Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/473911/Gau-13441.inp" -scrdir="/scratch/webmo-13362/473911/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13442. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Apr-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------- C19H15(+1) trityl D3 -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 18 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 H 28 B30 27 A29 26 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 24 A32 29 D31 0 Variables: B1 1.44952 B2 1.42034 B3 1.38753 B4 1.40015 B5 1.40015 B6 1.38753 B7 1.08445 B8 1.08536 B9 1.08606 B10 1.08536 B11 1.08445 B12 1.44952 B13 1.42034 B14 1.38753 B15 1.40015 B16 1.40015 B17 1.38753 B18 1.08445 B19 1.08536 B20 1.08606 B21 1.08536 B22 1.08445 B23 1.44952 B24 1.42034 B25 1.38753 B26 1.40015 B27 1.40015 B28 1.38753 B29 1.08445 B30 1.08536 B31 1.08606 B32 1.08536 B33 1.08445 A1 120.74381 A2 120.50536 A3 120.01789 A4 120.41663 A5 120.01789 A6 119.90986 A7 120.09748 A8 119.79168 A9 119.8834 A10 119.49343 A11 120. A12 120.74383 A13 120.50539 A14 120.01784 A15 120.41668 A16 120.01788 A17 119.9099 A18 120.09748 A19 119.79165 A20 119.88337 A21 119.49342 A22 120. A23 120.74384 A24 120.50539 A25 120.01788 A26 120.41668 A27 120.01784 A28 119.90985 A29 120.09755 A30 119.79167 A31 119.88341 A32 119.49337 D1 179.26112 D2 1.4716 D3 -0.73863 D4 -0.73863 D5 177.97916 D6 178.85736 D7 179.26137 D8 -178.12526 D9 -177.26091 D10 -146.51601 D11 33.48398 D12 179.26113 D13 1.47157 D14 -0.7386 D15 -0.73864 D16 177.97912 D17 178.85735 D18 179.26138 D19 -178.12525 D20 -177.26088 D21 33.48399 D22 -146.51603 D23 179.26112 D24 1.4716 D25 -0.73864 D26 -0.7386 D27 177.97911 D28 178.85734 D29 179.26137 D30 -178.12526 D31 -177.26088 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 1.449523 3 6 0 1.220729 0.000000 2.175602 4 6 0 1.215005 0.015416 3.563032 5 6 0 -0.000000 0.000000 4.258694 6 6 0 -1.215005 -0.015416 3.563032 7 6 0 -1.220729 0.000000 2.175602 8 1 0 -2.161575 -0.045108 1.638198 9 1 0 -2.153497 -0.046051 4.107367 10 1 0 -0.000000 -0.000000 5.344757 11 1 0 2.153497 0.046051 4.107367 12 1 0 2.161575 0.045108 1.638198 13 6 0 -1.046990 0.692567 -0.724761 14 6 0 -1.624458 1.882045 -0.206068 15 6 0 -2.615711 2.549372 -0.911283 16 6 0 -3.076054 2.034759 -2.129347 17 6 0 -2.531445 0.855387 -2.651749 18 6 0 -1.518416 0.196915 -1.969534 19 1 0 -1.120518 -0.733750 -2.358852 20 1 0 -2.905000 0.451056 -3.587152 21 1 0 -3.860518 2.553670 -2.672379 22 1 0 -3.028501 3.473858 -0.520215 23 1 0 -1.246022 2.299178 0.720654 24 6 0 1.046990 -0.692567 -0.724761 25 6 0 1.518416 -0.196915 -1.969534 26 6 0 2.531445 -0.855387 -2.651749 27 6 0 3.076054 -2.034760 -2.129347 28 6 0 2.615711 -2.549372 -0.911283 29 6 0 1.624458 -1.882045 -0.206068 30 1 0 1.246022 -2.299178 0.720654 31 1 0 3.028501 -3.473858 -0.520215 32 1 0 3.860518 -2.553670 -2.672379 33 1 0 2.905000 -0.451056 -3.587152 34 1 0 1.120518 0.733750 -2.358852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449523 0.000000 3 C 2.494679 1.420342 0.000000 4 C 3.764528 2.437908 1.387527 0.000000 5 C 4.258694 2.809171 2.414426 1.400151 0.000000 6 C 3.764528 2.437908 2.803213 2.430206 1.400151 7 C 2.494679 1.420342 2.441458 2.803213 2.414426 8 H 2.712588 2.170263 3.425028 3.887151 3.397270 9 H 4.637902 3.421082 3.888346 3.412753 2.159298 10 H 5.344757 3.895234 3.396134 2.156622 1.086063 11 H 4.637902 3.421082 2.145668 1.085359 2.159298 12 H 2.712588 2.170263 1.084449 2.145195 3.397270 13 C 1.449522 2.510647 3.746238 4.894928 5.139130 14 C 2.494679 2.986962 4.160473 5.074739 5.110289 15 C 3.764529 4.349097 5.544946 6.412083 6.330079 16 C 4.258694 5.139131 6.413671 7.409056 7.376274 17 C 3.764528 4.894929 6.173639 7.305131 7.409057 18 C 2.494679 3.746240 4.972307 6.173639 6.413672 19 H 2.712588 4.037037 5.155686 6.409729 6.751730 20 H 4.637902 5.831858 7.101720 8.263738 8.378531 21 H 5.344758 6.197976 7.472832 8.431134 8.334543 22 H 4.637902 5.011923 6.114824 6.829427 6.639087 23 H 2.712588 2.714782 3.672595 4.399016 4.399604 24 C 1.449522 2.510647 2.986962 4.349096 5.139130 25 C 2.494679 3.746240 4.160474 5.544946 6.413672 26 C 3.764528 4.894929 5.074740 6.412083 7.409057 27 C 4.258694 5.139131 5.110290 6.330079 7.376274 28 C 3.764529 4.349097 4.239591 5.344119 6.330079 29 C 2.494679 2.986962 3.062261 4.239590 5.110289 30 H 2.712588 2.714782 2.720980 3.665709 4.399604 31 H 4.637902 5.011923 4.754278 5.668925 6.639087 32 H 5.344758 6.197976 6.082157 7.244259 8.334543 33 H 4.637902 5.831858 6.020760 7.361984 8.378531 34 H 2.712588 4.037037 4.594530 5.966041 6.751730 6 7 8 9 10 6 C 0.000000 7 C 1.387527 0.000000 8 H 2.145195 1.084449 0.000000 9 H 1.085359 2.145668 2.469182 0.000000 10 H 2.156622 3.396134 4.291040 2.484110 0.000000 11 H 3.412753 3.888346 4.972419 4.307978 2.484110 12 H 3.887151 3.425028 4.324091 4.972419 4.291040 13 C 4.349096 2.986962 2.714782 5.011923 6.197974 14 C 4.239590 3.062261 2.720980 4.754278 6.082156 15 C 5.344119 4.239591 3.665709 5.668925 7.244258 16 C 6.330079 5.110290 4.399604 6.639088 8.334542 17 C 6.412083 5.074740 4.399016 6.829428 8.431133 18 C 5.544946 4.160474 3.672596 6.114825 7.472832 19 H 5.966041 4.594530 4.187414 6.584221 7.819178 20 H 7.361984 6.020760 5.301240 7.747096 9.403269 21 H 7.244259 6.082157 5.312356 7.459050 9.257391 22 H 5.668925 4.754278 4.218226 5.879618 7.459048 23 H 3.665709 2.720980 2.678768 4.218226 5.312355 24 C 4.894928 3.746238 4.037037 5.831857 6.197974 25 C 6.173639 4.972307 5.155687 7.101720 7.472832 26 C 7.305131 6.173639 6.409730 8.263737 8.431133 27 C 7.409056 6.413671 6.751731 8.378530 8.334542 28 C 6.412083 5.544946 5.966042 7.361984 7.244258 29 C 5.074739 4.160473 4.594530 6.020759 6.082156 30 H 4.399016 3.672595 4.187414 5.301239 5.312355 31 H 6.829427 6.114824 6.584221 7.747095 7.459048 32 H 8.431134 7.472832 7.819179 9.403270 9.257391 33 H 8.263738 7.101720 7.289668 9.217269 9.403269 34 H 6.409729 5.155686 5.230216 7.289667 7.819178 11 12 13 14 15 11 H 0.000000 12 H 2.469182 0.000000 13 C 5.831857 4.037037 0.000000 14 C 6.020759 4.594530 1.420342 0.000000 15 C 7.361984 5.966042 2.437910 1.387528 0.000000 16 C 8.378530 6.751731 2.809172 2.414426 1.400151 17 C 8.263737 6.409730 2.437909 2.803214 2.430208 18 C 7.101720 5.155687 1.420343 2.441459 2.803214 19 H 7.289667 5.230216 2.170262 3.425028 3.887152 20 H 9.217269 7.289668 3.421084 3.888347 3.412755 21 H 9.403270 7.819179 3.895236 3.396135 2.156623 22 H 7.747095 6.584221 3.421083 2.145668 1.085359 23 H 5.301239 4.187414 2.170262 1.084448 2.145195 24 C 5.011923 2.714782 2.510646 3.746238 4.894929 25 C 6.114825 3.672596 2.986962 4.160474 5.074740 26 C 6.829428 4.399016 4.349096 5.544946 6.412084 27 C 6.639088 4.399604 5.139130 6.413671 7.409057 28 C 5.668925 3.665709 4.894929 6.173639 7.305133 29 C 4.754278 2.720980 3.746238 4.972307 6.173639 30 H 4.218226 2.678768 4.037037 5.155686 6.409730 31 H 5.879618 4.218226 5.831857 7.101719 8.263738 32 H 7.459050 5.312356 6.197975 7.472832 8.431135 33 H 7.747096 5.301240 5.011924 6.114825 6.829428 34 H 6.584221 4.187414 2.714781 3.672595 4.399016 16 17 18 19 20 16 C 0.000000 17 C 1.400151 0.000000 18 C 2.414426 1.387527 0.000000 19 H 3.397269 2.145195 1.084448 0.000000 20 H 2.159299 1.085360 2.145668 2.469183 0.000000 21 H 1.086064 2.156623 3.396134 4.291040 2.484111 22 H 2.159299 3.412754 3.888347 4.972419 4.307979 23 H 3.397269 3.887151 3.425028 4.324091 4.972419 24 C 5.139130 4.349096 2.986962 2.714781 5.011924 25 C 5.110290 4.239590 3.062261 2.720980 4.754278 26 C 6.330079 5.344119 4.239590 3.665708 5.668925 27 C 7.376274 6.330079 5.110290 4.399604 6.639088 28 C 7.409057 6.412084 5.074740 4.399016 6.829428 29 C 6.413671 5.544946 4.160474 3.672595 6.114825 30 H 6.751730 5.966041 4.594530 4.187414 6.584221 31 H 8.378530 7.361983 6.020760 5.301239 7.747096 32 H 8.334542 7.244259 6.082157 5.312356 7.459050 33 H 6.639088 5.668925 4.754278 4.218226 5.879618 34 H 4.399604 3.665708 2.720980 2.678768 4.218226 21 22 23 24 25 21 H 0.000000 22 H 2.484111 0.000000 23 H 4.291040 2.469182 0.000000 24 C 6.197975 5.831857 4.037037 0.000000 25 C 6.082157 6.020760 4.594530 1.420343 0.000000 26 C 7.244259 7.361983 5.966041 2.437909 1.387527 27 C 8.334542 8.378530 6.751730 2.809172 2.414426 28 C 8.431135 8.263738 6.409730 2.437910 2.803214 29 C 7.472832 7.101719 5.155686 1.420342 2.441459 30 H 7.819179 7.289667 5.230216 2.170262 3.425028 31 H 9.403270 9.217268 7.289667 3.421083 3.888347 32 H 9.257392 9.403270 7.819179 3.895236 3.396134 33 H 7.459050 7.747096 6.584221 3.421084 2.145668 34 H 5.312356 5.301239 4.187414 2.170262 1.084448 26 27 28 29 30 26 C 0.000000 27 C 1.400151 0.000000 28 C 2.430208 1.400151 0.000000 29 C 2.803214 2.414426 1.387528 0.000000 30 H 3.887151 3.397269 2.145195 1.084448 0.000000 31 H 3.412754 2.159299 1.085359 2.145668 2.469182 32 H 2.156623 1.086064 2.156623 3.396135 4.291040 33 H 1.085360 2.159299 3.412755 3.888347 4.972419 34 H 2.145195 3.397269 3.887152 3.425028 4.324091 31 32 33 34 31 H 0.000000 32 H 2.484111 0.000000 33 H 4.307979 2.484111 0.000000 34 H 4.972419 4.291040 2.469183 0.000000 Stoichiometry C19H15(1+) Framework group C3[C3(C),X(C18H15)] Deg. of freedom 32 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.000000 2 6 0 -1.449523 -0.000000 0.000000 3 6 0 -2.175602 -1.018137 0.673481 4 6 0 -3.563032 -1.004858 0.683181 5 6 0 -4.258694 -0.000000 0.000000 6 6 0 -3.563032 1.004858 -0.683181 7 6 0 -2.175602 1.018137 -0.673481 8 1 0 -1.638198 1.777954 -1.230171 9 1 0 -4.107367 1.770696 -1.226501 10 1 0 -5.344757 -0.000000 0.000000 11 1 0 -4.107367 -1.770696 1.226501 12 1 0 -1.638198 -1.777954 1.230171 13 6 0 0.724761 1.255324 0.000000 14 6 0 0.206068 2.393195 0.673481 15 6 0 0.911283 3.588105 0.683181 16 6 0 2.129347 3.688137 0.000000 17 6 0 2.651749 2.583247 -0.683181 18 6 0 1.969533 1.375058 -0.673481 19 1 0 2.358852 0.529744 -1.230171 20 1 0 3.587151 2.671736 -1.226501 21 1 0 2.672378 4.628695 0.000000 22 1 0 0.520216 4.442432 1.226501 23 1 0 -0.720654 2.307698 1.230171 24 6 0 0.724761 -1.255324 0.000000 25 6 0 1.969533 -1.375058 0.673481 26 6 0 2.651749 -2.583247 0.683181 27 6 0 2.129347 -3.688137 0.000000 28 6 0 0.911283 -3.588105 -0.683181 29 6 0 0.206068 -2.393195 -0.673481 30 1 0 -0.720654 -2.307698 -1.230171 31 1 0 0.520216 -4.442432 -1.226501 32 1 0 2.672378 -4.628695 0.000000 33 1 0 3.587151 -2.671736 1.226501 34 1 0 2.358852 -0.529744 1.230171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3975535 0.3975535 0.2129324 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 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 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+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 **** 16 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 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 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 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 6 1.00 0.000000000000 0.3047524880D+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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 34 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 315 symmetry adapted cartesian basis functions of A symmetry. There are 315 symmetry adapted basis functions of A symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1262.5406166375 Hartrees. NAtoms= 34 NActive= 34 NUniq= 12 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= 315 RedAO= T EigKep= 4.61D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 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 (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -732.825097561 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.39832 -10.35138 -10.35138 -10.35137 -10.33952 Alpha occ. eigenvalues -- -10.33952 -10.33952 -10.33950 -10.33950 -10.33950 Alpha occ. eigenvalues -- -10.33626 -10.33626 -10.33626 -10.32676 -10.32676 Alpha occ. eigenvalues -- -10.32676 -10.32675 -10.32675 -10.32675 -1.02668 Alpha occ. eigenvalues -- -0.99299 -0.99299 -0.94782 -0.89419 -0.89419 Alpha occ. eigenvalues -- -0.88404 -0.88077 -0.88077 -0.81730 -0.75779 Alpha occ. eigenvalues -- -0.75779 -0.73637 -0.73637 -0.73635 -0.69734 Alpha occ. eigenvalues -- -0.65978 -0.65978 -0.63735 -0.60886 -0.60886 Alpha occ. eigenvalues -- -0.59188 -0.58652 -0.58652 -0.57456 -0.56136 Alpha occ. eigenvalues -- -0.56028 -0.56028 -0.55430 -0.55430 -0.51081 Alpha occ. eigenvalues -- -0.50312 -0.50312 -0.50213 -0.48980 -0.48980 Alpha occ. eigenvalues -- -0.48282 -0.47430 -0.47430 -0.43410 -0.39731 Alpha occ. eigenvalues -- -0.39232 -0.39232 -0.38541 -0.38541 Alpha virt. eigenvalues -- -0.25813 -0.15314 -0.15314 -0.14939 -0.13014 Alpha virt. eigenvalues -- -0.13014 -0.08449 -0.02641 -0.02192 -0.02192 Alpha virt. eigenvalues -- 0.00909 0.00909 0.02001 0.02001 0.02301 Alpha virt. eigenvalues -- 0.03255 0.03770 0.03770 0.05016 0.06411 Alpha virt. eigenvalues -- 0.06411 0.07074 0.07300 0.07300 0.07337 Alpha virt. eigenvalues -- 0.12244 0.12294 0.12294 0.15271 0.15698 Alpha virt. eigenvalues -- 0.15698 0.17113 0.17113 0.17642 0.18847 Alpha virt. eigenvalues -- 0.18847 0.22028 0.22677 0.27319 0.27319 Alpha virt. eigenvalues -- 0.32558 0.32558 0.32959 0.38135 0.38135 Alpha virt. eigenvalues -- 0.38813 0.39914 0.40026 0.40026 0.40650 Alpha virt. eigenvalues -- 0.41779 0.41779 0.42016 0.43302 0.44637 Alpha virt. eigenvalues -- 0.44637 0.45026 0.45753 0.45753 0.46786 Alpha virt. eigenvalues -- 0.46977 0.46977 0.47371 0.47371 0.47638 Alpha virt. eigenvalues -- 0.48692 0.48770 0.48931 0.48931 0.49448 Alpha virt. eigenvalues -- 0.49448 0.50493 0.50493 0.51162 0.52747 Alpha virt. eigenvalues -- 0.52747 0.53786 0.56696 0.56696 0.64009 Alpha virt. eigenvalues -- 0.64283 0.64283 0.67510 0.67510 0.68734 Alpha virt. eigenvalues -- 0.68840 0.71161 0.71161 0.71308 0.71842 Alpha virt. eigenvalues -- 0.71842 0.72418 0.74012 0.74012 0.74644 Alpha virt. eigenvalues -- 0.75644 0.75644 0.78315 0.78698 0.78698 Alpha virt. eigenvalues -- 0.81567 0.81567 0.82128 0.83904 0.83904 Alpha virt. eigenvalues -- 0.86412 0.87357 0.88771 0.88771 0.89567 Alpha virt. eigenvalues -- 0.92720 0.92720 0.94762 0.95847 0.95847 Alpha virt. eigenvalues -- 0.99508 1.02072 1.02072 1.03012 1.03486 Alpha virt. eigenvalues -- 1.03486 1.05378 1.05378 1.06672 1.12838 Alpha virt. eigenvalues -- 1.12838 1.13097 1.16956 1.16956 1.20897 Alpha virt. eigenvalues -- 1.27219 1.27481 1.28401 1.28401 1.31065 Alpha virt. eigenvalues -- 1.31511 1.31511 1.33320 1.33320 1.33787 Alpha virt. eigenvalues -- 1.34836 1.34836 1.35504 1.36335 1.36335 Alpha virt. eigenvalues -- 1.36823 1.38651 1.38651 1.40600 1.47809 Alpha virt. eigenvalues -- 1.47809 1.55393 1.58862 1.63794 1.63794 Alpha virt. eigenvalues -- 1.65959 1.65959 1.68878 1.71797 1.73075 Alpha virt. eigenvalues -- 1.73075 1.77320 1.77320 1.77871 1.78153 Alpha virt. eigenvalues -- 1.78153 1.79854 1.82033 1.82033 1.84278 Alpha virt. eigenvalues -- 1.84280 1.84280 1.90679 1.91871 1.91871 Alpha virt. eigenvalues -- 1.97193 1.99039 1.99039 1.99882 1.99882 Alpha virt. eigenvalues -- 2.00462 2.00914 2.02251 2.02251 2.02502 Alpha virt. eigenvalues -- 2.03785 2.06902 2.06902 2.10486 2.10486 Alpha virt. eigenvalues -- 2.14904 2.14904 2.15825 2.16823 2.17820 Alpha virt. eigenvalues -- 2.17820 2.18235 2.25498 2.25498 2.28815 Alpha virt. eigenvalues -- 2.34405 2.34405 2.41651 2.41651 2.46313 Alpha virt. eigenvalues -- 2.46724 2.46724 2.48493 2.50011 2.50011 Alpha virt. eigenvalues -- 2.50476 2.53310 2.56115 2.58678 2.58678 Alpha virt. eigenvalues -- 2.59769 2.59769 2.60196 2.62086 2.62086 Alpha virt. eigenvalues -- 2.63875 2.67305 2.67305 2.74768 2.78940 Alpha virt. eigenvalues -- 2.78940 2.86341 3.04398 3.04398 3.24925 Alpha virt. eigenvalues -- 3.27775 3.27775 3.95124 3.95124 3.95537 Alpha virt. eigenvalues -- 3.99112 3.99159 3.99159 4.02777 4.02970 Alpha virt. eigenvalues -- 4.02970 4.08828 4.20012 4.20012 4.22198 Alpha virt. eigenvalues -- 4.22413 4.22413 4.32725 4.52936 4.52936 Alpha virt. eigenvalues -- 4.63818 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.39832 -10.35138 -10.35138 -10.35137 -10.33952 1 1 C 1S 0.99288 -0.00000 0.00000 -0.00720 0.00000 2 2S 0.04915 -0.00000 0.00000 -0.00069 -0.00000 3 2PX -0.00000 -0.00016 0.00039 0.00000 -0.00000 4 2PY 0.00000 0.00039 0.00016 -0.00000 -0.00000 5 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00015 6 3S -0.01358 0.00000 -0.00000 0.00746 0.00001 7 3PX 0.00000 0.00150 -0.00370 -0.00000 0.00000 8 3PY -0.00000 -0.00370 -0.00150 0.00000 0.00000 9 3PZ 0.00000 -0.00000 0.00000 0.00000 -0.00007 10 4XX -0.00888 0.00008 -0.00021 -0.00046 0.00000 11 4YY -0.00888 -0.00008 0.00021 -0.00046 0.00000 12 4ZZ -0.00926 -0.00000 0.00000 -0.00008 -0.00000 13 4XY 0.00000 0.00024 0.00010 -0.00000 0.00000 14 4XZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 15 4YZ -0.00000 -0.00002 0.00005 0.00000 -0.00000 16 2 C 1S 0.00392 -0.30399 0.75120 0.57303 -0.00005 17 2S 0.00007 -0.01532 0.03785 0.02891 -0.00000 18 2PX -0.00026 -0.00008 0.00019 0.00010 0.00000 19 2PY -0.00000 0.00004 0.00002 -0.00000 -0.00016 20 2PZ -0.00000 -0.00003 -0.00001 0.00000 0.00014 21 3S 0.00343 0.00598 -0.01478 -0.01374 0.00002 22 3PX 0.00043 0.00009 -0.00022 0.00095 -0.00001 23 3PY -0.00000 0.00159 0.00064 0.00000 0.00204 24 3PZ 0.00000 -0.00066 -0.00027 -0.00000 -0.00116 25 4XX -0.00053 