2)--O -10.189827 15.882120 19 (A1)--O -10.187805 15.881353 20 (B2)--O -10.187799 15.883369 21 (A1)--O -0.862582 1.465943 22 (B2)--O -0.855561 1.482159 23 (A1)--O -0.846555 1.491107 24 (A1)--O -0.790013 1.535850 25 (B2)--O -0.784490 1.558337 26 (B2)--O -0.747959 1.580991 27 (A1)--O -0.746084 1.594763 28 (A1)--O -0.743708 1.611116 29 (B2)--O -0.741076 1.641883 30 (B2)--O -0.687257 1.647223 31 (A1)--O -0.658505 1.490224 32 (B2)--O -0.614117 1.463974 33 (A1)--O -0.610047 1.423252 34 (A1)--O -0.601785 1.465903 35 (B2)--O -0.597859 1.506672 36 (A1)--O -0.570881 1.281388 37 (B2)--O -0.553974 1.410639 38 (B2)--O -0.516848 1.131659 39 (A1)--O -0.515937 1.054602 40 (A1)--O -0.499164 1.171654 41 (A1)--O -0.482772 1.282707 42 (B2)--O -0.465974 1.441858 43 (B2)--O -0.460128 1.281826 44 (A1)--O -0.447220 1.395359 45 (B2)--O -0.445609 1.314525 46 (A1)--O -0.443434 1.317866 47 (B2)--O -0.421238 1.285588 48 (A1)--O -0.419683 1.226833 49 (A1)--O -0.411086 1.443661 50 (B2)--O -0.406677 1.333820 51 (B2)--O -0.396590 1.360784 52 (A1)--O -0.389830 1.375048 53 (B1)--O -0.382919 0.903576 54 (A2)--O -0.370791 0.926425 55 (A1)--O -0.363217 1.407806 56 (B1)--O -0.359177 0.943665 57 (B2)--O -0.351674 1.480281 58 (B2)--O -0.347601 1.430937 59 (A1)--O -0.343291 1.384501 60 (B2)--O -0.328946 1.493732 61 (A1)--O -0.317209 1.529082 62 (B1)--O -0.297138 1.040025 63 (A2)--O -0.296632 1.051281 64 (A2)--O -0.252009 1.119765 65 (B1)--O -0.250984 1.120927 66 (A2)--O -0.249171 1.143827 67 (B1)--O -0.245119 1.138478 68 (A2)--O -0.171824 1.260487 69 (B1)--V -0.086067 1.267399 70 (A2)--V -0.008988 1.407442 71 (B1)--V -0.002487 1.344738 72 (A2)--V 0.001366 1.359248 73 (B1)--V 0.003542 1.379595 74 (B1)--V 0.061130 1.495547 75 (A2)--V 0.063111 1.513301 76 (A1)--V 0.079176 1.003391 77 (B2)--V 0.091274 0.985376 78 (A1)--V 0.091472 1.009003 79 (A1)--V 0.116338 1.004433 80 (B2)--V 0.120202 1.074501 81 (A1)--V 0.144962 1.087734 82 (B2)--V 0.148863 1.046108 83 (A2)--V 0.157118 1.715745 84 (B2)--V 0.164032 1.163102 85 (A1)--V 0.164811 1.128705 86 (B1)--V 0.170352 1.682996 87 (A1)--V 0.174970 1.246906 88 (B2)--V 0.177149 1.293524 89 (B2)--V 0.183836 1.197826 90 (A1)--V 0.194999 1.254389 91 (A2)--V 0.198460 1.789388 92 (B2)--V 0.205238 1.615315 93 (A1)--V 0.229072 1.841685 94 (B2)--V 0.253591 1.644380 95 (B2)--V 0.272078 1.666244 96 (B2)--V 0.281413 1.742802 97 (A1)--V 0.283222 1.511496 98 (A1)--V 0.285609 1.817675 99 (A1)--V 0.304636 1.572070 100 (B2)--V 0.305263 1.545373 101 (A1)--V 0.310735 1.674631 102 (B2)--V 0.322986 1.872709 103 (A1)--V 0.326809 1.527901 104 (A1)--V 0.335120 1.609016 105 (B2)--V 0.352334 1.768918 106 (A1)--V 0.378837 1.824457 107 (B2)--V 0.401903 2.139794 108 (B2)--V 0.412759 1.934676 109 (A1)--V 0.463478 1.884352 110 (B2)--V 0.467514 2.623174 111 (B2)--V 0.474404 1.997067 112 (A1)--V 0.479179 2.090208 113 (B1)--V 0.500462 1.993883 114 (A1)--V 0.505620 2.200201 115 (A2)--V 0.517525 2.008304 116 (B1)--V 0.531180 2.006921 117 (B2)--V 0.543592 2.279010 118 (B2)--V 0.551747 2.714557 119 (A1)--V 0.552009 2.109939 120 (A1)--V 0.554858 2.020323 121 (B1)--V 0.556250 2.059254 122 (B2)--V 0.559972 1.974051 123 (A1)--V 0.561561 1.863054 124 (A2)--V 0.562628 2.048116 125 (A1)--V 0.573724 2.020389 126 (A1)--V 0.576826 1.994755 127 (B2)--V 0.579904 2.329211 128 (B2)--V 0.584324 1.996271 129 (A2)--V 0.592277 2.046140 130 (B1)--V 0.594081 2.044777 131 (A1)--V 0.599454 2.192707 132 (B2)--V 0.604087 2.230294 133 (A1)--V 0.609720 2.329746 134 (B2)--V 0.611780 2.181478 135 (A2)--V 0.617743 2.069871 136 (A1)--V 0.617947 2.063899 137 (B1)--V 0.621337 2.089864 138 (A1)--V 0.623642 2.024959 139 (B2)--V 0.624056 2.041524 140 (A1)--V 0.628298 2.017611 141 (B2)--V 0.635332 2.140352 142 (B1)--V 0.638080 2.177761 143 (B2)--V 0.639917 2.170958 144 (A2)--V 0.653072 2.175547 145 (A2)--V 0.657880 2.181534 146 (A1)--V 0.663007 2.126277 147 (B2)--V 0.663594 2.321644 148 (B1)--V 0.681048 2.215944 149 (B1)--V 0.692453 2.219564 150 (A2)--V 0.717748 2.230060 151 (A2)--V 0.743300 2.216080 152 (B1)--V 0.744799 2.236065 153 (B1)--V 0.770096 2.238530 154 (A2)--V 0.794919 2.237036 155 (B2)--V 0.806448 2.555477 156 (A1)--V 0.814728 2.705939 157 (A1)--V 0.827259 2.650974 158 (B2)--V 0.834001 2.783036 159 (B2)--V 0.838090 2.834088 160 (A1)--V 0.840545 2.697854 161 (B2)--V 0.840751 2.692802 162 (A2)--V 0.844757 2.274743 163 (A1)--V 0.850254 2.602572 164 (B2)--V 0.853344 2.523307 165 (B2)--V 0.879557 2.652192 166 (A1)--V 0.880442 2.662980 167 (A1)--V 0.892277 2.488765 168 (B2)--V 0.907768 2.601770 169 (A1)--V 0.907791 2.585176 170 (A1)--V 0.914524 2.541455 171 (B2)--V 0.935929 2.487326 172 (B2)--V 0.943873 2.650886 173 (A1)--V 0.952579 2.641671 174 (A1)--V 0.968477 2.596995 175 (B2)--V 0.968497 2.621492 176 (B2)--V 0.980870 2.411121 177 (A1)--V 0.999220 2.481709 178 (B2)--V 1.001864 2.502280 179 (A1)--V 1.011511 2.531691 180 (A1)--V 1.030099 2.479850 181 (B2)--V 1.035394 2.633618 182 (B2)--V 1.050763 2.241231 183 (A1)--V 1.074172 2.360039 184 (A1)--V 1.102877 2.290972 185 (B2)--V 1.105463 2.328705 186 (A1)--V 1.120555 2.266277 187 (B2)--V 1.120756 2.357316 188 (A1)--V 1.142192 2.430939 189 (B2)--V 1.155707 2.561801 190 (A1)--V 1.171757 2.423779 191 (B2)--V 1.173758 2.440191 192 (B2)--V 1.184551 2.493120 193 (A1)--V 1.206408 2.619660 194 (B2)--V 1.209139 2.541881 195 (A1)--V 1.219389 2.433699 196 (B2)--V 1.244051 2.434163 197 (B1)--V 1.244426 2.381622 198 (B1)--V 1.251760 2.383463 199 (A2)--V 1.255216 2.394204 200 (B1)--V 1.280619 2.420895 201 (A2)--V 1.304934 2.440370 202 (A1)--V 1.327180 2.539534 203 (B2)--V 1.356499 2.747285 204 (A1)--V 1.374999 2.717480 205 (B2)--V 1.381782 2.502178 206 (B1)--V 1.415668 2.545781 207 (A2)--V 1.427150 2.575066 208 (B1)--V 1.441470 2.592576 209 (A1)--V 1.442412 2.598845 210 (B2)--V 1.445962 2.624244 211 (B1)--V 1.449173 2.614325 212 (A1)--V 1.463333 2.621514 213 (A2)--V 1.466378 2.630735 214 (B2)--V 1.475585 2.612764 215 (B1)--V 1.489032 2.662499 216 (A2)--V 1.491567 2.672031 217 (B1)--V 1.492169 2.671698 218 (A2)--V 1.500825 2.689487 219 (A1)--V 1.505004 2.662373 220 (B2)--V 1.508991 2.802045 221 (A2)--V 1.509641 2.688543 222 (B1)--V 1.514706 2.690593 223 (A2)--V 1.518875 2.697894 224 (B1)--V 1.522147 2.702102 225 (A1)--V 1.583006 2.835757 226 (B2)--V 1.587665 2.821700 227 (A1)--V 1.712966 3.140974 228 (B2)--V 1.730757 3.235081 229 (A1)--V 1.752854 3.061867 230 (A1)--V 1.775994 3.138774 231 (B2)--V 1.795626 3.182314 232 (A2)--V 1.796170 2.901823 233 (B2)--V 1.807917 3.166070 234 (A1)--V 1.832560 3.233419 235 (B2)--V 1.835834 3.170611 236 (A1)--V 1.847970 3.181356 237 (B1)--V 1.894998 3.034331 238 (A1)--V 1.903395 3.280050 239 (A2)--V 1.907111 3.067212 240 (B2)--V 1.912879 3.242252 241 (B2)--V 1.914012 3.325013 242 (A1)--V 1.916570 3.320510 243 (A1)--V 1.924004 3.290230 244 (B2)--V 1.952409 3.262246 245 (A1)--V 1.963429 3.335518 246 (B2)--V 1.965121 3.417483 247 (A1)--V 1.991597 3.465119 248 (B2)--V 2.000293 3.482860 249 (A1)--V 2.006454 3.506636 250 (B2)--V 2.016072 3.482445 251 (B1)--V 2.018357 3.197537 252 (B2)--V 2.046637 3.603887 253 (A1)--V 2.046961 3.613565 254 (A1)--V 2.099904 3.615010 255 (B2)--V 2.121594 3.592207 256 (A1)--V 2.127390 3.547203 257 (A2)--V 2.135795 3.322468 258 (B1)--V 2.135988 3.325447 259 (B2)--V 2.139730 3.504073 260 (A1)--V 2.144330 3.567954 261 (B1)--V 2.164177 3.375516 262 (A2)--V 2.168865 3.387763 263 (A1)--V 2.175467 3.573864 264 (B2)--V 2.177128 3.566290 265 (B2)--V 2.185101 3.553339 266 (A2)--V 2.230008 3.431238 267 (A2)--V 2.251917 3.480685 268 (B1)--V 2.256400 3.483700 269 (A2)--V 2.281282 3.526725 270 (B1)--V 2.297722 3.534025 271 (A2)--V 2.313482 3.562156 272 (B1)--V 2.318460 3.574253 273 (B2)--V 2.320766 3.669605 274 (B1)--V 2.328844 3.583037 275 (A1)--V 2.336891 3.780343 276 (A2)--V 2.352936 3.602916 277 (B2)--V 2.395923 3.779762 278 (A1)--V 2.420551 3.857375 279 (B2)--V 2.456510 3.835876 280 (B1)--V 2.515210 3.787944 281 (A1)--V 2.531306 4.033123 282 (A2)--V 2.567672 3.848101 283 (B2)--V 2.577356 3.994663 284 (A1)--V 2.586068 4.110776 285 (A1)--V 2.597563 4.076461 286 (B2)--V 2.616267 4.201267 287 (A2)--V 2.632576 3.907493 288 (B2)--V 2.652782 4.256503 289 (B1)--V 2.656489 3.935532 290 (A2)--V 2.674150 3.961260 291 (B2)--V 2.678333 4.325225 292 (A1)--V 2.686636 4.418267 293 (A1)--V 2.710490 4.387203 294 (B2)--V 2.723267 4.388152 295 (A1)--V 2.740195 4.519939 296 (A1)--V 2.768948 4.499631 297 (B2)--V 2.772169 4.398461 298 (B2)--V 2.773015 4.500144 299 (A1)--V 2.773986 4.581900 300 (B2)--V 2.810200 4.496626 301 (A1)--V 2.815628 4.451281 302 (B2)--V 2.826427 4.488790 303 (A1)--V 2.881054 4.655637 304 (B2)--V 2.951917 4.669517 305 (B2)--V 3.006123 4.798353 306 (A1)--V 3.014505 4.809271 307 (B2)--V 3.161756 5.033969 308 (A1)--V 3.207916 5.243934 309 (B2)--V 3.288485 5.199091 310 (A1)--V 3.411427 5.246133 311 (B2)--V 3.411832 5.329397 312 (B2)--V 3.437194 5.280627 313 (A1)--V 4.049791 10.175977 314 (B2)--V 4.078759 10.207662 315 (A1)--V 4.089287 10.206632 316 (A1)--V 4.102016 10.200187 317 (B2)--V 4.102142 10.203637 318 (A1)--V 4.119986 10.186475 319 (B2)--V 4.120602 10.187460 320 (A1)--V 4.128855 10.173314 321 (B2)--V 4.162745 10.129657 322 (B2)--V 4.211223 10.136688 323 (A1)--V 4.225229 10.124454 324 (A1)--V 4.332338 10.127220 325 (B2)--V 4.333432 10.127186 326 (A1)--V 4.347849 10.139854 327 (B2)--V 4.366044 10.147038 328 (B2)--V 4.457036 10.166435 329 (A1)--V 4.464888 10.116177 330 (B2)--V 4.661767 10.400448 331 (A1)--V 4.725938 10.381590 332 (B2)--V 4.809497 10.417610 Total kinetic energy from orbitals= 7.641219440998D+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 ( 104850832 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99907 -10.04192 2 C 1 S Val( 2S) 0.96142 -0.16520 3 C 1 S Ryd( 3S) 0.00062 1.33768 4 C 1 S Ryd( 4S) 0.00003 3.89416 5 C 1 px Val( 2p) 0.99661 -0.09985 6 C 1 px Ryd( 3p) 0.00095 0.62465 7 C 1 py Val( 2p) 1.08425 -0.03488 8 C 1 py Ryd( 3p) 0.00465 0.81916 9 C 1 pz Val( 2p) 1.17490 -0.04721 10 C 1 pz Ryd( 3p) 0.00509 1.01545 11 C 1 dxy Ryd( 3d) 0.00047 1.89668 12 C 1 dxz Ryd( 3d) 0.00046 1.85399 13 C 1 dyz Ryd( 3d) 0.00079 2.39259 14 C 1 dx2y2 Ryd( 3d) 0.00045 2.34320 15 C 1 dz2 Ryd( 3d) 0.00070 2.34504 16 C 2 S Cor( 1S) 1.99907 -10.04192 17 C 2 S Val( 2S) 0.96142 -0.16520 18 C 2 S Ryd( 3S) 0.00062 1.33768 19 C 2 S Ryd( 4S) 0.00003 3.89416 20 C 2 px Val( 2p) 0.99661 -0.09985 21 C 2 px Ryd( 3p) 0.00095 0.62465 22 C 2 py Val( 2p) 1.08425 -0.03488 23 C 2 py Ryd( 3p) 0.00465 0.81916 24 C 2 pz Val( 2p) 1.17490 -0.04721 25 C 2 pz Ryd( 3p) 0.00509 1.01545 26 C 2 dxy Ryd( 3d) 0.00047 1.89668 27 C 2 dxz Ryd( 3d) 0.00046 1.85399 28 C 2 dyz Ryd( 3d) 0.00079 2.39259 29 C 2 dx2y2 Ryd( 3d) 0.00045 2.34320 30 C 2 dz2 Ryd( 3d) 0.00070 2.34504 31 C 3 S Cor( 1S) 1.99906 -10.03739 32 C 3 S Val( 2S) 0.94546 -0.15159 33 C 3 S Ryd( 3S) 0.00066 1.18740 34 C 3 S Ryd( 4S) 0.00005 4.06985 35 C 3 px Val( 2p) 0.99398 -0.09993 36 C 3 px Ryd( 3p) 0.00065 0.63276 37 C 3 py Val( 2p) 1.18944 -0.04339 38 C 3 py Ryd( 3p) 0.00454 1.20353 39 C 3 pz Val( 2p) 1.05858 -0.02673 40 C 3 pz Ryd( 3p) 0.00375 0.82417 41 C 3 dxy Ryd( 3d) 0.00027 1.80010 42 C 3 dxz Ryd( 3d) 0.00065 1.95776 43 C 3 dyz Ryd( 3d) 0.00060 2.46419 44 C 3 dx2y2 Ryd( 3d) 0.00067 2.24335 45 C 3 dz2 Ryd( 3d) 0.00064 2.51444 46 C 4 S Cor( 1S) 1.99900 -10.05564 47 C 4 S Val( 2S) 0.87898 -0.12939 48 C 4 S Ryd( 3S) 0.00063 1.16932 49 C 4 S Ryd( 4S) 0.00006 4.11835 50 C 4 px Val( 2p) 1.00969 -0.09590 51 C 4 px Ryd( 3p) 0.00052 0.71040 52 C 4 py Val( 2p) 1.06103 -0.03692 53 C 4 py Ryd( 3p) 0.00496 1.20296 54 C 4 pz Val( 2p) 1.09111 -0.03945 55 C 4 pz Ryd( 3p) 0.00551 1.25294 56 C 4 dxy Ryd( 3d) 0.00051 1.89373 57 C 4 dxz Ryd( 3d) 0.00065 1.92983 58 C 4 dyz Ryd( 3d) 0.00071 2.51677 59 C 4 dx2y2 Ryd( 3d) 0.00046 2.39004 60 C 4 dz2 Ryd( 3d) 0.00064 2.48780 61 C 5 S Cor( 1S) 1.99900 -10.05564 62 C 5 S Val( 2S) 0.87898 -0.12939 63 C 5 S Ryd( 3S) 0.00063 1.16932 64 C 5 S Ryd( 4S) 0.00006 4.11835 65 C 5 px Val( 2p) 1.00969 -0.09590 66 C 5 px Ryd( 3p) 0.00052 0.71040 67 C 5 py Val( 2p) 1.06103 -0.03692 68 C 5 py Ryd( 3p) 0.00496 1.20296 69 C 5 pz Val( 2p) 1.09111 -0.03945 70 C 5 pz Ryd( 3p) 0.00551 1.25294 71 C 5 dxy Ryd( 3d) 0.00051 1.89373 72 C 5 dxz Ryd( 3d) 0.00065 1.92983 73 C 5 dyz Ryd( 3d) 0.00071 2.51677 74 C 5 dx2y2 Ryd( 3d) 0.00046 2.39004 75 C 5 dz2 Ryd( 3d) 0.00064 2.48780 76 C 6 S Cor( 1S) 1.99906 -10.03739 77 C 6 S Val( 2S) 0.94546 -0.15159 78 C 6 S Ryd( 3S) 0.00066 1.18740 79 C 6 S Ryd( 4S) 0.00005 4.06985 80 C 6 px Val( 2p) 0.99398 -0.09993 81 C 6 px Ryd( 3p) 0.00065 0.63276 82 C 6 py Val( 2p) 1.18944 -0.04339 83 C 6 py Ryd( 3p) 0.00454 1.20353 84 C 6 pz Val( 2p) 1.05858 -0.02673 85 C 6 pz Ryd( 3p) 0.00375 0.82417 86 C 6 dxy Ryd( 3d) 0.00027 1.80010 87 C 6 dxz Ryd( 3d) 0.00065 1.95776 88 C 6 dyz Ryd( 3d) 0.00060 2.46419 89 C 6 dx2y2 Ryd( 3d) 0.00067 2.24335 90 C 6 dz2 Ryd( 3d) 0.00064 2.51444 91 H 7 S Val( 1S) 0.77676 0.10966 92 H 7 S Ryd( 2S) 0.00121 0.77516 93 C 8 S Cor( 1S) 1.99909 -10.04390 94 C 8 S Val( 2S) 0.92811 -0.14819 95 C 8 S Ryd( 3S) 0.00090 1.33659 96 C 8 S Ryd( 4S) 0.00005 3.93225 97 C 8 px Val( 2p) 0.99545 -0.10233 98 C 8 px Ryd( 3p) 0.00074 0.64294 99 C 8 py Val( 2p) 1.08050 -0.02907 100 C 8 py Ryd( 3p) 0.00299 1.04404 101 C 8 pz Val( 2p) 1.15390 -0.03792 102 C 8 pz Ryd( 3p) 0.00460 1.14440 103 C 8 dxy Ryd( 3d) 0.00040 1.88754 104 C 8 dxz Ryd( 3d) 0.00040 1.85442 105 C 8 dyz Ryd( 3d) 0.00090 2.52766 106 C 8 dx2y2 Ryd( 3d) 0.00044 2.35313 107 C 8 dz2 Ryd( 3d) 0.00061 2.35934 108 C 9 S Cor( 1S) 1.99902 -10.05297 109 C 9 S Val( 2S) 0.88178 -0.13234 110 C 9 S Ryd( 3S) 0.00046 1.14434 111 C 9 S Ryd( 4S) 0.00006 4.11270 112 C 9 px Val( 2p) 1.00641 -0.09591 113 C 9 px Ryd( 3p) 0.00033 0.70127 114 C 9 py Val( 2p) 1.08659 -0.03905 115 C 9 py Ryd( 3p) 0.00499 1.23249 116 C 9 pz Val( 2p) 1.09015 -0.04940 117 C 9 pz Ryd( 3p) 0.00578 1.10973 118 C 9 dxy Ryd( 3d) 0.00068 1.92341 119 C 9 dxz Ryd( 3d) 0.00052 1.90774 120 C 9 dyz Ryd( 3d) 0.00072 2.47736 121 C 9 dx2y2 Ryd( 3d) 0.00047 2.44642 122 C 9 dz2 Ryd( 3d) 0.00063 2.45388 123 C 10 S Cor( 1S) 1.99906 -10.04146 124 C 10 S Val( 2S) 0.94630 -0.15419 125 C 10 S Ryd( 3S) 0.00050 1.26048 126 C 10 S Ryd( 4S) 0.00005 3.98290 127 C 10 px Val( 2p) 1.00181 -0.10175 128 C 10 px Ryd( 3p) 0.00067 0.63122 129 C 10 py Val( 2p) 1.06232 -0.02984 130 C 10 py Ryd( 3p) 0.00326 0.82253 131 C 10 pz Val( 2p) 1.18441 -0.04455 132 C 10 pz Ryd( 3p) 0.00468 1.17250 133 C 10 dxy Ryd( 3d) 0.00051 1.94755 134 C 10 dxz Ryd( 3d) 0.00028 1.80457 135 C 10 dyz Ryd( 3d) 0.00061 2.44615 136 C 10 dx2y2 Ryd( 3d) 0.00040 2.45021 137 C 10 dz2 Ryd( 3d) 0.00092 2.30789 138 C 11 S Cor( 1S) 1.99910 -10.04329 139 C 11 S Val( 2S) 0.96026 -0.16640 140 C 11 S Ryd( 3S) 0.00061 1.27755 141 C 11 S Ryd( 4S) 0.00003 3.94683 142 C 11 px Val( 2p) 0.99526 -0.10009 143 C 11 px Ryd( 3p) 0.00053 0.62412 144 C 11 py Val( 2p) 1.14430 -0.04346 145 C 11 py Ryd( 3p) 0.00497 0.95466 146 C 11 pz Val( 2p) 1.11726 -0.04081 147 C 11 pz Ryd( 3p) 0.00491 0.87875 148 C 11 dxy Ryd( 3d) 0.00042 1.85882 149 C 11 dxz Ryd( 3d) 0.00046 1.88968 150 C 11 dyz Ryd( 3d) 0.00087 2.38746 151 C 11 dx2y2 Ryd( 3d) 0.00051 2.29580 152 C 11 dz2 Ryd( 3d) 0.00055 2.39019 153 C 12 S Cor( 1S) 1.99909 -10.04374 154 C 12 S Val( 2S) 0.96338 -0.16829 155 C 12 S Ryd( 3S) 0.00051 1.28129 156 C 12 S Ryd( 4S) 0.00003 3.92993 157 C 12 px Val( 2p) 0.99482 -0.10028 158 C 12 px Ryd( 3p) 0.00089 0.62307 159 C 12 py Val( 2p) 1.17853 -0.04879 160 C 12 py Ryd( 3p) 0.00497 1.06958 161 C 12 pz Val( 2p) 1.07951 -0.03509 162 C 12 pz Ryd( 3p) 0.00453 0.74549 163 C 12 dxy Ryd( 3d) 0.00036 1.82080 164 C 12 dxz Ryd( 3d) 0.00048 1.92603 165 C 12 dyz Ryd( 3d) 0.00074 2.38474 166 C 12 dx2y2 Ryd( 3d) 0.00063 2.24067 167 C 12 dz2 Ryd( 3d) 0.00057 2.42308 168 C 13 S Cor( 1S) 1.99909 -10.04169 169 C 13 S Val( 2S) 0.95934 -0.16498 170 C 13 S Ryd( 3S) 0.00063 1.28624 171 C 13 S Ryd( 4S) 0.00003 3.93367 172 C 13 px Val( 2p) 0.99782 -0.09974 173 C 13 px Ryd( 3p) 0.00057 0.62340 174 C 13 py Val( 2p) 1.06831 -0.03249 175 C 13 py Ryd( 3p) 0.00460 0.69956 176 C 13 pz Val( 2p) 1.19689 -0.05237 177 C 13 pz Ryd( 3p) 0.00529 1.12667 178 C 13 dxy Ryd( 3d) 0.00055 1.94820 179 C 13 dxz Ryd( 3d) 0.00033 1.80248 180 C 13 dyz Ryd( 3d) 0.00064 2.39773 181 C 13 dx2y2 Ryd( 3d) 0.00039 2.41331 182 C 13 dz2 Ryd( 3d) 0.00090 2.26660 183 C 14 S Cor( 1S) 1.99909 -10.04224 184 C 14 S Val( 2S) 0.95360 -0.16303 185 C 14 S Ryd( 3S) 0.00063 1.16426 186 C 14 S Ryd( 4S) 0.00005 4.08281 187 C 14 px Val( 2p) 0.99254 -0.10241 188 C 14 px Ryd( 3p) 0.00055 0.62642 189 C 14 py Val( 2p) 1.14625 -0.04827 190 C 14 py Ryd( 3p) 0.00438 1.04217 191 C 14 pz Val( 2p) 1.09838 -0.03594 192 C 14 pz Ryd( 3p) 0.00418 0.90821 193 C 14 dxy Ryd( 3d) 0.00042 1.85841 194 C 14 dxz Ryd( 3d) 0.00040 1.89008 195 C 14 dyz Ryd( 3d) 0.00089 2.43817 196 C 14 dx2y2 Ryd( 3d) 0.00051 2.29768 197 C 14 dz2 Ryd( 3d) 0.00055 2.40968 198 H 15 S Val( 1S) 0.76919 0.08970 199 H 15 S Ryd( 2S) 0.00108 0.60687 200 H 16 S Val( 1S) 0.76141 0.09529 201 H 16 S Ryd( 2S) 0.00087 0.56499 202 H 17 S Val( 1S) 0.76277 0.09524 203 H 17 S Ryd( 2S) 0.00082 0.56354 204 H 18 S Val( 1S) 0.76221 0.09503 205 H 18 S Ryd( 2S) 0.00085 0.56540 206 H 19 S Val( 1S) 0.77588 0.10375 207 H 19 S Ryd( 2S) 0.00098 0.72062 208 H 20 S Val( 1S) 0.78622 0.08863 209 H 20 S Ryd( 2S) 0.00159 0.82829 210 C 21 S Cor( 1S) 1.99909 -10.04390 211 C 21 S Val( 2S) 0.92811 -0.14819 212 C 21 S Ryd( 3S) 0.00090 1.33659 213 C 21 S Ryd( 4S) 0.00005 3.93225 214 C 21 px Val( 2p) 0.99545 -0.10233 215 C 21 px Ryd( 3p) 0.00074 0.64294 216 C 21 py Val( 2p) 1.08050 -0.02907 217 C 21 py Ryd( 3p) 0.00299 1.04404 218 C 21 pz Val( 2p) 1.15390 -0.03792 219 C 21 pz Ryd( 3p) 0.00460 1.14440 220 C 21 dxy Ryd( 3d) 0.00040 1.88754 221 C 21 dxz Ryd( 3d) 0.00040 1.85442 222 C 21 dyz Ryd( 3d) 0.00090 2.52766 223 C 