0.00279 -0.00688 -0.00515 -0.00000 26 4YY -0.00018 0.00278 -0.00687 -0.00521 -0.00000 27 4ZZ -0.00008 0.00280 -0.00693 -0.00532 -0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00008 29 4XZ 0.00000 0.00001 0.00000 -0.00000 -0.00005 30 4YZ 0.00003 0.00006 -0.00014 -0.00003 0.00000 31 3 C 1S 0.00002 -0.00590 0.01454 0.01106 -0.40404 32 2S -0.00001 -0.00011 0.00043 0.00029 -0.02026 33 2PX -0.00009 -0.00007 -0.00007 -0.00011 -0.00003 34 2PY -0.00005 0.00006 -0.00023 -0.00019 -0.00012 35 2PZ -0.00006 0.00001 0.00006 0.00010 0.00013 36 3S -0.00179 -0.00246 0.00480 0.00333 0.00644 37 3PX 0.00138 0.00163 0.00019 0.00114 0.00038 38 3PY -0.00027 -0.00001 0.00186 0.00226 0.00106 39 3PZ 0.00046 -0.00028 -0.00097 -0.00143 -0.00096 40 4XX 0.00000 0.00004 -0.00029 -0.00030 0.00368 41 4YY 0.00005 0.00020 -0.00038 -0.00023 0.00382 42 4ZZ 0.00002 0.00016 -0.00029 -0.00022 0.00384 43 4XY 0.00003 0.00006 -0.00009 -0.00004 -0.00001 44 4XZ -0.00001 -0.00005 0.00006 0.00002 -0.00000 45 4YZ -0.00005 -0.00009 0.00012 0.00004 0.00002 46 4 C 1S -0.00003 -0.00011 0.00019 0.00011 -0.00929 47 2S -0.00015 -0.00013 0.00010 -0.00004 -0.00031 48 2PX 0.00002 0.00003 -0.00001 -0.00002 0.00015 49 2PY 0.00001 -0.00000 0.00000 0.00001 -0.00000 50 2PZ 0.00001 -0.00000 0.00001 -0.00001 -0.00003 51 3S 0.00226 0.00206 -0.00243 -0.00043 -0.00152 52 3PX 0.00101 0.00142 -0.00053 0.00028 -0.00053 53 3PY 0.00047 0.00010 -0.00125 -0.00099 -0.00039 54 3PZ -0.00048 0.00001 0.00075 0.00065 0.00043 55 4XX 0.00003 0.00004 0.00004 0.00007 0.00029 56 4YY -0.00003 -0.00004 0.00002 -0.00000 0.00017 57 4ZZ -0.00004 -0.00005 0.00003 -0.00001 0.00014 58 4XY -0.00000 0.00000 0.00001 -0.00000 -0.00002 59 4XZ -0.00002 0.00001 -0.00002 -0.00001 0.00003 60 4YZ -0.00002 -0.00001 0.00001 -0.00001 -0.00002 61 5 C 1S 0.00001 0.00008 -0.00019 -0.00012 0.00000 62 2S 0.00006 0.00007 -0.00017 -0.00010 0.00000 63 2PX 0.00000 0.00001 -0.00003 0.00001 -0.00000 64 2PY 0.00000 0.00002 0.00001 0.00000 -0.00002 65 2PZ -0.00000 -0.00001 -0.00000 0.00000 0.00002 66 3S -0.00110 -0.00095 0.00235 0.00189 -0.00001 67 3PX -0.00093 -0.00064 0.00158 0.00061 -0.00001 68 3PY 0.00000 -0.00061 -0.00025 -0.00000 -0.00022 69 3PZ -0.00000 0.00039 0.00016 -0.00000 0.00005 70 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00000 71 4YY -0.00001 0.00001 -0.00002 -0.00001 0.00000 72 4ZZ 0.00002 0.00001 -0.00003 -0.00002 0.00000 73 4XY 0.00000 -0.00001 -0.00000 0.00000 0.00002 74 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00002 75 4YZ 0.00000 0.00002 -0.00004 -0.00002 0.00000 76 6 C 1S -0.00003 -0.00006 0.00021 0.00011 0.00934 77 2S -0.00015 0.00002 0.00016 -0.00004 0.00031 78 2PX 0.00002 -0.00002 -0.00003 -0.00002 -0.00015 79 2PY -0.00001 0.00000 -0.00001 -0.00001 -0.00000 80 2PZ -0.00001 0.00000 -0.00001 0.00001 -0.00003 81 3S 0.00226 0.00021 -0.00318 -0.00043 0.00155 82 3PX 0.00101 -0.00065 -0.00136 0.00028 0.00055 83 3PY -0.00047 -0.00080 0.00096 0.00099 -0.00040 84 3PZ 0.00048 0.00052 -0.00053 -0.00065 0.00044 85 4XX 0.00003 -0.00006 0.00001 0.00007 -0.00029 86 4YY -0.00003 0.00001 0.00004 -0.00000 -0.00017 87 4ZZ -0.00004 0.00001 0.00005 -0.00001 -0.00015 88 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00002 89 4XZ 0.00002 -0.00001 0.00002 0.00001 0.00003 90 4YZ -0.00002 -0.00000 0.00001 -0.00001 0.00002 91 7 C 1S 0.00002 -0.00587 0.01455 0.01106 0.40638 92 2S -0.00001 -0.00022 0.00039 0.00029 0.02037 93 2PX -0.00009 0.00010 -0.00001 -0.00011 0.00003 94 2PY 0.00005 -0.00012 0.00021 0.00019 -0.00012 95 2PZ 0.00006 0.00005 -0.00004 -0.00010 0.00013 96 3S -0.00179 -0.00157 0.00516 0.00333 -0.00650 97 3PX 0.00138 -0.00130 -0.00100 0.00114 -0.00037 98 3PY 0.00027 0.00129 -0.00134 -0.00226 0.00107 99 3PZ -0.00046 -0.00087 0.00051 0.00143 -0.00097 100 4XX 0.00000 0.00017 -0.00024 -0.00030 -0.00370 101 4YY 0.00005 0.00012 -0.00041 -0.00023 -0.00385 102 4ZZ 0.00002 0.00009 -0.00032 -0.00022 -0.00386 103 4XY -0.00003 -0.00002 0.00010 0.00004 -0.00001 104 4XZ 0.00001 0.00001 -0.00008 -0.00002 -0.00000 105 4YZ -0.00005 -0.00002 0.00015 0.00004 -0.00002 106 8 H 1S -0.00012 0.00010 0.00010 -0.00010 -0.00004 107 2S -0.00017 -0.00048 -0.00031 0.00078 0.00026 108 9 H 1S -0.00000 0.00004 -0.00003 -0.00008 0.00000 109 2S 0.00026 0.00015 -0.00030 -0.00024 0.00016 110 10 H 1S -0.00005 -0.00002 0.00006 -0.00003 -0.00000 111 2S -0.00022 -0.00016 0.00040 0.00010 -0.00000 112 11 H 1S -0.00000 -0.00001 -0.00005 -0.00008 -0.00000 113 2S 0.00026 0.00010 -0.00032 -0.00024 -0.00015 114 12 H 1S -0.00012 -0.00015 0.00000 -0.00010 0.00004 115 2S -0.00017 0.00056 0.00011 0.00078 -0.00026 116 13 C 1S 0.00392 -0.49857 -0.63887 0.57303 -0.00005 117 2S 0.00007 -0.02512 -0.03219 0.02891 -0.00000 118 2PX 0.00013 0.00004 0.00010 -0.00005 -0.00014 119 2PY 0.00022 0.00013 0.00013 -0.00009 0.00008 120 2PZ -0.00000 0.00003 -0.00002 0.00000 0.00014 121 3S 0.00343 0.00981 0.01257 -0.01374 0.00002 122 3PX -0.00022 -0.00124 0.00082 -0.00047 0.00177 123 3PY -0.00037 0.00055 -0.00069 -0.00082 -0.00101 124 3PZ 0.00000 0.00056 -0.00044 -0.00000 -0.00116 125 4XX -0.00027 0.00456 0.00584 -0.00519 -0.00006 126 4YY -0.00045 0.00457 0.00585 -0.00516 0.00006 127 4ZZ -0.00008 0.00460 0.00589 -0.00532 -0.00000 128 4XY -0.00017 0.00001 0.00001 0.00003 -0.00004 129 4XZ 0.00002 0.00009 0.00010 -0.00003 0.00002 130 4YZ -0.00001 -0.00004 -0.00006 0.00002 0.00004 131 14 C 1S 0.00002 -0.00964 -0.01238 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0.71365 248 2PX 0.71373 249 2PY 0.74370 250 2PZ 0.62333 251 3S 0.52073 252 3PX 0.28433 253 3PY 0.17541 254 3PZ 0.35177 255 4XX 0.00345 256 4YY -0.00141 257 4ZZ -0.01432 258 4XY 0.00899 259 4XZ 0.00634 260 4YZ 0.00667 261 27 C 1S 1.99194 262 2S 0.72270 263 2PX 0.71058 264 2PY 0.75272 265 2PZ 0.58987 266 3S 0.52942 267 3PX 0.23898 268 3PY 0.24685 269 3PZ 0.30761 270 4XX -0.00319 271 4YY 0.00787 272 4ZZ -0.01629 273 4XY 0.01137 274 4XZ 0.00545 275 4YZ 0.00513 276 28 C 1S 1.99190 277 2S 0.71365 278 2PX 0.71112 279 2PY 0.74632 280 2PZ 0.62332 281 3S 0.52073 282 3PX 0.22389 283 3PY 0.23586 284 3PZ 0.35177 285 4XX -0.00456 286 4YY 0.00559 287 4ZZ -0.01432 288 4XY 0.01001 289 4XZ 0.00572 290 4YZ 0.00729 291 29 C 1S 1.99200 292 2S 0.71761 293 2PX 0.70787 294 2PY 0.73922 295 2PZ 0.61462 296 3S 0.53541 297 3PX 0.28519 298 3PY 0.20942 299 3PZ 0.34403 300 4XX 0.00287 301 4YY -0.00096 302 4ZZ -0.01446 303 4XY 0.00894 304 4XZ 0.00644 305 4YZ 0.00746 306 30 H 1S 0.52802 307 2S 0.29020 308 31 H 1S 0.52739 309 2S 0.28931 310 32 H 1S 0.52761 311 2S 0.28372 312 33 H 1S 0.52739 313 2S 0.28931 314 34 H 1S 0.52802 315 2S 0.29020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107028 0.374417 -0.044218 0.006064 0.000397 0.006063 2 C 0.374417 4.842312 0.485725 -0.019566 -0.030205 -0.019568 3 C -0.044218 0.485725 4.992970 0.521658 -0.035383 -0.040322 4 C 0.006064 -0.019566 0.521658 4.859791 0.531943 -0.027293 5 C 0.000397 -0.030205 -0.035383 0.531943 4.838818 0.531947 6 C 0.006063 -0.019568 -0.040322 -0.027293 0.531947 4.859796 7 C -0.044220 0.485720 -0.056357 -0.040324 -0.035383 0.521658 8 H -0.009353 -0.044763 0.004946 0.000188 0.004332 -0.034924 9 H -0.000164 0.003282 0.000656 0.004039 -0.036872 0.364631 10 H 0.000002 0.000465 0.004630 -0.038171 0.364008 -0.038171 11 H -0.000164 0.003282 -0.035322 0.364631 -0.036872 0.004039 12 H -0.009354 -0.044761 0.360718 -0.034924 0.004332 0.000188 13 C 0.374417 -0.052924 0.004836 -0.000112 0.000011 0.000607 14 C -0.044218 -0.009433 0.000451 -0.000028 -0.000022 -0.000324 15 C 0.006064 0.000607 0.000005 -0.000000 -0.000000 -0.000026 16 C 0.000397 0.000011 0.000000 0.000000 0.000000 -0.000000 17 C 0.006063 -0.000112 0.000001 -0.000000 0.000000 -0.000000 18 C -0.044220 0.004836 -0.000173 0.000001 0.000000 0.000005 19 H -0.009353 0.000039 -0.000004 0.000000 0.000000 0.000000 20 H -0.000164 0.000002 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000002 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 H -0.000164 -0.000006 -0.000000 0.000000 0.000000 0.000000 23 H -0.009354 0.006211 -0.000173 -0.000003 -0.000011 0.000110 24 C 0.374417 -0.052924 -0.009433 0.000607 0.000011 -0.000112 25 C -0.044218 0.004836 0.000451 0.000005 0.000000 0.000001 26 C 0.006064 -0.000112 -0.000028 -0.000000 0.000000 -0.000000 27 C 0.000397 0.000011 -0.000022 -0.000000 0.000000 0.000000 28 C 0.006063 0.000607 -0.000324 -0.000026 -0.000000 -0.000000 29 C -0.044220 -0.009433 -0.003193 -0.000324 -0.000022 -0.000028 30 H -0.009353 0.006210 0.003570 0.000110 -0.000011 -0.000003 31 H -0.000164 -0.000006 -0.000004 0.000000 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000164 0.000002 -0.000000 -0.000000 0.000000 0.000000 34 H -0.009354 0.000039 0.000001 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.044220 -0.009353 -0.000164 0.000002 -0.000164 -0.009354 2 C 0.485720 -0.044763 0.003282 0.000465 0.003282 -0.044761 3 C -0.056357 0.004946 0.000656 0.004630 -0.035322 0.360718 4 C -0.040324 0.000188 0.004039 -0.038171 0.364631 -0.034924 5 C -0.035383 0.004332 -0.036872 0.364008 -0.036872 0.004332 6 C 0.521658 -0.034924 0.364631 -0.038171 0.004039 0.000188 7 C 4.992973 0.360717 -0.035322 0.004630 0.000656 0.004947 8 H 0.360717 0.533293 -0.004623 -0.000142 0.000014 -0.000122 9 H -0.035322 -0.004623 0.525806 -0.004591 -0.000141 0.000014 10 H 0.004630 -0.000142 -0.004591 0.523404 -0.004591 -0.000142 11 H 0.000656 0.000014 -0.000141 -0.004591 0.525808 -0.004623 12 H 0.004947 -0.000122 0.000014 -0.000142 -0.004623 0.533291 13 C -0.009433 0.006210 -0.000006 0.000000 0.000002 0.000039 14 C -0.003193 0.003570 -0.000004 0.000000 -0.000000 0.000001 15 C -0.000324 0.000110 0.000000 0.000000 -0.000000 0.000000 16 C -0.000022 -0.000011 0.000000 -0.000000 0.000000 0.000000 17 C -0.000028 -0.000003 0.000000 -0.000000 0.000000 0.000000 18 C 0.000451 -0.000173 -0.000000 0.000000 -0.000000 -0.000004 19 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000004 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.003570 -0.001080 -0.000000 0.000000 -0.000001 -0.000000 24 C 0.004836 0.000039 0.000002 0.000000 -0.000006 0.006211 25 C -0.000173 -0.000004 -0.000000 0.000000 -0.000000 -0.000173 26 C 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000003 27 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000011 28 C 0.000005 0.000000 -0.000000 0.000000 0.000000 0.000110 29 C 0.000451 0.000001 -0.000000 0.000000 -0.000004 0.003570 30 H -0.000173 -0.000000 -0.000001 0.000000 -0.000000 -0.001080 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 33 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 34 H -0.000004 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.374417 -0.044218 0.006064 0.000397 0.006063 -0.044220 2 C -0.052924 -0.009433 0.000607 0.000011 -0.000112 0.004836 3 C 0.004836 0.000451 0.000005 0.000000 0.000001 -0.000173 4 C -0.000112 -0.000028 -0.000000 0.000000 -0.000000 0.000001 5 C 0.000011 -0.000022 -0.000000 0.000000 0.000000 0.000000 6 C 0.000607 -0.000324 -0.000026 -0.000000 -0.000000 0.000005 7 C -0.009433 -0.003193 -0.000324 -0.000022 -0.000028 0.000451 8 H 0.006210 0.003570 0.000110 -0.000011 -0.000003 -0.000173 9 H -0.000006 -0.000004 0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000002 -0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H 0.000039 0.000001 0.000000 0.000000 0.000000 -0.000004 13 C 4.842312 0.485725 -0.019566 -0.030205 -0.019568 0.485720 14 C 0.485725 4.992970 0.521658 -0.035383 -0.040322 -0.056357 15 C -0.019566 0.521658 4.859791 0.531943 -0.027293 -0.040324 16 C -0.030205 -0.035383 0.531943 4.838818 0.531947 -0.035383 17 C -0.019568 -0.040322 -0.027293 0.531947 4.859796 0.521658 18 C 0.485720 -0.056357 -0.040324 -0.035383 0.521658 4.992973 19 H -0.044763 0.004946 0.000188 0.004332 -0.034924 0.360717 20 H 0.003282 0.000656 0.004039 -0.036872 0.364631 -0.035322 21 H 0.000465 0.004630 -0.038171 0.364008 -0.038171 0.004630 22 H 0.003282 -0.035322 0.364631 -0.036872 0.004039 0.000656 23 H -0.044761 0.360718 -0.034924 0.004332 0.000188 0.004947 24 C -0.052924 0.004836 -0.000112 0.000011 0.000607 -0.009433 25 C -0.009433 0.000451 -0.000028 -0.000022 -0.000324 -0.003193 26 C 0.000607 0.000005 -0.000000 -0.000000 -0.000026 -0.000324 27 C 0.000011 0.000000 0.000000 0.000000 -0.000000 -0.000022 28 C -0.000112 0.000001 -0.000000 0.000000 -0.000000 -0.000028 29 C 0.004836 -0.000173 0.000001 0.000000 0.000005 0.000451 30 H 0.000039 -0.000004 0.000000 0.000000 0.000000 0.000001 31 H 0.000002 -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 -0.000006 -0.000000 0.000000 0.000000 0.000000 -0.000004 34 H 0.006211 -0.000173 -0.000003 -0.000011 0.000110 0.003570 19 20 21 22 23 24 1 C -0.009353 -0.000164 0.000002 -0.000164 -0.009354 0.374417 2 C 0.000039 0.000002 0.000000 -0.000006 0.006211 -0.052924 3 C -0.000004 -0.000000 0.000000 -0.000000 -0.000173 -0.009433 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000607 5 C 0.000000 0.000000 -0.000000 0.000000 -0.000011 0.000011 6 C 0.000000 -0.000000 0.000000 0.000000 0.000110 -0.000112 7 C 0.000001 -0.000000 0.000000 -0.000004 0.003570 0.004836 8 H -0.000000 -0.000001 0.000000 -0.000000 -0.001080 0.000039 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000002 10 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 -0.000006 12 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.006211 13 C -0.044763 0.003282 0.000465 0.003282 -0.044761 -0.052924 14 C 0.004946 0.000656 0.004630 -0.035322 0.360718 0.004836 15 C 0.000188 0.004039 -0.038171 0.364631 -0.034924 -0.000112 16 C 0.004332 -0.036872 0.364008 -0.036872 0.004332 0.000011 17 C -0.034924 0.364631 -0.038171 0.004039 0.000188 0.000607 18 C 0.360717 -0.035322 0.004630 0.000656 0.004947 -0.009433 19 H 0.533293 -0.004623 -0.000142 0.000014 -0.000122 0.006210 20 H -0.004623 0.525806 -0.004591 -0.000141 0.000014 -0.000006 21 H -0.000142 -0.004591 0.523404 -0.004591 -0.000142 0.000000 22 H 0.000014 -0.000141 -0.004591 0.525808 -0.004623 0.000002 23 H -0.000122 0.000014 -0.000142 -0.004623 0.533291 0.000039 24 C 0.006210 -0.000006 0.000000 0.000002 0.000039 4.842312 25 C 0.003570 -0.000004 0.000000 -0.000000 0.000001 0.485725 26 C 0.000110 0.000000 0.000000 -0.000000 0.000000 -0.019566 27 C -0.000011 0.000000 -0.000000 0.000000 0.000000 -0.030205 28 C -0.000003 0.000000 -0.000000 0.000000 0.000000 -0.019568 29 C -0.000173 -0.000000 0.000000 -0.000000 -0.000004 0.485720 30 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.044763 31 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.003282 32 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000465 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.003282 34 H -0.001080 -0.000000 0.000000 -0.000001 -0.000000 -0.044761 25 26 27 28 29 30 1 C -0.044218 0.006064 0.000397 0.006063 -0.044220 -0.009353 2 C 0.004836 -0.000112 0.000011 0.000607 -0.009433 0.006210 3 C 0.000451 -0.000028 -0.000022 -0.000324 -0.003193 0.003570 4 C 0.000005 -0.000000 -0.000000 -0.000026 -0.000324 0.000110 5 C 0.000000 0.000000 0.000000 -0.000000 -0.000022 -0.000011 6 C 0.000001 -0.000000 0.000000 -0.000000 -0.000028 -0.000003 7 C -0.000173 0.000001 0.000000 0.000005 0.000451 -0.000173 8 H -0.000004 0.000000 0.000000 0.000000 0.000001 -0.000000 9 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000001 10 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000000 12 H -0.000173 -0.000003 -0.000011 0.000110 0.003570 -0.001080 13 C -0.009433 0.000607 0.000011 -0.000112 0.004836 0.000039 14 C 0.000451 0.000005 0.000000 0.000001 -0.000173 -0.000004 15 C -0.000028 -0.000000 0.000000 -0.000000 0.000001 0.000000 16 C -0.000022 -0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.000324 -0.000026 -0.000000 -0.000000 0.000005 0.000000 18 C -0.003193 -0.000324 -0.000022 -0.000028 0.000451 0.000001 19 H 0.003570 0.000110 -0.000011 -0.000003 -0.000173 -0.000000 20 H -0.000004 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 0.000000 -0.000004 0.000000 24 C 0.485725 -0.019566 -0.030205 -0.019568 0.485720 -0.044763 25 C 4.992970 0.521658 -0.035383 -0.040322 -0.056357 0.004946 26 C 0.521658 4.859791 0.531943 -0.027293 -0.040324 0.000188 27 C -0.035383 0.531943 4.838818 0.531947 -0.035383 0.004332 28 C -0.040322 -0.027293 0.531947 4.859796 0.521658 -0.034924 29 C -0.056357 -0.040324 -0.035383 0.521658 4.992973 0.360717 30 H 0.004946 0.000188 0.004332 -0.034924 0.360717 0.533293 31 H 0.000656 0.004039 -0.036872 0.364631 -0.035322 -0.004623 32 H 0.004630 -0.038171 0.364008 -0.038171 0.004630 -0.000142 33 H -0.035322 0.364631 -0.036872 0.004039 0.000656 0.000014 34 H 0.360718 -0.034924 0.004332 0.000188 0.004947 -0.000122 31 32 33 34 1 C -0.000164 0.000002 -0.000164 -0.009354 2 C -0.000006 0.000000 0.000002 0.000039 3 C -0.000004 0.000000 -0.000000 0.000001 4 C 0.000000 0.000000 -0.000000 0.000000 5 C 0.000000 -0.000000 0.000000 0.000000 6 C 0.000000 -0.000000 0.000000 0.000000 7 C -0.000000 0.000000 -0.000000 -0.000004 8 H -0.000000 -0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 -0.000001 -0.000000 13 C 0.000002 0.000000 -0.000006 0.006211 14 C -0.000000 0.000000 -0.000000 -0.000173 15 C 0.000000 -0.000000 0.000000 -0.000003 16 C 0.000000 -0.000000 0.000000 -0.000011 17 C -0.000000 0.000000 0.000000 0.000110 18 C -0.000000 0.000000 -0.000004 0.003570 19 H -0.000001 0.000000 -0.000000 -0.001080 20 H -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 -0.000001 23 H -0.000000 -0.000000 -0.000000 -0.000000 24 C 0.003282 0.000465 0.003282 -0.044761 25 C 0.000656 0.004630 -0.035322 0.360718 26 C 0.004039 -0.038171 0.364631 -0.034924 27 C -0.036872 0.364008 -0.036872 0.004332 28 C 0.364631 -0.038171 0.004039 0.000188 29 C -0.035322 0.004630 0.000656 0.004947 30 H -0.004623 -0.000142 0.000014 -0.000122 31 H 0.525806 -0.004591 -0.000141 0.000014 32 H -0.004591 0.523404 -0.004591 -0.000142 33 H -0.000141 -0.004591 0.525808 -0.004623 34 H 0.000014 -0.000142 -0.004623 0.533291 Mulliken charges: 1 1 C 0.054562 2 C 0.065198 3 C -0.155659 4 C -0.128264 5 C -0.101015 6 C -0.128274 7 C -0.155655 8 H 0.181779 9 H 0.183294 10 H 0.188669 11 H 0.183293 12 H 0.181779 13 C 0.065198 14 C -0.155659 15 C -0.128264 16 C -0.101015 17 C -0.128274 18 C -0.155655 19 H 0.181779 20 H 0.183294 21 H 0.188669 22 H 0.183293 23 H 0.181779 24 C 0.065198 25 C -0.155659 26 C -0.128264 27 C -0.101015 28 C -0.128274 29 C -0.155655 30 H 0.181779 31 H 0.183294 32 H 0.188669 33 H 0.183293 34 H 0.181779 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054562 2 C 0.065198 3 C 0.026120 4 C 0.055030 5 C 0.087654 6 C 0.055020 7 C 0.026124 13 C 0.065198 14 C 0.026120 15 C 0.055030 16 C 0.087654 17 C 0.055020 18 C 0.026124 24 C 0.065198 25 C 0.026120 26 C 0.055030 27 C 0.087654 28 C 0.055020 29 C 0.026124 Electronic spatial extent (au): = 5019.3377 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6208 YY= -63.6208 ZZ= -104.0266 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4686 YY= 13.4686 ZZ= -26.9372 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -62.8654 YYY= 0.0002 ZZZ= 0.0001 XYY= 62.8654 XXY= -0.0002 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2495.6881 YYYY= -2495.6881 ZZZZ= -354.5032 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 97.2174 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -831.8960 XXZZ= -577.9934 YYZZ= -577.9934 XXYZ= -97.2174 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.262540616638D+03 E-N=-4.202838720269D+03 KE= 7.255720431985D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.398315 15.883971 2 O -10.351378 15.881064 3 O -10.351378 15.881064 4 O -10.351374 15.881750 5 O -10.339516 15.880224 6 O -10.339515 15.880268 7 O -10.339515 15.880268 8 O -10.339505 15.881512 9 O -10.339504 15.881406 10 O -10.339504 15.881406 11 O -10.336259 15.880303 12 O -10.336259 15.880303 13 O -10.336259 15.880317 14 O -10.326762 15.879855 15 O -10.326762 15.879855 16 O -10.326762 15.879855 17 O -10.326747 15.881616 18 O -10.326746 15.881480 19 O -10.326746 15.881480 20 O -1.026683 1.469304 21 O -0.992992 1.496486 22 O -0.992992 1.496486 23 O -0.947825 1.543816 24 O -0.894194 1.576998 25 O -0.894194 1.576998 26 O -0.884038 1.632709 27 O -0.880774 1.660858 28 O -0.880774 1.660858 29 O -0.817301 1.635793 30 O -0.757794 1.460858 31 O -0.757794 1.460858 32 O -0.736370 1.524138 33 O -0.736370 1.524138 34 O -0.736351 1.483260 35 O -0.697345 1.371202 36 O -0.659778 1.054659 37 O -0.659778 1.054659 38 O -0.637354 1.213837 39 O -0.608856 1.398849 40 O -0.608856 1.398849 41 O -0.591877 1.374277 42 O -0.586522 1.385088 43 O -0.586522 1.385088 44 O -0.574559 1.292280 45 O -0.561364 1.190267 46 O -0.560279 1.223089 47 O -0.560279 1.223089 48 O -0.554302 1.368657 49 O -0.554302 1.368657 50 O -0.510806 1.090509 51 O -0.503116 0.987329 52 O -0.503116 0.987329 53 O -0.502133 1.421095 54 O -0.489798 1.427998 55 O -0.489798 1.427998 56 O -0.482824 1.369757 57 O -0.474304 1.469328 58 O -0.474304 1.469328 59 O -0.434100 1.147124 60 O -0.397313 1.108330 61 O -0.392319 1.146072 62 O -0.392319 1.146072 63 O -0.385410 1.171824 64 O -0.385410 1.171824 65 V -0.258127 1.366150 66 V -0.153136 1.402137 67 V -0.153136 1.402137 68 V -0.149390 1.308157 69 V -0.130141 1.423216 70 V -0.130141 1.423216 71 V -0.084490 1.575174 72 V -0.026413 1.004664 73 V -0.021920 0.969954 74 V -0.021920 0.969954 75 V 0.009090 1.634106 76 V 0.009090 1.634106 77 V 0.020014 1.027572 78 V 0.020014 1.027572 79 V 0.023010 1.008225 80 V 0.032548 1.075796 81 V 0.037695 1.102760 82 V 0.037695 1.102760 83 V 0.050165 1.763299 84 V 0.064109 1.310998 85 V 0.064109 1.310998 86 V 0.070736 1.237978 87 V 0.073004 1.256628 88 V 0.073004 1.256628 89 V 0.073367 1.331306 90 V 0.122437 2.309813 91 V 0.122936 1.942510 92 V 0.122936 1.942510 93 V 0.152710 1.531088 94 V 0.156983 1.618803 95 V 0.156983 1.618803 96 V 0.171128 1.529316 97 V 0.171128 1.529316 98 V 0.176423 1.515525 99 V 0.188468 1.654154 100 V 0.188468 1.654154 101 V 0.220281 1.777795 102 V 0.226765 2.119376 103 V 0.273194 1.823075 104 V 0.273194 1.823075 105 V 0.325584 1.733465 106 V 0.325584 1.733465 107 V 0.329591 1.771065 108 V 0.381346 2.193802 109 V 0.381346 2.193802 110 V 0.388128 2.146202 111 V 0.399143 2.543713 112 V 0.400259 1.984137 113 V 0.400259 1.984137 114 V 0.406502 2.034992 115 V 0.417790 2.331352 116 V 0.417790 2.331352 117 V 0.420158 2.203230 118 V 0.433023 1.990726 119 V 0.446373 2.089476 120 V 0.446373 2.089476 121 V 0.450261 2.195026 122 V 0.457531 2.176331 123 V 0.457531 2.176331 124 V 0.467856 1.909250 125 V 0.469773 2.044353 126 V 0.469773 2.044353 127 V 0.473707 2.276462 128 V 0.473707 2.276462 129 V 0.476383 2.044556 130 V 0.486920 2.458238 131 V 0.487696 2.145868 132 V 0.489314 2.089335 133 V 0.489314 2.089335 134 V 0.494481 2.084155 135 V 0.494481 2.084155 136 V 0.504930 2.237251 137 V 0.504930 2.237251 138 V 0.511618 2.186236 139 V 0.527469 2.236659 140 V 0.527469 2.236659 141 V 0.537858 2.203422 142 V 0.566960 2.239605 143 V 0.566960 2.239605 144 V 0.640085 2.263658 145 V 0.642830 2.265540 146 V 0.642830 2.265540 147 V 0.675104 2.562866 148 V 0.675104 2.562866 149 V 0.687336 2.331645 150 V 0.688398 2.756639 151 V 0.711609 2.804616 152 V 0.711609 2.804616 153 V 0.713077 2.772755 154 V 0.718422 2.734728 155 V 0.718422 2.734728 156 V 0.724176 2.595495 157 V 0.740118 2.612397 158 V 0.740118 2.612397 159 V 0.746440 2.593841 160 V 0.756439 2.547709 161 V 0.756439 2.547709 162 V 0.783146 2.532120 163 V 0.786981 2.612756 164 V 0.786981 2.612756 165 V 0.815674 2.382174 166 V 0.815674 2.382174 167 V 0.821277 2.671944 168 V 0.839040 2.445974 169 V 0.839040 2.445974 170 V 0.864119 2.203482 171 V 0.873568 2.447583 172 V 0.887711 2.472766 173 V 0.887711 2.472766 174 V 0.895670 2.204803 175 V 0.927195 2.290704 176 V 0.927195 2.290704 177 V 0.947621 2.112565 178 V 0.958467 2.305060 179 V 0.958467 2.305060 180 V 0.995079 2.447025 181 V 1.020723 2.381933 182 V 1.020723 2.381933 183 V 1.030117 2.315811 184 V 1.034861 2.348490 185 V 1.034861 2.348490 186 V 1.053777 2.547774 187 V 1.053777 2.547774 188 V 1.066720 2.545803 189 V 1.128379 2.419203 190 V 1.128379 2.419203 191 V 1.130972 2.440494 192 V 1.169564 2.583191 193 V 1.169564 2.583191 194 V 1.208972 2.540534 195 V 1.272190 2.517748 196 V 1.274808 2.648176 197 V 1.284013 2.574586 198 V 1.284013 2.574586 199 V 1.310648 2.559752 200 V 1.315108 2.618161 201 V 1.315108 2.618161 202 V 1.333195 2.598306 203 V 1.333195 2.598306 204 V 1.337867 2.671360 205 V 1.348362 2.671906 206 V 1.348362 2.671906 207 V 1.355043 2.684862 208 V 1.363350 2.671285 209 V 1.363350 2.671285 210 V 1.368231 2.704696 211 V 1.386507 2.704163 212 V 1.386507 2.704163 213 V 1.406000 2.753459 214 V 1.478086 2.839726 215 V 1.478086 2.839726 216 V 1.553932 2.805604 217 V 1.588622 2.922461 218 V 1.637944 3.166610 219 V 1.637944 3.166610 220 V 1.659588 3.142019 221 V 1.659588 3.142019 222 V 1.688783 3.207085 223 V 1.717975 3.450843 224 V 1.730750 3.101324 225 V 1.730750 3.101324 226 V 1.773195 3.224222 227 V 1.773195 3.224222 228 V 1.778714 3.115495 229 V 1.781526 3.417888 230 V 1.781526 3.417888 231 V 1.798539 3.433083 232 V 1.820325 3.305439 233 V 1.820325 3.305439 234 V 1.842775 3.497605 235 V 1.842798 3.459845 236 V 1.842798 3.459845 237 V 1.906790 3.614005 238 V 1.918711 3.630810 239 V 1.918711 3.630810 240 V 1.971935 3.591772 241 V 1.990392 3.520386 242 V 1.990392 3.520386 243 V 1.998817 3.507083 244 V 1.998817 3.507083 245 V 2.004623 3.536650 246 V 2.009145 3.432919 247 V 2.022508 3.445036 248 V 2.022508 3.445036 249 V 2.025024 3.383685 250 V 2.037851 3.596552 251 V 2.069019 3.615729 252 V 2.069019 3.615729 253 V 2.104856 3.474757 254 V 2.104856 3.474757 255 V 2.149039 3.557278 256 V 2.149039 3.557278 257 V 2.158247 3.559953 258 V 2.168234 3.571353 259 V 2.178197 3.566530 260 V 2.178197 3.566530 261 V 2.182347 3.551751 262 V 2.254981 3.745814 263 V 2.254981 3.745814 264 V 2.288151 3.785562 265 V 2.344053 3.865302 266 V 2.344053 3.865302 267 V 2.416506 4.236128 268 V 2.416506 4.236128 269 V 2.463133 4.011559 270 V 2.467245 4.014377 271 V 2.467245 4.014377 272 V 2.484926 4.203729 273 V 2.500115 3.940951 274 V 2.500115 3.940951 275 V 2.504757 4.074478 276 V 2.533098 4.501117 277 V 2.561148 4.239969 278 V 2.586776 4.370453 279 V 2.586776 4.370453 280 V 2.597692 4.487842 281 V 2.597692 4.487842 282 V 2.601962 4.533694 283 V 2.620855 4.554545 284 V 2.620855 4.554545 285 V 2.638747 4.569041 286 V 2.673045 4.490998 287 V 2.673045 4.490998 288 V 2.747676 4.612848 289 V 2.789400 4.687212 290 V 2.789400 4.687212 291 V 2.863408 4.913146 292 V 3.043978 5.024067 293 V 3.043978 5.024067 294 V 3.249254 5.230801 295 V 3.277750 5.235791 296 V 3.277750 5.235791 297 V 3.951239 10.212803 298 V 3.951239 10.212803 299 V 3.955372 10.194936 300 V 3.991123 10.207316 301 V 3.991585 10.203297 302 V 3.991585 10.203297 303 V 4.027772 10.346245 304 V 4.029700 10.261144 305 V 4.029700 10.261144 306 V 4.088282 10.164466 307 V 4.200116 10.151251 308 V 4.200116 10.151251 309 V 4.221985 10.125941 310 V 4.224133 10.172311 311 V 4.224133 10.172311 312 V 4.327248 10.165705 313 V 4.529357 10.389183 314 V 4.529357 10.389183 315 V 4.638184 10.374810 Total kinetic energy from orbitals= 7.255720431985D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/473911/Gau-13442.EIn" output file "/scratch/webmo-13362/473911/Gau-13442.EOu" message file "/scratch/webmo-13362/473911/Gau-13442.EMs" fchk file "/scratch/webmo-13362/473911/Gau-13442.EFC" mat. el file "/scratch/webmo-13362/473911/Gau-13442.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/473911/Gau-13442.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 106 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 106 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 106 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 269 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 269 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 269 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 318 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 34 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 72 to matrix element file. Write BOND TYPES from file 0 offset 0 length 72 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 34 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 34 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 136 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 34 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 34 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 34 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 34 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 34 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 34 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 34 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 102 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 102 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 49770 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 49770 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 49770 length 49770 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 49770 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 99225 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 149310 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 315 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 99225 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 49770 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 49770 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 49770 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 49770 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C19H15(+1) trityl D3 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.39828 2 C 1 s Val( 2s) 0.88734 -0.22893 3 C 1 s Ryd( 3s) 0.00039 0.90817 4 C 1 s Ryd( 4s) 0.00007 4.05512 5 C 1 px Val( 2p) 1.06760 -0.17165 6 C 1 px Ryd( 3p) 0.00347 0.88043 7 C 1 py Val( 2p) 1.06760 -0.17165 8 C 1 py Ryd( 3p) 0.00347 0.88043 9 C 1 pz Val( 2p) 0.74514 -0.26192 10 C 1 pz Ryd( 3p) 0.00518 0.60017 11 C 1 dxy Ryd( 3d) 0.00096 2.31520 12 C 1 dxz Ryd( 3d) 0.00058 1.82750 13 C 1 dyz Ryd( 3d) 0.00058 1.82750 14 C 1 dx2y2 Ryd( 3d) 0.00096 2.31520 15 C 1 dz2 Ryd( 3d) 0.00049 2.16385 16 C 2 s Cor( 1s) 2.00000 -10.35133 17 C 2 s Val( 2s) 0.88308 -0.20696 18 C 2 s Ryd( 3s) 0.00071 0.96344 19 C 2 s Ryd( 4s) 0.00007 4.17182 20 C 2 px Val( 2p) 1.06645 -0.16353 21 C 2 px Ryd( 3p) 0.00429 1.04787 22 C 2 py Val( 2p) 1.08933 -0.19451 23 C 2 py Ryd( 3p) 0.00427 0.86953 24 C 2 pz Val( 2p) 1.06136 -0.22847 25 C 2 pz Ryd( 3p) 0.00109 0.68340 26 C 2 dxy Ryd( 3d) 0.00059 2.24429 27 C 2 dxz Ryd( 3d) 0.00042 1.96526 28 C 2 dyz Ryd( 3d) 0.00059 2.12457 29 C 2 dx2y2 Ryd( 3d) 0.00084 2.21110 30 C 2 dz2 Ryd( 3d) 0.00061 1.93941 31 C 3 s Cor( 1s) 2.00000 -10.33948 32 C 3 s Val( 2s) 0.96790 -0.23212 33 C 3 s Ryd( 3s) 0.00069 1.05861 34 C 3 s Ryd( 4s) 0.00006 4.01934 35 C 3 px Val( 2p) 1.10177 -0.15123 36 C 3 px Ryd( 3p) 0.00362 0.75939 37 C 3 py Val( 2p) 1.06710 -0.19412 38 C 3 py Ryd( 3p) 0.00330 0.75850 39 C 3 pz Val( 2p) 1.01858 -0.21991 40 C 3 pz Ryd( 3p) 0.00209 0.65767 41 C 3 dxy Ryd( 3d) 0.00088 2.07607 42 C 3 dxz Ryd( 3d) 0.00074 1.91610 43 C 3 dyz Ryd( 3d) 0.00080 2.06080 44 C 3 dx2y2 Ryd( 3d) 0.00065 2.17364 45 C 3 dz2 Ryd( 3d) 0.00043 1.89370 46 C 4 s Cor( 1s) 2.00000 -10.32674 47 C 4 s Val( 2s) 0.97496 -0.22930 48 C 4 s Ryd( 3s) 0.00059 1.14068 49 C 4 s Ryd( 4s) 0.00005 3.87028 50 C 4 px Val( 2p) 1.09131 -0.13852 51 C 4 px Ryd( 3p) 0.00453 0.67630 52 C 4 py Val( 2p) 1.10871 -0.18786 53 C 4 py Ryd( 3p) 0.00374 0.76748 54 C 4 pz Val( 2p) 1.04024 -0.21177 55 C 4 pz Ryd( 3p) 0.00204 0.63239 56 C 4 dxy Ryd( 3d) 0.00078 2.08227 57 C 4 dxz Ryd( 3d) 0.00061 1.92708 58 C 4 dyz Ryd( 3d) 0.00081 2.04956 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.14476 60 C 4 dz2 Ryd( 3d) 0.00051 1.86889 61 C 5 s Cor( 1s) 2.00000 -10.33622 62 C 5 s Val( 2s) 0.98601 -0.23898 63 C 5 s Ryd( 3s) 0.00044 1.13171 64 C 5 s Ryd( 4s) 0.00005 3.87219 65 C 5 px Val( 2p) 1.21070 -0.17744 66 C 5 px Ryd( 3p) 0.00539 0.99695 67 C 5 py Val( 2p) 1.00315 -0.16064 68 C 5 py Ryd( 3p) 0.00266 0.54967 69 C 5 pz Val( 2p) 0.93772 -0.19986 70 C 5 pz Ryd( 3p) 0.00150 0.52244 71 C 5 dxy Ryd( 3d) 0.00070 2.05705 72 C 5 dxz Ryd( 3d) 0.00055 1.84121 73 C 5 dyz Ryd( 3d) 0.00064 2.16482 74 C 5 dx2y2 Ryd( 3d) 0.00105 2.06968 75 C 5 dz2 Ryd( 3d) 0.00068 1.88858 76 C 6 s Cor( 1s) 2.00000 -10.32674 77 C 6 s Val( 2s) 0.97496 -0.22930 78 C 6 s Ryd( 3s) 0.00059 1.14068 79 C 6 s Ryd( 4s) 0.00005 3.87028 80 C 6 px Val( 2p) 1.09131 -0.13852 81 C 6 px Ryd( 3p) 0.00453 0.67630 82 C 6 py Val( 2p) 1.10871 -0.18786 83 C 6 py Ryd( 3p) 0.00374 0.76747 84 C 6 pz Val( 2p) 1.04024 -0.21177 85 C 6 pz Ryd( 3p) 0.00204 0.63239 86 C 6 dxy Ryd( 3d) 0.00078 2.08227 87 C 6 dxz Ryd( 3d) 0.00061 1.92708 88 C 6 dyz Ryd( 3d) 0.00081 2.04956 89 C 6 dx2y2 Ryd( 3d) 0.00075 2.14476 90 C 6 dz2 Ryd( 3d) 0.00051 1.86889 91 C 7 s Cor( 1s) 2.00000 -10.33948 92 C 7 s Val( 2s) 0.96790 -0.23212 93 C 7 s Ryd( 3s) 0.00069 1.05862 94 C 7 s Ryd( 4s) 0.00006 4.01934 95 C 7 px Val( 2p) 1.10177 -0.15123 96 C 7 px Ryd( 3p) 0.00362 0.75939 97 C 7 py Val( 2p) 1.06710 -0.19412 98 C 7 py Ryd( 3p) 0.00330 0.75850 99 C 7 pz Val( 2p) 1.01858 -0.21991 100 C 7 pz Ryd( 3p) 0.00209 0.65767 101 C 7 dxy Ryd( 3d) 0.00088 2.07606 102 C 7 dxz Ryd( 3d) 0.00074 1.91610 103 C 7 dyz Ryd( 3d) 0.00080 2.06080 104 C 7 dx2y2 Ryd( 3d) 0.00065 2.17364 105 C 7 dz2 Ryd( 3d) 0.00043 1.89370 106 H 8 s Val( 1s) 0.73659 -0.01285 107 H 8 s Ryd( 2s) 0.00085 0.50332 108 H 9 s Val( 1s) 0.73290 0.00150 109 H 9 s Ryd( 2s) 0.00066 0.45899 110 H 10 s Val( 1s) 0.73466 0.00017 111 H 10 s Ryd( 2s) 0.00065 0.45874 112 H 11 s Val( 1s) 0.73290 0.00150 113 H 11 s Ryd( 2s) 0.00066 0.45899 114 H 12 s Val( 1s) 0.73659 -0.01285 115 H 12 s Ryd( 2s) 0.00085 0.50332 116 C 13 s Cor( 1s) 2.00000 -10.35133 117 C 13 s Val( 2s) 0.88308 -0.20696 118 C 13 s Ryd( 3s) 0.00071 0.96344 119 C 13 s Ryd( 4s) 0.00007 4.17182 120 C 13 px Val( 2p) 1.08361 -0.18676 121 C 13 px Ryd( 3p) 0.00427 0.91412 122 C 13 py Val( 2p) 1.07217 -0.17127 123 C 13 py Ryd( 3p) 0.00428 1.00329 124 C 13 pz Val( 2p) 1.06136 -0.22847 125 C 13 pz Ryd( 3p) 0.00109 0.68340 126 C 13 dxy Ryd( 3d) 0.00078 2.21940 127 C 13 dxz Ryd( 3d) 0.00055 2.08474 128 C 13 dyz Ryd( 3d) 0.00046 2.00509 129 C 13 dx2y2 Ryd( 3d) 0.00065 2.23599 130 C 13 dz2 Ryd( 3d) 0.00061 1.93941 131 C 14 s Cor( 1s) 2.00000 -10.33948 132 C 14 s Val( 2s) 0.96790 -0.23212 133 C 14 s Ryd( 3s) 0.00069 1.05861 134 C 14 s Ryd( 4s) 0.00006 4.01934 135 C 14 px Val( 2p) 1.13589 -0.20106 136 C 14 px Ryd( 3p) 0.00381 0.89579 137 C 14 py Val( 2p) 1.03299 -0.14428 138 C 14 py Ryd( 3p) 0.00312 0.62210 139 C 14 pz Val( 2p) 1.01858 -0.21991 