21 dx2y2 Ryd( 3d) 0.00044 2.35313 224 C 21 dz2 Ryd( 3d) 0.00061 2.35934 225 C 22 S Cor( 1S) 1.99902 -10.05297 226 C 22 S Val( 2S) 0.88178 -0.13234 227 C 22 S Ryd( 3S) 0.00046 1.14434 228 C 22 S Ryd( 4S) 0.00006 4.11270 229 C 22 px Val( 2p) 1.00641 -0.09591 230 C 22 px Ryd( 3p) 0.00033 0.70127 231 C 22 py Val( 2p) 1.08659 -0.03905 232 C 22 py Ryd( 3p) 0.00499 1.23249 233 C 22 pz Val( 2p) 1.09015 -0.04940 234 C 22 pz Ryd( 3p) 0.00578 1.10973 235 C 22 dxy Ryd( 3d) 0.00068 1.92341 236 C 22 dxz Ryd( 3d) 0.00052 1.90774 237 C 22 dyz Ryd( 3d) 0.00072 2.47736 238 C 22 dx2y2 Ryd( 3d) 0.00047 2.44642 239 C 22 dz2 Ryd( 3d) 0.00063 2.45388 240 C 23 S Cor( 1S) 1.99906 -10.04146 241 C 23 S Val( 2S) 0.94630 -0.15419 242 C 23 S Ryd( 3S) 0.00050 1.26048 243 C 23 S Ryd( 4S) 0.00005 3.98290 244 C 23 px Val( 2p) 1.00181 -0.10175 245 C 23 px Ryd( 3p) 0.00067 0.63122 246 C 23 py Val( 2p) 1.06232 -0.02984 247 C 23 py Ryd( 3p) 0.00326 0.82253 248 C 23 pz Val( 2p) 1.18441 -0.04455 249 C 23 pz Ryd( 3p) 0.00468 1.17250 250 C 23 dxy Ryd( 3d) 0.00051 1.94755 251 C 23 dxz Ryd( 3d) 0.00028 1.80457 252 C 23 dyz Ryd( 3d) 0.00061 2.44615 253 C 23 dx2y2 Ryd( 3d) 0.00040 2.45021 254 C 23 dz2 Ryd( 3d) 0.00092 2.30789 255 C 24 S Cor( 1S) 1.99910 -10.04329 256 C 24 S Val( 2S) 0.96026 -0.16640 257 C 24 S Ryd( 3S) 0.00061 1.27755 258 C 24 S Ryd( 4S) 0.00003 3.94683 259 C 24 px Val( 2p) 0.99526 -0.10009 260 C 24 px Ryd( 3p) 0.00053 0.62412 261 C 24 py Val( 2p) 1.14430 -0.04346 262 C 24 py Ryd( 3p) 0.00497 0.95466 263 C 24 pz Val( 2p) 1.11726 -0.04081 264 C 24 pz Ryd( 3p) 0.00491 0.87875 265 C 24 dxy Ryd( 3d) 0.00042 1.85882 266 C 24 dxz Ryd( 3d) 0.00046 1.88968 267 C 24 dyz Ryd( 3d) 0.00087 2.38746 268 C 24 dx2y2 Ryd( 3d) 0.00051 2.29580 269 C 24 dz2 Ryd( 3d) 0.00055 2.39019 270 C 25 S Cor( 1S) 1.99909 -10.04374 271 C 25 S Val( 2S) 0.96338 -0.16829 272 C 25 S Ryd( 3S) 0.00051 1.28129 273 C 25 S Ryd( 4S) 0.00003 3.92993 274 C 25 px Val( 2p) 0.99482 -0.10028 275 C 25 px Ryd( 3p) 0.00089 0.62307 276 C 25 py Val( 2p) 1.17853 -0.04879 277 C 25 py Ryd( 3p) 0.00497 1.06958 278 C 25 pz Val( 2p) 1.07951 -0.03509 279 C 25 pz Ryd( 3p) 0.00453 0.74549 280 C 25 dxy Ryd( 3d) 0.00036 1.82080 281 C 25 dxz Ryd( 3d) 0.00048 1.92603 282 C 25 dyz Ryd( 3d) 0.00074 2.38474 283 C 25 dx2y2 Ryd( 3d) 0.00063 2.24067 284 C 25 dz2 Ryd( 3d) 0.00057 2.42308 285 C 26 S Cor( 1S) 1.99909 -10.04169 286 C 26 S Val( 2S) 0.95934 -0.16498 287 C 26 S Ryd( 3S) 0.00063 1.28624 288 C 26 S Ryd( 4S) 0.00003 3.93367 289 C 26 px Val( 2p) 0.99782 -0.09974 290 C 26 px Ryd( 3p) 0.00057 0.62340 291 C 26 py Val( 2p) 1.06831 -0.03249 292 C 26 py Ryd( 3p) 0.00460 0.69956 293 C 26 pz Val( 2p) 1.19689 -0.05237 294 C 26 pz Ryd( 3p) 0.00529 1.12667 295 C 26 dxy Ryd( 3d) 0.00055 1.94820 296 C 26 dxz Ryd( 3d) 0.00033 1.80248 297 C 26 dyz Ryd( 3d) 0.00064 2.39773 298 C 26 dx2y2 Ryd( 3d) 0.00039 2.41331 299 C 26 dz2 Ryd( 3d) 0.00090 2.26660 300 C 27 S Cor( 1S) 1.99909 -10.04224 301 C 27 S Val( 2S) 0.95360 -0.16303 302 C 27 S Ryd( 3S) 0.00063 1.16426 303 C 27 S Ryd( 4S) 0.00005 4.08281 304 C 27 px Val( 2p) 0.99254 -0.10241 305 C 27 px Ryd( 3p) 0.00055 0.62642 306 C 27 py Val( 2p) 1.14625 -0.04827 307 C 27 py Ryd( 3p) 0.00438 1.04217 308 C 27 pz Val( 2p) 1.09838 -0.03594 309 C 27 pz Ryd( 3p) 0.00418 0.90821 310 C 27 dxy Ryd( 3d) 0.00042 1.85841 311 C 27 dxz Ryd( 3d) 0.00040 1.89008 312 C 27 dyz Ryd( 3d) 0.00089 2.43817 313 C 27 dx2y2 Ryd( 3d) 0.00051 2.29768 314 C 27 dz2 Ryd( 3d) 0.00055 2.40968 315 H 28 S Val( 1S) 0.76919 0.08970 316 H 28 S Ryd( 2S) 0.00108 0.60687 317 H 29 S Val( 1S) 0.76141 0.09529 318 H 29 S Ryd( 2S) 0.00087 0.56499 319 H 30 S Val( 1S) 0.76277 0.09524 320 H 30 S Ryd( 2S) 0.00082 0.56354 321 H 31 S Val( 1S) 0.76221 0.09503 322 H 31 S Ryd( 2S) 0.00085 0.56540 323 H 32 S Val( 1S) 0.77588 0.10375 324 H 32 S Ryd( 2S) 0.00098 0.72062 325 H 33 S Val( 1S) 0.78622 0.08863 326 H 33 S Ryd( 2S) 0.00159 0.82829 327 H 34 S Val( 1S) 0.77676 0.10966 328 H 34 S Ryd( 2S) 0.00121 0.77516 329 H 35 S Val( 1S) 0.76306 0.09438 330 H 35 S Ryd( 2S) 0.00085 0.56237 331 H 36 S Val( 1S) 0.76306 0.09438 332 H 36 S Ryd( 2S) 0.00085 0.56237 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23044 1.99907 4.21717 0.01420 6.23044 C 2 -0.23044 1.99907 4.21717 0.01420 6.23044 C 3 -0.19902 1.99906 4.18746 0.01250 6.19902 C 4 -0.05445 1.99900 4.04081 0.01464 6.05445 C 5 -0.05445 1.99900 4.04081 0.01464 6.05445 C 6 -0.19902 1.99906 4.18746 0.01250 6.19902 H 7 0.22202 0.00000 0.77676 0.00121 0.77798 C 8 -0.16908 1.99909 4.15796 0.01203 6.16908 C 9 -0.07858 1.99902 4.06492 0.01464 6.07858 C 10 -0.20578 1.99906 4.19484 0.01188 6.20578 C 11 -0.23003 1.99910 4.21707 0.01386 6.23003 C 12 -0.22904 1.99909 4.21624 0.01371 6.22904 C 13 -0.23539 1.99909 4.22237 0.01393 6.23539 C 14 -0.20242 1.99909 4.19077 0.01256 6.20242 H 15 0.22973 0.00000 0.76919 0.00108 0.77027 H 16 0.23773 0.00000 0.76141 0.00087 0.76227 H 17 0.23641 0.00000 0.76277 0.00082 0.76359 H 18 0.23694 0.00000 0.76221 0.00085 0.76306 H 19 0.22314 0.00000 0.77588 0.00098 0.77686 H 20 0.21219 0.00000 0.78622 0.00159 0.78781 C 21 -0.16908 1.99909 4.15796 0.01203 6.16908 C 22 -0.07858 1.99902 4.06492 0.01464 6.07858 C 23 -0.20578 1.99906 4.19484 0.01188 6.20578 C 24 -0.23003 1.99910 4.21707 0.01386 6.23003 C 25 -0.22904 1.99909 4.21624 0.01371 6.22904 C 26 -0.23539 1.99909 4.22237 0.01393 6.23539 C 27 -0.20242 1.99909 4.19077 0.01256 6.20242 H 28 0.22973 0.00000 0.76919 0.00108 0.77027 H 29 0.23773 0.00000 0.76141 0.00087 0.76227 H 30 0.23641 0.00000 0.76277 0.00082 0.76359 H 31 0.23694 0.00000 0.76221 0.00085 0.76306 H 32 0.22314 0.00000 0.77588 0.00098 0.77686 H 33 0.21219 0.00000 0.78622 0.00159 0.78781 H 34 0.22202 0.00000 0.77676 0.00121 0.77798 H 35 0.23608 0.00000 0.76306 0.00085 0.76392 H 36 0.23608 0.00000 0.76306 0.00085 0.76392 ======================================================================= * Total * -0.00000 39.98133 95.73425 0.28442 136.00000 Natural Population -------------------------------------------------------- Core 39.98133 ( 99.9533% of 40) Valence 95.73425 ( 99.7232% of 96) Natural Minimal Basis 135.71558 ( 99.7909% of 136) Natural Rydberg Basis 0.28442 ( 0.2091% of 136) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 4 [core]2S( 0.88)2p( 3.16)3p( 0.01) C 5 [core]2S( 0.88)2p( 3.16)3p( 0.01) C 6 [core]2S( 0.95)2p( 3.24)3p( 0.01) H 7 1S( 0.78) C 8 [core]2S( 0.93)2p( 3.23)3p( 0.01) C 9 [core]2S( 0.88)2p( 3.18)3p( 0.01) C 10 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 11 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 12 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 13 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 14 [core]2S( 0.95)2p( 3.24)3p( 0.01) H 15 1S( 0.77) H 16 1S( 0.76) H 17 1S( 0.76) H 18 1S( 0.76) H 19 1S( 0.78) H 20 1S( 0.79) C 21 [core]2S( 0.93)2p( 3.23)3p( 0.01) C 22 [core]2S( 0.88)2p( 3.18)3p( 0.01) C 23 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 24 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 25 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 26 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 27 [core]2S( 0.95)2p( 3.24)3p( 0.01) H 28 1S( 0.77) H 29 1S( 0.76) H 30 1S( 0.76) H 31 1S( 0.76) H 32 1S( 0.78) H 33 1S( 0.79) H 34 1S( 0.78) 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) 1.90 125.20589 10.79411 20 38 0 10 10 10 0.69 2(2) 1.90 125.20589 10.79411 20 38 0 10 10 10 0.69 3(1) 1.80 126.85660 9.14340 20 40 0 8 8 10 0.57 4(2) 1.80 126.85660 9.14340 20 40 0 8 8 10 0.57 5(1) 1.70 128.36315 7.63685 20 42 0 6 6 10 0.47 6(2) 1.70 128.36315 7.63685 20 42 0 6 6 10 0.47 7(1) 1.60 132.21323 3.78677 20 48 0 0 0 10 0.47 8(2) 1.60 131.65684 4.34316 20 47 0 1 1 10 0.47 9(3) 1.60 131.10046 4.89954 20 46 0 2 2 10 0.42 10(4) 1.60 131.06673 4.93327 20 46 0 2 2 10 0.47 11(5) 1.60 131.10046 4.89954 20 46 0 2 2 10 0.42 12(6) 1.60 131.06673 4.93327 20 46 0 2 2 10 0.47 13(7) 1.60 131.10046 4.89954 20 46 0 2 2 10 0.42 14(8) 1.60 131.06673 4.93327 20 46 0 2 2 10 0.47 15(9) 1.60 131.10046 4.89954 20 46 0 2 2 10 0.42 16(1) 1.50 132.22000 3.78000 20 48 0 0 0 10 0.47 17(2) 1.50 132.21662 3.78338 20 48 0 0 0 10 0.47 18(3) 1.50 131.66023 4.33977 20 47 0 1 1 10 0.47 19(4) 1.50 131.65684 4.34316 20 47 0 1 1 10 0.47 20(5) 1.50 131.10046 4.89954 20 46 0 2 2 10 0.42 21(6) 1.50 131.66023 4.33977 20 47 0 1 1 10 0.47 22(7) 1.50 131.10046 4.89954 20 46 0 2 2 10 0.42 23(8) 1.50 131.66023 4.33977 20 47 0 1 1 10 0.47 24(9) 1.50 131.10046 4.89954 20 46 0 2 2 10 0.42 25(1) 1.50 132.22000 3.78000 20 48 0 0 0 10 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 39.98138 ( 99.953% of 40) Valence Lewis 92.23862 ( 96.082% of 96) ================== ============================ Total Lewis 132.22000 ( 97.221% of 136) ----------------------------------------------------- Valence non-Lewis 3.56469 ( 2.621% of 136) Rydberg non-Lewis 0.21531 ( 0.158% of 136) ================== ============================ Total non-Lewis 3.78000 ( 2.779% of 136) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97959) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 33.43%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0000 0.5782 -0.0044 0.0004 0.0000 0.0000 -0.8144 -0.0134 0.0285 0.0327 0.0000 0.0000 0.0014 -0.0185 -0.0086 ( 50.00%) 0.7071* C 2 s( 33.43%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0000 0.5782 -0.0044 0.0004 0.0000 0.0000 0.8144 0.0134 0.0285 0.0327 0.0000 0.0000 -0.0014 -0.0185 -0.0086 2. (1.98207) BD ( 1) C 1 - C 6 ( 49.83%) 0.7059* C 1 s( 36.81%)p 1.72( 63.15%)d 0.00( 0.04%) -0.0000 0.6066 -0.0113 0.0006 0.0000 0.0000 0.4062 0.0369 -0.6820 -0.0022 0.0000 0.0000 -0.0126 -0.0042 0.0148 ( 50.17%) 0.7083* C 6 s( 37.21%)p 1.69( 62.76%)d 0.00( 0.04%) 0.0000 0.6098 -0.0133 0.0004 0.0000 0.0000 -0.4033 0.0135 0.6809 0.0330 0.0000 0.0000 -0.0149 -0.0062 0.0100 3. (1.82262) BD ( 2) C 1 - C 6 ( 50.09%) 0.7077* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0168 0.0000 0.0000 0.0000 0.0000 0.0059 -0.0221 0.0000 0.0000 0.0000 ( 49.91%) 0.7065* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0088 0.0000 0.0000 0.0000 0.0000 -0.0162 0.0164 0.0000 0.0000 0.0000 4. (1.98223) BD ( 1) C 1 - H 36 ( 61.89%) 0.7867* C 1 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) -0.0003 0.5450 0.0125 -0.0008 0.0000 0.0000 0.4120 -0.0074 0.7296 -0.0126 0.0000 0.0000 0.0168 -0.0056 0.0147 ( 38.11%) 0.6174* H 36 s(100.00%) 1.0000 0.0015 5. (1.98207) BD ( 1) C 2 - C 3 ( 49.83%) 0.7059* C 2 s( 36.81%)p 1.72( 63.15%)d 0.00( 0.04%) -0.0000 0.6066 -0.0113 0.0006 0.0000 0.0000 -0.4062 -0.0369 -0.6820 -0.0022 0.0000 0.0000 0.0126 -0.0042 0.0148 ( 50.17%) 0.7083* C 3 s( 37.21%)p 1.69( 62.76%)d 0.00( 0.04%) 0.0000 0.6098 -0.0133 0.0004 0.0000 0.0000 0.4033 -0.0135 0.6809 0.0330 0.0000 0.0000 0.0149 -0.0062 0.0100 6. (1.82262) BD ( 2) C 2 - C 3 ( 50.09%) 0.7077* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0168 0.0000 0.0000 0.0000 0.0000 -0.0059 -0.0221 0.0000 0.0000 0.0000 ( 49.91%) 0.7065* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0088 0.0000 0.0000 0.0000 0.0000 0.0162 0.0164 0.0000 0.0000 0.0000 7. (1.98223) BD ( 1) C 2 - H 35 ( 61.89%) 0.7867* C 2 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) -0.0003 0.5450 0.0125 -0.0008 0.0000 0.0000 -0.4120 0.0074 0.7296 -0.0126 0.0000 0.0000 -0.0168 -0.0056 0.0147 ( 38.11%) 0.6174* H 35 s(100.00%) 1.0000 0.0015 8. (1.97479) BD ( 1) C 3 - C 4 ( 48.97%) 0.6998* C 3 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.04%) -0.0000 0.5772 -0.0004 0.0025 0.0000 0.0000 0.3623 -0.0124 -0.7313 -0.0089 0.0000 0.0000 -0.0147 -0.0064 0.0136 ( 51.03%) 0.7144* C 4 s( 32.14%)p 2.11( 67.82%)d 0.00( 0.04%) -0.0001 0.5669 0.0016 -0.0001 0.0000 0.0000 -0.3614 -0.0127 0.7398 -0.0060 0.0000 0.0000 -0.0128 -0.0044 0.0145 9. (1.97697) BD ( 1) C 3 - H 34 ( 61.21%) 0.7823* C 3 s( 29.41%)p 2.40( 70.53%)d 0.00( 0.05%) 0.0003 -0.5422 -0.0112 0.0023 0.0000 0.0000 0.8396 -0.0130 -0.0117 -0.0087 0.0000 0.0000 0.0012 0.0206 0.0107 ( 38.79%) 0.6229* H 34 s(100.00%) -1.0000 -0.0011 10. (1.96767) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 31.15%)p 2.21( 68.81%)d 0.00( 0.04%) -0.0001 0.5581 0.0072 0.0001 0.0000 0.0000 0.8291 -0.0134 -0.0229 -0.0037 0.0000 0.0000 -0.0006 -0.0184 -0.0082 ( 50.00%) 0.7071* C 5 s( 31.15%)p 2.21( 68.81%)d 0.00( 0.04%) -0.0001 0.5581 0.0072 0.0001 0.0000 0.0000 -0.8291 0.0134 -0.0229 -0.0037 0.0000 0.0000 0.0006 -0.0184 -0.0082 11. (1.97952) BD ( 1) C 4 - C 21 ( 50.77%) 0.7126* C 4 s( 36.65%)p 1.73( 63.32%)d 0.00( 0.04%) -0.0001 0.6053 -0.0099 0.0001 0.0000 0.0000 -0.4260 -0.0016 -0.6720 -0.0078 0.0000 0.0000 0.0150 -0.0061 0.0098 ( 49.23%) 0.7016* C 21 s( 38.62%)p 1.59( 61.34%)d 0.00( 0.04%) 0.0000 0.6213 -0.0135 0.0011 0.0000 0.0000 0.3614 0.0067 0.6948 0.0040 0.0000 0.0000 0.0143 -0.0052 0.0121 12. (1.76311) BD ( 2) C 4 - C 21 ( 50.47%) 0.7104* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0120 -0.0153 0.0000 0.0000 0.0000 ( 49.53%) 0.7038* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0008 0.0000 0.0000 0.0000 0.0000 0.0073 0.0181 0.0000 0.0000 0.0000 13. (1.97479) BD ( 1) C 5 - C 6 ( 51.03%) 0.7144* C 5 s( 32.14%)p 2.11( 67.82%)d 0.00( 0.04%) -0.0001 0.5669 0.0016 -0.0001 0.0000 0.0000 0.3614 0.0127 0.7398 -0.0060 0.0000 0.0000 0.0128 -0.0044 0.0145 ( 48.97%) 0.6998* C 6 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.04%) -0.0000 0.5772 -0.0004 0.0025 0.0000 0.0000 -0.3623 0.0124 -0.7313 -0.0089 0.0000 0.0000 0.0147 -0.0064 0.0136 14. (1.97952) BD ( 1) C 5 - C 8 ( 50.77%) 0.7126* C 5 s( 36.65%)p 1.73( 63.32%)d 0.00( 0.04%) -0.0001 0.6053 -0.0099 0.0001 0.0000 0.0000 0.4260 0.0016 -0.6720 -0.0078 0.0000 0.0000 -0.0150 -0.0061 0.0098 ( 49.23%) 0.7016* C 8 s( 38.62%)p 1.59( 61.34%)d 0.00( 0.04%) 0.0000 0.6213 -0.0135 0.0011 0.0000 0.0000 -0.3614 -0.0067 0.6948 0.0040 0.0000 0.0000 -0.0143 -0.0052 0.0121 15. (1.76311) BD ( 2) C 5 - C 8 ( 50.47%) 0.7104* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0008 0.0000 0.0000 0.0000 0.0000 0.0120 -0.0153 0.0000 0.0000 0.0000 ( 49.53%) 0.7038* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0073 0.0181 0.0000 0.0000 0.0000 16. (1.97697) BD ( 1) C 6 - H 7 ( 61.21%) 0.7823* C 6 s( 29.41%)p 2.40( 70.53%)d 0.00( 0.05%) -0.0003 0.5422 0.0112 -0.0023 0.0000 0.0000 0.8396 -0.0130 0.0117 0.0087 0.0000 0.0000 0.0012 -0.0206 -0.0107 ( 38.79%) 0.6229* H 7 s(100.00%) 1.0000 0.0011 17. (1.97668) BD ( 1) C 8 - C 9 ( 49.01%) 0.7001* C 8 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) -0.0000 0.5942 -0.0061 0.0001 0.0000 0.0000 0.7954 0.0016 -0.1178 -0.0023 0.0000 0.0000 -0.0057 -0.0172 -0.0077 ( 50.99%) 0.7141* C 9 s( 33.18%)p 2.01( 66.79%)d 0.00( 0.04%) -0.0001 0.5760 -0.0004 -0.0005 0.0000 0.0000 -0.7717 0.0078 0.2689 -0.0028 0.0000 0.0000 -0.0086 -0.0158 -0.0064 18. (1.97167) BD ( 1) C 8 - H 20 ( 60.61%) 0.7785* C 8 s( 26.08%)p 2.83( 73.86%)d 0.00( 0.06%) 0.0004 -0.5104 -0.0169 0.0012 0.0000 0.0000 0.4860 -0.0044 0.7088 -0.0053 0.0000 0.0000 -0.0193 0.0085 -0.0141 ( 39.39%) 0.6276* H 20 s(100.00%) -1.0000 -0.0016 19. (1.97528) BD ( 1) C 9 - C 10 ( 51.14%) 0.7151* C 9 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) -0.0002 0.5870 -0.0022 0.0010 0.0000 0.0000 0.6194 -0.0098 0.5206 0.0159 0.0000 0.0000 0.0150 -0.0115 0.0009 ( 48.86%) 0.6990* C 10 s( 34.82%)p 1.87( 65.14%)d 0.00( 0.04%) -0.0000 0.5900 -0.0047 0.0027 0.0000 0.0000 -0.6618 -0.0166 -0.4615 0.0121 0.0000 0.0000 0.0160 -0.0126 0.0018 20. (1.97442) BD ( 1) C 9 - C 14 ( 51.09%) 0.7148* C 9 s( 32.33%)p 2.09( 67.63%)d 0.00( 0.04%) -0.0001 0.5686 0.0010 -0.0003 0.0000 0.0000 0.1420 -0.0109 -0.8100 -0.0049 0.0000 0.0000 -0.0049 -0.0021 0.0186 ( 48.91%) 0.6993* C 14 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) 0.0000 0.5912 -0.0025 0.0030 0.0000 0.0000 -0.1535 -0.0170 0.7913 0.0035 0.0000 0.0000 -0.0055 -0.0023 0.0196 21. (1.59995) BD ( 2) C 9 - C 14 ( 50.57%) 0.7111* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0012 0.0000 0.0000 0.0000 0.0000 0.0062 -0.0154 0.0000 0.0000 0.0000 ( 49.43%) 0.7031* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0067 0.0169 0.0000 0.0000 0.0000 22. (1.98005) BD ( 1) C 10 - C 11 ( 50.17%) 0.7083* C 10 s( 35.72%)p 1.80( 64.24%)d 0.00( 0.04%) -0.0001 0.5976 -0.0094 -0.0005 0.0000 0.0000 0.7422 0.0272 -0.3007 0.0206 0.0000 0.0000 -0.0128 -0.0140 -0.0031 ( 49.83%) 0.7059* C 11 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0000 0.5948 -0.0080 0.0009 0.0000 0.0000 -0.7418 -0.0032 0.3071 0.0353 0.0000 0.0000 -0.0094 -0.0168 -0.0061 23. (1.68713) BD ( 2) C 10 - C 11 ( 50.23%) 0.7088* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0132 -0.0148 0.0000 0.0000 0.0000 ( 49.77%) 0.7055* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0126 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.0021 0.0000 0.0000 0.0000 24. (1.97841) BD ( 1) C 10 - H 19 ( 61.24%) 0.7826* C 10 s( 29.42%)p 2.40( 70.53%)d 0.00( 0.05%) -0.0003 0.5422 0.0110 -0.0017 0.0000 0.0000 -0.0986 0.0097 0.8339 -0.0115 0.0000 0.0000 -0.0036 -0.0010 0.0230 ( 38.76%) 0.6226* H 19 s(100.00%) 1.0000 0.0012 25. (1.98093) BD ( 1) C 11 - C 12 ( 50.08%) 0.7077* C 11 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5934 -0.0081 0.0006 0.0000 0.0000 0.1481 0.0341 -0.7901 -0.0112 0.0000 0.0000 -0.0035 -0.0017 0.0194 ( 49.92%) 0.7065* C 12 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0001 0.5918 -0.0079 0.0005 0.0000 0.0000 -0.1023 0.0295 0.7984 0.0221 0.0000 0.0000 -0.0071 -0.0023 0.0186 26. (1.98228) BD ( 1) C 11 - H 18 ( 61.92%) 0.7869* C 11 s( 29.37%)p 2.40( 70.58%)d 0.00( 0.05%) -0.0003 0.5417 0.0129 -0.0012 0.0000 0.0000 0.6527 -0.0115 0.5287 -0.0106 0.0000 0.0000 0.0192 -0.0126 0.0028 ( 38.08%) 0.6171* H 18 s(100.00%) 1.0000 0.0014 27. (1.98056) BD ( 1) C 12 - C 13 ( 49.89%) 0.7063* C 12 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0000 