140 C 14 pz Ryd( 3p) 0.00209 0.65767 141 C 14 dxy Ryd( 3d) 0.00072 2.15068 142 C 14 dxz Ryd( 3d) 0.00088 1.97997 143 C 14 dyz Ryd( 3d) 0.00066 1.99693 144 C 14 dx2y2 Ryd( 3d) 0.00081 2.09902 145 C 14 dz2 Ryd( 3d) 0.00043 1.89370 146 C 15 s Cor( 1s) 2.00000 -10.32674 147 C 15 s Val( 2s) 0.97496 -0.22930 148 C 15 s Ryd( 3s) 0.00059 1.14068 149 C 15 s Ryd( 4s) 0.00005 3.87028 150 C 15 px Val( 2p) 1.05614 -0.16030 151 C 15 px Ryd( 3p) 0.00356 0.61701 152 C 15 py Val( 2p) 1.14388 -0.16607 153 C 15 py Ryd( 3p) 0.00471 0.82677 154 C 15 pz Val( 2p) 1.04024 -0.21177 155 C 15 pz Ryd( 3p) 0.00204 0.63239 156 C 15 dxy Ryd( 3d) 0.00077 2.12582 157 C 15 dxz Ryd( 3d) 0.00067 2.06768 158 C 15 dyz Ryd( 3d) 0.00075 1.90895 159 C 15 dx2y2 Ryd( 3d) 0.00076 2.10121 160 C 15 dz2 Ryd( 3d) 0.00051 1.86889 161 C 16 s Cor( 1s) 2.00000 -10.33622 162 C 16 s Val( 2s) 0.98601 -0.23898 163 C 16 s Ryd( 3s) 0.00044 1.13171 164 C 16 s Ryd( 4s) 0.00005 3.87219 165 C 16 px Val( 2p) 1.05504 -0.16484 166 C 16 px Ryd( 3p) 0.00334 0.66149 167 C 16 py Val( 2p) 1.15881 -0.17324 168 C 16 py Ryd( 3p) 0.00471 0.88513 169 C 16 pz Val( 2p) 0.93772 -0.19986 170 C 16 pz Ryd( 3p) 0.00150 0.52244 171 C 16 dxy Ryd( 3d) 0.00096 2.06652 172 C 16 dxz Ryd( 3d) 0.00061 2.08392 173 C 16 dyz Ryd( 3d) 0.00057 1.92211 174 C 16 dx2y2 Ryd( 3d) 0.00079 2.06020 175 C 16 dz2 Ryd( 3d) 0.00068 1.88858 176 C 17 s Cor( 1s) 2.00000 -10.32674 177 C 17 s Val( 2s) 0.97496 -0.22930 178 C 17 s Ryd( 3s) 0.00059 1.14068 179 C 17 s Ryd( 4s) 0.00005 3.87028 180 C 17 px Val( 2p) 1.15258 -0.19074 181 C 17 px Ryd( 3p) 0.00432 0.87236 182 C 17 py Val( 2p) 1.04744 -0.13564 183 C 17 py Ryd( 3p) 0.00395 0.57142 184 C 17 pz Val( 2p) 1.04024 -0.21177 185 C 17 pz Ryd( 3p) 0.00204 0.63239 186 C 17 dxy Ryd( 3d) 0.00074 2.13245 187 C 17 dxz Ryd( 3d) 0.00085 1.97019 188 C 17 dyz Ryd( 3d) 0.00057 2.00644 189 C 17 dx2y2 Ryd( 3d) 0.00079 2.09457 190 C 17 dz2 Ryd( 3d) 0.00051 1.86889 191 C 18 s Cor( 1s) 2.00000 -10.33948 192 C 18 s Val( 2s) 0.96790 -0.23212 193 C 18 s Ryd( 3s) 0.00069 1.05862 194 C 18 s Ryd( 4s) 0.00006 4.01934 195 C 18 px Val( 2p) 1.01565 -0.16572 196 C 18 px Ryd( 3p) 0.00296 0.62166 197 C 18 py Val( 2p) 1.15322 -0.17962 198 C 18 py Ryd( 3p) 0.00397 0.89623 199 C 18 pz Val( 2p) 1.01858 -0.21991 200 C 18 pz Ryd( 3p) 0.00209 0.65767 201 C 18 dxy Ryd( 3d) 0.00069 2.14780 202 C 18 dxz Ryd( 3d) 0.00069 2.06928 203 C 18 dyz Ryd( 3d) 0.00085 1.90762 204 C 18 dx2y2 Ryd( 3d) 0.00084 2.10190 205 C 18 dz2 Ryd( 3d) 0.00043 1.89370 206 H 19 s Val( 1s) 0.73659 -0.01285 207 H 19 s Ryd( 2s) 0.00085 0.50332 208 H 20 s Val( 1s) 0.73290 0.00150 209 H 20 s Ryd( 2s) 0.00066 0.45899 210 H 21 s Val( 1s) 0.73466 0.00017 211 H 21 s Ryd( 2s) 0.00065 0.45874 212 H 22 s Val( 1s) 0.73290 0.00150 213 H 22 s Ryd( 2s) 0.00066 0.45899 214 H 23 s Val( 1s) 0.73659 -0.01285 215 H 23 s Ryd( 2s) 0.00085 0.50332 216 C 24 s Cor( 1s) 2.00000 -10.35133 217 C 24 s Val( 2s) 0.88308 -0.20696 218 C 24 s Ryd( 3s) 0.00071 0.96344 219 C 24 s Ryd( 4s) 0.00007 4.17182 220 C 24 px Val( 2p) 1.08361 -0.18676 221 C 24 px Ryd( 3p) 0.00427 0.91412 222 C 24 py Val( 2p) 1.07217 -0.17127 223 C 24 py Ryd( 3p) 0.00428 1.00329 224 C 24 pz Val( 2p) 1.06136 -0.22847 225 C 24 pz Ryd( 3p) 0.00109 0.68340 226 C 24 dxy Ryd( 3d) 0.00078 2.21940 227 C 24 dxz Ryd( 3d) 0.00055 2.08474 228 C 24 dyz Ryd( 3d) 0.00046 2.00509 229 C 24 dx2y2 Ryd( 3d) 0.00065 2.23599 230 C 24 dz2 Ryd( 3d) 0.00061 1.93941 231 C 25 s Cor( 1s) 2.00000 -10.33948 232 C 25 s Val( 2s) 0.96790 -0.23212 233 C 25 s Ryd( 3s) 0.00069 1.05861 234 C 25 s Ryd( 4s) 0.00006 4.01934 235 C 25 px Val( 2p) 1.01565 -0.16572 236 C 25 px Ryd( 3p) 0.00296 0.62166 237 C 25 py Val( 2p) 1.15322 -0.17962 238 C 25 py Ryd( 3p) 0.00397 0.89623 239 C 25 pz Val( 2p) 1.01858 -0.21991 240 C 25 pz Ryd( 3p) 0.00209 0.65767 241 C 25 dxy Ryd( 3d) 0.00069 2.14780 242 C 25 dxz Ryd( 3d) 0.00069 2.06928 243 C 25 dyz Ryd( 3d) 0.00085 1.90762 244 C 25 dx2y2 Ryd( 3d) 0.00084 2.10190 245 C 25 dz2 Ryd( 3d) 0.00043 1.89370 246 C 26 s Cor( 1s) 2.00000 -10.32674 247 C 26 s Val( 2s) 0.97496 -0.22930 248 C 26 s Ryd( 3s) 0.00059 1.14068 249 C 26 s Ryd( 4s) 0.00005 3.87028 250 C 26 px Val( 2p) 1.15258 -0.19074 251 C 26 px Ryd( 3p) 0.00432 0.87236 252 C 26 py Val( 2p) 1.04744 -0.13564 253 C 26 py Ryd( 3p) 0.00395 0.57142 254 C 26 pz Val( 2p) 1.04024 -0.21177 255 C 26 pz Ryd( 3p) 0.00204 0.63239 256 C 26 dxy Ryd( 3d) 0.00074 2.13245 257 C 26 dxz Ryd( 3d) 0.00085 1.97019 258 C 26 dyz Ryd( 3d) 0.00057 2.00644 259 C 26 dx2y2 Ryd( 3d) 0.00079 2.09457 260 C 26 dz2 Ryd( 3d) 0.00051 1.86889 261 C 27 s Cor( 1s) 2.00000 -10.33622 262 C 27 s Val( 2s) 0.98601 -0.23898 263 C 27 s Ryd( 3s) 0.00044 1.13171 264 C 27 s Ryd( 4s) 0.00005 3.87219 265 C 27 px Val( 2p) 1.05504 -0.16484 266 C 27 px Ryd( 3p) 0.00334 0.66149 267 C 27 py Val( 2p) 1.15881 -0.17324 268 C 27 py Ryd( 3p) 0.00471 0.88513 269 C 27 pz Val( 2p) 0.93772 -0.19986 270 C 27 pz Ryd( 3p) 0.00150 0.52244 271 C 27 dxy Ryd( 3d) 0.00096 2.06652 272 C 27 dxz Ryd( 3d) 0.00061 2.08392 273 C 27 dyz Ryd( 3d) 0.00057 1.92211 274 C 27 dx2y2 Ryd( 3d) 0.00079 2.06020 275 C 27 dz2 Ryd( 3d) 0.00068 1.88858 276 C 28 s Cor( 1s) 2.00000 -10.32674 277 C 28 s Val( 2s) 0.97496 -0.22930 278 C 28 s Ryd( 3s) 0.00059 1.14068 279 C 28 s Ryd( 4s) 0.00005 3.87028 280 C 28 px Val( 2p) 1.05614 -0.16030 281 C 28 px Ryd( 3p) 0.00356 0.61700 282 C 28 py Val( 2p) 1.14388 -0.16607 283 C 28 py Ryd( 3p) 0.00472 0.82677 284 C 28 pz Val( 2p) 1.04024 -0.21177 285 C 28 pz Ryd( 3p) 0.00204 0.63239 286 C 28 dxy Ryd( 3d) 0.00077 2.12582 287 C 28 dxz Ryd( 3d) 0.00067 2.06768 288 C 28 dyz Ryd( 3d) 0.00075 1.90895 289 C 28 dx2y2 Ryd( 3d) 0.00076 2.10121 290 C 28 dz2 Ryd( 3d) 0.00051 1.86889 291 C 29 s Cor( 1s) 2.00000 -10.33948 292 C 29 s Val( 2s) 0.96790 -0.23212 293 C 29 s Ryd( 3s) 0.00069 1.05862 294 C 29 s Ryd( 4s) 0.00006 4.01934 295 C 29 px Val( 2p) 1.13589 -0.20106 296 C 29 px Ryd( 3p) 0.00381 0.89579 297 C 29 py Val( 2p) 1.03298 -0.14428 298 C 29 py Ryd( 3p) 0.00312 0.62210 299 C 29 pz Val( 2p) 1.01858 -0.21991 300 C 29 pz Ryd( 3p) 0.00209 0.65767 301 C 29 dxy Ryd( 3d) 0.00072 2.15068 302 C 29 dxz Ryd( 3d) 0.00088 1.97997 303 C 29 dyz Ryd( 3d) 0.00066 1.99693 304 C 29 dx2y2 Ryd( 3d) 0.00081 2.09902 305 C 29 dz2 Ryd( 3d) 0.00043 1.89370 306 H 30 s Val( 1s) 0.73659 -0.01285 307 H 30 s Ryd( 2s) 0.00085 0.50332 308 H 31 s Val( 1s) 0.73290 0.00150 309 H 31 s Ryd( 2s) 0.00066 0.45899 310 H 32 s Val( 1s) 0.73466 0.00017 311 H 32 s Ryd( 2s) 0.00065 0.45874 312 H 33 s Val( 1s) 0.73290 0.00150 313 H 33 s Ryd( 2s) 0.00066 0.45899 314 H 34 s Val( 1s) 0.73659 -0.01285 315 H 34 s Ryd( 2s) 0.00085 0.50332 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.21619 2.00000 3.76768 0.01613 5.78381 C 2 -0.11370 2.00000 4.10022 0.01349 6.11370 C 3 -0.16862 2.00000 4.15535 0.01328 6.16862 C 4 -0.22963 2.00000 4.21522 0.01441 6.22963 C 5 -0.15123 2.00000 4.13758 0.01366 6.15123 C 6 -0.22963 2.00000 4.21522 0.01441 6.22963 C 7 -0.16862 2.00000 4.15535 0.01328 6.16862 H 8 0.26257 0.00000 0.73659 0.00085 0.73743 H 9 0.26644 0.00000 0.73290 0.00066 0.73356 H 10 0.26468 0.00000 0.73466 0.00065 0.73532 H 11 0.26644 0.00000 0.73290 0.00066 0.73356 H 12 0.26257 0.00000 0.73659 0.00085 0.73743 C 13 -0.11370 2.00000 4.10022 0.01349 6.11370 C 14 -0.16862 2.00000 4.15535 0.01328 6.16862 C 15 -0.22963 2.00000 4.21522 0.01441 6.22963 C 16 -0.15123 2.00000 4.13758 0.01366 6.15123 C 17 -0.22963 2.00000 4.21522 0.01441 6.22963 C 18 -0.16862 2.00000 4.15535 0.01328 6.16862 H 19 0.26257 0.00000 0.73659 0.00085 0.73743 H 20 0.26644 0.00000 0.73290 0.00066 0.73356 H 21 0.26468 0.00000 0.73466 0.00065 0.73532 H 22 0.26644 0.00000 0.73290 0.00066 0.73356 H 23 0.26257 0.00000 0.73659 0.00085 0.73743 C 24 -0.11370 2.00000 4.10022 0.01349 6.11370 C 25 -0.16862 2.00000 4.15535 0.01328 6.16862 C 26 -0.22963 2.00000 4.21522 0.01441 6.22963 C 27 -0.15123 2.00000 4.13758 0.01366 6.15123 C 28 -0.22963 2.00000 4.21522 0.01441 6.22963 C 29 -0.16862 2.00000 4.15535 0.01328 6.16862 H 30 0.26257 0.00000 0.73659 0.00085 0.73743 H 31 0.26644 0.00000 0.73290 0.00066 0.73356 H 32 0.26468 0.00000 0.73466 0.00065 0.73532 H 33 0.26644 0.00000 0.73290 0.00066 0.73356 H 34 0.26257 0.00000 0.73659 0.00085 0.73743 ==================================================================== * Total * 1.00000 37.99993 89.72536 0.27471 128.00000 Natural Population --------------------------------------------------------- Core 37.99993 ( 99.9998% of 38) Valence 89.72536 ( 99.6948% of 90) Natural Minimal Basis 127.72529 ( 99.7854% of 128) Natural Rydberg Basis 0.27471 ( 0.2146% of 128) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.89)2p( 2.88)3p( 0.01) C 2 [core]2s( 0.88)2p( 3.22)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.19)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 5 [core]2s( 0.99)2p( 3.15)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.19)3p( 0.01) H 8 1s( 0.74) H 9 1s( 0.73) H 10 1s( 0.73) H 11 1s( 0.73) H 12 1s( 0.74) C 13 [core]2s( 0.88)2p( 3.22)3p( 0.01) C 14 [core]2s( 0.97)2p( 3.19)3p( 0.01) C 15 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 16 [core]2s( 0.99)2p( 3.15)3p( 0.01) C 17 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 18 [core]2s( 0.97)2p( 3.19)3p( 0.01) H 19 1s( 0.74) H 20 1s( 0.73) H 21 1s( 0.73) H 22 1s( 0.73) H 23 1s( 0.74) C 24 [core]2s( 0.88)2p( 3.22)3p( 0.01) C 25 [core]2s( 0.97)2p( 3.19)3p( 0.01) C 26 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 27 [core]2s( 0.99)2p( 3.15)3p( 0.01) C 28 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 29 [core]2s( 0.97)2p( 3.19)3p( 0.01) H 30 1s( 0.74) H 31 1s( 0.73) H 32 1s( 0.73) H 33 1s( 0.73) H 34 1s( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 118.24746 9.75254 19 36 0 9 9 10 2 2 1.64 122.29473 5.70527 19 42 0 3 3 10 3 2 1.57 122.29473 5.70527 19 42 0 3 3 10 Search terminated after considering 100000 bonding patterns 4 2 1.56 123.62287 4.37713 19 45 0 0 0 10 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 37.99993 (100.000% of 38) Valence Lewis 85.62295 ( 95.137% of 90) ================== ============================= Total Lewis 123.62287 ( 96.580% of 128) ----------------------------------------------------- Valence non-Lewis 4.18948 ( 3.273% of 128) Rydberg non-Lewis 0.18765 ( 0.147% of 128) ================== ============================= Total non-Lewis 4.37713 ( 3.420% of 128) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) C 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) C 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1) C 24 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1) C 25 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) C 26 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) C 27 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 1) C 28 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1) C 29 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.97255) BD ( 1) C 1- C 2 ( 50.40%) 0.7099* C 1 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.05%) 0.0000 0.5772 -0.0009 -0.0002 -0.8163 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0186 -0.0132 ( 49.60%) 0.7043* C 2 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) 0.0000 0.5712 0.0009 0.0003 0.8204 -0.0097 -0.0017 0.0000 -0.0030 0.0000 0.0000 0.0000 -0.0027 0.0204 -0.0123 21. (1.97255) BD ( 1) C 1- C 13 ( 50.40%) 0.7099* C 1 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.05%) 0.0000 0.5772 -0.0009 -0.0002 0.4081 -0.0018 0.7069 -0.0031 0.0000 0.0000 0.0161 0.0003 -0.0002 -0.0093 -0.0132 ( 49.60%) 0.7043* C 13 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) 0.0000 0.5712 0.0009 0.0003 -0.4117 0.0049 -0.7097 0.0084 -0.0030 0.0000 0.0176 -0.0024 0.0014 -0.0102 -0.0123 22. (1.97255) BD ( 1) C 1- C 24 ( 50.40%) 0.7099* C 1 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.05%) 0.0000 0.5772 -0.0009 -0.0002 0.4081 -0.0018 -0.7069 0.0031 0.0000 0.0000 -0.0161 -0.0003 -0.0002 -0.0093 -0.0132 ( 49.60%) 0.7043* C 24 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) 0.0000 0.5712 0.0009 0.0003 -0.4088 0.0048 0.7114 -0.0084 -0.0030 0.0000 -0.0177 0.0024 0.0014 -0.0102 -0.0123 23. (1.97267) BD ( 1) C 2- C 3 ( 51.79%) 0.7197* C 2 s( 33.62%)p 1.97( 66.33%)d 0.00( 0.05%) 0.0000 0.5798 -0.0016 -0.0003 -0.4035 0.0030 -0.6044 -0.0029 0.3675 0.0098 0.0124 -0.0071 -0.0148 -0.0049 -0.0060 ( 48.21%) 0.6943* C 3 s( 34.16%)p 1.93( 65.77%)d 0.00( 0.07%) 0.0000 0.5844 -0.0047 -0.0023 0.4305 0.0165 0.5553 0.0013 -0.4046 0.0045 0.0141 -0.0104 -0.0182 -0.0050 -0.0054 24. (1.97301) BD ( 1) C 2- C 7 ( 51.76%) 0.7195* C 2 s( 33.66%)p 1.97( 66.30%)d 0.00( 0.05%) 0.0000 0.5801 -0.0016 -0.0003 -0.4038 0.0030 0.6240 0.0025 -0.3324 -0.0097 -0.0125 0.0071 -0.0149 -0.0047 -0.0057 ( 48.24%) 0.6945* C 7 s( 34.13%)p 1.93( 65.80%)d 0.00( 0.07%) 0.0000 0.5842 -0.0045 -0.0023 0.4300 0.0164 -0.5365 -0.0015 0.4301 -0.0047 -0.0145 0.0098 -0.0183 -0.0048 -0.0051 25. (1.56177) BD ( 2) C 2- C 7 ( 54.91%) 0.7410* C 2 s( 0.05%)p99.99( 99.94%)d 0.29( 0.01%) 0.0000 0.0213 -0.0017 -0.0001 -0.0190 0.0003 -0.4948 0.0105 -0.8684 -0.0031 0.0041 0.0016 -0.0046 0.0047 0.0082 ( 45.09%) 0.6715* C 7 s( 0.06%)p99.99( 99.90%)d 0.78( 0.04%) 0.0000 0.0223 -0.0073 0.0011 0.0231 0.0038 -0.5986 0.0005 -0.8001 -0.0005 -0.0005 0.0002 0.0071 -0.0098 -0.0168 26. (1.98140) BD ( 1) C 3- C 4 ( 50.56%) 0.7111* C 3 s( 36.11%)p 1.77( 63.83%)d 0.00( 0.06%) 0.0000 0.6007 -0.0129 -0.0006 -0.7979 -0.0159 -0.0040 -0.0283 0.0128 0.0187 -0.0028 0.0010 -0.0031 0.0206 -0.0138 ( 49.44%) 0.7031* C 4 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5939 -0.0105 -0.0001 0.8029 0.0166 -0.0205 -0.0274 0.0047 0.0189 0.0018 -0.0018 -0.0034 0.0218 -0.0142 27. (1.64944) BD ( 2) C 3- C 4 ( 48.49%) 0.6964* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0015 0.0040 -0.0005 -0.0090 -0.0030 -0.5851 0.0047 -0.8105 0.0056 0.0109 0.0162 -0.0039 0.0057 0.0083 ( 51.51%) 0.7177* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 0.0015 -0.0003 -0.0105 -0.0011 -0.5737 0.0064 -0.8187 0.0072 -0.0103 -0.0149 -0.0045 0.0059 0.0111 28. (1.98155) BD ( 1) C 3- H 12 ( 63.21%) 0.7950* C 3 s( 29.65%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 0.5444 0.0136 0.0022 0.4196 -0.0192 -0.5898 0.0068 0.4224 0.0001 -0.0155 0.0117 -0.0183 -0.0042 -0.0038 ( 36.79%) 0.6065* H 12 s(100.00%) 1.0000 0.0019 29. (1.98252) BD ( 1) C 4- C 5 ( 50.12%) 0.7079* C 4 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5896 -0.0080 -0.0008 -0.4187 -0.0376 0.5672 -0.0026 -0.3913 0.0023 -0.0134 0.0091 -0.0185 -0.0060 -0.0047 ( 49.88%) 0.7063* C 5 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5927 -0.0081 -0.0007 0.3845 -0.0216 -0.5848 -0.0246 0.3960 0.0168 -0.0155 0.0106 -0.0166 -0.0029 -0.0060 30. (1.98166) BD ( 1) C 4- H 11 ( 63.38%) 0.7961* C 4 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 0.5465 0.0145 0.0007 -0.4211 0.0077 -0.5892 0.0132 0.4190 -0.0091 0.0151 -0.0109 -0.0177 -0.0047 -0.0046 ( 36.62%) 0.6051* H 11 s(100.00%) 1.0000 0.0016 31. (1.98253) BD ( 1) C 5- C 6 ( 49.88%) 0.7063* C 5 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5927 -0.0081 -0.0007 0.3845 -0.0216 0.5875 0.0246 -0.3919 -0.0168 0.0155 -0.0105 -0.0166 -0.0029 -0.0060 ( 50.12%) 0.7079* C 6 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5896 -0.0079 -0.0008 -0.4188 -0.0376 -0.5658 0.0026 0.3934 -0.0024 0.0134 -0.0090 -0.0185 -0.0060 -0.0047 32. (1.57411) BD ( 2) C 5- C 6 ( 46.78%) 0.6839* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0021 -0.0002 0.0000 0.0030 -0.0005 -0.5577 0.0060 -0.8297 0.0072 -0.0117 -0.0177 -0.0040 0.0051 0.0086 ( 53.22%) 0.7295* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0036 -0.0006 0.0003 0.0029 0.0006 -0.5697 0.0059 -0.8215 0.0093 -0.0035 -0.0040 0.0074 -0.0102 -0.0175 33. (1.98326) BD ( 1) C 5- H 10 ( 63.30%) 0.7956* C 5 s( 29.66%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 0.5444 0.0129 0.0012 -0.8381 0.0174 -0.0007 0.0000 -0.0011 0.0000 0.0000 0.0000 -0.0021 0.0231 -0.0142 ( 36.70%) 0.6058* H 10 s(100.00%) 1.0000 0.0017 34. (1.98137) BD ( 1) C 6- C 7 ( 49.44%) 0.7031* C 6 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5939 -0.0105 -0.0001 0.8029 0.0166 0.0186 0.0274 -0.0074 -0.0189 -0.0018 0.0018 -0.0034 0.0218 -0.0142 ( 50.56%) 0.7111* C 7 s( 36.10%)p 1.77( 63.84%)d 0.00( 0.06%) 0.0000 0.6007 -0.0129 -0.0006 -0.7980 -0.0159 0.0058 0.0283 -0.0105 -0.0187 0.0028 -0.0010 -0.0031 0.0206 -0.0137 35. (1.98163) BD ( 1) C 6- H 9 ( 63.38%) 0.7961* C 6 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 0.5465 0.0145 0.0007 -0.4212 0.0077 0.5946 -0.0133 -0.4114 0.0090 -0.0150 0.0110 -0.0178 -0.0046 -0.0045 ( 36.62%) 0.6051* H 9 s(100.00%) 1.0000 0.0016 36. (1.98151) BD ( 1) C 7- H 8 ( 63.21%) 0.7950* C 7 s( 29.64%)p 2.37( 70.29%)d 0.00( 0.07%) 0.0000 0.5442 0.0137 0.0022 0.4195 -0.0193 0.5937 -0.0068 -0.4172 -0.0001 0.0155 -0.0117 -0.0183 -0.0041 -0.0037 ( 36.79%) 0.6065* H 8 s(100.00%) 1.0000 0.0019 37. (1.97267) BD ( 1) C 13- C 14 ( 51.79%) 0.7197* C 13 s( 33.62%)p 1.97( 66.33%)d 0.00( 0.05%) 0.0000 0.5798 -0.0016 -0.0003 -0.3217 -0.0040 0.6517 -0.0012 0.3675 0.0098 -0.0104 -0.0093 0.0136 -0.0083 -0.0060 ( 48.21%) 0.6943* C 14 s( 34.16%)p 1.93( 65.77%)d 0.00( 0.07%) 0.0000 0.5844 -0.0047 -0.0023 0.2657 -0.0071 -0.6505 -0.0150 -0.4046 0.0045 -0.0114 -0.0106 0.0181 -0.0097 -0.0054 38. (1.97301) BD ( 1) C 