0.5918 -0.0075 0.0006 0.0000 0.0000 -0.6171 0.0071 -0.5170 -0.0361 0.0000 0.0000 0.0155 -0.0127 0.0005 ( 50.11%) 0.7079* C 13 s( 35.07%)p 1.85( 64.89%)d 0.00( 0.04%) -0.0000 0.5921 -0.0074 0.0006 0.0000 0.0000 0.6493 0.0326 0.4754 -0.0156 0.0000 0.0000 0.0163 -0.0107 0.0037 28. (1.64827) BD ( 2) C 12 - C 13 ( 49.89%) 0.7063* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0134 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.0024 0.0000 0.0000 0.0000 ( 50.11%) 0.7079* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0066 0.0190 0.0000 0.0000 0.0000 29. (1.98340) BD ( 1) C 12 - H 17 ( 61.92%) 0.7869* C 12 s( 29.91%)p 2.34( 70.04%)d 0.00( 0.05%) -0.0003 0.5468 0.0122 -0.0009 0.0000 0.0000 0.7792 -0.0136 -0.3049 0.0051 0.0000 0.0000 -0.0132 -0.0176 -0.0064 ( 38.08%) 0.6171* H 17 s(100.00%) 1.0000 0.0014 30. (1.98106) BD ( 1) C 13 - C 14 ( 49.87%) 0.7062* C 13 s( 35.35%)p 1.83( 64.61%)d 0.00( 0.04%) -0.0000 0.5945 -0.0091 0.0005 0.0000 0.0000 -0.7504 -0.0277 0.2857 -0.0230 0.0000 0.0000 -0.0133 -0.0151 -0.0029 ( 50.13%) 0.7080* C 14 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0000 0.6002 -0.0123 0.0001 0.0000 0.0000 0.7382 0.0033 -0.3050 -0.0353 0.0000 0.0000 -0.0095 -0.0159 -0.0059 31. (1.98229) BD ( 1) C 13 - H 16 ( 61.97%) 0.7872* C 13 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) 0.0003 -0.5435 -0.0133 0.0009 0.0000 0.0000 -0.1135 0.0012 0.8312 -0.0159 0.0000 0.0000 0.0049 0.0012 -0.0224 ( 38.03%) 0.6166* H 16 s(100.00%) -1.0000 -0.0014 32. (1.98198) BD ( 1) C 14 - H 15 ( 61.59%) 0.7848* C 14 s( 28.96%)p 2.45( 70.99%)d 0.00( 0.05%) 0.0004 -0.5380 -0.0118 0.0025 0.0000 0.0000 0.6558 -0.0160 0.5287 0.0000 0.0000 0.0000 -0.0192 0.0129 -0.0027 ( 38.41%) 0.6198* H 15 s(100.00%) -1.0000 -0.0018 33. (1.97668) BD ( 1) C 21 - C 22 ( 49.01%) 0.7001* C 21 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) -0.0000 0.5942 -0.0061 0.0001 0.0000 0.0000 -0.7954 -0.0016 -0.1178 -0.0023 0.0000 0.0000 0.0057 -0.0172 -0.0077 ( 50.99%) 0.7141* C 22 s( 33.18%)p 2.01( 66.79%)d 0.00( 0.04%) -0.0001 0.5760 -0.0004 -0.0005 0.0000 0.0000 0.7717 -0.0078 0.2689 -0.0028 0.0000 0.0000 0.0086 -0.0158 -0.0064 34. (1.97167) BD ( 1) C 21 - H 33 ( 60.61%) 0.7785* C 21 s( 26.08%)p 2.83( 73.86%)d 0.00( 0.06%) 0.0004 -0.5104 -0.0169 0.0012 0.0000 0.0000 -0.4860 0.0044 0.7088 -0.0053 0.0000 0.0000 0.0193 0.0085 -0.0141 ( 39.39%) 0.6276* H 33 s(100.00%) -1.0000 -0.0016 35. (1.97528) BD ( 1) C 22 - C 23 ( 51.14%) 0.7151* C 22 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) -0.0002 0.5870 -0.0022 0.0010 0.0000 0.0000 -0.6194 0.0098 0.5206 0.0159 0.0000 0.0000 -0.0150 -0.0115 0.0009 ( 48.86%) 0.6990* C 23 s( 34.82%)p 1.87( 65.14%)d 0.00( 0.04%) -0.0000 0.5900 -0.0047 0.0027 0.0000 0.0000 0.6618 0.0166 -0.4615 0.0121 0.0000 0.0000 -0.0160 -0.0126 0.0018 36. (1.97442) BD ( 1) C 22 - C 27 ( 51.09%) 0.7148* C 22 s( 32.33%)p 2.09( 67.63%)d 0.00( 0.04%) -0.0001 0.5686 0.0010 -0.0003 0.0000 0.0000 -0.1420 0.0109 -0.8100 -0.0049 0.0000 0.0000 0.0049 -0.0021 0.0186 ( 48.91%) 0.6993* C 27 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) 0.0000 0.5912 -0.0025 0.0030 0.0000 0.0000 0.1535 0.0170 0.7913 0.0035 0.0000 0.0000 0.0055 -0.0023 0.0196 37. (1.59995) BD ( 2) C 22 - C 27 ( 50.57%) 0.7111* C 22 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.0154 0.0000 0.0000 0.0000 ( 49.43%) 0.7031* C 27 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0067 0.0169 0.0000 0.0000 0.0000 38. (1.98005) BD ( 1) C 23 - C 24 ( 50.17%) 0.7083* C 23 s( 35.72%)p 1.80( 64.24%)d 0.00( 0.04%) -0.0001 0.5976 -0.0094 -0.0005 0.0000 0.0000 -0.7422 -0.0272 -0.3007 0.0206 0.0000 0.0000 0.0128 -0.0140 -0.0031 ( 49.83%) 0.7059* C 24 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0000 0.5948 -0.0080 0.0009 0.0000 0.0000 0.7418 0.0032 0.3071 0.0353 0.0000 0.0000 0.0094 -0.0168 -0.0061 39. (1.68713) BD ( 2) C 23 - C 24 ( 50.23%) 0.7088* C 23 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.0148 0.0000 0.0000 0.0000 ( 49.77%) 0.7055* C 24 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0200 -0.0021 0.0000 0.0000 0.0000 40. (1.97841) BD ( 1) C 23 - H 32 ( 61.24%) 0.7826* C 23 s( 29.42%)p 2.40( 70.53%)d 0.00( 0.05%) -0.0003 0.5422 0.0110 -0.0017 0.0000 0.0000 0.0986 -0.0097 0.8339 -0.0115 0.0000 0.0000 0.0036 -0.0010 0.0230 ( 38.76%) 0.6226* H 32 s(100.00%) 1.0000 0.0012 41. (1.98093) BD ( 1) C 24 - C 25 ( 50.08%) 0.7077* C 24 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5934 -0.0081 0.0006 0.0000 0.0000 -0.1481 -0.0341 -0.7901 -0.0112 0.0000 0.0000 0.0035 -0.0017 0.0194 ( 49.92%) 0.7065* C 25 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0001 0.5918 -0.0079 0.0005 0.0000 0.0000 0.1023 -0.0295 0.7984 0.0221 0.0000 0.0000 0.0071 -0.0023 0.0186 42. (1.98228) BD ( 1) C 24 - H 31 ( 61.92%) 0.7869* C 24 s( 29.37%)p 2.40( 70.58%)d 0.00( 0.05%) 0.0003 -0.5417 -0.0129 0.0012 0.0000 0.0000 0.6527 -0.0115 -0.5287 0.0106 0.0000 0.0000 0.0192 0.0126 -0.0028 ( 38.08%) 0.6171* H 31 s(100.00%) -1.0000 -0.0014 43. (1.98056) BD ( 1) C 25 - C 26 ( 49.89%) 0.7063* C 25 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0000 0.5918 -0.0075 0.0006 0.0000 0.0000 0.6171 -0.0071 -0.5170 -0.0361 0.0000 0.0000 -0.0155 -0.0127 0.0005 ( 50.11%) 0.7079* C 26 s( 35.07%)p 1.85( 64.89%)d 0.00( 0.04%) -0.0000 0.5921 -0.0074 0.0006 0.0000 0.0000 -0.6493 -0.0326 0.4754 -0.0156 0.0000 0.0000 -0.0163 -0.0107 0.0037 44. (1.64827) BD ( 2) C 25 - C 26 ( 49.89%) 0.7063* C 25 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0134 0.0000 0.0000 0.0000 0.0000 0.0202 -0.0024 0.0000 0.0000 0.0000 ( 50.11%) 0.7079* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0190 0.0000 0.0000 0.0000 45. (1.98340) BD ( 1) C 25 - H 30 ( 61.92%) 0.7869* C 25 s( 29.91%)p 2.34( 70.04%)d 0.00( 0.05%) 0.0003 -0.5468 -0.0122 0.0009 0.0000 0.0000 0.7792 -0.0136 0.3049 -0.0051 0.0000 0.0000 -0.0132 0.0176 0.0064 ( 38.08%) 0.6171* H 30 s(100.00%) -1.0000 -0.0014 46. (1.98106) BD ( 1) C 26 - C 27 ( 49.87%) 0.7062* C 26 s( 35.35%)p 1.83( 64.61%)d 0.00( 0.04%) -0.0000 0.5945 -0.0091 0.0005 0.0000 0.0000 0.7504 0.0277 0.2857 -0.0230 0.0000 0.0000 0.0133 -0.0151 -0.0029 ( 50.13%) 0.7080* C 27 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0000 0.6002 -0.0123 0.0001 0.0000 0.0000 -0.7382 -0.0033 -0.3050 -0.0353 0.0000 0.0000 0.0095 -0.0159 -0.0059 47. (1.98229) BD ( 1) C 26 - H 29 ( 61.97%) 0.7872* C 26 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) 0.0003 -0.5435 -0.0133 0.0009 0.0000 0.0000 0.1135 -0.0012 0.8312 -0.0159 0.0000 0.0000 -0.0049 0.0012 -0.0224 ( 38.03%) 0.6166* H 29 s(100.00%) -1.0000 -0.0014 48. (1.98198) BD ( 1) C 27 - H 28 ( 61.59%) 0.7848* C 27 s( 28.96%)p 2.45( 70.99%)d 0.00( 0.05%) -0.0004 0.5380 0.0118 -0.0025 0.0000 0.0000 0.6558 -0.0160 -0.5287 -0.0000 0.0000 0.0000 -0.0192 -0.0129 0.0027 ( 38.41%) 0.6198* H 28 s(100.00%) 1.0000 0.0018 49. (1.99907) CR ( 1) C 1 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 50. (1.99907) CR ( 1) C 2 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 51. (1.99906) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 52. (1.99900) CR ( 1) C 4 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 53. (1.99900) CR ( 1) C 5 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 54. (1.99906) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 55. (1.99909) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 56. (1.99902) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 57. (1.99906) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 58. (1.99911) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 59. (1.99909) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 60. (1.99909) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 61. (1.99909) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 62. (1.99909) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 63. (1.99902) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 64. (1.99906) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 65. (1.99911) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 66. (1.99909) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 67. (1.99909) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 68. (1.99909) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 69. (0.00488) RY*( 1) C 1 s( 0.12%)p99.99( 92.61%)d60.21( 7.27%) -0.0000 -0.0127 0.0300 0.0122 0.0000 0.0000 0.0197 0.4752 0.0246 0.8363 0.0000 0.0000 -0.2277 -0.0516 -0.1348 70. (0.00287) RY*( 2) C 1 s( 2.05%)p47.06( 96.67%)d 0.62( 1.27%) 0.0000 0.0043 0.1425 0.0145 -0.0000 -0.0000 0.0326 -0.8535 -0.0247 0.4864 -0.0000 -0.0000 -0.0398 0.0616 0.0858 71. (0.00096) RY*( 3) C 1 s( 0.00%)p 1.00( 57.93%)d 0.73( 42.07%) 0.0000 0.0000 0.0000 0.0000 0.0195 0.7608 0.0000 0.0000 0.0000 0.0000 -0.6349 0.1329 0.0000 0.0000 0.0000 72. (0.00029) RY*( 4) C 1 s( 0.00%)p 1.00( 36.46%)d 1.74( 63.54%) 0.0000 0.0000 0.0000 0.0000 -0.0046 0.6038 0.0000 0.0000 0.0000 0.0000 0.6181 -0.5033 0.0000 0.0000 0.0000 73. (0.00024) RY*( 5) C 1 s( 95.34%)p 0.02( 1.80%)d 0.03( 2.87%) 0.0000 0.0012 0.9747 0.0579 0.0000 0.0000 -0.0083 0.1179 -0.0165 -0.0609 0.0000 0.0000 0.1658 -0.0323 -0.0122 74. (0.00011) RY*( 6) C 1 s( 2.62%)p 0.63( 1.65%)d36.54( 95.73%) 0.0000 0.0019 0.0712 0.1454 0.0000 0.0000 -0.0233 0.1196 0.0117 -0.0386 0.0000 0.0000 -0.4041 0.5930 0.6651 75. (0.00004) RY*( 7) C 1 s( 43.75%)p 0.02( 0.68%)d 1.27( 55.57%) 76. (0.00001) RY*( 8) C 1 s( 13.29%)p 0.50( 6.58%)d 6.03( 80.13%) 77. (0.00001) RY*( 9) C 1 s( 42.86%)p 0.00( 0.11%)d 1.33( 57.03%) 78. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 5.66%)d16.66( 94.34%) 79. (0.00488) RY*( 1) C 2 s( 0.12%)p99.99( 92.61%)d60.21( 7.27%) 0.0000 -0.0127 0.0300 0.0122 0.0000 0.0000 -0.0197 -0.4752 0.0246 0.8363 0.0000 0.0000 0.2277 -0.0516 -0.1348 80. (0.00287) RY*( 2) C 2 s( 2.05%)p47.06( 96.67%)d 0.62( 1.27%) 0.0000 0.0043 0.1425 0.0145 0.0000 0.0000 -0.0326 0.8535 -0.0247 0.4864 0.0000 0.0000 0.0398 0.0616 0.0858 81. (0.00096) RY*( 3) C 2 s( 0.00%)p 1.00( 57.93%)d 0.73( 42.07%) 0.0000 0.0000 0.0000 0.0000 0.0195 0.7608 0.0000 0.0000 0.0000 0.0000 0.6349 0.1329 0.0000 0.0000 0.0000 82. (0.00029) RY*( 4) C 2 s( 0.00%)p 1.00( 36.46%)d 1.74( 63.54%) 0.0000 0.0000 0.0000 0.0000 0.0046 -0.6038 0.0000 0.0000 0.0000 0.0000 0.6181 0.5033 0.0000 0.0000 0.0000 83. (0.00024) RY*( 5) C 2 s( 95.34%)p 0.02( 1.80%)d 0.03( 2.87%) -0.0000 0.0012 0.9747 0.0579 0.0000 0.0000 0.0083 -0.1179 -0.0165 -0.0609 0.0000 0.0000 -0.1658 -0.0323 -0.0122 84. (0.00011) RY*( 6) C 2 s( 2.62%)p 0.63( 1.65%)d36.54( 95.73%) -0.0000 0.0019 0.0712 0.1454 0.0000 0.0000 0.0233 -0.1196 0.0117 -0.0386 0.0000 0.0000 0.4041 0.5930 0.6651 85. (0.00004) RY*( 7) C 2 s( 43.75%)p 0.02( 0.68%)d 1.27( 55.57%) 86. (0.00001) RY*( 8) C 2 s( 13.29%)p 0.50( 6.58%)d 6.03( 80.13%) 87. (0.00001) RY*( 9) C 2 s( 42.86%)p 0.00( 0.11%)d 1.33( 57.03%) 88. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 5.66%)d16.66( 94.34%) 89. (0.00446) RY*( 1) C 3 s( 0.06%)p99.99( 92.72%)d99.99( 7.23%) 0.0000 0.0068 0.0215 0.0067 0.0000 0.0000 0.0262 0.9624 -0.0012 0.0182 0.0000 0.0000 0.0114 -0.1493 -0.2233 90. (0.00267) RY*( 2) C 3 s( 0.20%)p99.99( 97.43%)d11.90( 2.37%) 0.0000 -0.0190 0.0240 0.0325 0.0000 0.0000 -0.0028 -0.0144 -0.0254 0.9866 0.0000 0.0000 -0.1520 0.0247 -0.0035 91. (0.00089) RY*( 3) C 3 s( 0.00%)p 1.00( 51.26%)d 0.95( 48.74%) 0.0000 0.0000 0.0000 0.0000 0.0163 0.7158 0.0000 0.0000 0.0000 0.0000 0.0859 -0.6928 0.0000 0.0000 0.0000 92. (0.00037) RY*( 4) C 3 s( 92.40%)p 0.01( 0.72%)d 0.07( 6.88%) -0.0000 0.0026 0.9576 0.0834 0.0000 0.0000 0.0164 -0.0563 0.0145 -0.0598 0.0000 0.0000 -0.2244 -0.0628 -0.1204 93. (0.00029) RY*( 5) C 3 s( 0.00%)p 1.00( 40.94%)d 1.44( 59.06%) 0.0000 0.0000 0.0000 0.0000 -0.0109 0.6397 0.0000 0.0000 0.0000 0.0000 0.3172 0.7000 0.0000 0.0000 0.0000 94. (0.00008) RY*( 6) C 3 s( 13.90%)p 0.14( 2.01%)d 6.05( 84.09%) 95. (0.00004) RY*( 7) C 3 s( 64.38%)p 0.02( 1.38%)d 0.53( 34.24%) 96. (0.00002) RY*( 8) C 3 s( 5.72%)p 0.57( 3.24%)d15.91( 91.04%) 97. (0.00001) RY*( 9) C 3 s( 23.40%)p 0.11( 2.58%)d 3.16( 74.01%) 98. (0.00001) RY*(10) C 3 s( 0.00%)p 1.00( 7.85%)d11.74( 92.15%) 99. (0.00568) RY*( 1) C 4 s( 0.04%)p99.99( 96.22%)d89.78( 3.74%) 0.0000 0.0134 0.0134 -0.0076 0.0000 0.0000 0.0008 0.2541 0.0043 0.9474 0.0000 0.0000 0.1803 0.0352 0.0604 100. (0.00492) RY*( 2) C 4 s( 0.29%)p99.99( 93.92%)d20.22( 5.79%) -0.0000 -0.0119 0.0518 0.0061 -0.0000 -0.0000 -0.0109 -0.9353 -0.0057 0.2534 -0.0000 -0.0000 0.0730 -0.1050 -0.2038 101. (0.00095) RY*( 3) C 4 s( 0.00%)p 1.00( 39.23%)d 1.55( 60.77%) 0.0000 0.0000 0.0000 0.0000 0.0145 0.6262 0.0000 0.0000 0.0000 0.0000 0.3964 0.6713 0.0000 0.0000 0.0000 102. (0.00050) RY*( 4) C 4 s( 95.60%)p 0.00( 0.20%)d 0.04( 4.20%) 0.0000 0.0018 0.9777 -0.0137 0.0000 0.0000 -0.0095 0.0396 -0.0112 0.0137 0.0000 0.0000 -0.2041 -0.0098 0.0162 103. (0.00043) RY*( 5) C 4 s( 0.00%)p 1.00( 2.11%)d46.30( 97.89%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.1454 0.0000 0.0000 0.0000 0.0000 0.7866 -0.6001 0.0000 0.0000 0.0000 104. (0.00022) RY*( 6) C 4 s( 0.00%)p 1.00( 58.70%)d 0.70( 41.30%) 0.0000 0.0000 0.0000 0.0000 -0.0130 0.7660 0.0000 0.0000 0.0000 0.0000 -0.4733 -0.4348 0.0000 0.0000 0.0000 105. (0.00010) RY*( 7) C 4 s( 25.59%)p 0.12( 2.98%)d 2.79( 71.43%) 0.0000 0.0006 0.1839 0.4712 0.0000 0.0000 0.0003 0.0436 0.0158 -0.1664 0.0000 0.0000 0.8323 0.1051 -0.1025 106. (0.00010) RY*( 8) C 4 s( 13.13%)p 0.37( 4.84%)d 6.25( 82.03%) 107. (0.00004) RY*( 9) C 4 s( 43.09%)p 0.04( 1.81%)d 1.28( 55.10%) 108. (0.00002) RY*(10) C 4 s( 22.32%)p 0.00( 0.08%)d 3.48( 77.60%) 109. (0.00568) RY*( 1) C 5 s( 0.04%)p99.99( 96.22%)d89.78( 3.74%) 0.0000 0.0134 0.0134 -0.0076 0.0000 0.0000 -0.0008 -0.2541 0.0043 0.9474 0.0000 0.0000 -0.1803 0.0352 0.0604 110. (0.00492) RY*( 2) C 5 s( 0.29%)p99.99( 93.92%)d20.22( 5.79%) -0.0000 -0.0119 0.0518 0.0061 0.0000 0.0000 0.0109 0.9353 -0.0057 0.2534 0.0000 0.0000 -0.0730 -0.1050 -0.2038 111. (0.00095) RY*( 3) C 5 s( 0.00%)p 1.00( 39.23%)d 1.55( 60.77%) 0.0000 0.0000 0.0000 0.0000 0.0145 0.6262 0.0000 0.0000 0.0000 0.0000 -0.3964 0.6713 0.0000 0.0000 0.0000 112. (0.00050) RY*( 4) C 5 s( 95.60%)p 0.00( 0.20%)d 0.04( 4.20%) -0.0000 0.0018 0.9777 -0.0137 0.0000 0.0000 0.0095 -0.0396 -0.0112 0.0137 0.0000 0.0000 0.2041 -0.0098 0.0162 113. (0.00043) RY*( 5) C 5 s( 0.00%)p 1.00( 2.11%)d46.30( 97.89%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.1454 0.0000 0.0000 0.0000 0.0000 0.7866 0.6001 0.0000 0.0000 0.0000 114. (0.00022) RY*( 6) C 5 s( 0.00%)p 1.00( 58.70%)d 0.70( 41.30%) 0.0000 0.0000 0.0000 0.0000 -0.0130 0.7660 0.0000 0.0000 0.0000 0.0000 0.4733 -0.4348 0.0000 0.0000 0.0000 115. (0.00010) RY*( 7) C 5 s( 25.59%)p 0.12( 2.98%)d 2.79( 71.43%) 0.0000 0.0006 0.1839 0.4712 -0.0000 -0.0000 -0.0003 -0.0436 0.0158 -0.1664 -0.0000 -0.0000 -0.8323 0.1051 -0.1025 116. (0.00010) RY*( 8) C 5 s( 13.13%)p 0.37( 4.84%)d 6.25( 82.03%) 117. (0.00004) RY*( 9) C 5 s( 43.09%)p 0.04( 1.81%)d 1.28( 55.10%) 118. (0.00002) RY*(10) C 5 s( 22.32%)p 0.00( 0.08%)d 3.48( 77.60%) 119. (0.00446) RY*( 1) C 6 s( 0.06%)p99.99( 92.72%)d99.99( 7.23%) 0.0000 0.0068 0.0215 0.0067 -0.0000 -0.0000 -0.0262 -0.9624 -0.0012 0.0182 -0.0000 -0.0000 -0.0114 -0.1493 -0.2233 120. (0.00267) RY*( 2) C 6 s( 0.20%)p99.99( 97.43%)d11.90( 2.37%) 0.0000 -0.0190 0.0240 0.0325 0.0000 0.0000 0.0028 0.0144 -0.0254 0.9866 0.0000 0.0000 0.1520 0.0247 -0.0035 121. (0.00089) RY*( 3) C 6 s( 0.00%)p 1.00( 51.26%)d 0.95( 48.74%) 0.0000 0.0000 0.0000 0.0000 0.0163 0.7158 0.0000 0.0000 0.0000 0.0000 -0.0859 -0.6928 0.0000 0.0000 0.0000 122. (0.00037) RY*( 4) C 6 s( 92.40%)p 0.01( 0.72%)d 0.07( 6.88%) -0.0000 0.0026 0.9576 0.0834 0.0000 0.0000 -0.0164 0.0563 0.0145 -0.0598 0.0000 0.0000 0.2244 -0.0628 -0.1204 123. (0.00029) RY*( 5) C 6 s( 0.00%)p 1.00( 40.94%)d 1.44( 59.06%) 0.0000 0.0000 0.0000 0.0000 -0.0109 0.6397 0.0000 0.0000 0.0000 0.0000 -0.3172 0.7000 0.0000 0.0000 0.0000 124. (0.00008) RY*( 6) C 6 s( 13.90%)p 0.14( 2.01%)d 6.05( 84.09%) 125. (0.00004) RY*( 7) C 6 s( 64.38%)p 0.02( 1.38%)d 0.53( 34.24%) 126. (0.00002) RY*( 8) C 6 s( 5.72%)p 0.57( 3.24%)d15.91( 91.04%) 127. (0.00001) RY*( 9) C 6 s( 23.40%)p 0.11( 2.58%)d 3.16( 74.01%) 128. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 7.85%)d11.74( 92.15%) 129. (0.00122) RY*( 1) H 7 s(100.00%) -0.0011 1.0000 130. (0.00575) RY*( 1) C 8 s( 0.96%)p98.84( 95.06%)d 4.14( 3.98%) 0.0000 -0.0023 0.0963 0.0187 0.0000 0.0000 0.0079 0.4987 0.0107 0.8377 0.0000 0.0000 0.1855 0.0199 0.0710 131. (0.00218) RY*( 2) C 8 s( 0.07%)p99.99( 95.27%)d67.01( 4.66%) -0.0000 0.0024 0.0234 -0.0120 0.0000 0.0000 -0.0008 0.8364 0.0050 -0.5031 0.0000 0.0000 -0.0676 0.0915 0.1834 132. (0.00085) RY*( 3) C 8 s( 0.00%)p 1.00( 70.21%)d 0.42( 29.79%) 0.0000 0.0000 0.0000 0.0000 0.0073 0.8379 0.0000 0.0000 0.0000 0.0000 0.4897 -0.2411 0.0000 0.0000 0.0000 133. (0.00055) RY*( 4) C 8 s( 0.00%)p 1.00( 28.19%)d 2.55( 71.81%) 0.0000 0.0000 0.0000 0.0000 0.0153 -0.5307 0.0000 0.0000 0.0000 0.0000 0.6275 -0.5695 0.0000 0.0000 0.0000 134. (0.00034) RY*( 5) C 8 s( 91.25%)p 0.01( 0.95%)d 0.09( 7.80%) -0.0000 0.0038 0.9495 0.1048 0.0000 0.0000 0.0026 -0.0106 0.0211 -0.0948 0.0000 0.0000 0.0575 -0.1344 -0.2379 135. (0.00009) RY*( 6) C 8 s( 9.08%)p 0.54( 4.95%)d 9.46( 85.97%) 136. (0.00005) RY*( 7) C 8 s( 84.35%)p 0.00( 0.05%)d 0.18( 15.59%) 137. (0.00002) RY*( 8) C 8 s( 4.31%)p 0.87( 3.77%)d21.33( 91.92%) 138. (0.00002) RY*( 9) C 8 s( 9.97%)p 0.01( 0.10%)d 9.02( 89.93%) 139. (0.00002) RY*(10) C 8 s( 0.00%)p 1.00( 1.64%)d60.06( 98.36%) 140. (0.00596) RY*( 1) C 9 s( 1.01%)p93.71( 94.83%)d 4.11( 4.16%) -0.0000 -0.0068 0.1000 0.0084 0.0000 0.0000 -0.0172 -0.4171 -0.0036 0.8798 0.0000 0.0000 -0.0151 0.1083 0.1721 141. (0.00486) RY*( 2) C 9 s( 0.03%)p99.99( 94.76%)d99.99( 5.21%) -0.0000 -0.0041 0.0081 0.0149 -0.0000 -0.0000 -0.0110 -0.8748 0.0091 -0.4268 -0.0000 -0.0000 0.2188 0.0488 0.0435 142. (0.00069) RY*( 3) C 9 s( 0.00%)p 1.00( 6.73%)d13.86( 93.27%) 0.0000 0.0000 0.0000 0.0000 -0.0102 -0.2592 0.0000 0.0000 0.0000 0.0000 0.9144 -0.3108 0.0000 0.0000 0.0000 143. (0.00061) RY*( 4) C 9 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 0.0000 0.0000 0.0000 0.0000 0.0128 -0.0654 0.0000 0.0000 0.0000 0.0000 0.3046 0.9502 0.0000 0.0000 0.0000 144. (0.00040) RY*( 5) C 9 s( 98.48%)p 0.01( 1.03%)d 0.00( 0.49%) -0.0000 0.0015 0.9922 -0.0174 0.0000 0.0000 0.0017 0.0635 0.0018 -0.0792 0.0000 0.0000 0.0677 -0.0167 -0.0004 145. (0.00030) RY*( 6) C 9 s( 0.00%)p 1.00( 92.86%)d 0.08( 7.14%) 0.0000 0.0000 0.0000 0.0000 -0.0031 0.9636 0.0000 0.0000 0.0000 0.0000 0.2666 -0.0191 0.0000 0.0000 0.0000 146. (0.00020) RY*( 7) C 9 s( 9.49%)p 0.41( 3.87%)d 9.13( 86.64%) -0.0000 0.0025 0.0687 0.3004 -0.0000 -0.0000 0.0117 -0.1434 0.0139 -0.1333 -0.0000 -0.0000 -0.9118 0.1569 0.1021 147. (0.00007) RY*( 8) C 9 s( 10.15%)p 0.38( 3.84%)d 8.47( 86.01%) 148. (0.00005) RY*( 9) C 9 s( 56.96%)p 0.03( 1.73%)d 0.73( 41.31%) 149. (0.00001) RY*(10) C 9 s( 23.91%)p 0.00( 0.01%)d 3.18( 76.08%) 150. (0.00449) RY*( 1) C 10 s( 0.31%)p99.99( 92.19%)d23.96( 7.49%) -0.0000 -0.0110 0.0535 0.0119 0.0000 0.0000 -0.0064 -0.0421 0.0262 0.9589 0.0000 0.0000 0.0871 -0.1011 -0.2390 151. (0.00229) RY*( 2) C 10 s( 0.07%)p99.99( 97.37%)d34.11( 2.55%) 0.0000 0.0121 0.0244 -0.0019 -0.0000 -0.0000 0.0273 -0.9848 0.0069 -0.0554 -0.0000 -0.0000 -0.1328 -0.0570 -0.0682 152. (0.00063) RY*( 3) C 10 s( 0.00%)p 1.00( 76.29%)d 0.31( 23.71%) 0.0000 0.0000 0.0000 0.0000 0.0077 0.8734 0.0000 0.0000 0.0000 0.0000 -0.4202 -0.2461 0.0000 0.0000 0.0000 153. (0.00056) RY*( 4) C 10 s( 0.00%)p 1.00( 18.79%)d 4.32( 81.21%) 0.0000 0.0000 0.0000 0.0000 -0.0091 0.4333 0.0000 0.0000 0.0000 0.0000 0.9012 -0.0010 0.0000 0.0000 0.0000 154. (0.00025) RY*( 5) C 10 s( 95.83%)p 0.00( 0.04%)d 0.04( 4.13%) 0.0000 0.0022 0.9724 0.1127 0.0000 0.0000 0.0055 0.0089 -0.0179 0.0006 0.0000 0.0000 -0.0231 0.1177 0.1641 155. (0.00010) RY*( 6) C 10 s( 4.25%)p 0.51( 2.15%)d22.02( 93.59%) -0.0000 0.0016 0.0087 0.2060 -0.0000 -0.0000 -0.0239 0.1447 -0.0003 0.0049 -0.0000 -0.0000 -0.9124 -0.0091 -0.3217 156. (0.00004) RY*( 7) C 10 s( 67.94%)p 0.01( 0.68%)d 0.46( 31.39%) 157. (0.00002) RY*( 8) C 10 s( 0.00%)p 1.00( 4.97%)d19.14( 95.03%) 158. (0.00002) RY*( 9) C 10 s( 9.64%)p 0.29( 2.81%)d 9.08( 87.54%) 159. (0.00002) RY*(10) C 10 s( 22.00%)p 0.22( 4.83%)d 3.33( 73.17%) 160. (0.00500) RY*( 1) C 11 s( 0.26%)p99.99( 92.82%)d26.31( 6.91%) -0.0000 -0.0128 0.0475 0.0143 0.0000 0.0000 0.0256 0.7305 0.0193 0.6273 0.0000 0.0000 -0.2548 0.0531 0.0375 161. (0.00287) RY*( 2) C 11 s( 0.39%)p99.99( 98.14%)d 3.71( 1.47%) 0.0000 -0.0008 0.0625 0.0064 -0.0000 -0.0000 -0.0251 0.6390 0.0301 -0.7560 -0.0000 -0.0000 -0.0422 -0.0475 -0.1030 162. (0.00067) RY*( 3) C 11 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0356 0.0000 0.0000 0.0000 0.0000 -0.6192 0.7844 0.0000 0.0000 0.0000 163. (0.00036) RY*( 4) C 11 s( 0.00%)p 1.00( 88.15%)d 0.13( 11.85%) 0.0000 0.0000 0.0000 0.0000 0.0057 0.9388 0.0000 0.0000 0.0000 0.0000 -0.2897 -0.1860 0.0000 0.0000 0.0000 164. (0.00027) RY*( 5) C 11 s( 97.49%)p 0.00( 0.45%)d 0.02( 2.05%) 0.0000 0.0027 0.9821 0.1021 0.0000 0.0000 -0.0134 -0.0499 -0.0151 0.0404 0.0000 0.0000 0.1321 -0.0123 -0.0540 165. (0.00011) RY*( 6) C 11 s( 0.29%)p 4.97( 1.45%)d99.99( 98.26%) -0.0000 0.0016 -0.0346 0.0413 -0.0000 -0.0000 0.0176 -0.0780 -0.0193 0.0877 -0.0000 -0.0000 -0.2262 -0.4138 -0.8719 166. (0.00005) RY*( 7) C 11 s( 54.63%)p 0.01( 0.32%)d 0.82( 45.05%) 167. (0.00001) RY*( 8) C 11 s( 17.28%)p 0.35( 6.12%)d 4.43( 76.60%) 168. (0.00001) RY*( 9) C 11 s( 29.69%)p 0.03( 0.79%)d 2.34( 69.52%) 169. (0.00000) RY*(10) C 11 s( 0.00%)p 1.00( 11.76%)d 7.51( 88.24%) 170. (0.00469) RY*( 1) C 12 s( 0.41%)p99.99( 91.68%)d19.31( 7.91%) 0.0000 -0.0129 0.0606 0.0161 0.0000 0.0000 0.0292 0.8877 -0.0108 -0.3575 0.0000 0.0000 0.1877 0.1316 0.1630 171. (0.00268) RY*( 2) C 12 s( 0.02%)p99.99( 98.60%)d77.42( 1.38%) -0.0000 0.0003 0.0133 0.0016 -0.0000 -0.0000 0.0143 -0.3705 0.0387 -0.9203 -0.0000 -0.0000 -0.0894 0.0395 0.0653 172. (0.00069) RY*( 3) C 12 s( 0.00%)p 1.00( 69.33%)d 0.44( 30.67%) 0.0000 0.0000 0.0000 0.0000 0.0019 0.8326 0.0000 0.0000 0.0000 0.0000 -0.4141 -0.3678 0.0000 0.0000 0.0000 173. (0.00057) RY*( 4) C 12 s( 0.00%)p 1.00( 22.51%)d 3.44( 77.49%) 0.0000 0.0000 0.0000 0.0000 0.0123 0.4743 0.0000 0.0000 0.0000 0.0000 0.1905 0.8594 0.0000 0.0000 0.0000 174. (0.00020) RY*( 5) C 12 s( 96.29%)p 0.00( 0.09%)d 0.04( 3.62%) -0.0000 0.0023 0.9765 0.0966 0.0000 0.0000 -0.0190 -0.0020 0.0057 0.0220 0.0000 0.0000 -0.1592 -0.0334 -0.0987 175. (0.00010) RY*( 6) C 12 s( 0.30%)p 4.67( 1.41%)d99.99( 98.29%) 176. (0.00005) RY*( 7) C 12 s( 50.94%)p 0.00( 0.21%)d 0.96( 48.85%) 177. (0.00001) RY*( 8) C 12 s( 4.07%)p 1.66( 6.75%)d21.92( 89.18%) 178. (0.00000) RY*( 9) C 12 s( 0.00%)p 1.00( 8.20%)d11.19( 91.80%) 179. (0.00001) RY*(10) C 12 s( 48.01%)p 0.03( 1.36%)d 1.05( 50.63%) 180. (0.00486) RY*( 1) C 13 s( 0.20%)p99.99( 92.54%)d36.91( 7.26%) 0.0000 -0.0124 0.0404 0.0135 -0.0000 -0.0000 0.0042 0.1169 -0.0320 -0.9543 -0.0000 -0.0000 0.0715 -0.1057 -0.2374 181. (0.00296) RY*( 2) C 13 s( 0.67%)p99.99( 98.00%)d 1.98( 1.33%) 0.0000 0.0001 0.0815 0.0067 0.0000 0.0000 -0.0401 0.9810 -0.0035 0.1265 0.0000 0.0000 -0.1076 -0.0087 -0.0402 182. (0.00067) RY*( 3) C 13 s( 0.00%)p 1.00( 3.21%)d30.18( 96.79%) 0.0000 0.0000 0.0000 0.0000 -0.0081 0.1789 0.0000 0.0000 0.0000 0.0000 0.9611 0.2103 0.0000 0.0000 0.0000 183. (0.00039) RY*( 4) C 13 s( 0.00%)p 1.00( 86.98%)d 0.15( 13.02%) 0.0000 0.0000 0.0000 0.0000 0.0077 0.9326 0.0000 0.0000 0.0000 0.0000 -0.2337 0.2750 0.0000 0.0000 0.0000 184. (0.00027) RY*( 5) C 13 s( 97.03%)p 0.01( 0.69%)d 0.02( 2.28%) -0.0000 0.0020 0.9817 0.0808 0.0000 0.0000 -0.0004 -0.0798 0.0204 -0.0102 0.0000 0.0000 -0.0442 0.0709 0.1257 185. (0.00010) RY*( 6) C 13 s( 0.64%)p 2.11( 1.34%)d99.99( 98.02%) -0.0000 0.0014 -0.0196 0.0773 -0.0000 -0.0000 0.0261 -0.1122 0.0026 -0.0112 -0.0000 -0.0000 -0.9515 -0.0683 -0.2651 186. (0.00004) RY*( 7) C 13 s( 56.56%)p 0.01( 0.48%)d 0.76( 42.96%) 187. (0.00000) RY*( 8) C 13 s( 0.00%)p 1.00( 9.86%)d 9.15( 90.14%) 188. (0.00001) RY*( 9) C 13 s( 43.34%)p 0.02( 0.82%)d 1.29( 55.85%) 189. (0.00001) RY*(10) C 13 s( 1.60%)p 3.90( 6.23%)d57.60( 92.17%) 190. (0.00491) RY*( 1) C 14 s( 0.03%)p99.99( 92.97%)d99.99( 6.99%) 0.0000 -0.0088 0.0159 0.0044 -0.0000 -0.0000 -0.0226 -0.8043 -0.0152 -0.5311 -0.0000 -0.0000 -0.2572 0.0498 0.0358 191. (0.00248) RY*( 2) C 14 s( 0.11%)p99.99( 96.86%)d26.92( 3.02%) -0.0000 -0.0154 0.0228 0.0192 -0.0000 -0.0000 -0.0163 0.5417 0.0210 -0.8212 -0.0000 -0.0000 0.0430 0.1081 0.1293 192. (0.00069) RY*( 3) C 14 s( 0.00%)p 1.00( 11.24%)d 7.89( 88.76%) 0.0000 0.0000 0.0000 0.0000 -0.0076 0.3352 0.0000 0.0000 0.0000 0.0000 -0.5499 0.7650 0.0000 0.0000 0.0000 193. (0.00049) RY*( 4) C 14 s( 0.00%)p 1.00( 83.19%)d 0.20( 16.81%) 0.0000 0.0000 0.0000 0.0000 0.0040 0.9121 0.0000 0.0000 0.0000 0.0000 0.3929 -0.1172 0.0000 0.0000 0.0000 194. (0.00033) RY*( 5) C 14 s( 95.94%)p 0.00( 0.32%)d 0.04( 3.74%) -0.0000 0.0051 0.9694 0.1397 0.0000 0.0000 0.0198 -0.0334 0.0015 0.0414 0.0000 0.0000 0.1151 0.1454 0.0547 195. (0.00010) RY*( 6) C 14 s( 5.82%)p 0.41( 2.38%)d15.78( 91.80%) 196. (0.00004) RY*( 7) C 14 s( 53.54%)p 0.03( 1.47%)d 0.84( 44.99%) 197. (0.00002) RY*( 8) C 14 s( 16.87%)p 0.34( 5.81%)d 4.58( 77.32%) 198. (0.00002) RY*( 9) C 14 s( 0.00%)p 1.00( 5.60%)d16.85( 94.40%) 199. (0.00001) RY*(10) C 14 s( 27.73%)p 0.01( 0.26%)d 2.60( 72.00%) 200. (0.00108) RY*( 1) H 15 s(100.00%) -0.0018 1.0000 201. (0.00087) RY*( 1) H 16 s(100.00%) -0.0014 1.0000 202. (0.00082) RY*( 1) H 17 s(100.00%) -0.0014 1.0000 203. (0.00085) RY*( 1) H 18 s(100.00%) -0.0014 1.0000 204. (0.00098) RY*( 1) H 19 s(100.00%) -0.0012 1.0000 205. (0.00160) RY*( 1) H 20 s(100.00%) -0.0016 1.0000 206. (0.00575) RY*( 1) C 21 s( 0.96%)p98.84( 95.06%)d 4.14( 3.98%) 0.0000 -0.0023 0.0963 0.0187 0.0000 0.0000 -0.0079 -0.4987 0.0107 0.8377 0.0000 0.0000 -0.1855 0.0199 0.0710 207. (0.00218) RY*( 2) C 21 s( 0.07%)p99.99( 95.27%)d67.01( 4.66%) -0.0000 0.0024 0.0234 -0.0120 -0.0000 -0.0000 0.0008 -0.8364 0.0050 -0.5031 -0.0000 -0.0000 0.0676 0.0915 0.1834 208. (0.00085) RY*( 3) C 21 s( 0.00%)p 1.00( 70.21%)d 0.42( 29.79%) 0.0000 0.0000 0.0000 0.0000 0.0073 0.8379 0.0000 0.0000 0.0000 0.0000 -0.4897 -0.2411 0.0000 0.0000 0.0000 209. (0.00055) RY*( 4) C 21 s( 0.00%)p 1.00( 28.19%)d 2.55( 71.81%) 0.0000 0.0000 0.0000 0.0000 -0.0153 0.5307 0.0000 0.0000 0.0000 0.0000 0.6275 0.5695 0.0000 0.0000 0.0000 210. (0.00034) RY*( 5) C 21 s( 91.25%)p 0.01( 0.95%)d 0.09( 7.80%) -0.0000 0.0038 0.9495 0.1048 0.0000 0.0000 -0.0026 0.0106 0.0211 -0.0948 0.0000 0.0000 -0.0575 -0.1344 -0.2379 211. (0.00009) RY*( 6) C 21 s( 9.08%)p 0.54( 4.95%)d 9.46( 85.97%) 212. (0.00005) RY*( 7) C 21 s( 84.35%)p 0.00( 0.05%)d 0.18( 15.59%) 213. (0.00002) RY*( 8) C 21 s( 4.31%)p 0.87( 3.77%)d21.33( 91.92%) 214. (0.00002) RY*( 9) C 21 s( 9.97%)p 0.01( 0.10%)d 9.02( 89.93%) 215. (0.00002) RY*(10) C 21 s( 0.00%)p 1.00( 1.64%)d60.06( 98.36%) 216. (0.00596) RY*( 1) C 22 s( 1.01%)p93.71( 94.83%)d 4.11( 4.16%) -0.0000 -0.0068 0.1000 0.0084 0.0000 0.0000 0.0172 0.4171 -0.0036 0.8798 0.0000 0.0000 0.0151 0.1083 0.1721 217. (0.00486) RY*( 2) C 22 s( 0.03%)p99.99( 94.76%)d99.99( 5.21%) -0.0000 -0.0041 0.0081 0.0149 0.0000 0.0000 0.0110 0.8748 0.0091 -0.4268 0.0000 0.0000 -0.2188 0.0488 0.0435 218. (0.00069) RY*( 3) C 22 s( 0.00%)p 1.00( 6.73%)d13.86( 93.27%) 0.0000 0.0000 0.0000 0.0000 0.0102 0.2592 0.0000 0.0000 0.0000 0.0000 0.9144 0.3108 0.0000 0.0000 0.0000 219. (0.00061) RY*( 4) C 22 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 0.0000 0.0000 0.0000 0.0000 0.0128 -0.0654 0.0000 0.0000 0.0000 0.0000 -0.3046 0.9502 0.0000 0.0000 0.0000 220. (0.00040) RY*( 5) C 22 s( 98.48%)p 0.01( 1.03%)d 0.00( 0.49%) -0.0000 0.0015 0.9922 -0.0174 0.0000 0.0000 -0.0017 -0.0635 0.0018 -0.0792 0.0000 0.0000 -0.0677 -0.0167 -0.0004 221. (0.00030) RY*( 6) C 22 s( 0.00%)p 1.00( 92.86%)d 0.08( 7.14%) 0.0000 0.0000 0.0000 0.0000 -0.0031 0.9636 0.0000 0.0000 0.0000 0.0000 -0.2666 -0.0191 0.0000 0.0000 0.0000 222. (0.00020) RY*( 7) C 22 s( 9.49%)p 0.41( 3.87%)d 9.13( 86.64%) -0.0000 0.0025 0.0687 0.3004 0.0000 0.0000 -0.0117 0.1434 0.0139 -0.1333 0.0000 0.0000 0.9118 0.1569 0.1021 223. (0.00007) RY*( 8) C 22 s( 10.15%)p 0.38( 3.84%)d 8.47( 86.01%) 224. (0.00005) RY*( 9) C 22 s( 56.96%)p 0.03( 1.73%)d 0.73( 41.31%) 225. (0.00001) RY*(10) C 22 s( 23.91%)p 0.00( 0.01%)d 3.18( 76.08%) 226. (0.00449) RY*( 1) C 23 s( 0.31%)p99.99( 92.19%)d23.96( 7.49%) -0.0000 -0.0110 0.0535 0.0119 0.0000 0.0000 0.0064 0.0421 0.0262 0.9589 0.0000 0.0000 -0.0871 -0.1011 -0.2390 227. (0.00229) RY*( 2) C 23 s( 0.07%)p99.99( 97.37%)d34.11( 2.55%) 0.0000 0.0121 0.0244 -0.0019 0.0000 0.0000 -0.0273 0.9848 0.0069 -0.0554 0.0000 0.0000 0.1328 -0.0570 -0.0682 228. (0.00063) RY*( 3) C 23 s( 0.00%)p 1.00( 76.29%)d 0.31( 23.71%) 0.0000 0.0000 0.0000 0.0000 0.0077 0.8734 0.0000 0.0000 0.0000 0.0000 0.4202 -0.2461 0.0000 0.0000 0.0000 229. (0.00056) RY*( 4) C 23 s( 0.00%)p 1.00( 18.79%)d 4.32( 81.21%) 0.0000 0.0000 0.0000 0.0000 0.0091 -0.4333 0.0000 0.0000 0.0000 0.0000 0.9012 0.0010 0.0000 0.0000 0.0000 230. (0.00025) RY*( 5) C 23 s( 95.83%)p 0.00( 0.04%)d 0.04( 4.13%) 0.0000 0.0022 0.9724 0.1127 0.0000 0.0000 -0.0055 -0.0089 -0.0179 0.0006 0.0000 0.0000 0.0231 0.1177 0.1641 231. (0.00010) RY*( 6) C 23 s( 4.25%)p 0.51( 2.15%)d22.02( 93.59%) -0.0000 0.0016 0.0087 0.2060 0.0000 0.0000 0.0239 -0.1447 -0.0003 0.0049 0.0000 0.0000 0.9124 -0.0091 -0.3217 232. (0.00004) RY*( 7) C 23 s( 67.94%)p 0.01( 0.68%)d 0.46( 31.39%) 233. (0.00002) RY*( 8) C 23 s( 0.00%)p 1.00( 4.97%)d19.14( 95.03%) 234. (0.00002) RY*( 9) C 23 s( 9.64%)p 0.29( 2.81%)d 9.08( 87.54%) 235. (0.00002) RY*(10) C 23 s( 22.00%)p 0.22( 4.83%)d 3.33( 73.17%) 236. (0.00500) RY*( 1) C 24 s( 0.26%)p99.99( 92.82%)d26.31( 6.91%) -0.0000 -0.0128 0.0475 0.0143 -0.0000 -0.0000 -0.0256 -0.7305 0.0193 0.6273 -0.0000 -0.0000 0.2548 0.0531 0.0375 237. (0.00287) RY*( 2) C 24 s( 0.39%)p99.99( 98.14%)d 3.71( 1.47%) 0.0000 -0.0008 0.0625 0.0064 -0.0000 -0.0000 0.0251 -0.6390 0.0301 -0.7560 -0.0000 -0.0000 0.0422 -0.0475 -0.1030 238. (0.00067) RY*( 3) C 24 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0356 0.0000 0.0000 0.0000 0.0000 0.6192 0.7844 0.0000 0.0000 0.0000 239. (0.00036) RY*( 4) C 24 s( 0.00%)p 1.00( 88.15%)d 0.13( 11.85%) 0.0000 0.0000 0.0000 0.0000 0.0057 0.9388 0.0000 0.0000 0.0000 0.0000 0.2897 -0.1860 0.0000 0.0000 0.0000 240. (0.00027) RY*( 5) C 24 s( 97.49%)p 0.00( 0.45%)d 0.02( 2.05%) 0.0000 0.0027 0.9821 0.1021 0.0000 0.0000 0.0134 0.0499 -0.0151 0.0404 0.0000 0.0000 -0.1321 -0.0123 -0.0540 241. (0.00011) RY*( 6) C 24 s( 0.29%)p 4.97( 1.45%)d99.99( 98.26%) -0.0000 0.0016 -0.0346 0.0413 -0.0000 -0.0000 -0.0176 0.0780 -0.0193 0.0877 -0.0000 -0.0000 0.2262 -0.4138 -0.8719 242. (0.00005) RY*( 7) C 24 s( 54.63%)p 0.01( 0.32%)d 0.82( 45.05%) 243. (0.00001) RY*( 8) C 24 s( 17.28%)p 0.35( 6.12%)d 4.43( 76.60%) 244. (0.00001) RY*( 9) C 24 s( 29.69%)p 0.03( 0.79%)d 2.34( 69.52%) 245. (0.00000) RY*(10) C 24 s( 0.00%)p 1.00( 11.76%)d 7.51( 88.24%) 246. (0.00469) RY*( 1) C 25 s( 0.41%)p99.99( 91.68%)d19.31( 7.91%) 0.0000 -0.0129 0.0606 0.0161 -0.0000 -0.0000 -0.0292 -0.8877 -0.0108 -0.3575 -0.0000 -0.0000 -0.1877 0.1316 0.1630 247. (0.00268) RY*( 2) C 25 s( 0.02%)p99.99( 98.60%)d77.42( 1.38%) -0.0000 0.0003 0.0133 0.0016 -0.0000 -0.0000 -0.0143 0.3705 0.0387 -0.9203 -0.0000 -0.0000 0.0894 0.0395 0.0653 248. (0.00069) RY*( 3) C 25 s( 0.00%)p 1.00( 69.33%)d 0.44( 30.67%) 0.0000 0.0000 0.0000 0.0000 0.0019 0.8326 0.0000 0.0000 0.0000 0.0000 0.4141 -0.3678 0.0000 0.0000 0.0000 249. (0.00057) RY*( 4) C 25 s( 0.00%)p 1.00( 22.51%)d 3.44( 77.49%) 0.0000 0.0000 0.0000 0.0000 0.0123 0.4743 0.0000 0.0000 0.0000 0.0000 -0.1905 0.8594 0.0000 0.0000 0.0000 250. (0.00020) RY*( 5) C 25 s( 96.29%)p 0.00( 0.09%)d 0.04( 3.62%) -0.0000 0.0023 0.9765 0.0966 0.0000 0.0000 0.0190 0.0020 0.0057 0.0220 0.0000 0.0000 0.1592 -0.0334 -0.0987 251. (0.00010) RY*( 6) C 25 s( 0.30%)p 4.67( 1.41%)d99.99( 98.29%) 252. (0.00005) RY*( 7) C 25 s( 50.94%)p 0.00( 0.21%)d 0.96( 48.85%) 253. (0.00001) RY*( 8) C 25 s( 4.07%)p 1.66( 6.75%)d21.92( 89.18%) 254. (0.00000) RY*( 9) C 25 s( 0.00%)p 1.00( 8.20%)d11.19( 91.80%) 255. (0.00001) RY*(10) C 25 s( 48.01%)p 0.03( 1.36%)d 1.05( 50.63%) 256. (0.00486) RY*( 1) C 26 s( 0.20%)p99.99( 92.54%)d36.91( 7.26%) 0.0000 -0.0124 0.0404 0.0135 -0.0000 -0.0000 -0.0042 -0.1169 -0.0320 -0.9543 -0.0000 -0.0000 -0.0715 -0.1057 -0.2374 257. (0.00296) RY*( 2) C 26 s( 0.67%)p99.99( 98.00%)d 1.98( 1.33%) 0.0000 0.0001 0.0815 0.0067 -0.0000 -0.0000 0.0401 -0.9810 -0.0035 0.1265 -0.0000 -0.0000 0.1076 -0.0087 -0.0402 258. (0.00067) RY*( 3) C 26 s( 0.00%)p 1.00( 3.21%)d30.18( 96.79%) 0.0000 0.0000 0.0000 0.0000 0.0081 -0.1789 0.0000 0.0000 0.0000 0.0000 0.9611 -0.2103 0.0000 0.0000 0.0000 259. (0.00039) RY*( 4) C 26 s( 0.00%)p 1.00( 86.98%)d 0.15( 13.02%) 0.0000 0.0000 0.0000 0.0000 0.0077 0.9326 0.0000 0.0000 0.0000 0.0000 0.2337 0.2750 0.0000 0.0000 0.0000 260. (0.00027) RY*( 5) C 26 s( 97.03%)p 0.01( 0.69%)d 0.02( 2.28%) -0.0000 0.0020 0.9817 0.0808 0.0000 0.0000 0.0004 0.0798 0.0204 -0.0102 0.0000 0.0000 0.0442 0.0709 0.1257 261. (0.00010) RY*( 6) C 26 s( 0.64%)p 2.11( 1.34%)d99.99( 98.02%) -0.0000 0.0014 -0.0196 0.0773 0.0000 0.0000 -0.0261 0.1122 0.0026 -0.0112 0.0000 0.0000 0.9515 -0.0683 -0.2651 262. (0.00004) RY*( 7) C 26 s( 56.56%)p 0.01( 0.48%)d 0.76( 42.96%) 263. (0.00000) RY*( 8) C 26 s( 0.00%)p 1.00( 9.86%)d 9.15( 90.14%) 264. (0.00001) RY*( 9) C 26 s( 43.34%)p 0.02( 0.82%)d 1.29( 55.85%) 265. (0.00001) RY*(10) C 26 s( 1.60%)p 3.90( 6.23%)d57.60( 92.17%) 266. (0.00491) RY*( 1) C 27 s( 0.03%)p99.99( 92.97%)d99.99( 6.99%) 0.0000 -0.0088 0.0159 0.0044 0.0000 0.0000 0.0226 0.8043 -0.0152 -0.5311 0.0000 0.0000 0.2572 0.0498 0.0358 267. (0.00248) RY*( 2) C 27 s( 0.11%)p99.99( 96.86%)d26.92( 3.02%) -0.0000 -0.0154 0.0228 0.0192 -0.0000 -0.0000 0.0163 -0.5417 0.0210 -0.8212 -0.0000 -0.0000 -0.0430 0.1081 0.1293 268. (0.00069) RY*( 3) C 27 s( 0.00%)p 1.00( 11.24%)d 7.89( 88.76%) 0.0000 0.0000 0.0000 0.0000 -0.0076 0.3352 0.0000 0.0000 0.0000 0.0000 0.5499 0.7650 0.0000 0.0000 0.0000 269. (0.00049) RY*( 4) C 27 s( 0.00%)p 1.00( 83.19%)d 0.20( 16.81%) 0.0000 0.0000 0.0000 0.0000 0.0040 0.9121 0.0000 0.0000 0.0000 0.0000 -0.3929 -0.1172 0.0000 0.0000 0.0000 270. (0.00033) RY*( 5) C 27 s( 95.94%)p 0.00( 0.32%)d 0.04( 3.74%) -0.0000 0.0051 0.9694 0.1397 0.0000 0.0000 -0.0198 0.0334 0.0015 0.0414 0.0000 0.0000 -0.1151 0.1454 0.0547 271. (0.00010) RY*( 6) C 27 s( 5.82%)p 0.41( 2.38%)d15.78( 91.80%) 272. (0.00004) RY*( 7) C 27 s( 53.54%)p 0.03( 1.47%)d 0.84( 44.99%) 273. (0.00002) RY*( 8) C 27 s( 16.87%)p 0.34( 5.81%)d 4.58( 77.32%) 274. (0.00002) RY*( 9) C 27 s( 0.00%)p 1.00( 5.60%)d16.85( 94.40%) 275. (0.00001) RY*(10) C 27 s( 27.73%)p 0.01( 0.26%)d 2.60( 72.00%) 276. (0.00108) RY*( 1) H 28 s(100.00%) -0.0018 1.0000 277. (0.00087) RY*( 1) H 29 s(100.00%) -0.0014 1.0000 278. (0.00082) RY*( 1) H 30 s(100.00%) -0.0014 1.0000 279. (0.00085) RY*( 1) H 31 s(100.00%) -0.0014 1.0000 280. (0.00098) RY*( 1) H 32 s(100.00%) -0.0012 1.0000 281. (0.00160) RY*( 1) H 33 s(100.00%) -0.0016 1.0000 282. (0.00122) RY*( 1) H 34 s(100.00%) -0.0011 1.0000 283. (0.00086) RY*( 1) H 35 s(100.00%) -0.0015 1.0000 284. (0.00086) RY*( 1) H 36 s(100.00%) -0.0015 1.0000 285. (0.01845) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 33.43%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0000 0.5782 -0.0044 0.0004 0.0000 0.0000 -0.8144 -0.0134 0.0285 0.0327 