13- C 18 ( 51.76%) 0.7195* C 13 s( 33.66%)p 1.97( 66.30%)d 0.00( 0.05%) 0.0000 0.5801 -0.0016 -0.0003 0.7423 0.0007 0.0377 -0.0039 -0.3324 -0.0097 0.0022 -0.0165 0.0013 0.0132 -0.0057 ( 48.24%) 0.6945* C 18 s( 34.13%)p 1.93( 65.80%)d 0.00( 0.07%) 0.0000 0.5842 -0.0045 -0.0023 -0.6796 -0.0095 -0.1041 -0.0135 0.4301 -0.0047 0.0031 -0.0208 0.0007 0.0150 -0.0051 39. (1.56177) BD ( 2) C 13- C 18 ( 54.91%) 0.7410* C 13 s( 0.05%)p99.99( 99.94%)d 0.29( 0.01%) 0.0000 0.0213 -0.0017 -0.0001 -0.4190 0.0090 0.2639 -0.0055 -0.8684 -0.0031 0.0020 -0.0047 0.0009 -0.0060 0.0082 ( 45.09%) 0.6715* C 18 s( 0.06%)p99.99( 99.90%)d 0.78( 0.04%) 0.0000 0.0223 -0.0073 0.0011 -0.5299 -0.0014 0.2793 -0.0035 -0.8001 -0.0005 -0.0083 0.0061 -0.0038 0.0053 -0.0168 40. (1.98140) BD ( 1) C 14- C 15 ( 50.56%) 0.7111* C 14 s( 36.11%)p 1.77( 63.83%)d 0.00( 0.06%) 0.0000 0.6007 -0.0129 -0.0006 0.3955 -0.0166 0.6931 0.0279 0.0128 0.0187 0.0192 -0.0031 0.0007 -0.0079 -0.0138 ( 49.44%) 0.7031* C 15 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5939 -0.0105 -0.0001 -0.4192 -0.0320 -0.6851 -0.0007 0.0047 0.0189 0.0180 -0.0021 0.0032 -0.0124 -0.0142 41. (1.64944) BD ( 2) C 14- C 15 ( 48.49%) 0.6964* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0015 0.0040 -0.0005 -0.5023 0.0055 0.3003 0.0003 -0.8105 0.0056 -0.0005 -0.0114 -0.0121 -0.0123 0.0083 ( 51.51%) 0.7177* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 0.0015 -0.0003 -0.4916 0.0061 0.2959 -0.0022 -0.8187 0.0072 0.0102 0.0036 0.0151 0.0060 0.0111 42. (1.98155) BD ( 1) C 14- H 23 ( 63.21%) 0.7950* C 14 s( 29.65%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 0.5444 0.0136 0.0022 -0.7206 0.0155 -0.0685 0.0133 0.4224 0.0001 0.0041 -0.0217 -0.0010 0.0155 -0.0038 ( 36.79%) 0.6065* H 23 s(100.00%) 1.0000 0.0019 43. (1.98252) BD ( 1) C 15- C 16 ( 50.12%) 0.7079* C 15 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5896 -0.0080 -0.0008 0.7006 0.0165 0.0790 0.0339 -0.3913 0.0023 0.0015 -0.0205 0.0014 0.0146 -0.0047 ( 49.88%) 0.7063* C 16 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5927 -0.0081 -0.0007 -0.6987 -0.0105 -0.0406 0.0310 0.3960 0.0168 0.0052 -0.0197 -0.0008 0.0149 -0.0060 44. (1.98166) BD ( 1) C 15- H 22 ( 63.38%) 0.7961* C 15 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 0.5465 0.0145 0.0007 -0.2997 0.0076 0.6593 -0.0133 0.4190 -0.0091 -0.0116 -0.0099 0.0183 -0.0107 -0.0046 ( 36.62%) 0.6051* H 22 s(100.00%) 1.0000 0.0016 45. (1.98253) BD ( 1) C 16- C 17 ( 49.88%) 0.7063* C 16 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5927 -0.0081 -0.0007 0.3165 0.0321 -0.6267 0.0065 -0.3919 -0.0168 -0.0103 -0.0092 0.0174 -0.0120 -0.0060 ( 50.12%) 0.7079* C 17 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5896 -0.0079 -0.0008 -0.2806 0.0211 0.6455 0.0313 0.3934 -0.0024 -0.0119 -0.0115 0.0171 -0.0086 -0.0047 46. (1.57411) BD ( 2) C 16- C 17 ( 46.78%) 0.6839* C 16 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0021 -0.0002 0.0000 -0.4844 0.0054 0.2763 -0.0026 -0.8297 0.0072 0.0103 0.0054 0.0173 0.0076 0.0086 ( 53.22%) 0.7295* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0036 -0.0006 0.0003 -0.4948 0.0048 0.2823 -0.0034 -0.8215 0.0093 -0.0071 0.0085 -0.0002 0.0081 -0.0175 47. (1.98326) BD ( 1) C 16- H 21 ( 63.30%) 0.7956* C 16 s( 29.66%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 0.5444 0.0129 0.0012 0.4184 -0.0087 0.7262 -0.0151 -0.0011 0.0000 0.0200 -0.0018 0.0011 -0.0115 -0.0142 ( 36.70%) 0.6058* H 21 s(100.00%) 1.0000 0.0017 48. (1.98137) BD ( 1) C 17- C 18 ( 49.44%) 0.7031* C 17 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5939 -0.0105 -0.0001 -0.3854 0.0154 -0.7047 -0.0280 -0.0074 -0.0189 0.0197 -0.0038 0.0001 -0.0093 -0.0142 ( 50.56%) 0.7111* C 18 s( 36.10%)p 1.77( 63.84%)d 0.00( 0.06%) 0.0000 0.6007 -0.0129 -0.0006 0.4040 0.0325 0.6882 -0.0004 -0.0105 -0.0187 0.0164 -0.0022 0.0024 -0.0127 -0.0137 49. (1.98163) BD ( 1) C 17- H 20 ( 63.38%) 0.7961* C 17 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 0.5465 0.0145 0.0007 0.7255 -0.0153 0.0675 0.0000 -0.4114 0.0090 0.0035 -0.0209 -0.0006 0.0153 -0.0045 ( 36.62%) 0.6051* H 20 s(100.00%) 1.0000 0.0016 50. (1.98151) BD ( 1) C 18- H 19 ( 63.21%) 0.7950* C 18 s( 29.64%)p 2.37( 70.29%)d 0.00( 0.07%) 0.0000 0.5442 0.0137 0.0022 0.3044 0.0038 -0.6601 0.0201 -0.4172 -0.0001 -0.0114 -0.0100 0.0193 -0.0114 -0.0037 ( 36.79%) 0.6065* H 19 s(100.00%) 1.0000 0.0019 51. (1.97267) BD ( 1) C 24- C 25 ( 51.79%) 0.7197* C 24 s( 33.62%)p 1.97( 66.33%)d 0.00( 0.05%) 0.0000 0.5798 -0.0016 -0.0003 0.7252 0.0010 -0.0472 0.0041 0.3675 0.0098 -0.0020 0.0164 0.0012 0.0131 -0.0060 ( 48.21%) 0.6943* C 25 s( 34.16%)p 1.93( 65.77%)d 0.00( 0.07%) 0.0000 0.5844 -0.0047 -0.0023 -0.6962 -0.0094 0.0951 0.0136 -0.4046 0.0045 -0.0027 0.0210 0.0001 0.0147 -0.0054 52. (1.97301) BD ( 1) C 24- C 29 ( 51.76%) 0.7195* C 24 s( 33.66%)p 1.97( 66.30%)d 0.00( 0.05%) 0.0000 0.5801 -0.0016 -0.0003 -0.3385 -0.0037 -0.6617 0.0014 -0.3324 -0.0097 0.0104 0.0094 0.0136 -0.0085 -0.0057 ( 48.24%) 0.6945* C 29 s( 34.13%)p 1.93( 65.80%)d 0.00( 0.07%) 0.0000 0.5842 -0.0045 -0.0023 0.2496 -0.0069 0.6406 0.0150 0.4301 -0.0047 0.0114 0.0110 0.0177 -0.0102 -0.0051 53. (1.56177) BD ( 2) C 24- C 29 ( 54.91%) 0.7410* C 24 s( 0.05%)p99.99( 99.94%)d 0.29( 0.01%) 0.0000 0.0213 -0.0017 -0.0001 0.4380 -0.0093 0.2309 -0.0050 -0.8684 -0.0031 -0.0062 0.0032 0.0036 0.0012 0.0082 ( 45.09%) 0.6715* C 29 s( 0.06%)p99.99( 99.90%)d 0.78( 0.04%) 0.0000 0.0223 -0.0073 0.0011 0.5068 -0.0023 0.3193 0.0030 -0.8001 -0.0005 0.0087 -0.0063 -0.0034 0.0045 -0.0168 54. (1.98140) BD ( 1) C 25- C 26 ( 50.56%) 0.7111* C 25 s( 36.11%)p 1.77( 63.83%)d 0.00( 0.06%) 0.0000 0.6007 -0.0129 -0.0006 0.4025 0.0325 -0.6890 0.0004 0.0128 0.0187 -0.0164 0.0022 0.0024 -0.0127 -0.0138 ( 49.44%) 0.7031* C 26 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5939 -0.0105 -0.0001 -0.3837 0.0154 0.7056 0.0280 0.0047 0.0189 -0.0198 0.0038 0.0002 -0.0094 -0.0142 55. (1.64944) BD ( 2) C 25- C 26 ( 48.49%) 0.6964* C 25 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0015 0.0040 -0.0005 0.5112 -0.0026 0.2848 -0.0049 -0.8105 0.0056 -0.0104 -0.0048 0.0159 0.0066 0.0083 ( 51.51%) 0.7177* C 26 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 0.0015 -0.0003 0.5020 -0.0049 0.2777 -0.0042 -0.8187 0.0072 0.0001 0.0113 -0.0107 -0.0119 0.0111 56. (1.98155) BD ( 1) C 25- H 34 ( 63.21%) 0.7950* C 25 s( 29.65%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 0.5444 0.0136 0.0022 0.3009 0.0037 0.6583 -0.0200 0.4224 0.0001 0.0114 0.0100 0.0193 -0.0113 -0.0038 ( 36.79%) 0.6065* H 34 s(100.00%) 1.0000 0.0019 57. (1.98252) BD ( 1) C 26- C 27 ( 50.12%) 0.7079* C 26 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5896 -0.0080 -0.0008 -0.2819 0.0211 -0.6463 -0.0312 -0.3913 0.0023 0.0119 0.0115 0.0171 -0.0086 -0.0047 ( 49.88%) 0.7063* C 27 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5927 -0.0081 -0.0007 0.3142 0.0321 0.6254 -0.0064 0.3960 0.0168 0.0103 0.0091 0.0174 -0.0119 -0.0060 58. (1.98166) BD ( 1) C 26- H 33 ( 63.38%) 0.7961* C 26 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 0.5465 0.0145 0.0007 0.7208 -0.0153 -0.0701 0.0000 0.4190 -0.0091 -0.0035 0.0208 -0.0006 0.0154 -0.0046 ( 36.62%) 0.6051* H 33 s(100.00%) 1.0000 0.0016 59. (1.98253) BD ( 1) C 27- C 28 ( 49.88%) 0.7063* C 27 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5927 -0.0081 -0.0007 -0.7010 -0.0105 0.0393 -0.0310 -0.3919 -0.0168 -0.0053 0.0196 -0.0008 0.0149 -0.0060 ( 50.12%) 0.7079* C 28 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5896 -0.0079 -0.0008 0.6993 0.0165 -0.0798 -0.0339 0.3934 -0.0024 -0.0015 0.0205 0.0014 0.0146 -0.0047 60. (1.57411) BD ( 2) C 27- C 28 ( 46.78%) 0.6839* C 27 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0021 -0.0002 0.0000 0.4815 -0.0049 0.2814 -0.0034 -0.8297 0.0072 0.0014 0.0123 -0.0133 -0.0127 0.0086 ( 53.22%) 0.7295* C 28 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0036 -0.0006 0.0003 0.4919 -0.0053 0.2873 -0.0024 -0.8215 0.0093 0.0106 -0.0044 -0.0072 0.0021 -0.0175 61. (1.98326) BD ( 1) C 27- H 32 ( 63.30%) 0.7956* C 27 s( 29.66%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 0.5444 0.0129 0.0012 0.4197 -0.0087 -0.7254 0.0151 -0.0011 0.0000 -0.0200 0.0018 0.0010 -0.0116 -0.0142 ( 36.70%) 0.6058* H 32 s(100.00%) 1.0000 0.0017 62. (1.98137) BD ( 1) C 28- C 29 ( 49.44%) 0.7031* C 28 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5939 -0.0105 -0.0001 -0.4176 -0.0320 0.6861 0.0007 -0.0074 -0.0189 -0.0180 0.0020 0.0032 -0.0124 -0.0142 ( 50.56%) 0.7111* C 29 s( 36.10%)p 1.77( 63.84%)d 0.00( 0.06%) 0.0000 0.6007 -0.0129 -0.0006 0.3940 -0.0165 -0.6940 -0.0279 -0.0105 -0.0187 -0.0193 0.0032 0.0007 -0.0079 -0.0137 63. (1.98163) BD ( 1) C 28- H 31 ( 63.38%) 0.7961* C 28 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 0.5465 0.0145 0.0007 -0.3043 0.0077 -0.6620 0.0133 -0.4114 0.0090 0.0115 0.0099 0.0184 -0.0107 -0.0045 ( 36.62%) 0.6051* H 31 s(100.00%) 1.0000 0.0016 64. (1.98151) BD ( 1) C 29- H 30 ( 63.21%) 0.7950* C 29 s( 29.64%)p 2.37( 70.29%)d 0.00( 0.07%) 0.0000 0.5442 0.0137 0.0022 -0.7239 0.0155 0.0664 -0.0133 -0.4172 -0.0001 -0.0042 0.0217 -0.0010 0.0155 -0.0037 ( 36.79%) 0.6065* H 30 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 65. (0.74526) LV ( 1) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 66. (0.02799) BD*( 1) C 1- C 2 ( 49.60%) 0.7043* C 1 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.05%) 0.0000 0.5772 -0.0009 -0.0002 -0.8163 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0186 -0.0132 ( 50.40%) -0.7099* C 2 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) 0.0000 0.5712 0.0009 0.0003 0.8204 -0.0097 -0.0017 0.0000 -0.0030 0.0000 0.0000 0.0000 -0.0027 0.0204 -0.0123 67. (0.02799) BD*( 1) C 1- C 13 ( 49.60%) 0.7043* C 1 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.05%) 0.0000 0.5772 -0.0009 -0.0002 0.4081 -0.0018 0.7069 -0.0031 0.0000 0.0000 0.0161 0.0003 -0.0002 -0.0093 -0.0132 ( 50.40%) -0.7099* C 13 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) 0.0000 0.5712 0.0009 0.0003 -0.4117 0.0049 -0.7097 0.0084 -0.0030 0.0000 0.0176 -0.0024 0.0014 -0.0102 -0.0123 68. (0.02799) BD*( 1) C 1- C 24 ( 49.60%) 0.7043* C 1 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.05%) 0.0000 0.5772 -0.0009 -0.0002 0.4081 -0.0018 -0.7069 0.0031 0.0000 0.0000 -0.0161 -0.0003 -0.0002 -0.0093 -0.0132 ( 50.40%) -0.7099* C 24 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) 0.0000 0.5712 0.0009 0.0003 -0.4088 0.0048 0.7114 -0.0084 -0.0030 0.0000 -0.0177 0.0024 0.0014 -0.0102 -0.0123 69. (0.02288) BD*( 1) C 2- C 3 ( 48.21%) 0.6943* C 2 s( 33.62%)p 1.97( 66.33%)d 0.00( 0.05%) 0.0000 -0.5798 0.0016 0.0003 0.4035 -0.0030 0.6044 0.0029 -0.3675 -0.0098 -0.0124 0.0071 0.0148 0.0049 0.0060 ( 51.79%) -0.7197* C 3 s( 34.16%)p 1.93( 65.77%)d 0.00( 0.07%) 0.0000 -0.5844 0.0047 0.0023 -0.4305 -0.0165 -0.5553 -0.0013 0.4046 -0.0045 -0.0141 0.0104 0.0182 0.0050 0.0054 70. (0.02333) BD*( 1) C 2- C 7 ( 48.24%) 0.6945* C 2 s( 33.66%)p 1.97( 66.30%)d 0.00( 0.05%) 0.0000 -0.5801 0.0016 0.0003 0.4038 -0.0030 -0.6240 -0.0025 0.3324 0.0097 0.0125 -0.0071 0.0149 0.0047 0.0057 ( 51.76%) -0.7195* C 7 s( 34.13%)p 1.93( 65.80%)d 0.00( 0.07%) 0.0000 -0.5842 0.0045 0.0023 -0.4300 -0.0164 0.5365 0.0015 -0.4301 0.0047 0.0145 -0.0098 0.0183 0.0048 0.0051 71. (0.41342) BD*( 2) C 2- C 7 ( 45.09%) 0.6715* C 2 s( 0.05%)p99.99( 99.94%)d 0.29( 0.01%) 0.0000 -0.0213 0.0017 0.0001 0.0190 -0.0003 0.4948 -0.0105 0.8684 0.0031 -0.0041 -0.0016 0.0046 -0.0047 -0.0082 ( 54.91%) -0.7410* C 7 s( 0.06%)p99.99( 99.90%)d 0.78( 0.04%) 0.0000 -0.0223 0.0073 -0.0011 -0.0231 -0.0038 0.5986 -0.0005 0.8001 0.0005 0.0005 -0.0002 -0.0071 0.0098 0.0168 72. (0.01272) BD*( 1) C 3- C 4 ( 49.44%) 0.7031* C 3 s( 36.11%)p 1.77( 63.83%)d 0.00( 0.06%) 0.0000 0.6007 -0.0129 -0.0006 -0.7979 -0.0159 -0.0040 -0.0283 0.0128 0.0187 -0.0028 0.0010 -0.0031 0.0206 -0.0138 ( 50.56%) -0.7111* C 4 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5939 -0.0105 -0.0001 0.8029 0.0166 -0.0205 -0.0274 0.0047 0.0189 0.0018 -0.0018 -0.0034 0.0218 -0.0142 73. (0.25716) BD*( 2) C 3- C 4 ( 51.51%) 0.7177* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0015 0.0040 -0.0005 -0.0090 -0.0030 -0.5851 0.0047 -0.8105 0.0056 0.0109 0.0162 -0.0039 0.0057 0.0083 ( 48.49%) -0.6964* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 0.0015 -0.0003 -0.0105 -0.0011 -0.5737 0.0064 -0.8187 0.0072 -0.0103 -0.0149 -0.0045 0.0059 0.0111 74. (0.01198) BD*( 1) C 3- H 12 ( 36.79%) 0.6065* C 3 s( 29.65%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 -0.5444 -0.0136 -0.0022 -0.4196 0.0192 0.5898 -0.0068 -0.4224 -0.0001 0.0155 -0.0117 0.0183 0.0042 0.0038 ( 63.21%) -0.7950* H 12 s(100.00%) -1.0000 -0.0019 75. (0.01407) BD*( 1) C 4- C 5 ( 49.88%) 0.7063* C 4 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 -0.5896 0.0080 0.0008 0.4187 0.0376 -0.5672 0.0026 0.3913 -0.0023 0.0134 -0.0091 0.0185 0.0060 0.0047 ( 50.12%) -0.7079* C 5 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 -0.5927 0.0081 0.0007 -0.3845 0.0216 0.5848 0.0246 -0.3960 -0.0168 0.0155 -0.0106 0.0166 0.0029 0.0060 76. (0.01148) BD*( 1) C 4- H 11 ( 36.62%) 0.6051* C 4 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 -0.5465 -0.0145 -0.0007 0.4211 -0.0077 0.5892 -0.0132 -0.4190 0.0091 -0.0151 0.0109 0.0177 0.0047 0.0046 ( 63.38%) -0.7961* H 11 s(100.00%) -1.0000 -0.0016 77. (0.01408) BD*( 1) C 5- C 6 ( 50.12%) 0.7079* C 5 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5927 -0.0081 -0.0007 0.3845 -0.0216 0.5875 0.0246 -0.3919 -0.0168 0.0155 -0.0105 -0.0166 -0.0029 -0.0060 ( 49.88%) -0.7063* C 6 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5896 -0.0079 -0.0008 -0.4188 -0.0376 -0.5658 0.0026 0.3934 -0.0024 0.0134 -0.0090 -0.0185 -0.0060 -0.0047 78. (0.29184) BD*( 2) C 5- C 6 ( 53.22%) 0.7295* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0021 0.0002 0.0000 -0.0030 0.0005 0.5577 -0.0060 0.8297 -0.0072 0.0117 0.0177 0.0040 -0.0051 -0.0086 ( 46.78%) -0.6839* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0036 0.0006 -0.0003 -0.0029 -0.0006 0.5697 -0.0059 0.8215 -0.0093 0.0035 0.0040 -0.0074 0.0102 0.0175 79. (0.01085) BD*( 1) C 5- H 10 ( 36.70%) 0.6058* C 5 s( 29.66%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 -0.5444 -0.0129 -0.0012 0.8381 -0.0174 0.0007 0.0000 0.0011 0.0000 0.0000 0.0000 0.0021 -0.0231 0.0142 ( 63.30%) -0.7956* H 10 s(100.00%) -1.0000 -0.0017 80. (0.01274) BD*( 1) C 6- C 7 ( 50.56%) 0.7111* C 6 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 -0.5939 0.0105 0.0001 -0.8029 -0.0166 -0.0186 -0.0274 0.0074 0.0189 0.0018 -0.0018 0.0034 -0.0218 0.0142 ( 49.44%) -0.7031* C 7 s( 36.10%)p 1.77( 63.84%)d 0.00( 0.06%) 0.0000 -0.6007 0.0129 0.0006 0.7980 0.0159 -0.0058 -0.0283 0.0105 0.0187 -0.0028 0.0010 0.0031 -0.0206 0.0137 81. (0.01150) BD*( 1) C 6- H 9 ( 36.62%) 0.6051* C 6 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 -0.5465 -0.0145 -0.0007 0.4212 -0.0077 -0.5946 0.0133 0.4114 -0.0090 0.0150 -0.0110 0.0178 0.0046 0.0045 ( 63.38%) -0.7961* H 9 s(100.00%) -1.0000 -0.0016 82. (0.01202) BD*( 1) C 7- H 8 ( 36.79%) 0.6065* C 7 s( 29.64%)p 2.37( 70.29%)d 0.00( 0.07%) 0.0000 -0.5442 -0.0137 -0.0022 -0.4195 0.0193 -0.5937 0.0068 0.4172 0.0001 -0.0155 0.0117 0.0183 0.0041 0.0037 ( 63.21%) -0.7950* H 8 s(100.00%) -1.0000 -0.0019 83. (0.02288) BD*( 1) C 13- C 14 ( 48.21%) 0.6943* C 13 s( 33.62%)p 1.97( 66.33%)d 0.00( 0.05%) 0.0000 -0.5798 0.0016 0.0003 0.3217 0.0040 -0.6517 0.0012 -0.3675 -0.0098 0.0104 0.0093 -0.0136 0.0083 0.0060 ( 51.79%) -0.7197* C 14 s( 34.16%)p 1.93( 65.77%)d 0.00( 0.07%) 0.0000 -0.5844 0.0047 0.0023 -0.2657 0.0071 0.6505 0.0150 0.4046 -0.0045 0.0114 0.0106 -0.0181 0.0097 0.0054 84. (0.02333) BD*( 1) C 13- C 18 ( 48.24%) 0.6945* C 13 s( 33.66%)p 1.97( 66.30%)d 0.00( 0.05%) 0.0000 -0.5801 0.0016 0.0003 -0.7423 -0.0007 -0.0377 0.0039 0.3324 0.0097 -0.0022 0.0165 -0.0013 -0.0132 0.0057 ( 51.76%) -0.7195* C 18 s( 34.13%)p 1.93( 65.80%)d 0.00( 0.07%) 0.0000 -0.5842 0.0045 0.0023 0.6796 0.0095 0.1041 0.0135 -0.4301 0.0047 -0.0031 0.0208 -0.0007 -0.0150 0.0051 85. (0.41342) BD*( 2) C 13- C 18 ( 45.09%) 0.6715* C 13 s( 0.05%)p99.99( 99.94%)d 0.29( 0.01%) 0.0000 -0.0213 0.0017 0.0001 0.4190 -0.0090 -0.2639 0.0055 0.8684 0.0031 -0.0020 0.0047 -0.0009 0.0060 -0.0082 ( 54.91%) -0.7410* C 18 s( 0.06%)p99.99( 99.90%)d 0.78( 0.04%) 0.0000 -0.0223 0.0073 -0.0011 0.5299 0.0014 -0.2793 0.0035 0.8001 0.0005 0.0083 -0.0061 0.0038 -0.0053 0.0168 86. (0.01272) BD*( 1) C 14- C 15 ( 49.44%) 0.7031* C 14 s( 36.11%)p 1.77( 63.83%)d 0.00( 0.06%) 0.0000 0.6007 -0.0129 -0.0006 0.3955 -0.0166 0.6931 0.0279 0.0128 0.0187 0.0192 -0.0031 0.0007 -0.0079 -0.0138 ( 50.56%) -0.7111* C 15 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5939 -0.0105 -0.0001 -0.4192 -0.0320 -0.6851 -0.0007 0.0047 0.0189 0.0180 -0.0021 0.0032 -0.0124 -0.0142 87. (0.25716) BD*( 2) C 14- C 15 ( 51.51%) 0.7177* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0015 0.0040 -0.0005 -0.5023 0.0055 0.3003 0.0003 -0.8105 0.0056 -0.0005 -0.0114 -0.0121 -0.0123 0.0083 ( 48.49%) -0.6964* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 0.0015 -0.0003 -0.4916 0.0061 0.2959 -0.0022 -0.8187 0.0072 0.0102 0.0036 0.0151 0.0060 0.0111 88. (0.01198) BD*( 1) C 14- H 23 ( 36.79%) 0.6065* C 14 s( 