0.0000 0.0000 0.0014 -0.0185 -0.0086 ( 50.00%) -0.7071* C 2 s( 33.43%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0000 0.5782 -0.0044 0.0004 0.0000 0.0000 0.8144 0.0134 0.0285 0.0327 0.0000 0.0000 -0.0014 -0.0185 -0.0086 286. (0.01316) BD*( 1) C 1 - C 6 ( 50.17%) 0.7083* C 1 s( 36.81%)p 1.72( 63.15%)d 0.00( 0.04%) -0.0000 0.6066 -0.0113 0.0006 0.0000 0.0000 0.4062 0.0369 -0.6820 -0.0022 0.0000 0.0000 -0.0126 -0.0042 0.0148 ( 49.83%) -0.7059* C 6 s( 37.21%)p 1.69( 62.76%)d 0.00( 0.04%) 0.0000 0.6098 -0.0133 0.0004 0.0000 0.0000 -0.4033 0.0135 0.6809 0.0330 0.0000 0.0000 -0.0149 -0.0062 0.0100 287. (0.16898) BD*( 2) C 1 - C 6 ( 49.91%) 0.7065* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0168 -0.0000 -0.0000 -0.0000 -0.0000 -0.0059 0.0221 -0.0000 -0.0000 -0.0000 ( 50.09%) -0.7077* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0088 -0.0000 -0.0000 -0.0000 -0.0000 0.0162 -0.0164 -0.0000 -0.0000 -0.0000 288. (0.01226) BD*( 1) C 1 - H 36 ( 38.11%) 0.6174* C 1 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) 0.0003 -0.5450 -0.0125 0.0008 -0.0000 -0.0000 -0.4120 0.0074 -0.7296 0.0126 -0.0000 -0.0000 -0.0168 0.0056 -0.0147 ( 61.89%) -0.7867* H 36 s(100.00%) -1.0000 -0.0015 289. (0.01316) BD*( 1) C 2 - C 3 ( 50.17%) 0.7083* C 2 s( 36.81%)p 1.72( 63.15%)d 0.00( 0.04%) -0.0000 0.6066 -0.0113 0.0006 0.0000 0.0000 -0.4062 -0.0369 -0.6820 -0.0022 0.0000 0.0000 0.0126 -0.0042 0.0148 ( 49.83%) -0.7059* C 3 s( 37.21%)p 1.69( 62.76%)d 0.00( 0.04%) 0.0000 0.6098 -0.0133 0.0004 0.0000 0.0000 0.4033 -0.0135 0.6809 0.0330 0.0000 0.0000 0.0149 -0.0062 0.0100 290. (0.16898) BD*( 2) C 2 - C 3 ( 49.91%) 0.7065* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0168 -0.0000 -0.0000 -0.0000 -0.0000 0.0059 0.0221 -0.0000 -0.0000 -0.0000 ( 50.09%) -0.7077* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0088 -0.0000 -0.0000 -0.0000 -0.0000 -0.0162 -0.0164 -0.0000 -0.0000 -0.0000 291. (0.01226) BD*( 1) C 2 - H 35 ( 38.11%) 0.6174* C 2 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) 0.0003 -0.5450 -0.0125 0.0008 -0.0000 -0.0000 0.4120 -0.0074 -0.7296 0.0126 -0.0000 -0.0000 0.0168 0.0056 -0.0147 ( 61.89%) -0.7867* H 35 s(100.00%) -1.0000 -0.0015 292. (0.02452) BD*( 1) C 3 - C 4 ( 51.03%) 0.7144* C 3 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.04%) -0.0000 0.5772 -0.0004 0.0025 0.0000 0.0000 0.3623 -0.0124 -0.7313 -0.0089 0.0000 0.0000 -0.0147 -0.0064 0.0136 ( 48.97%) -0.6998* C 4 s( 32.14%)p 2.11( 67.82%)d 0.00( 0.04%) -0.0001 0.5669 0.0016 -0.0001 0.0000 0.0000 -0.3614 -0.0127 0.7398 -0.0060 0.0000 0.0000 -0.0128 -0.0044 0.0145 293. (0.01601) BD*( 1) C 3 - H 34 ( 38.79%) 0.6229* C 3 s( 29.41%)p 2.40( 70.53%)d 0.00( 0.05%) -0.0003 0.5422 0.0112 -0.0023 -0.0000 -0.0000 -0.8396 0.0130 0.0117 0.0087 -0.0000 -0.0000 -0.0012 -0.0206 -0.0107 ( 61.21%) -0.7823* H 34 s(100.00%) 1.0000 0.0011 294. (0.03068) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 31.15%)p 2.21( 68.81%)d 0.00( 0.04%) 0.0001 -0.5581 -0.0072 -0.0001 -0.0000 -0.0000 -0.8291 0.0134 0.0229 0.0037 -0.0000 -0.0000 0.0006 0.0184 0.0082 ( 50.00%) -0.7071* C 5 s( 31.15%)p 2.21( 68.81%)d 0.00( 0.04%) 0.0001 -0.5581 -0.0072 -0.0001 -0.0000 -0.0000 0.8291 -0.0134 0.0229 0.0037 -0.0000 -0.0000 -0.0006 0.0184 0.0082 295. (0.01774) BD*( 1) C 4 - C 21 ( 49.23%) 0.7016* C 4 s( 36.65%)p 1.73( 63.32%)d 0.00( 0.04%) 0.0001 -0.6053 0.0099 -0.0001 -0.0000 -0.0000 0.4260 0.0016 0.6720 0.0078 -0.0000 -0.0000 -0.0150 0.0061 -0.0098 ( 50.77%) -0.7126* C 21 s( 38.62%)p 1.59( 61.34%)d 0.00( 0.04%) -0.0000 -0.6213 0.0135 -0.0011 -0.0000 -0.0000 -0.3614 -0.0067 -0.6948 -0.0040 -0.0000 -0.0000 -0.0143 0.0052 -0.0121 296. (0.24223) BD*( 2) C 4 - C 21 ( 49.53%) 0.7038* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0120 0.0153 -0.0000 -0.0000 -0.0000 ( 50.47%) -0.7104* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0073 -0.0181 -0.0000 -0.0000 -0.0000 297. (0.02452) BD*( 1) C 5 - C 6 ( 48.97%) 0.6998* C 5 s( 32.14%)p 2.11( 67.82%)d 0.00( 0.04%) 0.0001 -0.5669 -0.0016 0.0001 -0.0000 -0.0000 -0.3614 -0.0127 -0.7398 0.0060 -0.0000 -0.0000 -0.0128 0.0044 -0.0145 ( 51.03%) -0.7144* C 6 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.04%) 0.0000 -0.5772 0.0004 -0.0025 -0.0000 -0.0000 0.3623 -0.0124 0.7313 0.0089 -0.0000 -0.0000 -0.0147 0.0064 -0.0136 298. (0.01774) BD*( 1) C 5 - C 8 ( 49.23%) 0.7016* C 5 s( 36.65%)p 1.73( 63.32%)d 0.00( 0.04%) 0.0001 -0.6053 0.0099 -0.0001 -0.0000 -0.0000 -0.4260 -0.0016 0.6720 0.0078 -0.0000 -0.0000 0.0150 0.0061 -0.0098 ( 50.77%) -0.7126* C 8 s( 38.62%)p 1.59( 61.34%)d 0.00( 0.04%) -0.0000 -0.6213 0.0135 -0.0011 -0.0000 -0.0000 0.3614 0.0067 -0.6948 -0.0040 -0.0000 -0.0000 0.0143 0.0052 -0.0121 299. (0.24223) BD*( 2) C 5 - C 8 ( 49.53%) 0.7038* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0120 0.0153 -0.0000 -0.0000 -0.0000 ( 50.47%) -0.7104* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0073 -0.0181 -0.0000 -0.0000 -0.0000 300. (0.01601) BD*( 1) C 6 - H 7 ( 38.79%) 0.6229* C 6 s( 29.41%)p 2.40( 70.53%)d 0.00( 0.05%) 0.0003 -0.5422 -0.0112 0.0023 -0.0000 -0.0000 -0.8396 0.0130 -0.0117 -0.0087 -0.0000 -0.0000 -0.0012 0.0206 0.0107 ( 61.21%) -0.7823* H 7 s(100.00%) -1.0000 -0.0011 301. (0.02192) BD*( 1) C 8 - C 9 ( 50.99%) 0.7141* C 8 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) -0.0000 0.5942 -0.0061 0.0001 0.0000 0.0000 0.7954 0.0016 -0.1178 -0.0023 0.0000 0.0000 -0.0057 -0.0172 -0.0077 ( 49.01%) -0.7001* C 9 s( 33.18%)p 2.01( 66.79%)d 0.00( 0.04%) -0.0001 0.5760 -0.0004 -0.0005 0.0000 0.0000 -0.7717 0.0078 0.2689 -0.0028 0.0000 0.0000 -0.0086 -0.0158 -0.0064 302. (0.01569) BD*( 1) C 8 - H 20 ( 39.39%) 0.6276* C 8 s( 26.08%)p 2.83( 73.86%)d 0.00( 0.06%) -0.0004 0.5104 0.0169 -0.0012 -0.0000 -0.0000 -0.4860 0.0044 -0.7088 0.0053 -0.0000 -0.0000 0.0193 -0.0085 0.0141 ( 60.61%) -0.7785* H 20 s(100.00%) 1.0000 0.0016 303. (0.02574) BD*( 1) C 9 - C 10 ( 48.86%) 0.6990* C 9 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0002 -0.5870 0.0022 -0.0010 -0.0000 -0.0000 -0.6194 0.0098 -0.5206 -0.0159 -0.0000 -0.0000 -0.0150 0.0115 -0.0009 ( 51.14%) -0.7151* C 10 s( 34.82%)p 1.87( 65.14%)d 0.00( 0.04%) 0.0000 -0.5900 0.0047 -0.0027 -0.0000 -0.0000 0.6618 0.0166 0.4615 -0.0121 -0.0000 -0.0000 -0.0160 0.0126 -0.0018 304. (0.02009) BD*( 1) C 9 - C 14 ( 48.91%) 0.6993* C 9 s( 32.33%)p 2.09( 67.63%)d 0.00( 0.04%) 0.0001 -0.5686 -0.0010 0.0003 -0.0000 -0.0000 -0.1420 0.0109 0.8100 0.0049 -0.0000 -0.0000 0.0049 0.0021 -0.0186 ( 51.09%) -0.7148* C 14 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) -0.0000 -0.5912 0.0025 -0.0030 -0.0000 -0.0000 0.1535 0.0170 -0.7913 -0.0035 -0.0000 -0.0000 0.0055 0.0023 -0.0196 305. (0.39911) BD*( 2) C 9 - C 14 ( 49.43%) 0.7031* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0062 0.0154 -0.0000 -0.0000 -0.0000 ( 50.57%) -0.7111* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0051 -0.0000 -0.0000 -0.0000 -0.0000 -0.0067 -0.0169 -0.0000 -0.0000 -0.0000 306. (0.01444) BD*( 1) C 10 - C 11 ( 49.83%) 0.7059* C 10 s( 35.72%)p 1.80( 64.24%)d 0.00( 0.04%) 0.0001 -0.5976 0.0094 0.0005 -0.0000 -0.0000 -0.7422 -0.0272 0.3007 -0.0206 -0.0000 -0.0000 0.0128 0.0140 0.0031 ( 50.17%) -0.7083* C 11 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0000 -0.5948 0.0080 -0.0009 -0.0000 -0.0000 0.7418 0.0032 -0.3071 -0.0353 -0.0000 -0.0000 0.0094 0.0168 0.0061 307. (0.31056) BD*( 2) C 10 - C 11 ( 49.77%) 0.7055* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0066 -0.0000 -0.0000 -0.0000 -0.0000 -0.0132 0.0148 -0.0000 -0.0000 -0.0000 ( 50.23%) -0.7088* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0126 -0.0000 -0.0000 -0.0000 -0.0000 0.0200 0.0021 -0.0000 -0.0000 -0.0000 308. (0.01484) BD*( 1) C 10 - H 19 ( 38.76%) 0.6226* C 10 s( 29.42%)p 2.40( 70.53%)d 0.00( 0.05%) 0.0003 -0.5422 -0.0110 0.0017 -0.0000 -0.0000 0.0986 -0.0097 -0.8339 0.0115 -0.0000 -0.0000 0.0036 0.0010 -0.0230 ( 61.24%) -0.7826* H 19 s(100.00%) -1.0000 -0.0012 309. (0.01589) BD*( 1) C 11 - C 12 ( 49.92%) 0.7065* C 11 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) 0.0000 -0.5934 0.0081 -0.0006 -0.0000 -0.0000 -0.1481 -0.0341 0.7901 0.0112 -0.0000 -0.0000 0.0035 0.0017 -0.0194 ( 50.08%) -0.7077* C 12 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) 0.0001 -0.5918 0.0079 -0.0005 -0.0000 -0.0000 0.1023 -0.0295 -0.7984 -0.0221 -0.0000 -0.0000 0.0071 0.0023 -0.0186 310. (0.01197) BD*( 1) C 11 - H 18 ( 38.08%) 0.6171* C 11 s( 29.37%)p 2.40( 70.58%)d 0.00( 0.05%) 0.0003 -0.5417 -0.0129 0.0012 -0.0000 -0.0000 -0.6527 0.0115 -0.5287 0.0106 -0.0000 -0.0000 -0.0192 0.0126 -0.0028 ( 61.92%) -0.7869* H 18 s(100.00%) -1.0000 -0.0014 311. (0.01594) BD*( 1) C 12 - C 13 ( 50.11%) 0.7079* C 12 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0000 0.5918 -0.0075 0.0006 0.0000 0.0000 -0.6171 0.0071 -0.5170 -0.0361 0.0000 0.0000 0.0155 -0.0127 0.0005 ( 49.89%) -0.7063* C 13 s( 35.07%)p 1.85( 64.89%)d 0.00( 0.04%) -0.0000 0.5921 -0.0074 0.0006 0.0000 0.0000 0.6493 0.0326 0.4754 -0.0156 0.0000 0.0000 0.0163 -0.0107 0.0037 312. (0.34522) BD*( 2) C 12 - C 13 ( 50.11%) 0.7079* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0134 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.0024 0.0000 0.0000 0.0000 ( 49.89%) -0.7063* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0066 0.0190 0.0000 0.0000 0.0000 313. (0.01218) BD*( 1) C 12 - H 17 ( 38.08%) 0.6171* C 12 s( 29.91%)p 2.34( 70.04%)d 0.00( 0.05%) 0.0003 -0.5468 -0.0122 0.0009 -0.0000 -0.0000 -0.7792 0.0136 0.3049 -0.0051 -0.0000 -0.0000 0.0132 0.0176 0.0064 ( 61.92%) -0.7869* H 17 s(100.00%) -1.0000 -0.0014 314. (0.01419) BD*( 1) C 13 - C 14 ( 50.13%) 0.7080* C 13 s( 35.35%)p 1.83( 64.61%)d 0.00( 0.04%) -0.0000 0.5945 -0.0091 0.0005 0.0000 0.0000 -0.7504 -0.0277 0.2857 -0.0230 0.0000 0.0000 -0.0133 -0.0151 -0.0029 ( 49.87%) -0.7062* C 14 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0000 0.6002 -0.0123 0.0001 0.0000 0.0000 0.7382 0.0033 -0.3050 -0.0353 0.0000 0.0000 -0.0095 -0.0159 -0.0059 315. (0.01233) BD*( 1) C 13 - H 16 ( 38.03%) 0.6166* C 13 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) -0.0003 0.5435 0.0133 -0.0009 -0.0000 -0.0000 0.1135 -0.0012 -0.8312 0.0159 -0.0000 -0.0000 -0.0049 -0.0012 0.0224 ( 61.97%) -0.7872* H 16 s(100.00%) 1.0000 0.0014 316. (0.01277) BD*( 1) C 14 - H 15 ( 38.41%) 0.6198* C 14 s( 28.96%)p 2.45( 70.99%)d 0.00( 0.05%) -0.0004 0.5380 0.0118 -0.0025 -0.0000 -0.0000 -0.6558 0.0160 -0.5287 -0.0000 -0.0000 -0.0000 0.0192 -0.0129 0.0027 ( 61.59%) -0.7848* H 15 s(100.00%) 1.0000 0.0018 317. (0.02192) BD*( 1) C 21 - C 22 ( 50.99%) 0.7141* C 21 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) -0.0000 0.5942 -0.0061 0.0001 0.0000 0.0000 -0.7954 -0.0016 -0.1178 -0.0023 0.0000 0.0000 0.0057 -0.0172 -0.0077 ( 49.01%) -0.7001* C 22 s( 33.18%)p 2.01( 66.79%)d 0.00( 0.04%) -0.0001 0.5760 -0.0004 -0.0005 0.0000 0.0000 0.7717 -0.0078 0.2689 -0.0028 0.0000 0.0000 0.0086 -0.0158 -0.0064 318. (0.01569) BD*( 1) C 21 - H 33 ( 39.39%) 0.6276* C 21 s( 26.08%)p 2.83( 73.86%)d 0.00( 0.06%) -0.0004 0.5104 0.0169 -0.0012 -0.0000 -0.0000 0.4860 -0.0044 -0.7088 0.0053 -0.0000 -0.0000 -0.0193 -0.0085 0.0141 ( 60.61%) -0.7785* H 33 s(100.00%) 1.0000 0.0016 319. (0.02574) BD*( 1) C 22 - C 23 ( 48.86%) 0.6990* C 22 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0002 -0.5870 0.0022 -0.0010 -0.0000 -0.0000 0.6194 -0.0098 -0.5206 -0.0159 -0.0000 -0.0000 0.0150 0.0115 -0.0009 ( 51.14%) -0.7151* C 23 s( 34.82%)p 1.87( 65.14%)d 0.00( 0.04%) 0.0000 -0.5900 0.0047 -0.0027 -0.0000 -0.0000 -0.6618 -0.0166 0.4615 -0.0121 -0.0000 -0.0000 0.0160 0.0126 -0.0018 320. (0.02009) BD*( 1) C 22 - C 27 ( 48.91%) 0.6993* C 22 s( 32.33%)p 2.09( 67.63%)d 0.00( 0.04%) 0.0001 -0.5686 -0.0010 0.0003 -0.0000 -0.0000 0.1420 -0.0109 0.8100 0.0049 -0.0000 -0.0000 -0.0049 0.0021 -0.0186 ( 51.09%) -0.7148* C 27 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) -0.0000 -0.5912 0.0025 -0.0030 -0.0000 -0.0000 -0.1535 -0.0170 -0.7913 -0.0035 -0.0000 -0.0000 -0.0055 0.0023 -0.0196 321. (0.39911) BD*( 2) C 22 - C 27 ( 49.43%) 0.7031* C 22 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0062 0.0154 -0.0000 -0.0000 -0.0000 ( 50.57%) -0.7111* C 27 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0051 -0.0000 -0.0000 -0.0000 -0.0000 0.0067 -0.0169 -0.0000 -0.0000 -0.0000 322. (0.01444) BD*( 1) C 23 - C 24 ( 49.83%) 0.7059* C 23 s( 35.72%)p 1.80( 64.24%)d 0.00( 0.04%) 0.0001 -0.5976 0.0094 0.0005 -0.0000 -0.0000 0.7422 0.0272 0.3007 -0.0206 -0.0000 -0.0000 -0.0128 0.0140 0.0031 ( 50.17%) -0.7083* C 24 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0000 -0.5948 0.0080 -0.0009 -0.0000 -0.0000 -0.7418 -0.0032 -0.3071 -0.0353 -0.0000 -0.0000 -0.0094 0.0168 0.0061 323. (0.31056) BD*( 2) C 23 - C 24 ( 49.77%) 0.7055* C 23 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0066 -0.0000 -0.0000 -0.0000 -0.0000 0.0132 0.0148 -0.0000 -0.0000 -0.0000 ( 50.23%) -0.7088* C 24 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0126 -0.0000 -0.0000 -0.0000 -0.0000 -0.0200 0.0021 -0.0000 -0.0000 -0.0000 324. (0.01484) BD*( 1) C 23 - H 32 ( 38.76%) 0.6226* C 23 s( 29.42%)p 2.40( 70.53%)d 0.00( 0.05%) 0.0003 -0.5422 -0.0110 0.0017 -0.0000 -0.0000 -0.0986 0.0097 -0.8339 0.0115 -0.0000 -0.0000 -0.0036 0.0010 -0.0230 ( 61.24%) -0.7826* H 32 s(100.00%) -1.0000 -0.0012 325. (0.01589) BD*( 1) C 24 - C 25 ( 49.92%) 0.7065* C 24 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) 0.0000 -0.5934 0.0081 -0.0006 -0.0000 -0.0000 0.1481 0.0341 0.7901 0.0112 -0.0000 -0.0000 -0.0035 0.0017 -0.0194 ( 50.08%) -0.7077* C 25 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) 0.0001 -0.5918 0.0079 -0.0005 -0.0000 -0.0000 -0.1023 0.0295 -0.7984 -0.0221 -0.0000 -0.0000 -0.0071 0.0023 -0.0186 326. (0.01197) BD*( 1) C 24 - H 31 ( 38.08%) 0.6171* C 24 s( 29.37%)p 2.40( 70.58%)d 0.00( 0.05%) -0.0003 0.5417 0.0129 -0.0012 -0.0000 -0.0000 -0.6527 0.0115 0.5287 -0.0106 -0.0000 -0.0000 -0.0192 -0.0126 0.0028 ( 61.92%) -0.7869* H 31 s(100.00%) 1.0000 0.0014 327. (0.01594) BD*( 1) C 25 - C 26 ( 50.11%) 0.7079* C 25 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0000 0.5918 -0.0075 0.0006 0.0000 0.0000 0.6171 -0.0071 -0.5170 -0.0361 0.0000 0.0000 -0.0155 -0.0127 0.0005 ( 49.89%) -0.7063* C 26 s( 35.07%)p 1.85( 64.89%)d 0.00( 0.04%) -0.0000 0.5921 -0.0074 0.0006 0.0000 0.0000 -0.6493 -0.0326 0.4754 -0.0156 0.0000 0.0000 -0.0163 -0.0107 0.0037 328. (0.34522) BD*( 2) C 25 - C 26 ( 50.11%) 0.7079* C 25 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0134 0.0000 0.0000 0.0000 0.0000 0.0202 -0.0024 0.0000 0.0000 0.0000 ( 49.89%) -0.7063* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0190 0.0000 0.0000 0.0000 329. (0.01218) BD*( 1) C 25 - H 30 ( 38.08%) 0.6171* C 25 s( 29.91%)p 2.34( 70.04%)d 0.00( 0.05%) -0.0003 0.5468 0.0122 -0.0009 -0.0000 -0.0000 -0.7792 0.0136 -0.3049 0.0051 -0.0000 -0.0000 0.0132 -0.0176 -0.0064 ( 61.92%) -0.7869* H 30 s(100.00%) 1.0000 0.0014 330. (0.01419) BD*( 1) C 26 - C 27 ( 50.13%) 0.7080* C 26 s( 35.35%)p 1.83( 64.61%)d 0.00( 0.04%) -0.0000 0.5945 -0.0091 0.0005 0.0000 0.0000 0.7504 0.0277 0.2857 -0.0230 0.0000 0.0000 0.0133 -0.0151 -0.0029 ( 49.87%) -0.7062* C 27 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0000 0.6002 -0.0123 0.0001 0.0000 0.0000 -0.7382 -0.0033 -0.3050 -0.0353 0.0000 0.0000 0.0095 -0.0159 -0.0059 331. (0.01233) BD*( 1) C 26 - H 29 ( 38.03%) 0.6166* C 26 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) -0.0003 0.5435 0.0133 -0.0009 -0.0000 -0.0000 -0.1135 0.0012 -0.8312 0.0159 -0.0000 -0.0000 0.0049 -0.0012 0.0224 ( 61.97%) -0.7872* H 29 s(100.00%) 1.0000 0.0014 332. (0.01277) BD*( 1) C 27 - H 28 ( 38.41%) 0.6198* C 27 s( 28.96%)p 2.45( 70.99%)d 0.00( 0.05%) 0.0004 -0.5380 -0.0118 0.0025 -0.0000 -0.0000 -0.6558 0.0160 0.5287 0.0000 -0.0000 -0.0000 0.0192 0.0129 -0.0027 ( 61.59%) -0.7848* H 28 s(100.00%) -1.0000 -0.0018 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 90.0 270.0 85.8 270.0 4.2 85.8 90.0 4.2 2. BD ( 1) C 1 - C 6 149.8 90.0 147.1 90.0 2.7 28.6 270.0 1.6 3. BD ( 2) C 1 - C 6 149.8 90.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 149.8 270.0 147.1 270.0 2.7 28.6 90.0 1.6 6. BD ( 2) C 2 - C 3 149.8 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 153.7 90.0 154.7 90.0 1.0 -- -- -- 10. BD ( 1) C 4 - C 5 90.0 90.0 91.9 90.0 1.9 91.9 270.0 1.9 11. BD ( 1) C 4 - C 21 148.4 270.0 -- -- -- 27.8 90.0 3.8 12. BD ( 2) C 4 - C 21 148.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) C 5 - C 6 26.3 90.0 -- -- -- 154.7 270.0 1.0 14. BD ( 1) C 5 - C 8 148.4 90.0 -- -- -- 27.8 270.0 3.8 15. BD ( 2) C 5 - C 8 148.4 90.0 90.0 0.0 90.0 90.0 0.0 90.0 17. BD ( 1) C 8 - C 9 104.5 90.0 98.6 90.0 5.9 70.8 270.0 4.8 19. BD ( 1) C 9 - C 10 53.4 90.0 48.6 90.0 4.7 123.5 270.0 3.1 20. BD ( 1) C 9 - C 14 169.4 90.0 170.9 90.0 1.4 12.1 270.0 1.5 21. BD ( 2) C 9 - C 14 169.4 90.0 90.0 0.0 90.0 90.0 0.0 90.0 22. BD ( 1) C 10 - C 11 111.9 90.0 110.0 90.0 1.9 65.3 270.0 2.7 23. BD ( 2) C 10 - C 11 111.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 25. BD ( 1) C 11 - C 12 170.9 90.0 167.2 90.0 3.7 5.1 270.0 4.1 27. BD ( 1) C 12 - C 13 128.0 270.0 132.2 270.0 4.2 56.0 90.0 4.0 28. BD ( 2) C 12 - C 13 128.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 30. BD ( 1) C 13 - C 14 68.1 270.0 71.3 270.0 3.3 114.7 90.0 2.7 33. BD ( 1) C 21 - C 22 104.5 270.0 98.6 270.0 5.9 70.8 90.0 4.8 35. BD ( 1) C 22 - C 23 53.4 270.0 48.6 270.0 4.7 123.5 90.0 3.1 36. BD ( 1) C 22 - C 27 169.4 270.0 170.9 270.0 1.4 12.1 90.0 1.5 37. BD ( 2) C 22 - C 27 169.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 38. BD ( 1) C 23 - C 24 111.9 270.0 110.0 270.0 1.9 65.3 90.0 2.7 39. BD ( 2) C 23 - C 24 111.