29.65%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 -0.5444 -0.0136 -0.0022 0.7206 -0.0155 0.0685 -0.0133 -0.4224 -0.0001 -0.0041 0.0217 0.0010 -0.0155 0.0038 ( 63.21%) -0.7950* H 23 s(100.00%) -1.0000 -0.0019 89. (0.01407) BD*( 1) C 15- C 16 ( 49.88%) 0.7063* C 15 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 -0.5896 0.0080 0.0008 -0.7006 -0.0165 -0.0790 -0.0339 0.3913 -0.0023 -0.0015 0.0205 -0.0014 -0.0146 0.0047 ( 50.12%) -0.7079* C 16 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 -0.5927 0.0081 0.0007 0.6987 0.0105 0.0406 -0.0310 -0.3960 -0.0168 -0.0052 0.0197 0.0008 -0.0149 0.0060 90. (0.01148) BD*( 1) C 15- H 22 ( 36.62%) 0.6051* C 15 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 -0.5465 -0.0145 -0.0007 0.2997 -0.0076 -0.6593 0.0133 -0.4190 0.0091 0.0116 0.0099 -0.0183 0.0107 0.0046 ( 63.38%) -0.7961* H 22 s(100.00%) -1.0000 -0.0016 91. (0.01408) BD*( 1) C 16- C 17 ( 50.12%) 0.7079* C 16 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5927 -0.0081 -0.0007 0.3165 0.0321 -0.6267 0.0065 -0.3919 -0.0168 -0.0103 -0.0092 0.0174 -0.0120 -0.0060 ( 49.88%) -0.7063* C 17 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5896 -0.0079 -0.0008 -0.2806 0.0211 0.6455 0.0313 0.3934 -0.0024 -0.0119 -0.0115 0.0171 -0.0086 -0.0047 92. (0.29184) BD*( 2) C 16- C 17 ( 53.22%) 0.7295* C 16 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0021 0.0002 0.0000 0.4844 -0.0054 -0.2763 0.0026 0.8297 -0.0072 -0.0103 -0.0054 -0.0173 -0.0076 -0.0086 ( 46.78%) -0.6839* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0036 0.0006 -0.0003 0.4948 -0.0048 -0.2823 0.0034 0.8215 -0.0093 0.0071 -0.0085 0.0002 -0.0081 0.0175 93. (0.01085) BD*( 1) C 16- H 21 ( 36.70%) 0.6058* C 16 s( 29.66%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 -0.5444 -0.0129 -0.0012 -0.4184 0.0087 -0.7262 0.0151 0.0011 0.0000 -0.0200 0.0018 -0.0011 0.0115 0.0142 ( 63.30%) -0.7956* H 21 s(100.00%) -1.0000 -0.0017 94. (0.01274) BD*( 1) C 17- C 18 ( 50.56%) 0.7111* C 17 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 -0.5939 0.0105 0.0001 0.3854 -0.0154 0.7047 0.0280 0.0074 0.0189 -0.0197 0.0038 -0.0001 0.0093 0.0142 ( 49.44%) -0.7031* C 18 s( 36.10%)p 1.77( 63.84%)d 0.00( 0.06%) 0.0000 -0.6007 0.0129 0.0006 -0.4040 -0.0325 -0.6882 0.0004 0.0105 0.0187 -0.0164 0.0022 -0.0024 0.0127 0.0137 95. (0.01150) BD*( 1) C 17- H 20 ( 36.62%) 0.6051* C 17 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 -0.5465 -0.0145 -0.0007 -0.7255 0.0153 -0.0675 0.0000 0.4114 -0.0090 -0.0035 0.0209 0.0006 -0.0153 0.0045 ( 63.38%) -0.7961* H 20 s(100.00%) -1.0000 -0.0016 96. (0.01202) BD*( 1) C 18- H 19 ( 36.79%) 0.6065* C 18 s( 29.64%)p 2.37( 70.29%)d 0.00( 0.07%) 0.0000 -0.5442 -0.0137 -0.0022 -0.3044 -0.0038 0.6601 -0.0201 0.4172 0.0001 0.0114 0.0100 -0.0193 0.0114 0.0037 ( 63.21%) -0.7950* H 19 s(100.00%) -1.0000 -0.0019 97. (0.02288) BD*( 1) C 24- C 25 ( 48.21%) 0.6943* C 24 s( 33.62%)p 1.97( 66.33%)d 0.00( 0.05%) 0.0000 -0.5798 0.0016 0.0003 -0.7252 -0.0010 0.0472 -0.0041 -0.3675 -0.0098 0.0020 -0.0164 -0.0012 -0.0131 0.0060 ( 51.79%) -0.7197* C 25 s( 34.16%)p 1.93( 65.77%)d 0.00( 0.07%) 0.0000 -0.5844 0.0047 0.0023 0.6962 0.0094 -0.0951 -0.0136 0.4046 -0.0045 0.0027 -0.0210 -0.0001 -0.0147 0.0054 98. (0.02333) BD*( 1) C 24- C 29 ( 48.24%) 0.6945* C 24 s( 33.66%)p 1.97( 66.30%)d 0.00( 0.05%) 0.0000 -0.5801 0.0016 0.0003 0.3385 0.0037 0.6617 -0.0014 0.3324 0.0097 -0.0104 -0.0094 -0.0136 0.0085 0.0057 ( 51.76%) -0.7195* C 29 s( 34.13%)p 1.93( 65.80%)d 0.00( 0.07%) 0.0000 -0.5842 0.0045 0.0023 -0.2496 0.0069 -0.6406 -0.0150 -0.4301 0.0047 -0.0114 -0.0110 -0.0177 0.0102 0.0051 99. (0.41342) BD*( 2) C 24- C 29 ( 45.09%) 0.6715* C 24 s( 0.05%)p99.99( 99.94%)d 0.29( 0.01%) 0.0000 -0.0213 0.0017 0.0001 -0.4380 0.0093 -0.2309 0.0050 0.8684 0.0031 0.0062 -0.0032 -0.0036 -0.0012 -0.0082 ( 54.91%) -0.7410* C 29 s( 0.06%)p99.99( 99.90%)d 0.78( 0.04%) 0.0000 -0.0223 0.0073 -0.0011 -0.5068 0.0023 -0.3193 -0.0030 0.8001 0.0005 -0.0087 0.0063 0.0034 -0.0045 0.0168 100. (0.01272) BD*( 1) C 25- C 26 ( 49.44%) 0.7031* C 25 s( 36.11%)p 1.77( 63.83%)d 0.00( 0.06%) 0.0000 0.6007 -0.0129 -0.0006 0.4025 0.0325 -0.6890 0.0004 0.0128 0.0187 -0.0164 0.0022 0.0024 -0.0127 -0.0138 ( 50.56%) -0.7111* C 26 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5939 -0.0105 -0.0001 -0.3837 0.0154 0.7056 0.0280 0.0047 0.0189 -0.0198 0.0038 0.0002 -0.0094 -0.0142 101. (0.25716) BD*( 2) C 25- C 26 ( 51.51%) 0.7177* C 25 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0015 0.0040 -0.0005 0.5112 -0.0026 0.2848 -0.0049 -0.8105 0.0056 -0.0104 -0.0048 0.0159 0.0066 0.0083 ( 48.49%) -0.6964* C 26 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 0.0015 -0.0003 0.5020 -0.0049 0.2777 -0.0042 -0.8187 0.0072 0.0001 0.0113 -0.0107 -0.0119 0.0111 102. (0.01198) BD*( 1) C 25- H 34 ( 36.79%) 0.6065* C 25 s( 29.65%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 -0.5444 -0.0136 -0.0022 -0.3009 -0.0037 -0.6583 0.0200 -0.4224 -0.0001 -0.0114 -0.0100 -0.0193 0.0113 0.0038 ( 63.21%) -0.7950* H 34 s(100.00%) -1.0000 -0.0019 103. (0.01407) BD*( 1) C 26- C 27 ( 49.88%) 0.7063* C 26 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 -0.5896 0.0080 0.0008 0.2819 -0.0211 0.6463 0.0312 0.3913 -0.0023 -0.0119 -0.0115 -0.0171 0.0086 0.0047 ( 50.12%) -0.7079* C 27 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 -0.5927 0.0081 0.0007 -0.3142 -0.0321 -0.6254 0.0064 -0.3960 -0.0168 -0.0103 -0.0091 -0.0174 0.0119 0.0060 104. (0.01148) BD*( 1) C 26- H 33 ( 36.62%) 0.6051* C 26 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 -0.5465 -0.0145 -0.0007 -0.7208 0.0153 0.0701 0.0000 -0.4190 0.0091 0.0035 -0.0208 0.0006 -0.0154 0.0046 ( 63.38%) -0.7961* H 33 s(100.00%) -1.0000 -0.0016 105. (0.01408) BD*( 1) C 27- C 28 ( 50.12%) 0.7079* C 27 s( 35.14%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5927 -0.0081 -0.0007 -0.7010 -0.0105 0.0393 -0.0310 -0.3919 -0.0168 -0.0053 0.0196 -0.0008 0.0149 -0.0060 ( 49.88%) -0.7063* C 28 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5896 -0.0079 -0.0008 0.6993 0.0165 -0.0798 -0.0339 0.3934 -0.0024 -0.0015 0.0205 0.0014 0.0146 -0.0047 106. (0.29184) BD*( 2) C 27- C 28 ( 53.22%) 0.7295* C 27 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0021 0.0002 0.0000 -0.4815 0.0049 -0.2814 0.0034 0.8297 -0.0072 -0.0014 -0.0123 0.0133 0.0127 -0.0086 ( 46.78%) -0.6839* C 28 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0036 0.0006 -0.0003 -0.4919 0.0053 -0.2873 0.0024 0.8215 -0.0093 -0.0106 0.0044 0.0072 -0.0021 0.0175 107. (0.01085) BD*( 1) C 27- H 32 ( 36.70%) 0.6058* C 27 s( 29.66%)p 2.37( 70.27%)d 0.00( 0.07%) 0.0000 -0.5444 -0.0129 -0.0012 -0.4197 0.0087 0.7254 -0.0151 0.0011 0.0000 0.0200 -0.0018 -0.0010 0.0116 0.0142 ( 63.30%) -0.7956* H 32 s(100.00%) -1.0000 -0.0017 108. (0.01274) BD*( 1) C 28- C 29 ( 50.56%) 0.7111* C 28 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 -0.5939 0.0105 0.0001 0.4176 0.0320 -0.6861 -0.0007 0.0074 0.0189 0.0180 -0.0020 -0.0032 0.0124 0.0142 ( 49.44%) -0.7031* C 29 s( 36.10%)p 1.77( 63.84%)d 0.00( 0.06%) 0.0000 -0.6007 0.0129 0.0006 -0.3940 0.0165 0.6940 0.0279 0.0105 0.0187 0.0193 -0.0032 -0.0007 0.0079 0.0137 109. (0.01150) BD*( 1) C 28- H 31 ( 36.62%) 0.6051* C 28 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 -0.5465 -0.0145 -0.0007 0.3043 -0.0077 0.6620 -0.0133 0.4114 -0.0090 -0.0115 -0.0099 -0.0184 0.0107 0.0045 ( 63.38%) -0.7961* H 31 s(100.00%) -1.0000 -0.0016 110. (0.01202) BD*( 1) C 29- H 30 ( 36.79%) 0.6065* C 29 s( 29.64%)p 2.37( 70.29%)d 0.00( 0.07%) 0.0000 -0.5442 -0.0137 -0.0022 0.7239 -0.0155 -0.0664 0.0133 0.4172 0.0001 0.0042 -0.0217 0.0010 -0.0155 0.0037 ( 63.21%) -0.7950* H 30 s(100.00%) -1.0000 -0.0019 111. (0.00506) RY ( 1) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 112. (0.00371) RY ( 2) C 1 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 0.0000 0.0000 0.0000 0.0000 0.0086 0.9198 0.0027 0.2844 0.0000 0.0000 -0.0636 0.0483 -0.1564 0.2056 0.0000 113. (0.00371) RY ( 3) C 1 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.2844 0.0086 0.9198 0.0000 0.0000 -0.2056 0.1564 0.0483 -0.0636 0.0000 114. (0.00075) RY ( 4) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.0026 0.0000 0.0000 0.6122 0.7906 0.0000 0.0000 0.0000 115. (0.00075) RY ( 5) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0143 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7906 0.6122 0.0000 116. (0.00039) RY ( 6) C 1 s( 99.42%)p 0.00( 0.00%)d 0.01( 0.58%) 0.0000 0.0034 0.9971 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0765 117. (0.00007) RY ( 7) C 1 s( 99.08%)p 0.00( 0.00%)d 0.01( 0.92%) 118. (0.00005) RY ( 8) C 1 s( 0.00%)p 1.00( 7.34%)d12.62( 92.66%) 119. (0.00005) RY ( 9) C 1 s( 0.00%)p 1.00( 7.34%)d12.62( 92.66%) 120. (0.00002) RY (10) C 1 s( 1.56%)p 0.00( 0.00%)d63.18( 98.44%) 121. (0.00469) RY ( 1) C 2 s( 2.69%)p33.54( 90.07%)d 2.70( 7.24%) 0.0000 0.0027 0.1638 0.0041 0.0159 0.9489 -0.0001 -0.0011 -0.0003 0.0003 -0.0002 -0.0001 -0.1046 -0.2359 0.0764 122. (0.00440) RY ( 2) C 2 s( 0.00%)p 1.00( 96.75%)d 0.03( 3.25%) 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0013 -0.0034 -0.9688 -0.0113 0.1699 -0.1782 0.0265 0.0016 -0.0015 -0.0032 123. (0.00085) RY ( 3) C 2 s( 0.04%)p99.99( 91.20%)d99.99( 8.76%) 0.0000 0.0000 0.0191 0.0004 0.0000 -0.0038 0.0055 0.1942 -0.0051 0.9350 -0.1234 0.2619 0.0237 -0.0284 -0.0492 124. (0.00078) RY ( 4) C 2 s( 12.11%)p 0.06( 0.68%)d 7.20( 87.22%) 0.0000 -0.0004 0.3479 0.0065 -0.0003 -0.0669 -0.0049 -0.0063 -0.0092 -0.0465 0.0007 -0.0742 0.3597 -0.4280 -0.7443 125. (0.00057) RY ( 5) C 2 s( 85.19%)p 0.02( 2.09%)d 0.15( 12.72%) 0.0000 0.0012 0.9229 -0.0140 -0.0048 -0.1445 0.0009 -0.0008 0.0021 -0.0020 0.0015 0.0222 -0.1193 0.1994 0.2698 126. (0.00029) RY ( 6) C 2 s( 0.00%)p 1.00( 8.16%)d11.26( 91.84%) 0.0000 0.0000 0.0002 0.0013 0.0001 -0.0007 -0.0129 -0.0018 0.0088 -0.2852 -0.1200 0.9488 0.0235 -0.0293 -0.0485 127. (0.00013) RY ( 7) C 2 s( 0.00%)p 1.00( 3.71%)d25.94( 96.29%) 0.0000 0.0000 0.0009 0.0012 0.0000 -0.0004 0.0164 -0.1536 -0.0069 0.1149 0.9687 0.1560 0.0061 -0.0080 -0.0125 128. (0.00009) RY ( 8) C 2 s( 78.91%)p 0.02( 1.51%)d 0.25( 19.59%) 129. (0.00002) RY ( 9) C 2 s( 20.22%)p 0.28( 5.74%)d 3.66( 74.04%) 130. (0.00001) RY (10) C 2 s( 0.92%)p 0.21( 0.19%)d99.99( 98.89%) 131. (0.00457) RY ( 1) C 3 s( 0.03%)p99.99( 93.14%)d99.99( 6.83%) 0.0000 0.0085 0.0154 0.0001 -0.0202 -0.5140 0.0200 0.6521 -0.0119 -0.4910 -0.1908 0.1289 -0.0771 -0.0933 0.0246 132. (0.00218) RY ( 2) C 3 s( 0.88%)p99.99( 97.08%)d 2.32( 2.04%) 0.0000 -0.0178 0.0872 -0.0295 0.0203 -0.8366 0.0157 -0.3813 -0.0081 0.3532 0.0713 -0.0636 -0.0448 -0.0889 0.0370 133. (0.00078) RY ( 3) C 3 s( 0.02%)p99.99( 49.29%)d99.99( 50.69%) 0.0000 -0.0021 -0.0015 0.0150 -0.0026 0.0128 0.0078 0.4338 0.0101 0.5517 0.3205 0.5047 0.1573 -0.1173 -0.3330 134. (0.00052) RY ( 4) C 3 s( 13.80%)p 2.97( 40.96%)d 3.28( 45.24%) 0.0000 -0.0004 0.3669 -0.0575 -0.0089 0.0628 -0.0007 0.4104 -0.0057 0.4870 -0.3738 -0.5354 -0.0427 0.1114 0.1086 135. (0.00021) RY ( 5) C 3 s( 77.78%)p 0.07( 5.25%)d 0.22( 16.98%) 0.0000 0.0060 0.8619 -0.1869 -0.0188 0.0867 0.0091 -0.0774 0.0044 -0.1962 0.3141 0.1706 -0.1011 -0.1281 0.1239 136. (0.00010) RY ( 6) C 3 s( 7.74%)p 0.35( 2.74%)d11.57( 89.53%) 137. (0.00004) RY ( 7) C 3 s( 72.60%)p 0.03( 1.91%)d 0.35( 25.49%) 138. (0.00003) RY ( 8) C 3 s( 2.33%)p 1.53( 3.57%)d40.40( 94.10%) 139. (0.00001) RY ( 9) C 3 s( 23.98%)p 0.20( 4.76%)d 2.97( 71.26%) 140. (0.00000) RY (10) C 3 s( 0.93%)p 1.58( 1.48%)d99.99( 97.59%) 141. (0.00491) RY ( 1) C 4 s( 0.07%)p99.99( 92.99%)d98.35( 6.94%) 0.0000 -0.0135 0.0202 -0.0107 -0.0185 -0.4511 -0.0256 -0.7015 0.0175 0.4827 -0.1865 0.1349 0.0755 0.1009 -0.0228 142. (0.00248) RY ( 2) C 4 s( 0.28%)p99.99( 98.74%)d 3.54( 0.98%) 0.0000 -0.0007 0.0526 0.0027 0.0358 -0.8747 -0.0155 0.3775 0.0124 -0.2794 0.0195 -0.0299 0.0489 0.0732 -0.0285 143. (0.00049) RY ( 3) C 4 s( 0.59%)p26.37( 15.69%)d99.99( 83.72%) 0.0000 0.0006 0.0768 -0.0075 0.0003 0.0164 0.0047 -0.2381 0.0036 -0.3161 -0.4580 -0.6754 0.1601 -0.2194 -0.3123 144. (0.00035) RY ( 4) C 4 s( 0.04%)p99.99( 74.98%)d99.99( 24.97%) 0.0000 0.0002 0.0201 0.0060 0.0001 0.0073 -0.0024 -0.4948 -0.0051 -0.7106 0.1108 0.1518 -0.1759 0.2074 0.3748 145. (0.00017) RY ( 5) C 4 s( 74.70%)p 0.00( 0.25%)d 0.34( 25.05%) 0.0000 0.0041 0.8523 -0.1433 0.0221 -0.0022 0.0071 0.0296 -0.0043 0.0330 -0.1119 0.1599 -0.1729 -0.3945 0.1639 146. (0.00011) RY ( 6) C 4 s( 23.41%)p 0.05( 1.25%)d 3.22( 75.34%) 0.0000 0.0032 0.4720 -0.1062 -0.0189 0.0992 0.0175 -0.0299 -0.0120 0.0315 0.3677 -0.2189 0.4000 0.6153 -0.1780 147. (0.00005) RY ( 7) C 4 s( 97.49%)p 0.00( 0.10%)d 0.02( 2.41%) 148. (0.00000) RY ( 8) C 4 s( 1.00%)p 6.61( 6.62%)d92.19( 92.37%) 149. (0.00000) RY ( 9) C 4 s( 0.15%)p59.53( 9.22%)d99.99( 90.63%) 150. (0.00000) RY (10) C 4 s( 2.32%)p 0.15( 0.34%)d41.89( 97.33%) 151. (0.00471) RY ( 1) C 5 s( 0.30%)p99.99( 92.03%)d25.84( 7.67%) 0.0000 -0.0141 0.0494 -0.0181 -0.0362 -0.9586 0.0001 0.0000 0.0002 -0.0001 0.0000 0.0000 -0.1047 -0.2403 0.0895 152. (0.00216) RY ( 2) C 5 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0320 0.8070 0.0224 -0.5798 -0.0883 0.0572 -0.0007 0.0009 0.0015 153. (0.00064) RY ( 3) C 5 s( 0.03%)p12.88( 0.38%)d99.99( 99.59%) 0.0000 0.0004 0.0172 0.0001 0.0000 0.0076 -0.0061 0.0368 -0.0088 0.0477 0.0132 0.0169 0.3641 -0.4813 -0.7945 154. (0.00029) RY ( 4) C 5 s( 0.00%)p 1.00( 88.14%)d 0.13( 11.86%) 0.0000 0.0000 0.0014 0.0000 0.0000 0.0006 0.0007 -0.5523 -0.0033 -0.7592 -0.2267 -0.2512 0.0233 -0.0308 -0.0508 155. (0.00013) RY ( 5) C 5 s( 0.00%)p 1.00( 1.28%)d77.18( 98.72%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0249 0.0650 0.0179 -0.0873 0.7947 -0.5964 0.0005 -0.0006 -0.0011 156. (0.00011) RY ( 6) C 5 s( 97.26%)p 0.00( 0.11%)d 0.03( 2.63%) 0.0000 0.0059 0.9048 -0.3924 0.0182 0.0278 0.0000 0.0002 0.0000 0.0002 0.0000 0.0001 0.1429 0.0582 0.0500 157. (0.00004) RY ( 7) C 5 s( 96.71%)p 0.00( 0.16%)d 0.03( 3.13%) 158. (0.00000) RY ( 8) C 5 s( 1.35%)p 5.53( 7.45%)d67.66( 91.20%) 159. (0.00000) RY ( 9) C 5 s( 4.43%)p 0.07( 0.30%)d21.51( 95.27%) 160. (0.00000) RY (10) C 5 s( 0.00%)p 1.00( 11.44%)d 7.74( 88.56%) 161. (0.00491) RY ( 1) C 6 s( 0.07%)p99.99( 92.99%)d97.99( 6.94%) 0.0000 -0.0135 0.0202 -0.0107 -0.0185 -0.4514 0.0250 0.7017 -0.0185 -0.4821 0.1870 -0.1342 0.0756 0.1008 -0.0231 162. (0.00248) RY ( 2) C 6 s( 0.28%)p99.99( 98.75%)d 3.54( 0.98%) 0.0000 -0.0007 0.0525 0.0027 0.0358 -0.8746 0.0163 -0.3786 -0.0113 0.2783 -0.0208 0.0281 0.0485 0.0737 -0.0278 163. (0.00048) RY ( 3) C 6 s( 0.55%)p 5.01( 2.75%)d99.99( 96.70%) 0.0000 0.0005 0.0734 -0.0099 0.0003 0.0123 0.0036 0.1042 0.0078 0.1280 0.4704 0.6911 0.1993 -0.2659 -0.3971 164. (0.00036) RY ( 4) C 6 s( 0.18%)p99.99( 87.88%)d68.23( 11.94%) 0.0000 0.0004 0.0417 0.0031 0.0003 0.0104 0.0004 0.5379 0.0031 0.7677 0.0081 0.0232 -0.1300 0.1450 0.2844 165. (0.00017) RY ( 5) C 6 s( 74.60%)p 0.00( 0.28%)d 0.34( 25.12%) 0.0000 0.0040 0.8517 -0.1432 0.0221 -0.0022 -0.0073 -0.0316 0.0040 -0.0358 0.1101 -0.1629 -0.1735 -0.3940 0.1649 166. (0.00011) RY ( 6) C 6 s( 23.43%)p 0.05( 1.26%)d 3.21( 75.32%) 0.0000 0.0032 0.4722 -0.1062 -0.0189 0.0992 -0.0176 0.0293 0.0119 -0.0324 -0.3681 0.2180 0.3998 0.6153 -0.1778 167. (0.00005) RY ( 7) C 6 s( 97.49%)p 0.00( 0.10%)d 0.02( 2.41%) 168. (0.00000) RY ( 8) C 6 s( 1.00%)p 6.61( 6.62%)d92.20( 92.37%) 169. (0.00000) RY ( 9) C 6 s( 0.15%)p59.45( 9.21%)d99.99( 90.63%) 170. (0.00000) RY (10) C 6 s( 2.32%)p 0.15( 0.34%)d41.89( 97.33%) 171. (0.00457) RY ( 1) C 7 s( 0.03%)p99.99( 93.14%)d99.99( 6.83%) 0.0000 0.0085 0.0154 0.0001 -0.0202 -0.5139 -0.0204 -0.6517 0.0114 0.4915 0.1911 -0.1285 -0.0773 -0.0932 0.0249 172. (0.00218) RY ( 2) C 7 s( 0.86%)p99.99( 97.11%)d 2.34( 2.02%) 0.0000 -0.0178 0.0863 -0.0293 0.0204 -0.8367 -0.0159 0.3801 0.0078 -0.3547 -0.0744 0.0589 -0.0438 -0.0900 0.0347 173. (0.00092) RY ( 3) C 7 s( 0.15%)p99.99( 46.34%)d99.99( 53.51%) 0.0000 0.0023 0.0334 -0.0184 0.0026 -0.0137 -0.0054 0.4229 -0.0066 0.5332 0.3283 0.5144 -0.1656 0.1290 0.3446 174. (0.00050) RY ( 4) C 7 s( 16.11%)p 2.70( 43.45%)d 2.51( 40.44%) 0.0000 -0.0002 0.3966 -0.0614 -0.0092 0.0631 -0.0063 -0.4219 -0.0029 -0.5023 0.3524 0.5055 -0.0429 0.1103 0.1036 175. (0.00021) RY ( 5) C 7 s( 75.30%)p 0.07( 5.57%)d 0.25( 19.14%) 0.0000 0.0060 0.8478 -0.1849 -0.0187 0.0854 -0.0081 0.0826 -0.0034 0.2027 -0.3343 -0.1969 -0.0966 -0.1368 0.1132 176. (0.00010) RY ( 6) C 7 s( 7.70%)p 0.35( 2.72%)d11.63( 89.57%) 177. (0.00004) RY ( 7) C 7 s( 72.61%)p 0.03( 1.90%)d 0.35( 25.49%) 178. (0.00003) RY ( 8) C 7 s( 2.30%)p 1.60( 3.69%)d40.88( 94.01%) 179. (0.00001) RY ( 9) C 7 s( 24.08%)p 0.20( 4.78%)d 2.95( 71.14%) 180. (0.00000) RY (10) C 7 s( 0.93%)p 1.59( 1.48%)d99.99( 97.59%) 181. (0.00085) RY ( 1) H 8 s(100.00%) -0.0019 1.0000 182. (0.00066) RY ( 1) H 9 s(100.00%) -0.0016 1.0000 183. (0.00066) RY ( 1) H 10 s(100.00%) -0.0017 1.0000 184. (0.00066) RY ( 1) H 11 s(100.00%) -0.0016 1.0000 185. (0.00085) RY ( 1) H 12 s(100.00%) -0.0019 1.0000 186. (0.00469) RY ( 1) C 13 s( 2.69%)p33.54( 90.07%)d 2.70( 7.24%) 0.0000 0.0027 0.1638 0.0041 -0.0081 -0.4754 -0.0137 -0.8212 -0.0003 0.0003 -0.2041 -0.0905 0.0524 0.1181 0.0764 187. (0.00440) RY ( 2) C 13 s( 0.00%)p 1.00( 96.75%)d 0.03( 3.25%) 0.0000 0.0000 0.0004 0.0000 -0.0029 -0.8384 0.0017 0.4855 -0.0113 0.1699 0.0878 -0.0119 -0.0238 0.1551 -0.0032 188. (0.00085) RY ( 3) C 13 s( 0.04%)p99.99( 91.20%)d99.99( 8.76%) 0.0000 0.0000 0.0191 0.0004 0.0048 0.1700 -0.0028 -0.0938 -0.0051 0.9350 0.0371 -0.1104 -0.2387 0.1211 -0.0492 189. (0.00078) RY ( 4) C 13 s( 12.11%)p 0.06( 0.68%)d 7.20( 87.22%) 0.0000 -0.0004 0.3479 0.0065 -0.0041 0.0280 0.0027 0.0611 -0.0092 -0.0465 -0.3710 0.3486 -0.1156 0.2134 -0.7443 190. (0.00057) RY ( 5) C 13 s( 85.19%)p 0.02( 2.09%)d 0.15( 12.72%) 0.0000 0.0012 0.9229 -0.0140 0.0032 0.0715 0.0037 0.1255 0.0021 -0.0020 0.1719 -0.1144 0.0404 -0.1010 0.2698 191. (0.00029) RY ( 6) C 13 s( 0.00%)p 1.00( 8.16%)d11.26( 91.84%) 0.0000 0.0000 0.0002 0.0013 -0.0112 -0.0012 0.0064 0.0015 0.0088 -0.2852 0.0346 -0.4541 -0.8335 0.1185 -0.0485 192. (0.00013) RY ( 7) C 13 s( 0.00%)p 1.00( 3.71%)d25.94( 96.29%) 0.0000 0.0000 0.0009 0.0012 0.0142 -0.1329 -0.0082 0.0772 -0.0069 0.1149 -0.4912 -0.0727 -0.1381 -0.8349 -0.0125 193. (0.00009) RY ( 8) C 13 s( 78.91%)p 0.02( 1.51%)d 0.25( 19.59%) 194. (0.00002) RY ( 9) C 13 s( 20.22%)p 0.28( 5.74%)d 3.66( 74.04%) 195. (0.00001) RY (10) C 13 s( 0.92%)p 0.21( 0.19%)d99.99( 98.89%) 196. (0.00457) RY ( 1) C 14 s( 0.03%)p99.99( 93.14%)d99.99( 6.83%) 0.0000 0.0085 0.0154 0.0001 0.0274 0.8217 0.0075 0.1191 -0.0119 -0.4910 0.0146 -0.1313 -0.0731 0.2119 0.0246 197. (0.00218) RY ( 2) C 14 s( 0.88%)p99.99( 97.08%)d 2.32( 2.04%) 0.0000 -0.0178 0.0872 -0.0295 0.0034 0.0880 -0.0255 0.9152 -0.0081 0.3532 -0.1127 -0.0070 0.0775 -0.0173 0.0370 198. (0.00078) RY ( 3) C 14 s( 0.02%)p99.99( 49.29%)d99.99( 50.69%) 0.0000 -0.0021 -0.0015 0.0150 0.0081 0.3693 -0.0017 -0.2280 0.0101 0.5517 -0.2618 -0.1162 -0.5158 -0.2190 -0.3330 199. (0.00052) RY ( 4) C 14 s( 13.80%)p 2.97( 40.96%)d 3.28( 45.24%) 0.0000 -0.0004 0.3669 -0.0575 0.0038 0.3240 0.0080 -0.2596 -0.0057 0.4870 0.2833 0.2307 0.4851 0.2680 0.1086 200. (0.00021) RY ( 5) C 14 s( 77.78%)p 0.07( 5.25%)d 0.22( 16.98%) 0.0000 0.0060 0.8619 -0.1869 0.0173 -0.1103 0.0118 -0.0364 0.0044 -0.1962 -0.2680 -0.1728 -0.0972 -0.2080 0.1239 201. (0.00010) RY ( 6) C 14 s( 7.74%)p 0.35( 2.74%)d11.57( 89.53%) 202. (0.00004) RY ( 7) C 14 s( 72.60%)p 0.03( 1.91%)d 0.35( 25.49%) 203. (0.00003) RY ( 8) C 14 s( 2.33%)p 1.53( 3.57%)d40.40( 94.10%) 204. (0.00001) RY ( 9) C 14 s( 23.98%)p 0.20( 4.76%)d 2.97( 71.26%) 205. (0.00000) RY (10) C 14 s( 0.93%)p 1.58( 1.48%)d99.99( 97.59%) 206. (0.00491) RY ( 1) C 15 s( 0.07%)p99.99( 92.99%)d98.35( 6.94%) 0.0000 -0.0135 0.0202 -0.0107 -0.0129 -0.3819 0.0289 0.7414 0.0175 0.4827 0.1806 -0.0021 -0.1546 0.1111 -0.0228 207. (0.00248) RY ( 2) C 15 s( 0.28%)p99.99( 98.74%)d 3.54( 0.98%) 0.0000 -0.0007 0.0526 0.0027 -0.0314 0.7642 -0.0233 0.5688 0.0124 -0.2794 0.0536 0.0573 0.0015 -0.0535 -0.0285 208. (0.00049) RY ( 3) C 15 s( 0.59%)p26.37( 15.69%)d99.99( 83.72%) 0.0000 0.0006 0.0768 -0.0075 0.0039 -0.2144 -0.0026 0.1048 0.0036 -0.3161 0.0390 0.4764 0.5048 0.5063 -0.3123 209. (0.00035) RY ( 4) C 15 s( 0.04%)p99.99( 74.98%)d99.99( 24.97%) 0.0000 0.0002 0.0201 0.0060 -0.0021 -0.4322 0.0011 0.2411 -0.0051 -0.7106 0.1242 -0.2283 -0.0435 -0.1996 0.3748 210. (0.00017) RY ( 5) C 15 s( 74.70%)p 0.00( 0.25%)d 0.34( 25.05%) 0.0000 0.0041 0.8523 -0.1433 -0.0049 0.0267 -0.0227 -0.0129 -0.0043 0.0330 -0.2857 -0.2296 -0.0520 0.2942 0.1639 211. (0.00011) RY ( 6) C 15 s( 23.41%)p 0.05( 1.25%)d 3.22( 75.34%) 0.0000 0.0032 0.4720 -0.1062 0.0246 -0.0755 0.0077 -0.0709 -0.0120 0.0315 0.3490 0.4559 -0.0104 -0.6261 -0.1780 212. (0.00005) RY ( 7) C 15 s( 97.49%)p 0.00( 0.10%)d 0.02( 2.41%) 213. (0.00000) RY ( 8) C 15 s( 1.00%)p 6.61( 6.62%)d92.19( 92.37%) 214. (0.00000) RY ( 9) C 15 s( 0.15%)p59.53( 9.22%)d99.99( 90.63%) 215. (0.00000) RY (10) C 15 s( 2.32%)p 0.15( 0.34%)d41.89( 97.33%) 216. (0.00471) RY ( 1) C 16 s( 0.30%)p99.99( 92.03%)d25.84( 7.67%) 0.0000 -0.0141 0.0494 -0.0181 0.0182 0.4793 0.0313 0.8302 0.0002 -0.0001 -0.2081 -0.0907 0.0524 0.1202 0.0895 217. (0.00216) RY ( 2) C 16 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0000 0.0000 -0.0278 0.6988 0.0160 -0.4035 0.0224 -0.5798 0.0450 -0.0292 -0.0492 0.0760 0.0015 218. (0.00064) RY ( 3) C 16 s( 0.03%)p12.88( 0.38%)d99.99( 99.59%) 0.0000 0.0004 0.0172 0.0001 -0.0052 0.0281 0.0031 -0.0250 -0.0088 0.0477 -0.4235 0.3069 -0.1966 0.2292 -0.7945 219. (0.00029) RY ( 4) C 16 s( 0.00%)p 1.00( 88.14%)d 0.13( 11.86%) 0.0000 0.0000 0.0014 0.0000 0.0006 -0.4786 -0.0004 0.2756 -0.0033 -0.7592 0.0867 0.1458 0.2059 0.2117 -0.0508 220. (0.00013) RY ( 5) C 16 s( 0.00%)p 1.00( 1.28%)d77.18( 98.72%) 0.0000 0.0000 0.0001 0.0000 -0.0216 0.0563 0.0124 -0.0325 0.0179 -0.0873 -0.3979 0.2986 0.5162 -0.6879 -0.0011 221. (0.00011) RY ( 6) C 16 s( 97.26%)p 0.00( 0.11%)d 0.03( 2.63%) 0.0000 0.0059 0.9048 -0.3924 -0.0091 -0.0137 -0.0157 -0.0241 0.0000 0.0002 0.0504 0.1237 -0.0715 -0.0291 0.0500 222. (0.00004) RY ( 7) C 16 s( 96.71%)p 0.00( 0.16%)d 0.03( 3.13%) 223. (0.00000) RY ( 8) C 16 s( 1.35%)p 5.53( 7.45%)d67.66( 91.20%) 224. (0.00000) RY ( 9) C 16 s( 0.00%)p 1.00( 11.44%)d 7.74( 88.56%) 225. (0.00000) RY (10) C 16 s( 4.43%)p 0.07( 0.30%)d21.51( 95.27%) 226. (0.00491) RY ( 1) C 17 s( 0.07%)p99.99( 92.99%)d97.99( 6.94%) 0.0000 -0.0135 0.0202 -0.0107 0.0309 0.8334 0.0035 0.0400 -0.0185 -0.4821 -0.0062 0.1326 0.0784 -0.2123 -0.0231 227. (0.00248) RY ( 2) C 17 s( 0.28%)p99.99( 98.75%)d 3.54( 0.98%) 0.0000 -0.0007 0.0525 0.0027 -0.0038 0.1094 -0.0392 0.9468 -0.0113 0.2783 0.0742 0.0279 -0.0486 -0.0188 -0.0278 228. (0.00048) RY ( 3) C 17 s( 0.55%)p 5.01( 2.75%)d99.99( 96.70%) 0.0000 0.0005 0.0734 -0.0099 0.0030 0.0841 -0.0021 -0.0627 0.0078 0.1280 -0.4655 -0.1730 -0.6982 -0.2744 -0.3971 229. (0.00036) RY ( 4) C 17 s( 0.18%)p99.99( 87.88%)d68.23( 11.94%) 0.0000 0.0004 0.0417 0.0031 0.0002 0.4606 -0.0005 -0.2780 0.0031 0.7677 0.1215 -0.1242 0.0449 -0.0795 0.2844 230. (0.00017) RY ( 5) C 17 s( 74.60%)p 0.00( 0.28%)d 0.34( 25.12%) 0.0000 0.0040 0.8517 -0.1432 -0.0173 -0.0262 -0.0155 0.0177 0.0040 -0.0358 -0.3963 -0.0688 0.2278 0.1017 0.1649 231. (0.00011) RY ( 6) C 17 s( 23.43%)p 0.05( 1.26%)d 3.21( 75.32%) 0.0000 0.0032 0.4722 -0.1062 -0.0057 -0.0243 0.0252 -0.1005 0.0119 -0.0324 0.7170 0.2373 -0.3888 0.0111 -0.1778 232. (0.00005) RY ( 7) C 17 s( 97.49%)p 0.00( 0.10%)d 0.02( 2.41%) 233. (0.00000) RY ( 8) C 17 s( 1.00%)p 6.61( 6.62%)d92.20( 92.37%) 234. (0.00000) RY ( 9) C 17 s( 0.15%)p59.45( 9.21%)d99.99( 90.63%) 235. (0.00000) RY (10) C 17 s( 2.32%)p 0.15( 0.34%)d41.89( 97.33%) 236. (0.00457) RY ( 1) C 18 s( 0.03%)p99.99( 93.14%)d99.99( 6.83%) 0.0000 0.0085 0.0154 0.0001 -0.0076 -0.3074 0.0277 0.7709 0.0114 0.4915 -0.1762 -0.0027 0.1500 -0.1189 0.0249 237. (0.00218) RY ( 2) C 18 s( 0.86%)p99.99( 97.11%)d 2.34( 2.02%) 0.0000 -0.0178 0.0863 -0.0293 -0.0240 0.7476 -0.0097 0.5346 0.0078 -0.3547 -0.0408 -0.0674 -0.0291 0.1094 0.0347 238. (0.00092) RY ( 3) C 18 s( 0.15%)p99.99( 46.34%)d99.99( 53.51%) 0.0000 0.0023 0.0334 -0.0184 -0.0060 0.3731 0.0004 -0.1996 -0.0066 0.5332 -0.0524 -0.4006 -0.3626 -0.3488 0.3446 239. (0.00050) RY ( 4) C 18 s( 16.11%)p 2.70( 43.45%)d 2.51( 40.44%) 0.0000 -0.0002 0.3966 -0.0614 -0.0008 -0.3970 0.0111 0.1563 -0.0029 -0.5023 -0.0806 -0.2899 -0.4163 -0.3603 0.1036 240. (0.00021) RY ( 5) C 18 s( 75.30%)p 0.07( 5.57%)d 0.25( 19.14%) 0.0000 0.0060 0.8478 -0.1849 0.0023 0.0288 0.0202 -0.1153 -0.0034 0.2027 0.0487 0.0148 0.2188 0.3579 0.1132 241. (0.00010) RY ( 6) C 18 s( 7.70%)p 0.35( 2.72%)d11.63( 89.57%) 242. (0.00004) RY ( 7) C 18 s( 72.61%)p 0.03( 1.90%)d 0.35( 25.49%) 243. (0.00003) RY ( 8) C 18 s( 2.30%)p 1.60( 3.69%)d40.88( 94.01%) 244. (0.00001) RY ( 9) C 18 s( 24.08%)p 0.20( 4.78%)d 2.95( 71.14%) 245. (0.00000) RY (10) C 18 s( 0.93%)p 1.59( 1.48%)d99.99( 97.59%) 246. (0.00085) RY ( 1) H 19 s(100.00%) -0.0019 1.0000 247. (0.00066) RY ( 1) H 20 s(100.00%) -0.0016 1.0000 248. (0.00066) RY ( 1) H 21 s(100.00%) -0.0017 1.0000 249. (0.00066) RY ( 1) H 22 s(100.00%) -0.0016 1.0000 250. (0.00085) RY ( 1) H 23 s(100.00%) -0.0019 1.0000 251. (0.00469) RY ( 1) C 24 s( 2.69%)p33.54( 90.07%)d 2.70( 7.24%) 0.0000 0.0027 0.1638 0.0041 -0.0078 -0.4735 0.0138 0.8224 -0.0003 0.0003 0.2044 0.0907 0.0522 0.1177 0.0764 252. (0.00440) RY ( 2) C 24 s( 0.00%)p 1.00( 96.75%)d 0.03( 3.25%) 0.0000 0.0000 0.0004 0.0000 0.0029 0.8396 0.0017 0.4833 -0.0113 0.1699 0.0904 -0.0146 0.0222 -0.1535 -0.0032 253. (0.00085) RY ( 3) C 24 s( 0.04%)p99.99( 91.20%)d99.99( 8.76%) 0.0000 0.0000 0.0191 0.0004 -0.0048 -0.1662 -0.0028 -0.1004 -0.0051 0.9350 0.0863 -0.1515 0.2150 -0.0927 -0.0492 254. (0.00078) RY ( 4) C 24 s( 12.11%)p 0.06( 0.68%)d 7.20( 87.22%) 0.0000 -0.0004 0.3479 0.0065 0.0044 0.0389 0.0022 -0.0548 -0.0092 -0.0465 0.3703 -0.2745 -0.2441 0.2146 -0.7443 255. (0.00057) RY ( 5) C 24 s( 85.19%)p 0.02( 2.09%)d 0.15( 12.72%) 0.0000 0.0012 0.9229 -0.0140 0.0016 0.0730 -0.0046 -0.1247 0.0021 -0.0020 -0.1734 0.0922 0.0788 -0.0984 0.2698 256. (0.00029) RY ( 6) C 24 s( 0.00%)p 1.00( 8.16%)d11.26( 91.84%) 0.0000 0.0000 0.0002 0.0013 0.0111 0.0019 0.0065 0.0003 0.0088 -0.2852 0.0853 -0.4948 0.8100 -0.0893 -0.0485 257. (0.00013) RY ( 7) C 24 s( 0.00%)p 1.00( 3.71%)d25.94( 96.29%) 0.0000 0.0000 0.0009 0.0012 -0.0142 0.1333 -0.0082 0.0765 -0.0069 0.1149 -0.4774 -0.0833 0.1320 0.8429 -0.0125 258. (0.00009) RY ( 8) C 24 s( 78.91%)p 0.02( 1.51%)d 0.25( 19.59%) 259. (0.00002) RY ( 9) C 24 s( 20.22%)p 0.28( 5.74%)d 3.66( 74.04%) 260. (0.00001) RY (10) C 24 s( 0.92%)p 0.21( 0.19%)d99.99( 98.89%) 261. (0.00457) RY ( 1) C 25 s( 0.03%)p99.99( 93.14%)d99.99( 6.83%) 0.0000 0.0085 0.0154 0.0001 -0.0072 -0.3077 -0.0275 -0.7712 -0.0119 -0.4910 0.1763 0.0023 0.1502 -0.1186 0.0246 262. (0.00218) RY ( 2) C 25 s( 0.88%)p99.99( 97.08%)d 2.32( 2.04%) 0.0000 -0.0178 0.0872 -0.0295 -0.0237 0.7485 0.0098 -0.5338 -0.0081 0.3532 0.0414 0.0706 -0.0327 0.1062 0.0370 263. (0.00078) RY ( 3) C 25 s( 0.02%)p99.99( 49.29%)d99.99( 50.69%) 0.0000 -0.0021 -0.0015 0.0150 -0.0055 -0.3821 -0.0061 -0.2058 0.0101 0.5517 -0.0587 -0.3886 0.3585 0.3362 -0.3330 264. (0.00052) RY ( 4) C 25 s( 13.80%)p 2.97( 40.96%)d 3.28( 45.24%) 0.0000 -0.0004 0.3669 -0.0575 0.0051 -0.3868 -0.0073 -0.1509 -0.0057 0.4870 0.0904 0.3047 -0.4423 -0.3794 0.1086 265. (0.00021) RY ( 5) C 25 s( 77.78%)p 0.07( 5.25%)d 0.22( 16.98%) 0.0000 0.0060 0.8619 -0.1869 0.0016 0.0237 -0.0209 0.1137 0.0044 -0.1962 -0.0461 0.0022 0.1983 0.3361 0.1239 266. (0.00010) RY ( 6) C 25 s( 7.74%)p 0.35( 2.74%)d11.57( 89.53%) 267. (0.00004) RY ( 7) C 25 s( 72.60%)p 0.03( 1.91%)d 0.35( 25.49%) 268. (0.00003) RY ( 8) C 25 s( 2.33%)p 1.53( 3.57%)d40.40( 94.10%) 269. (0.00001) RY ( 9) C 25 s( 23.98%)p 0.20( 4.76%)d 2.97( 71.26%) 270. (0.00000) RY (10) C 25 s( 0.93%)p 1.58( 1.48%)d99.99( 97.59%) 271. (0.00491) RY ( 1) C 26 s( 0.07%)p99.99( 92.99%)d98.35( 6.94%) 0.0000 -0.0135 0.0202 -0.0107 0.0315 0.8331 -0.0032 -0.0400 0.0175 0.4827 0.0059 -0.1328 0.0791 -0.2120 -0.0228 272. (0.00248) RY ( 2) C 26 s( 0.28%)p99.99( 98.74%)d 3.54( 0.98%) 0.0000 -0.0007 0.0526 0.0027 -0.0045 0.1105 0.0388 -0.9463 0.0124 -0.2794 -0.0732 -0.0274 -0.0503 -0.0197 -0.0285 273. (0.00049) RY ( 3) C 26 s( 0.59%)p26.37( 15.69%)d99.99( 83.72%) 0.0000 0.0006 0.0768 -0.0075 -0.0042 0.1980 -0.0021 0.1333 0.0036 -0.3161 0.4190 0.1990 -0.6649 -0.2869 -0.3123 274. (0.00035) RY ( 4) C 26 s( 0.04%)p99.99( 74.98%)d99.99( 24.97%) 0.0000 0.0002 0.0201 0.0060 0.0020 0.4249 0.0013 0.2537 -0.0051 -0.7106 -0.2350 0.0765 0.2194 -0.0078 0.3748 275. (0.00017) RY ( 5) C 26 s( 74.70%)p 0.00( 0.25%)d 0.34( 25.05%) 0.0000 0.0041 0.8523 -0.1433 -0.0172 -0.0245 0.0156 -0.0167 -0.0043 0.0330 0.3976 0.0698 0.2249 0.1003 0.1639 276. (0.00011) RY ( 6) C 26 s( 23.41%)p 0.05( 1.25%)d 3.22( 75.34%) 0.0000 0.0032 0.4720 -0.1062 -0.0057 -0.0237 -0.0252 0.1008 -0.0120 0.0315 -0.7167 -0.2370 -0.3896 0.0108 -0.1780 277. (0.00005) RY ( 7) C 26 s( 97.49%)p 0.00( 0.10%)d 0.02( 2.41%) 278. (0.00000) RY ( 8) C 26 s( 1.00%)p 6.61( 6.62%)d92.19( 92.37%) 279. (0.00000) RY ( 9) C 26 s( 0.15%)p59.53( 9.22%)d99.99( 90.63%) 280. (0.00000) RY (10) C 26 s( 2.32%)p 0.15( 0.34%)d41.89( 97.33%) 281. (0.00471) RY ( 1) C 27 s( 0.30%)p99.99( 92.03%)d25.84( 7.67%) 0.0000 -0.0141 0.0494 -0.0181 0.0180 0.4794 -0.0314 -0.8302 0.0002 -0.0001 0.2081 0.0907 0.0523 0.1201 0.0895 282. (0.00216) RY ( 2) C 27 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0000 0.0000 -0.0278 0.6989 -0.0160 0.4035 -0.0224 0.5798 -0.0434 0.0280 -0.0498 0.0769 -0.0015 283. (0.00064) RY ( 3) C 27 s( 0.03%)p12.88( 0.38%)d99.99( 99.59%) 0.0000 0.0004 0.0172 0.0001 0.0053 -0.0357 0.0030 -0.0118 -0.0088 0.0477 0.4103 -0.3238 -0.1675 0.2521 -0.7945 284. (0.00029) RY ( 4) C 27 s( 0.00%)p 1.00( 88.14%)d 0.13( 11.86%) 0.0000 0.0000 0.0014 0.0000 -0.0006 0.4780 -0.0003 0.2767 -0.0033 -0.7592 0.1400 0.1054 -0.2292 -0.1810 -0.0508 285. (0.00013) RY ( 5) C 27 s( 0.00%)p 1.00( 1.28%)d77.18( 98.72%) 0.0000 0.0000 0.0001 0.0000 0.0216 -0.0563 0.0125 -0.0325 0.0179 -0.0873 -0.3968 0.2977 -0.5167 0.6886 -0.0011 286. (0.00011) RY ( 6) C 27 s( 97.26%)p 0.00( 0.11%)d 0.03( 2.63%) 0.0000 0.0059 0.9048 -0.3924 -0.0091 -0.0140 0.0157 0.0240 0.0000 0.0002 -0.0504 -0.1238 -0.0713 -0.0291 0.0500 287. (0.00004) RY ( 7) C 27 s( 96.71%)p 0.00( 0.16%)d 0.03( 3.13%) 288. (0.00000) RY ( 8) C 27 s( 1.35%)p 5.53( 7.45%)d67.66( 91.20%) 289. (0.00000) RY ( 9) C 27 s( 0.00%)p 1.00( 11.44%)d 7.74( 88.56%) 290. (0.00000) RY (10) C 27 s( 4.43%)p 0.07( 0.30%)d21.51( 95.27%) 291. (0.00491) RY ( 1) C 28 s( 0.07%)p99.99( 92.99%)d97.99( 6.94%) 0.0000 -0.0135 0.0202 -0.0107 -0.0124 -0.3820 -0.0285 -0.7418 -0.0185 -0.4821 -0.1807 0.0016 -0.1541 0.1115 -0.0231 292. (0.00248) RY ( 2) C 28 s( 0.28%)p99.99( 98.75%)d 3.54( 0.98%) 0.0000 -0.0007 0.0525 0.0027 -0.0320 0.7652 0.0229 -0.5682 -0.0113 0.2783 -0.0534 -0.0560 0.0001 -0.0549 -0.0278 293. (0.00048) RY ( 3) C 28 s( 0.55%)p 5.01( 2.75%)d99.99( 96.70%) 0.0000 0.0005 0.0734 -0.0099 -0.0033 -0.0964 -0.0016 -0.0415 0.0078 0.1280 -0.0049 -0.5181 0.4989 0.5404 -0.3971 294. (0.00036) RY ( 4) C 28 s( 0.18%)p99.99( 87.88%)d68.23( 11.94%) 0.0000 0.0004 0.0417 0.0031 -0.0005 -0.4710 0.0001 -0.2599 0.0031 0.7677 -0.1296 0.1010 0.0851 -0.0655 0.2844 295. (0.00017) RY ( 5) C 28 s( 74.60%)p 0.00( 0.28%)d 0.34( 25.12%) 0.0000 0.0040 0.8517 -0.1432 -0.0048 0.0285 0.0228 0.0139 0.0040 -0.0358 0.2862 0.2317 -0.0543 0.2924 0.1649 296. (0.00011) RY ( 6) C 28 s( 23.43%)p 0.05( 1.26%)d 3.21( 75.32%) 0.0000 0.0032 0.4722 -0.1062 0.0247 -0.0749 -0.0076 0.0713 0.0119 -0.0324 -0.3488 -0.4553 -0.0111 -0.6265 -0.1778 297. (0.00005) RY ( 7) C 28 s( 97.49%)p 0.00( 0.10%)d 0.02( 2.41%) 298. (0.00000) RY ( 8) C 28 s( 1.00%)p 6.61( 6.62%)d92.20( 92.37%) 299. (0.00000) RY ( 9) C 28 s( 0.15%)p59.45( 9.21%)d99.99( 90.63%) 300. (0.00000) RY (10) C 28 s( 2.32%)p 0.15( 0.34%)d41.89( 97.33%) 301. (0.00457) RY ( 1) C 29 s( 0.03%)p99.99( 93.14%)d99.99( 6.83%) 0.0000 0.0085 0.0154 0.0001 0.0277 0.8213 -0.0073 -0.1192 0.0114 0.4915 -0.0148 0.1312 -0.0727 0.2121 0.0249 302. (0.00218) RY ( 2) C 29 s( 0.86%)p99.99( 97.11%)d 2.34( 2.02%) 0.0000 -0.0178 0.0863 -0.0293 0.0036 0.0892 0.0256 -0.9147 0.0078 -0.3547 0.1152 0.0085 0.0729 -0.0194 0.0347 303. (0.00092) RY ( 3) C 29 s( 0.15%)p99.99( 46.34%)d99.99( 53.51%) 0.0000 0.0023 0.0334 -0.0184 0.0034 -0.3594 0.0050 -0.2233 -0.0066 0.5332 -0.2759 -0.1137 0.5283 0.2198 0.3446 304. (0.00050) RY ( 4) C 29 s( 16.11%)p 2.70( 43.45%)d 2.51( 40.44%) 0.0000 -0.0002 0.3966 -0.0614 0.0100 0.3338 -0.0048 0.2656 -0.0029 -0.5023 -0.2717 -0.2156 0.4592 0.2500 0.1036 305. (0.00021) RY ( 5) C 29 s( 75.30%)p 0.07( 5.57%)d 0.25( 19.14%) 0.0000 0.0060 0.8478 -0.1849 0.0164 -0.1143 -0.0121 0.0327 -0.0034 0.2027 0.2856 0.1821 -0.1222 -0.2211 0.1132 306. (0.00010) RY ( 6) C 29 s( 7.70%)p 0.35( 2.72%)d11.63( 89.57%) 307. (0.00004) RY ( 7) C 29 s( 72.61%)p 0.03( 1.90%)d 0.35( 25.49%) 308. (0.00003) RY ( 8) C 29 s( 2.30%)p 1.60( 3.69%)d40.88( 94.01%) 309. (0.00001) RY ( 9) C 29 s( 24.08%)p 0.20( 4.78%)d 2.95( 71.14%) 310. (0.00000) RY (10) C 29 s( 0.93%)p 1.59( 1.48%)d99.99( 97.59%) 311. (0.00085) RY ( 1) H 30 s(100.00%) -0.0019 1.0000 312. (0.00066) RY ( 1) H 31 s(100.00%) -0.0016 1.0000 313. (0.00066) RY ( 1) H 32 s(100.00%) -0.0017 1.0000 314. (0.00066) RY ( 1) H 33 s(100.00%) -0.0016 1.0000 315. (0.00085) RY ( 1) H 34 s(100.00%) -0.0019 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 23. BD ( 1) C 2- C 3 61.7 234.5 62.8 236.7 2.2 120.0 53.1 2.0 24. BD ( 1) C 2- C 7 118.3 125.5 114.9 122.7 4.2 58.2 307.7 3.9 25. BD ( 2) C 2- C 7 118.3 125.5 152.0 266.8 84.5 142.0 272.9 85.2 26. BD ( 1) C 3- C 4 89.6 179.5 88.8 180.4 1.3 89.5 358.4 1.4 27. BD ( 2) C 3- C 4 89.6 179.5 144.2 267.6 89.3 145.3 270.1 89.3 29. BD ( 1) C 4- C 5 119.2 124.7 119.0 126.5 1.6 60.4 303.0 1.5 31. BD ( 1) C 5- C 6 119.2 55.3 119.3 57.1 1.5 60.9 233.4 1.7 32. BD ( 2) C 5- C 6 119.2 55.3 146.7 271.6 88.8 144.5 270.3 89.0 34. BD ( 1) C 6- C 7 89.6 0.5 90.6 1.5 1.4 91.1 179.5 1.3 37. BD ( 1) C 13- C 14 61.7 114.5 62.8 116.7 2.2 120.0 293.1 2.0 38. BD ( 1) C 13- C 18 118.3 5.5 114.9 2.7 4.2 58.2 187.7 3.9 39. BD ( 2) C 13- C 18 118.3 5.5 152.0 146.8 84.5 142.0 152.9 85.2 40. BD ( 1) C 14- C 15 89.6 59.5 88.8 60.4 1.3 89.5 238.4 1.4 41. BD ( 2) C 14- C 15 89.6 59.5 144.2 147.6 89.3 145.3 150.1 89.3 43. BD ( 1) C 15- C 16 119.2 4.7 119.0 6.5 1.6 60.4 183.0 1.5 45. BD ( 1) C 16- C 17 119.2 295.3 119.3 297.1 1.5 60.9 113.4 1.7 46. BD ( 2) C 16- C 17 119.2 295.3 146.7 151.6 88.8 144.5 150.3 