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 41. BD ( 1) C 24 - C 25 170.9 270.0 167.2 270.0 3.7 5.1 90.0 4.1 43. BD ( 1) C 25 - C 26 128.0 90.0 132.2 90.0 4.2 56.0 270.0 4.0 44. BD ( 2) C 25 - C 26 128.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 46. BD ( 1) C 26 - C 27 68.1 90.0 71.3 90.0 3.3 114.7 270.0 2.7 287. BD*( 2) C 1 - C 6 149.8 90.0 90.0 0.0 90.0 90.0 0.0 90.0 290. BD*( 2) C 2 - C 3 149.8 270.0 90.0 0.0 90.0 90.0 0.0 90.0 296. BD*( 2) C 4 - C 21 148.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 299. BD*( 2) C 5 - C 8 148.4 90.0 90.0 0.0 90.0 90.0 0.0 90.0 305. BD*( 2) C 9 - C 14 169.4 90.0 90.0 0.0 90.0 90.0 0.0 90.0 307. BD*( 2) C 10 - C 11 111.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 312. BD*( 2) C 12 - C 13 128.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 321. BD*( 2) C 22 - C 27 169.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 323. BD*( 2) C 23 - C 24 111.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 328. BD*( 2) C 25 - C 26 128.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 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 0.81 1.99 0.036 1. BD ( 1) C 1 - C 2 / 90. RY*( 2) C 3 1.68 1.53 0.045 1. BD ( 1) C 1 - C 2 /119. RY*( 1) C 6 0.81 1.99 0.036 1. BD ( 1) C 1 - C 2 /120. RY*( 2) C 6 1.68 1.53 0.045 1. BD ( 1) C 1 - C 2 /286. BD*( 1) C 1 - C 6 2.51 1.31 0.051 1. BD ( 1) C 1 - C 2 /288. BD*( 1) C 1 - H 36 0.77 1.14 0.027 1. BD ( 1) C 1 - C 2 /289. BD*( 1) C 2 - C 3 2.51 1.31 0.051 1. BD ( 1) C 1 - C 2 /291. BD*( 1) C 2 - H 35 0.77 1.14 0.027 1. BD ( 1) C 1 - C 2 /293. BD*( 1) C 3 - H 34 2.75 1.17 0.051 1. BD ( 1) C 1 - C 2 /300. BD*( 1) C 6 - H 7 2.75 1.17 0.051 2. BD ( 1) C 1 - C 6 / 79. RY*( 1) C 2 0.74 1.99 0.034 2. BD ( 1) C 1 - C 6 / 80. RY*( 2) C 2 1.17 1.43 0.037 2. BD ( 1) C 1 - C 6 /110. RY*( 2) C 5 2.19 2.03 0.060 2. BD ( 1) C 1 - C 6 /285. BD*( 1) C 1 - C 2 2.42 1.24 0.049 2. BD ( 1) C 1 - C 6 /288. BD*( 1) C 1 - H 36 1.46 1.19 0.037 2. BD ( 1) C 1 - C 6 /291. BD*( 1) C 2 - H 35 1.91 1.19 0.043 2. BD ( 1) C 1 - C 6 /297. BD*( 1) C 5 - C 6 2.70 1.23 0.051 2. BD ( 1) C 1 - C 6 /298. BD*( 1) C 5 - C 8 2.11 1.35 0.048 2. BD ( 1) C 1 - C 6 /300. BD*( 1) C 6 - H 7 1.78 1.22 0.042 3. BD ( 2) C 1 - C 6 / 81. RY*( 3) C 2 1.25 1.41 0.039 3. BD ( 2) C 1 - C 6 /111. RY*( 3) C 5 0.57 1.71 0.029 3. BD ( 2) C 1 - C 6 /290. BD*( 2) C 2 - C 3 14.60 0.31 0.060 3. BD ( 2) C 1 - C 6 /299. BD*( 2) C 5 - C 8 15.47 0.31 0.062 4. BD ( 1) C 1 - H 36 / 79. RY*( 1) C 2 1.00 1.79 0.038 4. BD ( 1) C 1 - H 36 /119. RY*( 1) C 6 1.25 1.84 0.043 4. BD ( 1) C 1 - H 36 /286. BD*( 1) C 1 - C 6 1.46 1.17 0.037 4. BD ( 1) C 1 - H 36 /289. BD*( 1) C 2 - C 3 2.81 1.17 0.051 4. BD ( 1) C 1 - H 36 /297. BD*( 1) C 5 - C 6 5.01 1.03 0.064 5. BD ( 1) C 2 - C 3 / 69. RY*( 1) C 1 0.74 1.99 0.034 5. BD ( 1) C 2 - C 3 / 70. RY*( 2) C 1 1.17 1.43 0.037 5. BD ( 1) C 2 - C 3 /100. RY*( 2) C 4 2.19 2.03 0.060 5. BD ( 1) C 2 - C 3 /285. BD*( 1) C 1 - C 2 2.42 1.24 0.049 5. BD ( 1) C 2 - C 3 /288. BD*( 1) C 1 - H 36 1.91 1.19 0.043 5. BD ( 1) C 2 - C 3 /291. BD*( 1) C 2 - H 35 1.46 1.19 0.037 5. BD ( 1) C 2 - C 3 /292. BD*( 1) C 3 - C 4 2.70 1.23 0.051 5. BD ( 1) C 2 - C 3 /293. BD*( 1) C 3 - H 34 1.78 1.22 0.042 5. BD ( 1) C 2 - C 3 /295. BD*( 1) C 4 - C 21 2.11 1.35 0.048 6. BD ( 2) C 2 - C 3 / 71. RY*( 3) C 1 1.25 1.41 0.039 6. BD ( 2) C 2 - C 3 /101. RY*( 3) C 4 0.57 1.71 0.029 6. BD ( 2) C 2 - C 3 /287. BD*( 2) C 1 - C 6 14.60 0.31 0.060 6. BD ( 2) C 2 - C 3 /296. BD*( 2) C 4 - C 21 15.47 0.31 0.062 7. BD ( 1) C 2 - H 35 / 69. RY*( 1) C 1 1.00 1.79 0.038 7. BD ( 1) C 2 - H 35 / 89. RY*( 1) C 3 1.25 1.84 0.043 7. BD ( 1) C 2 - H 35 /286. BD*( 1) C 1 - C 6 2.81 1.17 0.051 7. BD ( 1) C 2 - H 35 /289. BD*( 1) C 2 - C 3 1.46 1.17 0.037 7. BD ( 1) C 2 - H 35 /292. BD*( 1) C 3 - C 4 5.01 1.03 0.064 8. BD ( 1) C 3 - C 4 / 79. RY*( 1) C 2 0.61 1.93 0.031 8. BD ( 1) C 3 - C 4 / 80. RY*( 2) C 2 1.67 1.37 0.043 8. BD ( 1) C 3 - C 4 /109. RY*( 1) C 5 1.16 1.99 0.043 8. BD ( 1) C 3 - C 4 /206. RY*( 1) C 21 0.76 1.90 0.034 8. BD ( 1) C 3 - C 4 /207. RY*( 2) C 21 0.76 1.75 0.033 8. BD ( 1) C 3 - C 4 /289. BD*( 1) C 2 - C 3 2.85 1.30 0.054 8. BD ( 1) C 3 - C 4 /291. BD*( 1) C 2 - H 35 2.47 1.13 0.047 8. BD ( 1) C 3 - C 4 /293. BD*( 1) C 3 - H 34 0.86 1.16 0.028 8. BD ( 1) C 3 - C 4 /294. BD*( 1) C 4 - C 5 1.38 1.11 0.035 8. BD ( 1) C 3 - C 4 /295. BD*( 1) C 4 - C 21 3.23 1.28 0.058 8. BD ( 1) C 3 - C 4 /298. BD*( 1) C 5 - C 8 2.23 1.28 0.048 8. BD ( 1) C 3 - C 4 /318. BD*( 1) C 21 - H 33 1.89 1.13 0.041 9. BD ( 1) C 3 - H 34 / 79. RY*( 1) C 2 1.37 1.79 0.044 9. BD ( 1) C 3 - H 34 / 99. RY*( 1) C 4 1.22 1.86 0.043 9. BD ( 1) C 3 - H 34 /285. BD*( 1) C 1 - C 2 4.55 1.05 0.062 9. BD ( 1) C 3 - H 34 /289. BD*( 1) C 2 - C 3 1.34 1.17 0.035 9. BD ( 1) C 3 - H 34 /292. BD*( 1) C 3 - C 4 0.63 1.03 0.023 9. BD ( 1) C 3 - H 34 /294. BD*( 1) C 4 - C 5 3.84 0.97 0.055 9. BD ( 1) C 3 - H 34 /324. BD*( 1) C 23 - H 32 1.60 1.02 0.036 10. BD ( 1) C 4 - C 5 / 89. RY*( 1) C 3 0.52 1.94 0.028 10. BD ( 1) C 4 - C 5 / 90. RY*( 2) C 3 0.53 1.49 0.025 10. BD ( 1) C 4 - C 5 /119. RY*( 1) C 6 0.52 1.94 0.028 10. BD ( 1) C 4 - C 5 /120. RY*( 2) C 6 0.53 1.49 0.025 10. BD ( 1) C 4 - C 5 /130. RY*( 1) C 8 1.22 1.87 0.043 10. BD ( 1) C 4 - C 5 /206. RY*( 1) C 21 1.22 1.87 0.043 10. BD ( 1) C 4 - C 5 /292. BD*( 1) C 3 - C 4 1.17 1.13 0.033 10. BD ( 1) C 4 - C 5 /293. BD*( 1) C 3 - H 34 1.86 1.13 0.041 10. BD ( 1) C 4 - C 5 /295. BD*( 1) C 4 - C 21 2.83 1.25 0.053 10. BD ( 1) C 4 - C 5 /297. BD*( 1) C 5 - C 6 1.17 1.13 0.033 10. BD ( 1) C 4 - C 5 /298. BD*( 1) C 5 - C 8 2.83 1.25 0.053 10. BD ( 1) C 4 - C 5 /300. BD*( 1) C 6 - H 7 1.86 1.13 0.041 10. BD ( 1) C 4 - C 5 /301. BD*( 1) C 8 - C 9 3.93 1.13 0.060 10. BD ( 1) C 4 - C 5 /317. BD*( 1) C 21 - C 22 3.93 1.13 0.060 11. BD ( 1) C 4 - C 21 / 89. RY*( 1) C 3 1.01 2.04 0.041 11. BD ( 1) C 4 - C 21 /109. RY*( 1) C 5 1.67 2.05 0.052 11. BD ( 1) C 4 - C 21 /217. RY*( 2) C 22 1.84 2.03 0.055 11. BD ( 1) C 4 - C 21 /289. BD*( 1) C 2 - C 3 1.63 1.36 0.042 11. BD ( 1) C 4 - C 21 /292. BD*( 1) C 3 - C 4 3.38 1.23 0.058 11. BD ( 1) C 4 - C 21 /294. BD*( 1) C 4 - C 5 2.55 1.16 0.049 11. BD ( 1) C 4 - C 21 /297. BD*( 1) C 5 - C 6 1.25 1.23 0.035 11. BD ( 1) C 4 - C 21 /317. BD*( 1) C 21 - C 22 3.50 1.22 0.058 11. BD ( 1) C 4 - C 21 /318. BD*( 1) C 21 - H 33 1.51 1.19 0.038 11. BD ( 1) C 4 - C 21 /320. BD*( 1) C 22 - C 27 1.00 1.26 0.032 12. BD ( 2) C 4 - C 21 / 91. RY*( 3) C 3 1.12 1.51 0.039 12. BD ( 2) C 4 - C 21 /218. RY*( 3) C 22 0.58 2.08 0.033 12. BD ( 2) C 4 - C 21 /290. BD*( 2) C 2 - C 3 16.01 0.30 0.063 12. BD ( 2) C 4 - C 21 /299. BD*( 2) C 5 - C 8 12.02 0.30 0.054 12. BD ( 2) C 4 - C 21 /321. BD*( 2) C 22 - C 27 13.00 0.28 0.057 13. BD ( 1) C 5 - C 6 / 69. RY*( 1) C 1 0.61 1.93 0.031 13. BD ( 1) C 5 - C 6 / 70. RY*( 2) C 1 1.67 1.37 0.043 13. BD ( 1) C 5 - C 6 / 99. RY*( 1) C 4 1.16 1.99 0.043 13. BD ( 1) C 5 - C 6 /130. RY*( 1) C 8 0.76 1.90 0.034 13. BD ( 1) C 5 - C 6 /131. RY*( 2) C 8 0.76 1.75 0.033 13. BD ( 1) C 5 - C 6 /286. BD*( 1) C 1 - C 6 2.85 1.30 0.054 13. BD ( 1) C 5 - C 6 /288. BD*( 1) C 1 - H 36 2.47 1.13 0.047 13. BD ( 1) C 5 - C 6 /294. BD*( 1) C 4 - C 5 1.38 1.11 0.035 13. BD ( 1) C 5 - C 6 /295. BD*( 1) C 4 - C 21 2.23 1.28 0.048 13. BD ( 1) C 5 - C 6 /298. BD*( 1) C 5 - C 8 3.23 1.28 0.058 13. BD ( 1) C 5 - C 6 /300. BD*( 1) C 6 - H 7 0.86 1.16 0.028 13. BD ( 1) C 5 - C 6 /302. BD*( 1) C 8 - H 20 1.89 1.13 0.041 14. BD ( 1) C 5 - C 8 / 99. RY*( 1) C 4 1.67 2.05 0.052 14. BD ( 1) C 5 - C 8 /119. RY*( 1) C 6 1.01 2.04 0.041 14. BD ( 1) C 5 - C 8 /141. RY*( 2) C 9 1.84 2.03 0.055 14. BD ( 1) C 5 - C 8 /286. BD*( 1) C 1 - C 6 1.63 1.36 0.042 14. BD ( 1) C 5 - C 8 /292. BD*( 1) C 3 - C 4 1.25 1.23 0.035 14. BD ( 1) C 5 - C 8 /294. BD*( 1) C 4 - C 5 2.55 1.16 0.049 14. BD ( 1) C 5 - C 8 /297. BD*( 1) C 5 - C 6 3.38 1.23 0.058 14. BD ( 1) C 5 - C 8 /301. BD*( 1) C 8 - C 9 3.50 1.22 0.058 14. BD ( 1) C 5 - C 8 /302. BD*( 1) C 8 - H 20 1.51 1.19 0.038 14. BD ( 1) C 5 - C 8 /304. BD*( 1) C 9 - C 14 1.00 1.26 0.032 15. BD ( 2) C 5 - C 8 /121. RY*( 3) C 6 1.12 1.51 0.039 15. BD ( 2) C 5 - C 8 /142. RY*( 3) C 9 0.58 2.08 0.033 15. BD ( 2) C 5 - C 8 /287. BD*( 2) C 1 - C 6 16.01 0.30 0.063 15. BD ( 2) C 5 - C 8 /296. BD*( 2) C 4 - C 21 12.02 0.30 0.054 15. BD ( 2) C 5 - C 8 /305. BD*( 2) C 9 - C 14 13.00 0.28 0.057 16. BD ( 1) C 6 - H 7 / 69. RY*( 1) C 1 1.37 1.79 0.044 16. BD ( 1) C 6 - H 7 /109. RY*( 1) C 5 1.22 1.86 0.043 16. BD ( 1) C 6 - H 7 /285. BD*( 1) C 1 - C 2 4.55 1.05 0.062 16. BD ( 1) C 6 - H 7 /286. BD*( 1) C 1 - C 6 1.34 1.17 0.035 16. BD ( 1) C 6 - H 7 /294. BD*( 1) C 4 - C 5 3.84 0.97 0.055 16. BD ( 1) C 6 - H 7 /297. BD*( 1) C 5 - C 6 0.63 1.03 0.023 16. BD ( 1) C 6 - H 7 /308. BD*( 1) C 10 - H 19 1.60 1.02 0.036 17. BD ( 1) C 8 - C 9 /109. RY*( 1) C 5 1.25 1.99 0.045 17. BD ( 1) C 8 - C 9 /110. RY*( 2) C 5 1.49 1.97 0.049 17. BD ( 1) C 8 - C 9 /150. RY*( 1) C 10 1.01 1.97 0.040 17. BD ( 1) C 8 - C 9 /190. RY*( 1) C 14 1.44 1.95 0.048 17. BD ( 1) C 8 - C 9 /294. BD*( 1) C 4 - C 5 2.74 1.11 0.049 17. BD ( 1) C 8 - C 9 /298. BD*( 1) C 5 - C 8 3.77 1.29 0.062 17. BD ( 1) C 8 - C 9 /302. BD*( 1) C 8 - H 20 0.65 1.13 0.024 17. BD ( 1) C 8 - C 9 /303. BD*( 1) C 9 - C 10 2.94 1.22 0.053 17. BD ( 1) C 8 - C 9 /304. BD*( 1) C 9 - C 14 2.08 1.21 0.045 17. BD ( 1) C 8 - C 9 /306. BD*( 1) C 10 - C 11 1.78 1.25 0.042 17. BD ( 1) C 8 - C 9 /314. BD*( 1) C 13 - C 14 2.09 1.25 0.046 18. BD ( 1) C 8 - H 20 /110. RY*( 2) C 5 1.74 1.81 0.050 18. BD ( 1) C 8 - H 20 /140. RY*( 1) C 9 1.21 1.72 0.041 18. BD ( 1) C 8 - H 20 /281. RY*( 1) H 33 0.51 1.33 0.023 18. BD ( 1) C 8 - H 20 /297. BD*( 1) C 5 - C 6 6.20 1.02 0.071 18. BD ( 1) C 8 - H 20 /298. BD*( 1) C 5 - C 8 1.34 1.13 0.035 18. BD ( 1) C 8 - H 20 /303. BD*( 1) C 9 - C 10 5.80 1.07 0.070 18. BD ( 1) C 8 - H 20 /318. BD*( 1) C 21 - H 33 1.67 0.98 0.036 19. BD ( 1) C 9 - C 10 /130. RY*( 1) C 8 0.80 1.93 0.035 19. BD ( 1) C 9 - C 10 /160. RY*( 1) C 11 0.80 1.95 0.035 19. BD ( 1) C 9 - C 10 /161. RY*( 2) C 11 1.41 1.40 0.040 19. BD ( 1) C 9 - C 10 /190. RY*( 1) C 14 0.50 1.97 0.028 19. BD ( 1) C 9 - C 10 /301. BD*( 1) C 8 - C 9 2.82 1.19 0.052 19. BD ( 1) C 9 - C 10 /302. BD*( 1) C 8 - H 20 0.71 1.16 0.026 19. BD ( 1) C 9 - C 10 /304. BD*( 1) C 9 - C 14 3.03 1.23 0.055 19. BD ( 1) C 9 - C 10 /306. BD*( 1) C 10 - C 11 2.64 1.27 0.052 19. BD ( 1) C 9 - C 10 /308. BD*( 1) C 10 - H 19 1.33 1.18 0.035 19. BD ( 1) C 9 - C 10 /310. BD*( 1) C 11 - H 18 1.92 1.16 0.042 19. BD ( 1) C 9 - C 10 /316. BD*( 1) C 14 - H 15 2.08 1.15 0.044 20. BD ( 1) C 9 - C 14 /130. RY*( 1) C 8 1.45 1.92 0.047 20. BD ( 1) C 9 - C 14 /151. RY*( 2) C 10 0.73 1.54 0.030 20. BD ( 1) C 9 - C 14 /180. RY*( 1) C 13 0.74 1.94 0.034 20. BD ( 1) C 9 - C 14 /181. RY*( 2) C 13 1.57 1.38 0.042 20. BD ( 1) C 9 - C 14 /298. BD*( 1) C 5 - C 8 3.05 1.30 0.056 20. BD ( 1) C 9 - C 14 /301. BD*( 1) C 8 - C 9 2.18 1.18 0.045 20. BD ( 1) C 9 - C 14 /303. BD*( 1) C 9 - C 10 2.95 1.23 0.054 20. BD ( 1) C 9 - C 14 /308. BD*( 1) C 10 - H 19 2.55 1.17 0.049 20. BD ( 1) C 9 - C 14 /314. BD*( 1) C 13 - C 14 2.53 1.27 0.051 20. BD ( 1) C 9 - C 14 /315. BD*( 1) C 13 - H 16 2.12 1.14 0.044 20. BD ( 1) C 9 - C 14 /316. BD*( 1) C 14 - H 15 0.94 1.14 0.029 21. BD ( 2) C 9 - C 14 /132. RY*( 3) C 8 1.16 1.27 0.038 21. BD ( 2) C 9 - C 14 /152. RY*( 3) C 10 1.56 1.16 0.042 21. BD ( 2) C 9 - C 14 /183. RY*( 4) C 13 1.62 0.99 0.040 21. BD ( 2) C 9 - C 14 /299. BD*( 2) C 5 - C 8 18.24 0.29 0.067 21. BD ( 2) C 9 - C 14 /307. BD*( 2) C 10 - C 11 18.81 0.28 0.066 21. BD ( 2) C 9 - C 14 /312. BD*( 2) C 12 - C 13 20.93 0.27 0.068 22. BD ( 1) C 10 - C 11 /140. RY*( 1) C 9 2.59 1.91 0.063 22. BD ( 1) C 10 - C 11 /170. RY*( 1) C 12 0.63 1.97 0.032 22. BD ( 1) C 10 - C 11 /171. RY*( 2) C 12 1.43 1.39 0.040 22. BD ( 1) C 10 - C 11 /301. BD*( 1) C 8 - C 9 3.70 1.20 0.059 22. BD ( 1) C 10 - C 11 /303. BD*( 1) C 9 - C 10 2.92 1.25 0.054 22. BD ( 1) C 10 - C 11 /308. BD*( 1) C 10 - H 19 1.31 1.19 0.035 22. BD ( 1) C 10 - C 11 /309. BD*( 1) C 11 - C 12 2.61 1.27 0.051 22. BD ( 1) C 10 - C 11 /310. BD*( 1) C 11 - H 18 1.09 1.16 0.032 22. BD ( 1) C 10 - C 11 /313. BD*( 1) C 12 - H 17 2.29 1.17 0.046 23. BD ( 2) C 10 - C 11 /145. RY*( 6) C 9 0.95 1.03 0.031 23. BD ( 2) C 10 - C 11 /173. RY*( 4) C 12 0.93 1.88 0.041 23. BD ( 2) C 10 - C 11 /305. BD*( 2) C 9 - C 14 18.39 0.28 0.065 23. BD ( 2) C 10 - C 11 /312. BD*( 2) C 12 - C 13 19.30 0.28 0.066 24. BD ( 1) C 10 - H 19 /129. RY*( 1) H 7 0.57 1.29 0.024 24. BD ( 1) C 10 - H 19 /140. RY*( 1) C 9 0.97 1.74 0.037 24. BD ( 1) C 10 - H 19 /141. RY*( 2) C 9 0.67 1.84 0.031 24. BD ( 1) C 10 - H 19 /160. RY*( 1) C 11 1.25 1.79 0.042 24. BD ( 1) C 10 - H 19 /300. BD*( 1) C 6 - H 7 2.30 1.03 0.043 24. BD ( 1) C 10 - H 19 /303. BD*( 1) C 9 - C 10 1.00 1.09 0.029 24. BD ( 1) C 10 - H 19 /304. BD*( 1) C 9 - C 14 3.49 1.07 0.055 24. BD ( 1) C 10 - H 19 /306. BD*( 1) C 10 - C 11 0.80 1.11 0.027 24. BD ( 1) C 10 - H 19 /309. BD*( 1) C 11 - C 12 3.93 1.10 0.059 25. BD ( 1) C 11 - C 12 /150. RY*( 1) C 10 1.00 2.00 0.040 25. BD ( 1) C 11 - C 12 /151. RY*( 2) C 10 1.26 1.56 0.040 25. BD ( 1) C 11 - C 12 /180. RY*( 1) C 13 0.72 1.96 0.034 25. BD ( 1) C 11 - C 12 /181. RY*( 2) C 13 1.39 1.40 0.039 25. BD ( 1) C 11 - C 12 /306. BD*( 1) C 10 - C 11 2.54 1.28 0.051 25. BD ( 1) C 11 - C 12 /308. BD*( 1) C 10 - H 19 2.09 1.18 0.044 25. BD ( 1) C 11 - C 12 /310. BD*( 1) C 11 - H 18 1.14 1.16 0.032 25. BD ( 1) C 11 - C 12 /311. BD*( 1) C 12 - C 13 2.42 1.27 0.050 25. BD ( 1) C 11 - C 12 /313. BD*( 1) C 12 - H 17 1.13 1.16 0.032 25. BD ( 1) C 11 - C 12 /315. BD*( 1) C 13 - H 16 2.46 1.16 0.048 26. BD ( 1) C 11 - H 18 /150. RY*( 1) C 10 1.15 1.83 0.041 26. BD ( 1) C 11 - H 18 /170. RY*( 1) C 12 1.10 1.80 0.040 26. BD ( 1) C 11 - H 18 /303. BD*( 1) C 9 - C 10 4.25 1.08 0.061 26. BD ( 1) C 11 - H 18 /306. BD*( 1) C 10 - C 11 0.89 1.11 0.028 26. BD ( 1) C 11 - H 18 /309. BD*( 1) C 11 - C 12 0.73 1.10 0.025 26. BD ( 1) C 11 - H 18 /311. BD*( 1) C 12 - C 13 3.43 1.10 0.055 27. BD ( 1) C 12 - C 13 /160. RY*( 1) C 11 0.71 1.95 0.033 27. BD ( 1) C 12 - C 13 /161. RY*( 2) C 11 1.45 1.40 0.040 27. BD ( 1) C 12 - C 13 /190. RY*( 1) C 14 0.63 1.98 0.032 27. BD ( 1) C 12 - C 13 /191. RY*( 2) C 14 1.61 1.53 0.044 27. BD ( 1) C 12 - C 13 /309. BD*( 1) C 11 - C 12 2.41 1.27 0.049 27. BD ( 1) C 12 - C 13 /310. BD*( 1) C 11 - H 18 2.42 1.16 0.047 27. BD ( 1) C 12 - C 13 /313. BD*( 1) C 12 - H 17 1.12 1.16 0.032 27. BD ( 1) C 12 - C 13 /314. BD*( 1) C 13 - C 14 2.65 1.28 0.052 27. BD ( 1) C 12 - C 13 /315. BD*( 1) C 13 - H 16 1.14 1.16 0.033 27. BD ( 1) C 12 - C 13 /316. BD*( 1) C 14 - H 15 2.35 1.16 0.047 28. BD ( 2) C 12 - C 13 /163. RY*( 4) C 11 1.17 0.98 0.033 28. BD ( 2) C 12 - C 13 /193. RY*( 4) C 14 1.70 1.06 0.042 28. BD ( 2) C 12 - C 13 /305. BD*( 2) C 9 - C 14 21.09 0.28 0.069 28. BD ( 2) C 12 - C 13 /307. BD*( 2) C 10 - C 11 20.10 0.28 0.068 29. BD ( 1) C 12 - H 17 /160. RY*( 1) C 11 1.12 1.79 0.040 29. BD ( 1) C 12 - H 17 /180. RY*( 1) C 13 1.11 1.79 0.040 29. BD ( 1) C 12 - H 17 /306. BD*( 1) C 10 - C 11 3.54 1.11 0.056 29. BD ( 1) C 12 - H 17 /309. BD*( 1) C 11 - C 12 0.80 1.10 0.026 29. BD ( 1) C 12 - H 17 /311. BD*( 1) C 12 - C 13 0.78 1.10 0.026 29. BD ( 1) C 12 - H 17 /314. BD*( 1) C 13 - C 14 3.45 1.12 0.055 30. BD ( 1) C 13 - C 14 /141. RY*( 2) C 9 2.46 2.01 0.063 30. BD ( 1) C 13 - C 14 /170. RY*( 1) C 12 0.69 1.97 0.033 30. BD ( 1) C 13 - C 14 /171. RY*( 2) C 12 1.34 1.39 0.039 30. BD ( 1) C 13 - C 14 /301. BD*( 1) C 8 - C 9 2.61 1.20 0.050 30. BD ( 1) C 13 - C 14 /304. BD*( 1) C 9 - C 14 2.71 1.25 0.052 30. BD ( 1) C 13 - C 14 /311. BD*( 1) C 12 - C 13 2.66 1.28 0.052 30. BD ( 1) C 13 - C 14 /313. BD*( 1) C 12 - H 17 2.36 1.17 0.047 30. BD ( 1) C 13 - C 14 /315. BD*( 1) C 13 - H 16 1.18 1.17 0.033 30. BD ( 1) C 13 - C 14 /316. BD*( 1) C 14 - H 15 1.24 1.16 0.034 31. BD ( 1) C 13 - H 16 /170. RY*( 1) C 12 1.10 1.80 0.040 31. BD ( 1) C 13 - H 16 /190. RY*( 1) C 14 1.08 1.81 0.040 31. BD ( 1) C 13 - H 16 /304. BD*( 1) C 9 - C 14 4.12 1.07 0.059 31. BD ( 1) C 13 - H 16 /309. BD*( 1) C 11 - C 12 3.37 1.10 0.054 31. BD ( 1) C 13 - H 16 /311. BD*( 1) C 12 - C 13 0.75 1.10 0.026 31. BD ( 1) C 13 - H 16 /314. BD*( 1) C 13 - C 14 0.93 1.11 0.029 32. BD ( 1) C 14 - H 15 /140. RY*( 1) C 9 0.92 1.73 0.036 32. BD ( 1) C 14 - H 15 /141. RY*( 2) C 9 0.59 1.83 0.029 32. BD ( 1) C 14 - H 15 /180. RY*( 1) C 13 1.17 1.79 0.041 32. BD ( 1) C 14 - H 15 /302. BD*( 1) C 8 - H 20 0.64 1.00 0.023 32. BD ( 1) C 14 - H 15 /303. BD*( 1) C 9 - C 10 3.66 1.08 0.056 32. BD ( 1) C 14 - H 15 /304. BD*( 1) C 9 - C 14 0.71 1.07 0.025 32. BD ( 1) C 14 - H 15 /311. BD*( 1) C 12 - C 13 3.72 1.10 0.057 32. BD ( 1) C 14 - H 15 /314. BD*( 1) C 13 - C 14 0.86 1.11 0.028 33. BD ( 1) C 21 - C 22 / 99. RY*( 1) C 4 1.25 1.99 0.045 33. BD ( 1) C 21 - C 22 /100. RY*( 2) C 4 1.49 1.97 0.049 33. BD ( 1) C 21 - C 22 /226. RY*( 1) C 23 1.01 1.97 0.040 33. BD ( 1) C 21 - C 22 /266. RY*( 1) C 27 1.44 1.95 0.048 33. BD ( 1) C 21 - C 22 /294. BD*( 1) C 4 - C 5 2.74 1.11 0.049 33. BD ( 1) C 21 - C 22 /295. BD*( 1) C 4 - C 21 3.77 1.29 0.062 33. BD ( 1) C 21 - C 22 /318. BD*( 1) C 21 - H 33 0.65 1.13 0.024 33. BD ( 1) C 21 - C 22 /319. BD*( 1) C 22 - C 23 2.94 1.22 0.053 33. BD ( 1) C 21 - C 22 /320. BD*( 1) C 22 - C 27 2.08 1.21 0.045 33. BD ( 1) C 21 - C 22 /322. BD*( 1) C 23 - C 24 1.78 1.25 0.042 33. BD ( 1) C 21 - C 22 /330. BD*( 1) C 26 - C 27 2.09 1.25 0.046 34. BD ( 1) C 21 - H 33 /100. RY*( 2) C 4 1.74 1.81 0.050 34. BD ( 1) C 21 - H 33 /205. RY*( 1) H 20 0.51 1.33 0.023 34. BD ( 1) C 21 - H 33 /216. RY*( 1) C 22 1.21 1.72 0.041 34. BD ( 1) C 21 - H 33 /292. BD*( 1) C 3 - C 4 6.20 1.02 0.071 34. BD ( 1) C 21 - H 33 /295. BD*( 1) C 4 - C 21 1.34 1.13 0.035 34. BD ( 1) C 21 - H 33 /302. BD*( 1) C 8 - H 20 1.67 0.98 0.036 34. BD ( 1) C 21 - H 33 /319. BD*( 1) C 22 - C 23 5.80 1.07 0.070 35. BD ( 1) C 22 - C 23 /206. RY*( 1) C 21 0.80 1.93 0.035 35. BD ( 1) C 22 - C 23 /236. RY*( 1) C 24 0.80 1.95 0.035 35. BD ( 1) C 22 - C 23 /237. RY*( 2) C 24 1.41 1.40 0.040 35. BD ( 1) C 22 - C 23 /266. RY*( 1) C 27 0.50 1.97 0.028 35. BD ( 1) C 22 - C 23 /317. BD*( 1) C 21 - C 22 2.82 1.19 0.052 35. BD ( 1) C 22 - C 23 /318. BD*( 1) C 21 - H 33 0.71 1.16 0.026 35. BD ( 1) C 22 - C 23 /320. BD*( 1) C 22 - C 27 3.03 1.23 0.055 35. BD ( 1) C 22 - C 23 /322. BD*( 1) C 23 - C 24 2.64 1.27 0.052 35. BD ( 1) C 22 - C 23 /324. BD*( 1) C 23 - H 32 1.33 1.18 0.035 35. BD ( 1) C 22 - C 23 /326. BD*( 1) C 24 - H 31 1.92 1.16 0.042 35. BD ( 1) C 22 - C 23 /332. BD*( 1) C 27 - H 28 2.08 1.15 0.044 36. BD ( 1) C 22 - C 27 /206. RY*( 1) C 21 1.45 1.92 0.047 36. BD ( 1) C 22 - C 27 /227. RY*( 2) C 23 0.73 1.54 0.030 36. BD ( 1) C 22 - C 27 /256. RY*( 1) C 26 0.74 1.94 0.034 36. BD ( 1) C 22 - C 27 /257. RY*( 2) C 26 1.57 1.38 0.042 36. BD ( 1) C 22 - C 27 /295. BD*( 1) C 4 - C 21 3.05 1.30 0.056 36. BD ( 1) C 22 - C 27 /317. BD*( 1) C 21 - C 22 2.18 1.18 0.045 36. BD ( 1) C 22 - C 27 /319. BD*( 1) C 22 - C 23 2.95 1.23 0.054 36. BD ( 1) C 22 - C 27 /324. BD*( 1) C 23 - H 32 2.55 1.17 0.049 36. BD ( 1) C 22 - C 27 /330. BD*( 1) C 26 - C 27 2.53 1.27 0.051 36. BD ( 1) C 22 - C 27 /331. BD*( 1) C 26 - H 29 2.12 1.14 0.044 36. BD ( 1) C 22 - C 27 /332. BD*( 1) C 27 - H 28 0.94 1.14 0.029 37. BD ( 2) C 22 - C 27 /208. RY*( 3) C 21 1.16 1.27 0.038 37. BD ( 2) C 22 - C 27 /228. RY*( 3) C 23 1.56 1.16 0.042 37. BD ( 2) C 22 - C 27 /259. RY*( 4) C 26 1.62 0.99 0.040 37. BD ( 2) C 22 - C 27 /296. BD*( 2) C 4 - C 21 18.24 0.29 0.067 37. BD ( 2) C 22 - C 27 /323. BD*( 2) C 23 - C 24 18.81 0.28 0.066 37. BD ( 2) C 22 - C 27 /328. BD*( 2) C 25 - C 26 20.93 0.27 0.068 38. BD ( 1) C 23 - C 24 /216. RY*( 1) C 22 2.59 1.91 0.063 38. BD ( 1) C 23 - C 24 /246. RY*( 1) C 25 0.63 1.97 0.032 38. BD ( 1) C 23 - C 24 /247. RY*( 2) C 25 1.43 1.39 0.040 38. BD ( 1) C 23 - C 24 /317. BD*( 1) C 21 - C 22 3.70 1.20 0.059 38. BD ( 1) C 23 - C 24 /319. BD*( 1) C 22 - C 23 2.92 1.25 0.054 38. BD ( 1) C 23 - C 24 /324. BD*( 1) C 23 - H 32 1.31 1.19 0.035 38. BD ( 1) C 23 - C 24 /325. BD*( 1) C 24 - C 25 2.61 1.27 0.051 38. BD ( 1) C 23 - C 24 /326. BD*( 1) C 24 - H 31 1.09 1.16 0.032 38. BD ( 1) C 23 - C 24 /329. BD*( 1) C 25 - H 30 2.29 1.17 0.046 39. BD ( 2) C 23 - C 24 /221. RY*( 6) C 22 0.95 1.03 0.031 39. BD ( 2) C 23 - C 24 /249. RY*( 4) C 25 0.93 1.88 0.041 39. BD ( 2) C 23 - C 24 /321. BD*( 2) C 22 - C 27 18.39 0.28 0.065 39. BD ( 2) C 23 - C 24 /328. BD*( 2) C 25 - C 26 19.30 0.28 0.066 40. BD ( 1) C 23 - H 32 /216. RY*( 1) C 22 0.97 1.74 0.037 40. BD ( 1) C 23 - H 32 /217. RY*( 2) C 22 0.67 1.84 0.031 40. BD ( 1) C 23 - H 32 /236. RY*( 1) C 24 1.25 1.79 0.042 40. BD ( 1) C 23 - H 32 /282. RY*( 1) H 34 0.57 1.29 0.024 40. BD ( 1) C 23 - H 32 /293. BD*( 1) C 3 - H 34 2.30 1.03 0.043 40. BD ( 1) C 23 - H 32 /319. BD*( 1) C 22 - C 23 1.00 1.09 0.029 40. BD ( 1) C 23 - H 32 /320. BD*( 1) C 22 - C 27 3.49 1.07 0.055 40. BD ( 1) C 23 - H 32 /322. BD*( 1) C 23 - C 24 0.80 1.11 0.027 40. BD ( 1) C 23 - H 32 /325. BD*( 1) C 24 - C 25 3.93 1.10 0.059 41. BD ( 1) C 24 - C 25 /226. RY*( 1) C 23 1.00 2.00 0.040 41. BD ( 1) C 24 - C 25 /227. RY*( 2) C 23 1.26 1.56 0.040 41. BD ( 1) C 24 - C 25 /256. RY*( 1) C 26 0.72 1.96 0.034 41. BD ( 1) C 24 - C 25 /257. RY*( 2) C 26 1.39 1.40 0.039 41. BD ( 1) C 24 - C 25 /322. BD*( 1) C 23 - C 24 2.54 1.28 0.051 41. BD ( 1) C 24 - C 25 /324. BD*( 1) C 23 - H 32 2.09 1.18 0.044 41. BD ( 1) C 24 - C 25 /326. BD*( 1) C 24 - H 31 1.14 1.16 0.032 41. BD ( 1) C 24 - C 25 /327. BD*( 1) C 25 - C 26 2.42 1.27 0.050 41. BD ( 1) C 24 - C 25 /329. BD*( 1) C 25 - H 30 1.13 1.16 0.032 41. BD ( 1) C 24 - C 25 /331. BD*( 1) C 26 - H 29 2.46 1.16 0.048 42. BD ( 1) C 24 - H 31 /226. RY*( 1) C 23 1.15 1.83 0.041 42. BD ( 1) C 24 - H 31 /246. RY*( 1) C 25 1.10 1.80 0.040 42. BD ( 1) C 24 - H 31 /319. BD*( 1) C 22 - C 23 4.25 1.08 0.061 42. BD ( 1) C 24 - H 31 /322. BD*( 1) C 23 - C 24 0.89 1.11 0.028 42. BD ( 1) C 24 - H 31 /325. BD*( 1) C 24 - C 25 0.73 1.10 0.025 42. BD ( 1) C 24 - H 31 /327. BD*( 1) C 25 - C 26 3.43 1.10 0.055 43. BD ( 1) C 25 - C 26 /236. RY*( 1) C 24 0.71 1.95 0.033 43. BD ( 1) C 25 - C 26 /237. RY*( 2) C 24 1.45 1.40 0.040 43. BD ( 1) C 25 - C 26 /266. RY*( 1) C 27 0.63 1.98 0.032 43. BD ( 1) C 25 - C 26 /267. RY*( 2) C 27 1.61 1.53 0.044 43. BD ( 1) C 25 - C 26 /325. BD*( 1) C 24 - C 25 2.41 1.27 0.049 43. BD ( 1) C 25 - C 26 /326. BD*( 1) C 24 - H 31 2.42 1.16 0.047 43. BD ( 1) C 25 - C 26 /329. BD*( 1) C 25 - H 30 1.12 1.16 0.032 43. BD ( 1) C 25 - C 26 /330. BD*( 1) C 26 - C 27 2.65 1.28 0.052 43. BD ( 1) C 25 - C 26 /331. BD*( 1) C 26 - H 29 1.14 1.16 0.033 43. BD ( 1) C 25 - C 26 /332. BD*( 1) C 27 - H 28 2.35 1.16 0.047 44. BD ( 2) C 25 - C 26 /239. RY*( 4) C 24 1.17 0.98 0.033 44. BD ( 2) C 25 - C 26 /269. RY*( 4) C 27 1.70 1.06 0.042 44. BD ( 2) C 25 - C 26 /321. BD*( 2) C 22 - C 27 21.09 0.28 0.069 44. BD ( 2) C 25 - C 26 /323. BD*( 2) C 23 - C 24 20.10 0.28 0.068 45. BD ( 1) C 25 - H 30 /236. RY*( 1) C 24 1.12 1.79 0.040 45. BD ( 1) C 25 - H 30 /256. RY*( 1) C 26 1.11 1.79 0.040 45. BD ( 1) C 25 - H 30 /322. BD*( 1) C 23 - C 24 3.54 1.11 0.056 45. BD ( 1) C 25 - H 30 /325. BD*( 1) C 24 - C 25 0.80 1.10 0.026 45. BD ( 1) C 25 - H 30 /327. BD*( 1) C 25 - C 26 0.78 1.10 0.026 45. BD ( 1) C 25 - H 30 /330. BD*( 1) C 26 - C 27 3.45 1.12 0.055 46. BD ( 1) C 26 - C 27 /217. RY*( 2) C 22 2.46 2.01 0.063 46. BD ( 1) C 26 - C 27 /246. RY*( 1) C 25 0.69 1.97 0.033 46. BD ( 1) C 26 - C 27 /247. RY*( 2) C 25 1.34 1.39 0.039 46. BD ( 1) C 26 - C 27 /317. BD*( 1) C 21 - C 22 2.61 1.20 0.050 46. BD ( 1) C 26 - C 27 /320. BD*( 1) C 22 - C 27 2.71 1.25 0.052 46. BD ( 1) C 26 - C 27 /327. BD*( 1) C 25 - C 26 2.66 1.28 0.052 46. BD ( 1) C 26 - C 27 /329. BD*( 1) C 25 - H 30 2.36 1.17 0.047 46. BD ( 1) C 26 - C 27 /331. BD*( 1) C 26 - H 29 1.18 1.17 0.033 46. BD ( 1) C 26 - C 27 /332. BD*( 1) C 27 - H 28 1.24 1.16 0.034 47. BD ( 1) C 26 - H 29 /246. RY*( 1) C 25 1.10 1.80 0.040 47. BD ( 1) C 26 - H 29 /266. RY*( 1) C 27 1.08 1.81 0.040 47. BD ( 1) C 26 - H 29 /320. BD*( 1) C 22 - C 27 4.12 1.07 0.059 47. BD ( 1) C 26 - H 29 /325. BD*( 1) C 24 - C 25 3.37 1.10 0.054 47. BD ( 1) C 26 - H 29 /327. BD*( 1) C 25 - C 26 0.75 1.10 0.026 47. BD ( 1) C 26 - H 29 /330. BD*( 1) C 26 - C 27 0.93 1.11 0.029 48. BD ( 1) C 27 - H 28 /216. RY*( 1) C 22 0.92 1.73 0.036 48. BD ( 1) C 27 - H 28 /217. RY*( 2) C 22 0.59 1.83 0.029 48. BD ( 1) C 27 - H 28 /256. RY*( 1) C 26 1.17 1.79 0.041 48. BD ( 1) C 27 - H 28 /318. BD*( 1) C 21 - H 33 0.64 1.00 0.023 48. BD ( 1) C 27 - H 28 /319. BD*( 1) C 22 - C 23 3.66 1.08 0.056 48. BD ( 1) C 27 - H 28 /320. BD*( 1) C 22 - C 27 0.71 1.07 0.025 48. BD ( 1) C 27 - H 28 /327. BD*( 1) C 25 - C 26 3.72 1.10 0.057 48. BD ( 1) C 27 - H 28 /330. BD*( 1) C 26 - C 27 0.86 1.11 0.028 49. CR ( 1) C 1 / 80. RY*( 2) C 2 1.16 10.76 0.100 49. CR ( 1) C 1 /120. RY*( 2) C 6 1.64 10.91 0.119 49. CR ( 1) C 1 /122. RY*( 4) C 6 0.73 11.24 0.081 49. CR ( 1) C 1 /286. BD*( 1) C 1 - C 6 0.78 10.69 0.082 49. CR ( 1) C 1 /289. BD*( 1) C 2 - C 3 0.59 10.69 0.071 49. CR ( 1) C 1 /291. BD*( 1) C 2 - H 35 0.57 10.52 0.069 49. CR ( 1) C 1 /297. BD*( 1) C 5 - C 6 1.05 10.56 0.095 49. CR ( 1) C 1 /300. BD*( 1) C 6 - H 7 0.70 10.55 0.077 50. CR ( 1) C 2 / 70. RY*( 2) C 1 1.16 10.76 0.100 50. CR ( 1) C 2 / 90. RY*( 2) C 3 1.64 10.91 0.119 50. CR ( 1) C 2 / 92. RY*( 4) C 3 0.73 11.24 0.081 50. CR ( 1) C 2 /286. BD*( 1) C 1 - C 6 0.59 10.69 0.071 50. CR ( 1) C 2 /288. BD*( 1) C 1 - H 36 0.57 10.52 0.069 50. CR ( 1) C 2 /289. BD*( 1) C 2 - C 3 0.78 10.69 0.082 50. CR ( 1) C 2 /292. BD*( 1) C 3 - C 4 1.05 10.56 0.095 50. CR ( 1) C 2 /293. BD*( 1) C 3 - H 34 0.70 10.55 0.077 51. CR ( 1) C 3 / 80. RY*( 2) C 2 2.10 10.76 0.134 51. CR ( 1) C 3 / 99. RY*( 1) C 4 0.88 11.38 0.090 51. CR ( 1) C 3 /100. RY*( 2) C 4 0.71 11.35 0.080 51. CR ( 1) C 3 /282. RY*( 1) H 34 0.52 10.81 0.067 51. CR ( 1) C 3 /285. BD*( 1) C 1 - C 2 0.86 10.57 0.085 51. CR ( 1) C 3 /289. BD*( 1) C 2 - C 3 0.70 10.69 0.078 51. CR ( 1) C 3 /291. BD*( 1) C 2 - H 35 0.72 10.51 0.078 51. CR ( 1) C 3 /294. BD*( 1) C 4 - C 5 0.65 10.49 0.074 51. CR ( 1) C 3 /295. BD*( 1) C 4 - C 21 0.73 10.67 0.079 52. CR ( 1) C 4 / 90. RY*( 2) C 3 1.12 10.93 0.099 52. CR ( 1) C 4 /110. RY*( 2) C 5 1.18 11.37 0.103 52. CR ( 1) C 4 /207. RY*( 2) C 21 1.24 11.16 0.105 52. CR ( 1) C 4 /210. RY*( 5) C 21 0.59 11.35 0.073 52. CR ( 1) C 4 /289. BD*( 1) C 2 - C 3 0.67 10.70 0.076 52. CR ( 1) C 4 /295. BD*( 1) C 4 - C 21 0.64 10.69 0.074 52. CR ( 1) C 4 /298. BD*( 1) C 5 - C 8 0.71 10.69 0.078 52. CR ( 1) C 4 /317. BD*( 1) C 21 - C 22 1.55 10.57 0.115 53. CR ( 1) C 5 /100. RY*( 2) C 4 1.18 11.37 0.103 53. CR ( 1) C 5 /120. RY*( 2) C 6 1.12 10.93 0.099 53. CR ( 1) C 5 /131. RY*( 2) C 8 1.24 11.16 0.105 53. CR ( 1) C 5 /134. RY*( 5) C 8 0.59 11.35 0.073 53. CR ( 1) C 5 /286. BD*( 1) C 1 - C 6 0.67 10.70 0.076 53. CR ( 1) C 5 /295. BD*( 1) C 4 - C 21 0.71 10.69 0.078 53. CR ( 1) C 5 /298. BD*( 1) C 5 - C 8 0.64 10.69 0.074 53. CR ( 1) C 5 /301. BD*( 1) C 8 - C 9 1.55 10.57 0.115 54. CR ( 1) C 6 / 70. RY*( 2) C 1 2.10 10.76 0.134 54. CR ( 1) C 6 /109. RY*( 1) C 5 0.88 11.38 0.090 54. CR ( 1) C 6 /110. RY*( 2) C 5 0.71 11.35 0.080 54. CR ( 1) C 6 /129. RY*( 1) H 7 0.52 10.81 0.067 54. CR ( 1) C 6 /285. BD*( 1) C 1 - C 2 0.86 10.57 0.085 54. CR ( 1) C 6 /286. BD*( 1) C 1 - C 6 0.70 10.69 0.078 54. CR ( 1) C 6 /288. BD*( 1) C 1 - H 36 0.72 10.51 0.078 54. CR ( 1) C 6 /294. BD*( 1) C 4 - C 5 0.65 10.49 0.074 54. CR ( 1) C 6 /298. BD*( 1) C 5 - C 8 0.73 10.67 0.079 55. CR ( 1) C 8 /109. RY*( 1) C 5 2.07 11.39 0.137 55. CR ( 1) C 8 /112. RY*( 4) C 5 0.65 11.29 0.077 55. CR ( 1) C 8 /140. RY*( 1) C 9 0.54 11.26 0.070 55. CR ( 1) C 8 /141. RY*( 2) C 9 0.83 11.36 0.087 55. CR ( 1) C 8 /294. BD*( 1) C 4 - C 5 0.92 10.50 0.089 55. CR ( 1) C 8 /297. BD*( 1) C 5 - C 6 1.17 10.56 0.100 55. CR ( 1) C 8 /298. BD*( 1) C 5 - C 8 0.52 10.68 0.067 55. CR ( 1) C 8 /303. BD*( 1) C 9 - C 10 1.18 10.61 0.100 56. CR ( 1) C 9 /131. RY*( 2) C 8 0.98 11.15 0.093 56. CR ( 1) C 9 /151. RY*( 2) C 10 1.15 10.93 0.100 56. CR ( 1) C 9 /191. RY*( 2) C 14 1.37 10.90 0.109 56. CR ( 1) C 9 /298. BD*( 1) C 5 - C 8 1.28 10.69 0.105 56. CR ( 1) C 9 /306. BD*( 1) C 10 - C 11 0.65 10.65 0.075 56. CR ( 1) C 9 /308. BD*( 1) C 10 - H 19 0.67 10.55 0.076 56. CR ( 1) C 9 /314. BD*( 1) C 13 - C 14 0.71 10.65 0.078 56. CR ( 1) C 9 /316. BD*( 1) C 14 - H 15 0.55 10.53 0.068 57. CR ( 1) C 10 /141. RY*( 2) C 9 1.85 11.36 0.130 57. CR ( 1) C 10 /161. RY*( 2) C 11 1.77 10.76 0.123 57. CR ( 1) C 10 /301. BD*( 1) C 8 - C 9 1.17 10.55 0.100 57. CR ( 1) C 10 /304. BD*( 1) C 9 - C 14 0.65 10.60 0.074 57. CR ( 1) C 10 /309. BD*( 1) C 11 - C 12 0.80 10.63 0.082 57. CR ( 1) C 10 /310. BD*( 1) C 11 - H 18 0.60 10.52 0.071 58. CR ( 1) C 11 /151. RY*( 2) C 10 1.63 10.92 0.119 58. CR ( 1) C 11 /171. RY*( 2) C 12 1.61 10.75 0.118 58. CR ( 1) C 11 /303. BD*( 1) C 9 - C 10 0.92 10.61 0.089 58. CR ( 1) C 11 /308. BD*( 1) C 10 - H 19 0.60 10.54 0.071 58. CR ( 1) C 11 /311. BD*( 1) C 12 - C 13 0.67 10.63 0.075 58. CR ( 1) C 11 /313. BD*( 1) C 12 - H 17 0.68 10.52 0.076 59. CR ( 1) C 12 /161. RY*( 2) C 11 1.50 10.76 0.113 59. CR ( 1) C 12 /164. RY*( 5) C 11 0.52 11.18 0.068 59. CR ( 1) C 12 /181. RY*( 2) C 13 1.47 10.75 0.112 59. CR ( 1) C 12 /184. RY*( 5) C 13 0.55 11.23 0.070 59. CR ( 1) C 12 /306. BD*( 1) C 10 - C 11 0.74 10.64 0.079 59. CR ( 1) C 12 /310. BD*( 1) C 11 - H 18 0.67 10.52 0.075 59. CR ( 1) C 12 /314. BD*( 1) C 13 - C 14 0.71 10.64 0.078 59. CR ( 1) C 12 /315. BD*( 1) C 13 - H 16 0.68 10.52 0.076 60. CR ( 1) C 13 /171. RY*( 2) C 12 1.58 10.74 0.116 60. CR ( 1) C 13 /191. RY*( 2) C 14 1.39 10.89 0.110 60. CR ( 1) C 13 /194. RY*( 5) C 14 0.56 11.11 0.070 60. CR ( 1) C 13 /304. BD*( 1) C 9 - C 14 0.90 10.60 0.088 60. CR ( 1) C 13 /309. BD*( 1) C 11 - C 12 0.66 10.63 0.075 60. CR ( 1) C 13 /313. BD*( 1) C 12 - H 17 0.68 10.52 0.076 60. CR ( 1) C 13 /316. BD*( 1) C 14 - H 15 0.67 10.51 0.075 61. CR ( 1) C 14 /140. RY*( 1) C 9 1.95 11.26 0.132 61. CR ( 1) C 14 /181. RY*( 2) C 13 1.81 10.75 0.125 61. CR ( 1) C 14 /301. BD*( 1) C 8 - C 9 0.76 10.55 0.080 61. CR ( 1) C 14 /303. BD*( 1) C 9 - C 10 0.75 10.61 0.080 61. CR ( 1) C 14 /311. BD*( 1) C 12 - C 13 0.76 10.63 0.081 61. CR ( 1) C 14 /315. BD*( 1) C 13 - H 16 0.65 10.52 0.074 62. CR ( 1) C 21 / 99. RY*( 1) C 4 2.07 11.39 0.137 62. CR ( 1) C 21 /102. RY*( 4) C 4 0.65 11.29 0.077 62. CR ( 1) C 21 /216. RY*( 1) C 22 0.54 11.26 0.070 62. CR ( 1) C 21 /217. RY*( 2) C 22 0.83 11.36 0.087 62. CR ( 1) C 21 /292. BD*( 1) C 3 - C 4 1.17 10.56 0.100 62. CR ( 1) C 21 /294. BD*( 1) C 4 - C 5 0.92 10.50 0.089 62. CR ( 1) C 21 /295. BD*( 1) C 4 - C 21 0.52 10.68 0.067 62. CR ( 1) C 21 /319. BD*( 1) C 22 - C 23 1.18 10.61 0.100 63. CR ( 1) C 22 /207. RY*( 2) C 21 0.98 11.15 0.093 63. CR ( 1) C 22 /227. RY*( 2) C 23 1.15 10.93 0.100 63. CR ( 1) C 22 /267. RY*( 2) C 27 1.37 10.90 0.109 63. CR ( 1) C 22 /295. BD*( 1) C 4 - C 21 1.28 10.69 0.105 63. CR ( 1) C 22 /322. BD*( 1) C 23 - C 24 0.65 10.65 0.075 63. CR ( 1) C 22 /324. BD*( 1) C 23 - H 32 0.67 10.55 0.076 63. CR ( 1) C 22 /330. BD*( 1) C 26 - C 27 0.71 10.65 0.078 63. CR ( 1) C 22 /332. BD*( 1) C 27 - H 28 0.55 10.53 0.068 64. CR ( 1) C 23 /217. RY*( 2) C 22 1.85 11.36 0.130 64. CR ( 1) C 23 /237. RY*( 2) C 24 1.77 10.76 0.123 64. CR ( 1) C 23 /317. BD*( 1) C 21 - C 22 1.17 10.55 0.100 64. CR ( 1) C 23 /320. BD*( 1) C 22 - C 27 0.65 10.60 0.074 64. CR ( 1) C 23 /325. BD*( 1) C 24 - C 25 0.80 10.63 0.082 64. CR ( 1) C 23 /326. BD*( 1) C 24 - H 31 0.60 10.52 0.071 65. CR ( 1) C 24 /227. RY*( 2) C 23 1.63 10.92 0.119 65. CR ( 1) C 24 /247. RY*( 2) C 25 1.61 10.75 0.118 65. CR ( 1) C 24 /319. BD*( 1) C 22 - C 23 0.92 10.61 0.089 65. CR ( 1) C 24 /324. BD*( 1) C 23 - H 32 0.60 10.54 0.071 65. CR ( 1) C 24 /327. BD*( 1) C 25 - C 26 0.67 10.63 0.075 65. CR ( 1) C 24 /329. BD*( 1) C 25 - H 30 0.68 10.52 0.076 66. CR ( 1) C 25 /237. RY*( 2) C 24 1.50 10.76 0.113 66. CR ( 1) C 25 /240. RY*( 5) C 24 0.52 11.18 0.068 66. CR ( 1) C 25 /257. RY*( 2) C 26 1.47 10.75 0.112 66. CR ( 1) C 25 /260. RY*( 5) C 26 0.55 11.23 0.070 66. CR ( 1) C 25 /322. BD*( 1) C 23 - C 24 0.74 10.64 0.079 66. CR ( 1) C 25 /326. BD*( 1) C 24 - H 31 0.67 10.52 0.075 66. CR ( 1) C 25 /330. BD*( 1) C 26 - C 27 0.71 10.64 0.078 66. CR ( 1) C 25 /331. BD*( 1) C 26 - H 29 0.68 10.52 0.076 67. CR ( 1) C 26 /247. RY*( 2) C 25 1.58 10.74 0.116 67. CR ( 1) C 26 /267. RY*( 2) C 27 1.39 10.89 0.110 67. CR ( 1) C 26 /270. RY*( 5) C 27 0.56 11.11 0.070 67. CR ( 1) C 26 /320. BD*( 1) C 22 - C 27 0.90 10.60 0.088 67. CR ( 1) C 26 /325. BD*( 1) C 24 - C 25 0.66 10.63 0.075 67. CR ( 1) C 26 /329. BD*( 1) C 25 - H 30 0.68 10.52 0.076 67. CR ( 1) C 26 /332. BD*( 1) C 27 - H 28 0.67 10.51 0.075 68. CR ( 1) C 27 /216. RY*( 1) C 22 1.95 11.26 0.132 68. CR ( 1) C 27 /257. RY*( 2) C 26 1.81 10.75 0.125 68. CR ( 1) C 27 /317. BD*( 1) C 21 - C 22 0.76 10.55 0.080 68. CR ( 1) C 27 /319. BD*( 1) C 22 - C 23 0.75 10.61 0.080 68. CR ( 1) C 27 /327. BD*( 1) C 25 - C 26 0.76 10.63 0.081 68. CR ( 1) C 27 /331. BD*( 1) C 26 - H 29 0.65 10.52 0.074 287. BD*( 2) C 1 - C 6 / 72. RY*( 4) C 1 0.79 1.41 0.102 287. BD*( 2) C 1 - C 6 /123. RY*( 5) C 6 0.96 1.34 0.110 290. BD*( 2) C 2 - C 3 / 82. RY*( 4) C 2 0.79 1.41 0.102 290. BD*( 2) C 2 - C 3 / 93. RY*( 5) C 3 0.96 1.34 0.110 296. BD*( 2) C 4 - C 21 /104. RY*( 6) C 4 1.18 1.16 0.095 296. BD*( 2) C 4 - C 21 /209. RY*( 4) C 21 0.99 1.54 0.100 299. BD*( 2) C 5 - C 8 /114. RY*( 6) C 5 1.18 1.16 0.095 299. BD*( 2) C 5 - C 8 /133. RY*( 4) C 8 0.99 1.54 0.100 305. BD*( 2) C 9 - C 14 /145. RY*( 6) C 9 1.39 0.75 0.065 305. BD*( 2) C 9 - C 14 /152. RY*( 3) C 10 0.64 0.88 0.047 305. BD*( 2) C 9 - C 14 /183. RY*( 4) C 13 0.62 0.72 0.042 305. BD*( 2) C 9 - C 14 /192. RY*( 3) C 14 0.75 1.76 0.072 305. BD*( 2) C 9 - C 14 /193. RY*( 4) C 14 1.14 0.79 0.060 305. BD*( 2) C 9 - C 14 /299. BD*( 2) C 5 - C 8 114.05 0.02 0.066 307. BD*( 2) C 10 - C 11 /152. RY*( 3) C 10 0.53 0.88 0.049 307. BD*( 2) C 10 - C 11 /153. RY*( 4) C 10 0.86 1.66 0.085 307. BD*( 2) C 10 - C 11 /163. RY*( 4) C 11 2.18 0.69 0.088 307. BD*( 2) C 10 - C 11 /299. BD*( 2) C 5 - C 8 1.36 0.01 0.007 312. BD*( 2) C 12 - C 13 /172. RY*( 3) C 12 2.19 0.96 0.099 312. BD*( 2) C 12 - C 13 /182. RY*( 3) C 13 0.51 1.87 0.066 312. BD*( 2) C 12 - C 13 /183. RY*( 4) C 13 1.68 0.72 0.075 312. BD*( 2) C 12 - C 13 /193. RY*( 4) C 14 0.56 0.78 0.045 321. BD*( 2) C 22 - C 27 /221. RY*( 6) C 22 1.39 0.75 0.065 321. BD*( 2) C 22 - C 27 /228. RY*( 3) C 23 0.64 0.88 0.047 321. BD*( 2) C 22 - C 27 /259. RY*( 4) C 26 0.62 0.72 0.042 321. BD*( 2) C 22 - C 27 /268. RY*( 3) C 27 0.75 1.76 0.072 321. BD*( 2) C 22 - C 27 /269. RY*( 4) C 27 1.14 0.79 0.060 321. BD*( 2) C 22 - C 27 /296. BD*( 2) C 4 - C 21 114.05 0.02 0.066 323. BD*( 2) C 23 - C 24 /228. RY*( 3) C 23 0.53 0.88 0.049 323. BD*( 2) C 23 - C 24 /229. RY*( 4) C 23 0.86 1.66 0.085 323. BD*( 2) C 23 - C 24 /239. RY*( 4) C 24 2.18 0.69 0.088 323. BD*( 2) C 23 - C 24 /296. BD*( 2) C 4 - C 21 1.36 0.01 0.007 328. BD*( 2) C 25 - C 26 /248. RY*( 3) C 25 2.19 0.96 0.099 328. BD*( 2) C 25 - C 26 /258. RY*( 3) C 26 0.51 1.87 0.066 328. BD*( 2) C 25 - C 26 /259. RY*( 4) C 26 1.68 0.72 0.075 328. BD*( 2) C 25 - C 26 /269. RY*( 4) C 27 0.56 0.78 0.045 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C20H16) 1. BD ( 1) C 1 - C 2 1.97959 -0.65893 293(v),300(v),286(g),289(g) 90(v),120(v),89(v),119(v) 288(g),291(g) 2. BD ( 1) C 1 - C 6 1.98207 -0.71214 297(g),285(g),110(v),298(v) 291(v),300(g),288(g),80(v) 79(v) 3. BD ( 2) C 1 - C 6 1.82262 -0.25435 299(v),290(v),81(v),111(v) 4. BD ( 1) C 1 - H 36 1.98223 -0.51631 297(v),289(v),286(g),119(v) 79(v) 5. BD ( 1) C 2 - C 3 1.98207 -0.71214 292(g),285(g),100(v),295(v) 288(v),293(g),291(g),70(v) 69(v) 6. BD ( 2) C 2 - C 3 1.82262 -0.25435 296(v),287(v),71(v),101(v) 7. BD ( 1) C 2 - H 35 1.98223 -0.51631 292(v),286(v),289(g),89(v) 69(v) 8. BD ( 1) C 3 - C 4 1.97479 -0.64991 295(g),289(g),291(v),298(v) 318(v),80(v),294(g),109(v) 293(g),206(v),207(v),79(v) 9. BD ( 1) C 3 - H 34 1.97697 -0.51674 285(v),294(v),324(r),79(v) 289(g),99(v),292(g) 10. BD ( 1) C 4 - C 5 1.96767 -0.61606 301(v),317(v),295(g),298(g) 293(v),300(v),130(v),206(v) 292(g),297(g),90(v),120(v) 89(v),119(v) 11. BD ( 1) C 4 - C 21 1.97952 -0.70826 317(g),292(g),294(g),217(v) 109(v),289(v),318(g),297(v) 89(v),320(v) 12. BD ( 2) C 4 - C 21 1.76311 -0.24820 290(v),321(v),299(v),91(v) 218(v) 13. BD ( 1) C 5 - C 6 1.97479 -0.64991 298(g),286(g),288(v),295(v) 302(v),70(v),294(g),99(v) 300(g),130(v),131(v),69(v) 14. BD ( 1) C 5 - C 8 1.97952 -0.70826 301(g),297(g),294(g),141(v) 99(v),286(v),302(g),292(v) 119(v),304(v) 15. BD ( 2) C 5 - C 8 1.76311 -0.24820 287(v),305(v),296(v),121(v) 142(v) 16. BD ( 1) C 6 - H 7 1.97697 -0.51674 285(v),294(v),308(r),69(v) 286(g),109(v),297(g) 17. BD ( 1) C 8 - C 9 1.97668 -0.65312 298(g),303(g),294(v),314(v) 304(g),306(v),110(v),190(v) 109(v),150(v),302(g) 18. BD ( 1) C 8 - H 20 1.97167 -0.49932 297(v),303(v),110(v),318(r) 298(g),140(v),281(r) 19. BD ( 1) C 9 - C 10 1.97528 -0.67832 304(g),301(g),306(g),316(v) 310(v),161(v),308(g),130(v) 160(v),302(v),190(v) 20. BD ( 1) C 9 - C 14 1.97442 -0.66795 298(v),303(g),308(v),314(g) 301(g),315(v),181(v),130(v) 316(g),180(v),151(v) 21. BD ( 2) C 9 - C 14 1.59995 -0.23386 312(v),299(v),307(v),183(v) 152(v),132(v) 22. BD ( 1) C 10 - C 11 1.98005 -0.68727 301(v),303(g),309(g),140(v) 313(v),171(v),308(g),310(g) 170(v) 23. BD ( 2) C 10 - C 11 1.68713 -0.24325 312(v),305(v),145(v),173(v) 24. BD ( 1) C 10 - H 19 1.97841 -0.51879 309(v),304(v),300(r),160(v) 303(g),140(v),306(g),141(v) 129(r) 25. BD ( 1) C 11 - C 12 1.98093 -0.68522 306(g),315(v),311(g),308(v) 181(v),151(v),310(g),313(g) 150(v),180(v) 26. BD ( 1) C 11 - H 18 1.98228 -0.51527 303(v),311(v),150(v),170(v) 306(g),309(g) 27. BD ( 1) C 12 - C 13 1.98056 -0.68447 314(g),310(v),309(g),316(v) 191(v),161(v),315(g),313(g) 160(v),190(v) 28. BD ( 2) C 12 - C 13 1.64827 -0.24062 305(v),307(v),193(v),163(v) 29. BD ( 1) C 12 - H 17 1.98340 -0.51824 306(v),314(v),160(v),180(v) 309(g),311(g) 30. BD ( 1) C 13 - C 14 1.98106 -0.69121 304(g),311(g),301(v),141(v) 313(v),171(v),316(g),315(g) 170(v) 31. BD ( 1) C 13 - H 16 1.98229 -0.51619 304(v),309(v),170(v),190(v) 314(g),311(g) 32. BD ( 1) C 14 - H 15 1.98198 -0.51441 311(v),303(v),180(v),140(v) 314(g),304(g),302(r),141(v) 33. BD ( 1) C 21 - C 22 1.97668 -0.65312 295(g),319(g),294(v),330(v) 320(g),322(v),100(v),266(v) 99(v),226(v),318(g) 34. BD ( 1) C 21 - H 33 1.97167 -0.49932 292(v),319(v),100(v),302(r) 295(g),216(v),205(r) 35. BD ( 1) C 22 - C 23 1.97528 -0.67832 320(g),317(g),322(g),332(v) 326(v),237(v),324(g),206(v) 236(v),318(v),266(v) 36. BD ( 1) C 22 - C 27 1.97442 -0.66795 295(v),319(g),324(v),330(g) 317(g),331(v),257(v),206(v) 332(g),256(v),227(v) 37. BD ( 2) C 22 - C 27 1.59995 -0.23386 328(v),296(v),323(v),259(v) 228(v),208(v) 38. BD ( 1) C 23 - C 24 1.98005 -0.68727 317(v),319(g),325(g),216(v) 329(v),247(v),324(g),326(g) 246(v) 39. BD ( 2) C 23 - C 24 1.68713 -0.24325 328(v),321(v),221(v),249(v) 40. BD ( 1) C 23 - H 32 1.97841 -0.51879 325(v),320(v),293(r),236(v) 319(g),216(v),322(g),217(v) 282(r) 41. BD ( 1) C 24 - C 25 1.98093 -0.68522 322(g),331(v),327(g),324(v) 257(v),227(v),326(g),329(g) 226(v),256(v) 42. BD ( 1) C 24 - H 31 1.98228 -0.51527 319(v),327(v),226(v),246(v) 322(g),325(g) 43. BD ( 1) C 25 - C 26 1.98056 -0.68447 330(g),326(v),325(g),332(v) 267(v),237(v),331(g),329(g) 236(v),266(v) 44. BD ( 2) C 25 - C 26 1.64827 -0.24062 321(v),323(v),269(v),239(v) 45. BD ( 1) C 25 - H 30 1.98340 -0.51824 322(v),330(v),236(v),256(v) 325(g),327(g) 46. BD ( 1) C 26 - C 27 1.98106 -0.69121 320(g),327(g),317(v),217(v) 329(v),247(v),332(g),331(g) 246(v) 47. BD ( 1) C 26 - H 29 1.98229 -0.51619 320(v),325(v),246(v),266(v) 330(g),327(g) 48. BD ( 1) C 27 - H 28 1.98198 -0.51441 327(v),319(v),256(v),216(v) 330(g),320(g),318(r),217(v) 49. CR ( 1) C 1 1.99907 -10.04228 120(v),80(v),297(v),286(g) 122(v),300(v),289(v),291(v) 50. CR ( 1) C 2 1.99907 -10.04228 90(v),70(v),292(v),289(g) 92(v),293(v),286(v),288(v) 51. CR ( 1) C 3 1.99906 -10.03771 80(v),99(v),285(v),295(v) 291(v),100(v),289(g),294(v) 282(v) 52. CR ( 1) C 4 1.99900 -10.05595 317(v),207(v),110(v),90(v) 298(v),289(v),295(g),210(v) 53. CR ( 1) C 5 1.99900 -10.05595 301(v),131(v),100(v),120(v) 295(v),286(v),298(g),134(v) 54. CR ( 1) C 6 1.99906 -10.03771 70(v),109(v),285(v),298(v) 288(v),110(v),286(g),294(v) 129(v) 55. CR ( 1) C 8 1.99909 -10.04425 109(v),303(v),297(v),294(v) 141(v),112(v),140(v),298(g) 56. CR ( 1) C 9 1.99902 -10.05333 191(v),298(v),151(v),131(v) 314(v),308(v),306(v),316(v) 57. CR ( 1) C 10 1.99906 -10.04180 141(v),161(v),301(v),309(v) 304(v),310(v) 58. CR ( 1) C 11 1.99911 -10.04365 151(v),171(v),303(v),313(v) 311(v),308(v) 59. CR ( 1) C 12 1.99909 -10.04412 161(v),181(v),306(v),314(v) 315(v),310(v),184(v),164(v) 60. CR ( 1) C 13 1.99909 -10.04206 171(v),191(v),304(v),313(v) 316(v),309(v),194(v) 61. CR ( 1) C 14 1.99909 -10.04258 140(v),181(v),301(v),311(v) 303(v),315(v) 62. CR ( 1) C 21 1.99909 -10.04425 99(v),319(v),292(v),294(v) 217(v),102(v),216(v),295(g) 63. CR ( 1) C 22 1.99902 -10.05333 267(v),295(v),227(v),207(v) 330(v),324(v),322(v),332(v) 64. CR ( 1) C 23 1.99906 -10.04180 217(v),237(v),317(v),325(v) 320(v),326(v) 65. CR ( 1) C 24 1.99911 -10.04365 227(v),247(v),319(v),329(v) 327(v),324(v) 66. CR ( 1) C 25 1.99909 -10.04412 237(v),257(v),322(v),330(v) 331(v),326(v),260(v),240(v) 67. CR ( 1) C 26 1.99909 -10.04206 247(v),267(v),320(v),329(v) 332(v),325(v),270(v) 68. CR ( 1) C 27 1.99909 -10.04258 216(v),257(v),317(v),327(v) 319(v),331(v) 69. RY*( 1) C 1 0.00488 1.27782 70. RY*( 2) C 1 0.00287 0.71867 71. RY*( 3) C 1 0.00096 1.15986 72. RY*( 4) C 1 0.00029 1.46143 73. RY*( 5) C 1 0.00024 1.26460 74. RY*( 6) C 1 0.00011 2.35550 75. RY*( 7) C 1 0.00004 3.22794 76. RY*( 8) C 1 0.00001 2.27336 77. RY*( 9) C 1 0.00001 3.01075 78. RY*( 10) C 1 0.00000 1.75477 79. RY*( 1) C 2 0.00488 1.27782 80. RY*( 2) C 2 0.00287 0.71867 81. RY*( 3) C 2 0.00096 1.15986 82. RY*( 4) C 2 0.00029 1.46143 83. RY*( 5) C 2 0.00024 1.26460 84. RY*( 6) C 2 0.00011 2.35550 85. RY*( 7) C 2 0.00004 3.22794 86. RY*( 8) C 2 0.00001 2.27336 87. RY*( 9) C 2 0.00001 3.01075 88. RY*( 10) C 2 0.00000 1.75477 89. RY*( 1) C 3 0.00446 1.32840 90. RY*( 2) C 3 0.00267 0.87238 91. RY*( 3) C 3 0.00089 1.26664 92. RY*( 4) C 3 0.00037 1.20204 93. RY*( 5) C 3 0.00029 1.39049 94. RY*( 6) C 3 0.00008 2.50623 95. RY*( 7) C 3 0.00004 3.51244 96. RY*( 8) C 3 0.00002 2.44134 97. RY*( 9) C 3 0.00001 2.62900 98. RY*( 10) C 3 0.00001 1.73317 99. RY*( 1) C 4 0.00568 1.34169 100. RY*( 2) C 4 0.00492 1.31328 101. RY*( 3) C 4 0.00095 1.45809 102. RY*( 4) C 4 0.00050 1.24194 103. RY*( 5) C 4 0.00043 1.86160 104. RY*( 6) C 4 0.00022 1.21335 105. RY*( 7) C 4 0.00010 2.61997 106. RY*( 8) C 4 0.00010 2.58865 107. RY*( 9) C 4 0.00004 3.29694 108. RY*( 10) C 4 0.00002 2.73067 109. RY*( 1) C 5 0.00568 1.34169 110. RY*( 2) C 5 0.00492 1.31328 111. RY*( 3) C 5 0.00095 1.45809 112. RY*( 4) C 5 0.00050 1.24194 113. RY*( 5) C 5 0.00043 1.86160 114. RY*( 6) C 5 0.00022 1.21335 115. RY*( 7) C 5 0.00010 2.61997 116. RY*( 8) C 5 0.00010 2.58865 117. RY*( 9) C 5 0.00004 3.29694 118. RY*( 10) C 5 0.00002 2.73067 119. RY*( 1) C 6 0.00446 1.32840 120. RY*( 2) C 6 0.00267 0.87238 121. RY*( 3) C 6 0.00089 1.26664 122. RY*( 4) C 6 0.00037 1.20204 123. RY*( 5) C 6 0.00029 1.39049 124. RY*( 6) C 6 0.00008 2.50623 125. RY*( 7) C 6 0.00004 3.51244 126. RY*( 8) C 6 0.00002 2.44134 127. RY*( 9) C 6 0.00001 2.62900 128. RY*( 10) C 6 0.00001 1.73317 129. RY*( 1) H 7 0.00122 0.77456 130. RY*( 1) C 8 0.00575 1.25383 131. RY*( 2) C 8 0.00218 1.09906 132. RY*( 3) C 8 0.00085 1.03198 133. RY*( 4) C 8 0.00055 1.59193 134. RY*( 5) C 8 0.00034 1.29109 135. RY*( 6) C 8 0.00009 2.29546 136. RY*( 7) C 8 0.00005 3.73935 137. RY*( 8) C 8 0.00002 2.50486 138. RY*( 9) C 8 0.00002 2.49981 139. RY*( 10) C 8 0.00002 1.75983 140. RY*( 1) C 9 0.00596 1.21953 141. RY*( 2) C 9 0.00486 1.31758 142. RY*( 3) C 9 0.00069 1.83312 143. RY*( 4) C 9 0.00061 1.90978 144. RY*( 5) C 9 0.00040 1.17100 145. RY*( 6) C 9 0.00030 0.78889 146. RY*( 7) C 9 0.00020 2.55173 147. RY*( 8) C 9 0.00007 2.57184 148. RY*( 9) C 9 0.00005 3.40856 149. RY*( 10) C 9 0.00001 2.73064 150. RY*( 1) C 10 0.00449 1.31961 151. RY*( 2) C 10 0.00229 0.87248 152. RY*( 3) C 10 0.00063 0.92120 153. RY*( 4) C 10 0.00056 1.69722 154. RY*( 5) C 10 0.00025 1.16286 155. RY*( 6) C 10 0.00010 2.48504 156. RY*( 7) C 10 0.00004 3.52899 157. RY*( 8) C 10 0.00002 1.76466 158. RY*( 9) C 10 0.00002 2.47753 159. RY*( 10) C 10 0.00002 2.58069 160. RY*( 1) C 11 0.00500 1.26918 161. RY*( 2) C 11 0.00287 0.71980 162. RY*( 3) C 11 0.00067 1.95030 163. RY*( 4) C 11 0.00036 0.73563 164. RY*( 5) C 11 0.00027 1.14023 165. RY*( 6) C 11 0.00011 2.37344 166. RY*( 7) C 11 0.00005 3.43110 167. RY*( 8) C 11 0.00001 2.41677 168. RY*( 9) C 11 0.00001 2.76256 169. RY*( 10) C 11 0.00000 1.68721 170. RY*( 1) C 12 0.00469 1.28155 171. RY*( 2) C 12 0.00268 0.70177 172. RY*( 3) C 12 0.00069 1.00098 173. RY*( 4) C 12 0.00057 1.63939 174. RY*( 5) C 12 0.00020 1.16628 175. RY*( 6) C 12 0.00010 2.37141 176. RY*( 7) C 12 0.00005 3.34376 177. RY*( 8) C 12 0.00001 2.15911 178. RY*( 9) C 12 0.00000 1.73011 179. RY*( 10) C 12 0.00001 3.03248 180. RY*( 1) C 13 0.00486 1.27293 181. RY*( 2) C 13 0.00296 0.71040 182. RY*( 3) C 13 0.00067 1.90538 183. RY*( 4) C 13 0.00039 0.75801 184. RY*( 5) C 13 0.00027 1.18248 185. RY*( 6) C 13 0.00010 2.38515 186. RY*( 7) C 13 0.00004 3.44718 187. RY*( 8) C 13 0.00000 1.71118 188. RY*( 9) C 13 0.00001 3.00269 189. RY*( 10) C 13 0.00001 2.10456 190. RY*( 1) C 14 0.00491 1.29663 191. RY*( 2) C 14 0.00248 0.84435 192. RY*( 3) C 14 0.00069 1.79915 193. RY*( 4) C 14 0.00049 0.82271 194. RY*( 5) C 14 0.00033 1.06628 195. RY*( 6) C 14 0.00010 2.41907 196. RY*( 7) C 14 0.00004 3.29444 197. RY*( 8) C 14 0.00002 2.63849 198. RY*( 9) C 14 0.00002 1.75274 199. RY*( 10) C 14 0.00001 2.76798 200. RY*( 1) H 15 0.00108 0.60592 201. RY*( 1) H 16 0.00087 0.56424 202. RY*( 1) H 17 0.00082 0.56280 203. RY*( 1) H 18 0.00085 0.56468 204. RY*( 1) H 19 0.00098 0.72000 205. RY*( 1) H 20 0.00160 0.82740 206. RY*( 1) C 21 0.00575 1.25383 207. RY*( 2) C 21 0.00218 1.09906 208. RY*( 3) C 21 0.00085 1.03198 209. RY*( 4) C 21 0.00055 1.59193 210. RY*( 5) C 21 0.00034 1.29109 211. RY*( 6) C 21 0.00009 2.29546 212. RY*( 7) C 21 0.00005 3.73935 213. RY*( 8) C 21 0.00002 2.50486 214. RY*( 9) C 21 0.00002 2.49981 215. RY*( 10) C 21 0.00002 1.75983 216. RY*( 1) C 22 0.00596 1.21953 217. RY*( 2) C 22 0.00486 1.31758 218. RY*( 3) C 22 0.00069 1.83312 219. RY*( 4) C 22 0.00061 1.90978 220. RY*( 5) C 22 0.00040 1.17100 221. RY*( 6) C 22 0.00030 0.78889 222. RY*( 7) C 22 0.00020 2.55173 223. RY*( 8) C 22 0.00007 2.57184 224. RY*( 9) C 22 0.00005 3.40856 225. RY*( 10) C 22 0.00001 2.73064 226. RY*( 1) C 23 0.00449 1.31961 227. RY*( 2) C 23 0.00229 0.87248 228. RY*( 3) C 23 0.00063 0.92120 229. RY*( 4) C 23 0.00056 1.69722 230. RY*( 5) C 23 0.00025 1.16286 231. RY*( 6) C 23 0.00010 2.48504 232. RY*( 7) C 23 0.00004 3.52899 233. RY*( 8) C 23 0.00002 1.76466 234. RY*( 9) C 23 0.00002 2.47753 235. RY*( 10) C 23 0.00002 2.58069 236. RY*( 1) C 24 0.00500 1.26918 237. RY*( 2) C 24 0.00287 0.71980 238. RY*( 3) C 24 0.00067 1.95030 239. RY*( 4) C 24 0.00036 0.73563 240. RY*( 5) C 24 0.00027 1.14023 241. RY*( 6) C 24 0.00011 2.37344 242. RY*( 7) C 24 0.00005 3.43110 243. RY*( 8) C 24 0.00001 2.41677 244. RY*( 9) C 24 0.00001 2.76256 245. RY*( 10) C 24 0.00000 1.68721 246. RY*( 1) C 25 0.00469 1.28155 247. RY*( 2) C 25 0.00268 0.70177 248. RY*( 3) C 25 0.00069 1.00098 249. RY*( 4) C 25 0.00057 1.63939 250. RY*( 5) C 25 0.00020 1.16628 251. RY*( 6) C 25 0.00010 2.37141 252. RY*( 7) C 25 0.00005 3.34376 253. RY*( 8) C 25 0.00001 2.15911 254. RY*( 9) C 25 0.00000 1.73011 255. RY*( 10) C 25 0.00001 3.03248 256. RY*( 1) C 26 0.00486 1.27293 257. RY*( 2) C 26 0.00296 0.71040 258. RY*( 3) C 26 0.00067 1.90538 259. RY*( 4) C 26 0.00039 0.75801 260. RY*( 5) C 26 0.00027 1.18248 261. RY*( 6) C 26 0.00010 2.38515 262. RY*( 7) C 26 0.00004 3.44718 263. RY*( 8) C 26 0.00000 1.71118 264. RY*( 9) C 26 0.00001 3.00269 265. RY*( 10) C 26 0.00001 2.10456 266. RY*( 1) C 27 0.00491 1.29663 267. RY*( 2) C 27 0.00248 0.84435 268. RY*( 3) C 27 0.00069 1.79915 269. RY*( 4) C 27 0.00049 0.82271 270. RY*( 5) C 27 0.00033 1.06628 271. RY*( 6) C 27 0.00010 2.41907 272. RY*( 7) C 27 0.00004 3.29444 273. RY*( 8) C 27 0.00002 2.63849 274. RY*( 9) C 27 0.00002 1.75274 275. RY*( 10) C 27 0.00001 2.76798 276. RY*( 1) H 28 0.00108 0.60592 277. RY*( 1) H 29 0.00087 0.56424 278. RY*( 1) H 30 0.00082 0.56280 279. RY*( 1) H 31 0.00085 0.56468 280. RY*( 1) H 32 0.00098 0.72000 281. RY*( 1) H 33 0.00160 0.82740 282. RY*( 1) H 34 0.00122 0.77456 283. RY*( 1) H 35 0.00086 0.56159 284. RY*( 1) H 36 0.00086 0.56159 285. BD*( 1) C 1 - C 2 0.01845 0.53100 286. BD*( 1) C 1 - C 6 0.01316 0.64904 287. BD*( 2) C 1 - C 6 0.16898 0.05416 290(v),299(v),296(r),123(g) 72(g) 288. BD*( 1) C 1 - H 36 0.01226 0.47662 289. BD*( 1) C 2 - C 3 0.01316 0.64904 290. BD*( 2) C 2 - C 3 0.16898 0.05416 287(v),296(v),299(r),93(g) 82(g) 291. BD*( 1) C 2 - H 35 0.01226 0.47662 292. BD*( 1) C 3 - C 4 0.02452 0.51748 293. BD*( 1) C 3 - H 34 0.01601 0.51060 294. BD*( 1) C 4 - C 5 0.03068 0.45539 295. BD*( 1) C 4 - C 21 0.01774 0.63303 296. BD*( 2) C 4 - C 21 0.24223 0.05205 299(v),290(v),321(v),287(r) 104(g),209(g),323(r) 297. BD*( 1) C 5 - C 6 0.02452 0.51748 298. BD*( 1) C 5 - C 8 0.01774 0.63303 299. BD*( 2) C 5 - C 8 0.24223 0.05205 296(v),287(v),305(v),290(r) 114(g),133(g),307(r) 300. BD*( 1) C 6 - H 7 0.01601 0.51060 301. BD*( 1) C 8 - C 9 0.02192 0.51118 302. BD*( 1) C 8 - H 20 0.01569 0.48092 303. BD*( 1) C 9 - C 10 0.02574 0.56655 304. BD*( 1) C 9 - C 14 0.02009 0.55452 305. BD*( 2) C 9 - C 14 0.39911 0.03647 321(r),312(v),307(v),299(v) 145(g),193(g),192(g),152(v) 183(v) 306. BD*( 1) C 10 - C 11 0.01444 0.59467 307. BD*( 2) C 10 - C 11 0.31056 0.04115 323(r),312(v),305(v),163(g) 153(g),299(r),152(g) 308. BD*( 1) C 10 - H 19 0.01484 0.49921 309. BD*( 1) C 11 - C 12 0.01589 0.58417 310. BD*( 1) C 11 - H 18 0.01197 0.47681 311. BD*( 1) C 12 - C 13 0.01594 0.58441 312. BD*( 2) C 12 - C 13 0.34522 0.03953 328(r),307(v),305(v),172(g) 183(g),193(v),182(g) 313. BD*( 1) C 12 - H 17 0.01218 0.47801 314. BD*( 1) C 13 - C 14 0.01419 0.59826 315. BD*( 1) C 13 - H 16 0.01233 0.47675 316. BD*( 1) C 14 - H 15 0.01277 0.47216 317. BD*( 1) C 21 - C 22 0.02192 0.51118 318. BD*( 1) C 21 - H 33 0.01569 0.48092 319. BD*( 1) C 22 - C 23 0.02574 0.56655 320. BD*( 1) C 22 - C 27 0.02009 0.55452 321. BD*( 2) C 22 - C 27 0.39911 0.03647 305(r),328(v),323(v),296(v) 221(g),269(g),268(g),228(v) 259(v) 322. BD*( 1) C 23 - C 24 0.01444 0.59467 323. BD*( 2) C 23 - C 24 0.31056 0.04115 307(r),328(v),321(v),239(g) 229(g),296(r),228(g) 324. BD*( 1) C 23 - H 32 0.01484 0.49921 325. BD*( 1) C 24 - C 25 0.01589 0.58417 326. BD*( 1) C 24 - H 31 0.01197 0.47681 327. BD*( 1) C 25 - C 26 0.01594 0.58441 328. BD*( 2) C 25 - C 26 0.34522 0.03953 312(r),323(v),321(v),248(g) 259(g),269(v),258(g) 329. BD*( 1) C 25 - H 30 0.01218 0.47801 330. BD*( 1) C 26 - C 27 0.01419 0.59826 331. BD*( 1) C 26 - H 29 0.01233 0.47675 332. BD*( 1) C 27 - H 28 0.01277 0.47216 ------------------------------- Total Lewis 132.22000 ( 97.2206%) Valence non-Lewis 3.56469 ( 2.6211%) Rydberg non-Lewis 0.21531 ( 0.1583%) ------------------------------- 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,1,1.435666\C,2,1.355759167,1,120.2281738\C,3,1.45283 4627,2,123.4269542,1,0.,0\C,4,1.511308,3,116.344872,2,0.,0\C,1,1.35575 9167,2,120.2281738,3,0.,0\H,6,1.078171584,1,118.0915451,2,180.,0\C,5,1 .378816583,6,122.0897835,1,180.,0\C,8,1.461979155,5,136.0196738,6,0.,0 \C,9,1.415559159,8,128.9302205,5,0.,0\C,10,1.392191976,9,121.4374625,8 ,180.,0\C,11,1.396043925,10,121.0903334,9,0.,0\C,12,1.395959546,11,118 .859696,10,0.,0\C,9,1.418745262,10,116.0277802,11,0.,0\H,14,1.08739959 9,9,118.5039371,10,180.,0\H,13,1.086846278,14,119.6243877,9,180.,0\H,1 2,1.086373211,13,120.6282869,14,180.,0\H,11,1.08701315,12,119.9254566, 13,180.,0\H,10,1.080252246,9,121.3241612,14,180.,0\H,8,1.084371286,5,1 14.875937,6,180.,0\C,4,1.378816583,3,122.0897835,2,180.,0\C,21,1.46197 9155,4,136.0196738,3,0.,0\C,22,1.415559159,21,128.9302205,4,0.,0\C,23, 1.392191976,22,121.4374625,21,180.,0\C,24,1.396043925,23,121.0903334,2 2,0.,0\C,25,1.395959546,24,118.859696,23,0.,0\C,22,1.418745262,23,116. 0277802,24,0.,0\H,27,1.087399599,22,118.5039371,23,180.,0\H,26,1.08684 6278,27,119.6243877,22,180.,0\H,25,1.086373211,26,120.6282869,27,180., 0\H,24,1.08701315,23,118.98421,22,180.,0\H,23,1.080252246,22,121.32416 12,27,180.,0\H,21,1.084371286,4,114.875937,3,180.,0\H,3,1.078171584,2, 118.0915451,1,180.,0\H,2,1.086637046,1,119.6727641,6,180.,0\H,1,1.0866 37046,2,119.6727641,3,180.,0\\Version=ES64L-G16RevB.01\State=1-A1\HF=- 771.7112365\RMSD=8.793e-09\Dipole=0.0339182,0.,0.\Quadrupole=5.4283765 ,-12.1739989,6.7456224,0.,0.,0.\PG=C02V [SGV(C20H16)]\\@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 2 minutes 43.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 43.1 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:47:39 2019.