89.0 48. BD ( 1) C 17- C 18 89.6 240.5 90.6 241.5 1.4 91.1 59.5 1.3 51. BD ( 1) C 24- C 25 61.7 354.5 62.8 356.7 2.2 120.0 173.1 2.0 52. BD ( 1) C 24- C 29 118.3 245.5 114.9 242.7 4.2 58.2 67.7 3.9 53. BD ( 2) C 24- C 29 118.3 245.5 152.0 26.8 84.5 142.0 32.9 85.2 54. BD ( 1) C 25- C 26 89.6 299.5 88.8 300.4 1.3 89.5 118.4 1.4 55. BD ( 2) C 25- C 26 89.6 299.5 144.2 27.6 89.3 145.3 30.1 89.3 57. BD ( 1) C 26- C 27 119.2 244.7 119.0 246.5 1.6 60.4 63.0 1.5 59. BD ( 1) C 27- C 28 119.2 175.3 119.3 177.1 1.5 60.9 353.4 1.7 60. BD ( 2) C 27- C 28 119.2 175.3 146.7 31.6 88.8 144.5 30.3 89.0 62. BD ( 1) C 28- C 29 89.6 120.5 90.6 121.5 1.4 91.1 299.5 1.3 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 20. BD ( 1) C 1- C 2 67. BD*( 1) C 1- C 13 1.55 1.09 0.037 20. BD ( 1) C 1- C 2 68. BD*( 1) C 1- C 24 1.53 1.09 0.036 20. BD ( 1) C 1- C 2 69. BD*( 1) C 2- C 3 1.78 1.13 0.040 20. BD ( 1) C 1- C 2 70. BD*( 1) C 2- C 7 1.78 1.13 0.040 20. BD ( 1) C 1- C 2 72. BD*( 1) C 3- C 4 1.27 1.19 0.035 20. BD ( 1) C 1- C 2 80. BD*( 1) C 6- C 7 1.28 1.19 0.035 20. BD ( 1) C 1- C 2 84. BD*( 1) C 13- C 18 1.79 1.13 0.040 20. BD ( 1) C 1- C 2 97. BD*( 1) C 24- C 25 1.74 1.13 0.040 20. BD ( 1) C 1- C 2 131. RY ( 1) C 3 1.22 1.86 0.043 20. BD ( 1) C 1- C 2 171. RY ( 1) C 7 1.22 1.86 0.043 20. BD ( 1) C 1- C 2 187. RY ( 2) C 13 1.18 1.72 0.040 20. BD ( 1) C 1- C 2 252. RY ( 2) C 24 1.18 1.72 0.040 21. BD ( 1) C 1- C 13 66. BD*( 1) C 1- C 2 1.53 1.09 0.036 21. BD ( 1) C 1- C 13 68. BD*( 1) C 1- C 24 1.55 1.09 0.037 21. BD ( 1) C 1- C 13 69. BD*( 1) C 2- C 3 1.74 1.13 0.040 21. BD ( 1) C 1- C 13 83. BD*( 1) C 13- C 14 1.78 1.13 0.040 21. BD ( 1) C 1- C 13 84. BD*( 1) C 13- C 18 1.78 1.13 0.040 21. BD ( 1) C 1- C 13 86. BD*( 1) C 14- C 15 1.27 1.19 0.035 21. BD ( 1) C 1- C 13 94. BD*( 1) C 17- C 18 1.28 1.19 0.035 21. BD ( 1) C 1- C 13 98. BD*( 1) C 24- C 29 1.79 1.13 0.040 21. BD ( 1) C 1- C 13 122. RY ( 2) C 2 1.18 1.72 0.040 21. BD ( 1) C 1- C 13 196. RY ( 1) C 14 1.22 1.86 0.043 21. BD ( 1) C 1- C 13 236. RY ( 1) C 18 1.22 1.86 0.043 21. BD ( 1) C 1- C 13 252. RY ( 2) C 24 1.18 1.72 0.040 22. BD ( 1) C 1- C 24 66. BD*( 1) C 1- C 2 1.55 1.09 0.037 22. BD ( 1) C 1- C 24 67. BD*( 1) C 1- C 13 1.53 1.09 0.036 22. BD ( 1) C 1- C 24 70. BD*( 1) C 2- C 7 1.79 1.13 0.040 22. BD ( 1) C 1- C 24 83. BD*( 1) C 13- C 14 1.74 1.13 0.040 22. BD ( 1) C 1- C 24 97. BD*( 1) C 24- C 25 1.78 1.13 0.040 22. BD ( 1) C 1- C 24 98. BD*( 1) C 24- C 29 1.78 1.13 0.040 22. BD ( 1) C 1- C 24 100. BD*( 1) C 25- C 26 1.27 1.19 0.035 22. BD ( 1) C 1- C 24 108. BD*( 1) C 28- C 29 1.28 1.19 0.035 22. BD ( 1) C 1- C 24 122. RY ( 2) C 2 1.18 1.72 0.040 22. BD ( 1) C 1- C 24 187. RY ( 2) C 13 1.18 1.72 0.040 22. BD ( 1) C 1- C 24 261. RY ( 1) C 25 1.22 1.86 0.043 22. BD ( 1) C 1- C 24 301. RY ( 1) C 29 1.22 1.86 0.043 23. BD ( 1) C 2- C 3 65. LV ( 1) C 1 1.39 0.46 0.023 23. BD ( 1) C 2- C 3 66. BD*( 1) C 1- C 2 1.91 1.08 0.041 23. BD ( 1) C 2- C 3 67. BD*( 1) C 1- C 13 1.65 1.08 0.038 23. BD ( 1) C 2- C 3 70. BD*( 1) C 2- C 7 2.18 1.12 0.044 23. BD ( 1) C 2- C 3 72. BD*( 1) C 3- C 4 1.52 1.18 0.038 23. BD ( 1) C 2- C 3 74. BD*( 1) C 3- H 12 0.84 1.07 0.027 23. BD ( 1) C 2- C 3 76. BD*( 1) C 4- H 11 1.70 1.08 0.038 23. BD ( 1) C 2- C 3 82. BD*( 1) C 7- H 8 1.61 1.07 0.037 23. BD ( 1) C 2- C 3 111. RY ( 1) C 1 0.65 1.32 0.026 23. BD ( 1) C 2- C 3 113. RY ( 3) C 1 0.95 1.72 0.036 23. BD ( 1) C 2- C 3 141. RY ( 1) C 4 1.15 1.85 0.041 23. BD ( 1) C 2- C 3 142. RY ( 2) C 4 0.95 1.31 0.032 23. BD ( 1) C 2- C 3 171. RY ( 1) C 7 0.52 1.85 0.028 24. BD ( 1) C 2- C 7 65. LV ( 1) C 1 1.04 0.46 0.019 24. BD ( 1) C 2- C 7 66. BD*( 1) C 1- C 2 1.90 1.08 0.040 24. BD ( 1) C 2- C 7 68. BD*( 1) C 1- C 24 1.75 1.08 0.039 24. BD ( 1) C 2- C 7 69. BD*( 1) C 2- C 3 2.32 1.12 0.046 24. BD ( 1) C 2- C 7 74. BD*( 1) C 3- H 12 1.60 1.07 0.037 24. BD ( 1) C 2- C 7 80. BD*( 1) C 6- C 7 1.51 1.18 0.038 24. BD ( 1) C 2- C 7 81. BD*( 1) C 6- H 9 1.70 1.08 0.038 24. BD ( 1) C 2- C 7 82. BD*( 1) C 7- H 8 0.84 1.07 0.027 24. BD ( 1) C 2- C 7 111. RY ( 1) C 1 0.61 1.32 0.025 24. BD ( 1) C 2- C 7 113. RY ( 3) C 1 0.78 1.72 0.033 24. BD ( 1) C 2- C 7 131. RY ( 1) C 3 0.51 1.85 0.028 24. BD ( 1) C 2- C 7 161. RY ( 1) C 6 1.14 1.85 0.041 24. BD ( 1) C 2- C 7 162. RY ( 2) C 6 0.95 1.31 0.032 25. BD ( 2) C 2- C 7 65. LV ( 1) C 1 63.79 0.12 0.079 25. BD ( 2) C 2- C 7 67. BD*( 1) C 1- C 13 1.07 0.74 0.025 25. BD ( 2) C 2- C 7 68. BD*( 1) C 1- C 24 1.23 0.74 0.027 25. BD ( 2) C 2- C 7 73. BD*( 2) C 3- C 4 19.17 0.29 0.066 25. BD ( 2) C 2- C 7 78. BD*( 2) C 5- C 6 17.03 0.29 0.063 25. BD ( 2) C 2- C 7 114. RY ( 4) C 1 0.65 2.36 0.035 25. BD ( 2) C 2- C 7 133. RY ( 3) C 3 1.42 1.55 0.042 25. BD ( 2) C 2- C 7 163. RY ( 3) C 6 0.57 2.16 0.031 25. BD ( 2) C 2- C 7 164. RY ( 4) C 6 1.12 0.99 0.030 26. BD ( 1) C 3- C 4 66. BD*( 1) C 1- C 2 2.60 1.08 0.047 26. BD ( 1) C 3- C 4 69. BD*( 1) C 2- C 3 1.68 1.13 0.039 26. BD ( 1) C 3- C 4 74. BD*( 1) C 3- H 12 1.19 1.08 0.032 26. BD ( 1) C 3- C 4 75. BD*( 1) C 4- C 5 1.45 1.17 0.037 26. BD ( 1) C 3- C 4 76. BD*( 1) C 4- H 11 1.08 1.09 0.031 26. BD ( 1) C 3- C 4 79. BD*( 1) C 5- H 10 1.66 1.09 0.038 26. BD ( 1) C 3- C 4 121. RY ( 1) C 2 1.43 1.91 0.047 26. BD ( 1) C 3- C 4 122. RY ( 2) C 2 0.67 1.71 0.030 26. BD ( 1) C 3- C 4 151. RY ( 1) C 5 0.98 1.87 0.038 26. BD ( 1) C 3- C 4 152. RY ( 2) C 5 0.85 1.32 0.030 27. BD ( 2) C 3- C 4 71. BD*( 2) C 2- C 7 17.97 0.27 0.062 27. BD ( 2) C 3- C 4 78. BD*( 2) C 5- C 6 21.83 0.29 0.071 27. BD ( 2) C 3- C 4 144. RY ( 4) C 4 0.63 1.17 0.024 27. BD ( 2) C 3- C 4 154. RY ( 4) C 5 1.57 0.98 0.035 28. BD ( 1) C 3- H 12 70. BD*( 1) C 2- C 7 3.48 1.02 0.053 28. BD ( 1) C 3- H 12 72. BD*( 1) C 3- C 4 0.64 1.08 0.023 28. BD ( 1) C 3- H 12 75. BD*( 1) C 4- C 5 3.12 1.06 0.051 28. BD ( 1) C 3- H 12 121. RY ( 1) C 2 1.09 1.80 0.040 28. BD ( 1) C 3- H 12 141. RY ( 1) C 4 1.07 1.76 0.039 29. BD ( 1) C 4- C 5 72. BD*( 1) C 3- C 4 1.42 1.18 0.037 29. BD ( 1) C 4- C 5 74. BD*( 1) C 3- H 12 1.96 1.07 0.041 29. BD ( 1) C 4- C 5 76. BD*( 1) C 4- H 11 0.99 1.08 0.029 29. BD ( 1) C 4- C 5 77. BD*( 1) C 5- C 6 1.19 1.16 0.033 29. BD ( 1) C 4- C 5 79. BD*( 1) C 5- H 10 0.88 1.08 0.028 29. BD ( 1) C 4- C 5 81. BD*( 1) C 6- H 9 1.80 1.08 0.039 29. BD ( 1) C 4- C 5 131. RY ( 1) C 3 0.96 1.85 0.038 29. BD ( 1) C 4- C 5 132. RY ( 2) C 3 0.91 1.41 0.032 29. BD ( 1) C 4- C 5 161. RY ( 1) C 6 0.92 1.85 0.037 29. BD ( 1) C 4- C 5 162. RY ( 2) C 6 0.97 1.31 0.032 30. BD ( 1) C 4- H 11 69. BD*( 1) C 2- C 3 3.59 1.01 0.054 30. BD ( 1) C 4- H 11 72. BD*( 1) C 3- C 4 0.57 1.07 0.022 30. BD ( 1) C 4- H 11 77. BD*( 1) C 5- C 6 3.05 1.05 0.051 30. BD ( 1) C 4- H 11 131. RY ( 1) C 3 0.88 1.74 0.035 30. BD ( 1) C 4- H 11 151. RY ( 1) C 5 0.92 1.76 0.036 31. BD ( 1) C 5- C 6 75. BD*( 1) C 4- C 5 1.19 1.16 0.033 31. BD ( 1) C 5- C 6 76. BD*( 1) C 4- H 11 1.80 1.08 0.039 31. BD ( 1) C 5- C 6 79. BD*( 1) C 5- H 10 0.88 1.08 0.028 31. BD ( 1) C 5- C 6 80. BD*( 1) C 6- C 7 1.42 1.18 0.037 31. BD ( 1) C 5- C 6 81. BD*( 1) C 6- H 9 1.00 1.08 0.029 31. BD ( 1) C 5- C 6 82. BD*( 1) C 7- H 8 1.96 1.07 0.041 31. BD ( 1) C 5- C 6 141. RY ( 1) C 4 0.92 1.85 0.037 31. BD ( 1) C 5- C 6 142. RY ( 2) C 4 0.97 1.31 0.032 31. BD ( 1) C 5- C 6 171. RY ( 1) C 7 0.96 1.85 0.038 31. BD ( 1) C 5- C 6 172. RY ( 2) C 7 0.91 1.41 0.032 32. BD ( 2) C 5- C 6 71. BD*( 2) C 2- C 7 27.09 0.26 0.075 32. BD ( 2) C 5- C 6 73. BD*( 2) C 3- C 4 17.88 0.28 0.063 32. BD ( 2) C 5- C 6 144. RY ( 4) C 4 1.76 1.16 0.040 32. BD ( 2) C 5- C 6 174. RY ( 4) C 7 1.62 1.50 0.044 33. BD ( 1) C 5- H 10 72. BD*( 1) C 3- C 4 3.20 1.07 0.052 33. BD ( 1) C 5- H 10 80. BD*( 1) C 6- C 7 3.20 1.07 0.052 33. BD ( 1) C 5- H 10 141. RY ( 1) C 4 0.90 1.75 0.036 33. BD ( 1) C 5- H 10 161. RY ( 1) C 6 0.90 1.75 0.036 34. BD ( 1) C 6- C 7 66. BD*( 1) C 1- C 2 2.60 1.08 0.047 34. BD ( 1) C 6- C 7 70. BD*( 1) C 2- C 7 1.67 1.13 0.039 34. BD ( 1) C 6- C 7 77. BD*( 1) C 5- C 6 1.45 1.17 0.037 34. BD ( 1) C 6- C 7 79. BD*( 1) C 5- H 10 1.66 1.09 0.038 34. BD ( 1) C 6- C 7 81. BD*( 1) C 6- H 9 1.08 1.09 0.031 34. BD ( 1) C 6- C 7 82. BD*( 1) C 7- H 8 1.19 1.08 0.032 34. BD ( 1) C 6- C 7 121. RY ( 1) C 2 1.42 1.91 0.046 34. BD ( 1) C 6- C 7 122. RY ( 2) C 2 0.68 1.71 0.030 34. BD ( 1) C 6- C 7 151. RY ( 1) C 5 0.98 1.87 0.038 34. BD ( 1) C 6- C 7 152. RY ( 2) C 5 0.85 1.32 0.030 35. BD ( 1) C 6- H 9 70. BD*( 1) C 2- C 7 3.58 1.01 0.054 35. BD ( 1) C 6- H 9 75. BD*( 1) C 4- C 5 3.05 1.05 0.051 35. BD ( 1) C 6- H 9 80. BD*( 1) C 6- C 7 0.57 1.07 0.022 35. BD ( 1) C 6- H 9 151. RY ( 1) C 5 0.92 1.76 0.036 35. BD ( 1) C 6- H 9 171. RY ( 1) C 7 0.88 1.74 0.035 36. BD ( 1) C 7- H 8 69. BD*( 1) C 2- C 3 3.51 1.03 0.054 36. BD ( 1) C 7- H 8 77. BD*( 1) C 5- C 6 3.13 1.06 0.051 36. BD ( 1) C 7- H 8 80. BD*( 1) C 6- C 7 0.64 1.08 0.023 36. BD ( 1) C 7- H 8 121. RY ( 1) C 2 1.09 1.80 0.040 36. BD ( 1) C 7- H 8 161. RY ( 1) C 6 1.07 1.76 0.039 37. BD ( 1) C 13- C 14 65. LV ( 1) C 1 1.39 0.46 0.023 37. BD ( 1) C 13- C 14 67. BD*( 1) C 1- C 13 1.91 1.08 0.041 37. BD ( 1) C 13- C 14 68. BD*( 1) C 1- C 24 1.65 1.08 0.038 37. BD ( 1) C 13- C 14 84. BD*( 1) C 13- C 18 2.18 1.12 0.044 37. BD ( 1) C 13- C 14 86. BD*( 1) C 14- C 15 1.52 1.18 0.038 37. BD ( 1) C 13- C 14 88. BD*( 1) C 14- H 23 0.84 1.07 0.027 37. BD ( 1) C 13- C 14 90. BD*( 1) C 15- H 22 1.70 1.08 0.038 37. BD ( 1) C 13- C 14 96. BD*( 1) C 18- H 19 1.61 1.07 0.037 37. BD ( 1) C 13- C 14 111. RY ( 1) C 1 0.65 1.32 0.026 37. BD ( 1) C 13- C 14 112. RY ( 2) C 1 0.61 1.72 0.029 37. BD ( 1) C 13- C 14 206. RY ( 1) C 15 1.15 1.85 0.041 37. BD ( 1) C 13- C 14 207. RY ( 2) C 15 0.95 1.31 0.032 37. BD ( 1) C 13- C 14 236. RY ( 1) C 18 0.52 1.85 0.028 38. BD ( 1) C 13- C 18 65. LV ( 1) C 1 1.04 0.46 0.019 38. BD ( 1) C 13- C 18 66. BD*( 1) C 1- C 2 1.75 1.08 0.039 38. BD ( 1) C 13- C 18 67. BD*( 1) C 1- C 13 1.90 1.08 0.040 38. BD ( 1) C 13- C 18 83. BD*( 1) C 13- C 14 2.32 1.12 0.046 38. BD ( 1) C 13- C 18 88. BD*( 1) C 14- H 23 1.60 1.07 0.037 38. BD ( 1) C 13- C 18 94. BD*( 1) C 17- C 18 1.51 1.18 0.038 38. BD ( 1) C 13- C 18 95. BD*( 1) C 17- H 20 1.70 1.08 0.038 38. BD ( 1) C 13- C 18 96. BD*( 1) C 18- H 19 0.84 1.07 0.027 38. BD ( 1) C 13- C 18 111. RY ( 1) C 1 0.61 1.32 0.025 38. BD ( 1) C 13- C 18 113. RY ( 3) C 1 0.68 1.72 0.030 38. BD ( 1) C 13- C 18 196. RY ( 1) C 14 0.51 1.85 0.028 38. BD ( 1) C 13- C 18 226. RY ( 1) C 17 1.14 1.85 0.041 38. BD ( 1) C 13- C 18 227. RY ( 2) C 17 0.95 1.31 0.032 39. BD ( 2) C 13- C 18 65. LV ( 1) C 1 63.79 0.12 0.079 39. BD ( 2) C 13- C 18 66. BD*( 1) C 1- C 2 1.23 0.74 0.027 39. BD ( 2) C 13- C 18 68. BD*( 1) C 1- C 24 1.07 0.74 0.025 39. BD ( 2) C 13- C 18 87. BD*( 2) C 14- C 15 19.17 0.29 0.066 39. BD ( 2) C 13- C 18 92. BD*( 2) C 16- C 17 17.03 0.29 0.063 39. BD ( 2) C 13- C 18 198. RY ( 3) C 14 1.42 1.55 0.042 39. BD ( 2) C 13- C 18 228. RY ( 3) C 17 0.57 2.16 0.031 39. BD ( 2) C 13- C 18 229. RY ( 4) C 17 1.12 0.99 0.030 40. BD ( 1) C 14- C 15 67. BD*( 1) C 1- C 13 2.60 1.08 0.047 40. BD ( 1) C 14- C 15 83. BD*( 1) C 13- C 14 1.68 1.13 0.039 40. BD ( 1) C 14- C 15 88. BD*( 1) C 14- H 23 1.19 1.08 0.032 40. BD ( 1) C 14- C 15 89. BD*( 1) C 15- C 16 1.45 1.17 0.037 40. BD ( 1) C 14- C 15 90. BD*( 1) C 15- H 22 1.08 1.09 0.031 40. BD ( 1) C 14- C 15 93. BD*( 1) C 16- H 21 1.66 1.09 0.038 40. BD ( 1) C 14- C 15 186. RY ( 1) C 13 1.43 1.91 0.047 40. BD ( 1) C 14- C 15 187. RY ( 2) C 13 0.67 1.71 0.030 40. BD ( 1) C 14- C 15 216. RY ( 1) C 16 0.98 1.87 0.038 40. BD ( 1) C 14- C 15 217. RY ( 2) C 16 0.85 1.32 0.030 41. BD ( 2) C 14- C 15 85. BD*( 2) C 13- C 18 17.97 0.27 0.062 41. BD ( 2) C 14- C 15 92. BD*( 2) C 16- C 17 21.83 0.29 0.071 41. BD ( 2) C 14- C 15 209. RY ( 4) C 15 0.63 1.17 0.024 41. BD ( 2) C 14- C 15 219. RY ( 4) C 16 1.57 0.98 0.035 42. BD ( 1) C 14- H 23 84. BD*( 1) C 13- C 18 3.48 1.02 0.053 42. BD ( 1) C 14- H 23 86. BD*( 1) C 14- C 15 0.64 1.08 0.023 42. BD ( 1) C 14- H 23 89. BD*( 1) C 15- C 16 3.12 1.06 0.051 42. BD ( 1) C 14- H 23 186. RY ( 1) C 13 1.09 1.80 0.040 42. BD ( 1) C 14- H 23 206. RY ( 1) C 15 1.07 1.76 0.039 43. BD ( 1) C 15- C 16 86. BD*( 1) C 14- C 15 1.42 1.18 0.037 43. BD ( 1) C 15- C 16 88. BD*( 1) C 14- H 23 1.96 1.07 0.041 43. BD ( 1) C 15- C 16 90. BD*( 1) C 15- H 22 0.99 1.08 0.029 43. BD ( 1) C 15- C 16 91. BD*( 1) C 16- C 17 1.19 1.16 0.033 43. BD ( 1) C 15- C 16 93. BD*( 1) C 16- H 21 0.88 1.08 0.028 43. BD ( 1) C 15- C 16 95. BD*( 1) C 17- H 20 1.80 1.08 0.039 43. BD ( 1) C 15- C 16 196. RY ( 1) C 14 0.96 1.85 0.038 43. BD ( 1) C 15- C 16 197. RY ( 2) C 14 0.91 1.41 0.032 43. BD ( 1) C 15- C 16 226. RY ( 1) C 17 0.92 1.85 0.037 43. BD ( 1) C 15- C 16 227. RY ( 2) C 17 0.97 1.31 0.032 44. BD ( 1) C 15- H 22 83. BD*( 1) C 13- C 14 3.59 1.01 0.054 44. BD ( 1) C 15- H 22 86. BD*( 1) C 14- C 15 0.57 1.07 0.022 44. BD ( 1) C 15- H 22 91. BD*( 1) C 16- C 17 3.05 1.05 0.051 44. BD ( 1) C 15- H 22 196. RY ( 1) C 14 0.88 1.74 0.035 44. BD ( 1) C 15- H 22 216. RY ( 1) C 16 0.92 1.76 0.036 45. BD ( 1) C 16- C 17 89. BD*( 1) C 15- C 16 1.19 1.16 0.033 45. BD ( 1) C 16- C 17 90. BD*( 1) C 15- H 22 1.80 1.08 0.039 45. BD ( 1) C 16- C 17 93. BD*( 1) C 16- H 21 0.88 1.08 0.028 45. BD ( 1) C 16- C 17 94. BD*( 1) C 17- C 18 1.42 1.18 0.037 45. BD ( 1) C 16- C 17 95. BD*( 1) C 17- H 20 1.00 1.08 0.029 45. BD ( 1) C 16- C 17 96. BD*( 1) C 18- H 19 1.96 1.07 0.041 45. BD ( 1) C 16- C 17 206. RY ( 1) C 15 0.92 1.85 0.037 45. BD ( 1) C 16- C 17 207. RY ( 2) C 15 0.97 1.31 0.032 45. BD ( 1) C 16- C 17 236. RY ( 1) C 18 0.96 1.85 0.038 45. BD ( 1) C 16- C 17 237. RY ( 2) C 18 0.91 1.41 0.032 46. BD ( 2) C 16- C 17 85. BD*( 2) C 13- C 18 27.09 0.26 0.075 46. BD ( 2) C 16- C 17 87. BD*( 2) C 14- C 15 17.88 0.28 0.063 46. BD ( 2) C 16- C 17 209. RY ( 4) C 15 1.76 1.16 0.040 46. BD ( 2) C 16- C 17 239. RY ( 4) C 18 1.62 1.50 0.044 47. BD ( 1) C 16- H 21 86. BD*( 1) C 14- C 15 3.20 1.07 0.052 47. BD ( 1) C 16- H 21 94. BD*( 1) C 17- C 18 3.20 1.07 0.052 47. BD ( 1) C 16- H 21 206. RY ( 1) C 15 0.90 1.75 0.036 47. BD ( 1) C 16- H 21 226. RY ( 1) C 17 0.90 1.75 0.036 48. BD ( 1) C 17- C 18 67. BD*( 1) C 1- C 13 2.60 1.08 0.047 48. BD ( 1) C 17- C 18 84. BD*( 1) C 13- C 18 1.67 1.13 0.039 48. BD ( 1) C 17- C 18 91. BD*( 1) C 16- C 17 1.45 1.17 0.037 48. BD ( 1) C 17- C 18 93. BD*( 1) C 16- H 21 1.66 1.09 0.038 48. BD ( 1) C 17- C 18 95. BD*( 1) C 17- H 20 1.08 1.09 0.031 48. BD ( 1) C 17- C 18 96. BD*( 1) C 18- H 19 1.19 1.08 0.032 48. BD ( 1) C 17- C 18 186. RY ( 1) C 13 1.42 1.91 0.046 48. BD ( 1) C 17- C 18 187. RY ( 2) C 13 0.68 1.71 0.030 48. BD ( 1) C 17- C 18 216. RY ( 1) C 16 0.98 1.87 0.038 48. BD ( 1) C 17- C 18 217. RY ( 2) C 16 0.85 1.32 0.030 49. BD ( 1) C 17- H 20 84. BD*( 1) C 13- C 18 3.58 1.01 0.054 49. BD ( 1) C 17- H 20 89. BD*( 1) C 15- C 16 3.05 1.05 0.051 49. BD ( 1) C 17- H 20 94. BD*( 1) C 17- C 18 0.57 1.07 0.022 49. BD ( 1) C 17- H 20 216. RY ( 1) C 16 0.92 1.76 0.036 49. BD ( 1) C 17- H 20 236. RY ( 1) C 18 0.88 1.74 0.035 50. BD ( 1) C 18- H 19 83. BD*( 1) C 13- C 14 3.51 1.03 0.054 50. BD ( 1) C 18- H 19 91. BD*( 1) C 16- C 17 3.13 1.06 0.051 50. BD ( 1) C 18- H 19 94. BD*( 1) C 17- C 18 0.64 1.08 0.023 50. BD ( 1) C 18- H 19 186. RY ( 1) C 13 1.09 1.80 0.040 50. BD ( 1) C 18- H 19 226. RY ( 1) C 17 1.07 1.76 0.039 51. BD ( 1) C 24- C 25 65. LV ( 1) C 1 1.39 0.46 0.023 51. BD ( 1) C 24- C 25 66. BD*( 1) C 1- C 2 1.65 1.08 0.038 51. BD ( 1) C 24- C 25 68. BD*( 1) C 1- C 24 1.91 1.08 0.041 51. BD ( 1) C 24- C 25 98. BD*( 1) C 24- C 29 2.18 1.12 0.044 51. BD ( 1) C 24- C 25 100. BD*( 1) C 25- C 26 1.52 1.18 0.038 51. BD ( 1) C 24- C 25 102. BD*( 1) C 25- H 34 0.84 1.07 0.027 51. BD ( 1) C 24- C 25 104. BD*( 1) C 26- H 33 1.70 1.08 0.038 51. BD ( 1) C 24- C 25 110. BD*( 1) C 29- H 30 1.61 1.07 0.037 51. BD ( 1) C 24- C 25 111. RY ( 1) C 1 0.65 1.32 0.026 51. BD ( 1) C 24- C 25 112. RY ( 2) C 1 0.83 1.72 0.034 51. BD ( 1) C 24- C 25 271. RY ( 1) C 26 1.15 1.85 0.041 51. BD ( 1) C 24- C 25 272. RY ( 2) C 26 0.95 1.31 0.032 51. BD ( 1) C 24- C 25 301. RY ( 1) C 29 0.52 1.85 0.028 52. BD ( 1) C 24- C 29 65. LV ( 1) C 1 1.04 0.46 0.019 52. BD ( 1) C 24- C 29 67. BD*( 1) C 1- C 13 1.75 1.08 0.039 52. BD ( 1) C 24- C 29 68. BD*( 1) C 1- C 24 1.90 1.08 0.040 52. BD ( 1) C 24- C 29 97. BD*( 1) C 24- C 25 2.32 1.12 0.046 52. BD ( 1) C 24- C 29 102. BD*( 1) C 25- H 34 1.60 1.07 0.037 52. BD ( 1) C 24- C 29 108. BD*( 1) C 28- C 29 1.51 1.18 0.038 52. BD ( 1) C 24- C 29 109. BD*( 1) C 28- H 31 1.70 1.08 0.038 52. BD ( 1) C 24- C 29 110. BD*( 1) C 29- H 30 0.84 1.07 0.027 52. BD ( 1) C 24- C 29 111. RY ( 1) C 1 0.61 1.32 0.025 52. BD ( 1) C 24- C 29 112. RY ( 2) C 1 0.97 1.72 0.036 52. BD ( 1) C 24- C 29 261. RY ( 1) C 25 0.51 1.85 0.028 52. BD ( 1) C 24- C 29 291. RY ( 1) C 28 1.14 1.85 0.041 52. BD ( 1) C 24- C 29 292. RY ( 2) C 28 0.95 1.31 0.032 53. BD ( 2) C 24- C 29 65. LV ( 1) C 1 63.79 0.12 0.079 53. BD ( 2) C 24- C 29 66. BD*( 1) C 1- C 2 1.07 0.74 0.025 53. BD ( 2) C 24- C 29 67. BD*( 1) C 1- C 13 1.23 0.74 0.027 53. BD ( 2) C 24- C 29 101. BD*( 2) C 25- C 26 19.17 0.29 0.066 53. BD ( 2) C 24- C 29 106. BD*( 2) C 27- C 28 17.03 0.29 0.063 53. BD ( 2) C 24- C 29 263. RY ( 3) C 25 1.42 1.55 0.042 53. BD ( 2) C 24- C 29 293. RY ( 3) C 28 0.57 2.16 0.031 53. BD ( 2) C 24- C 29 294. RY ( 4) C 28 1.12 0.99 0.030 54. BD ( 1) C 25- C 26 68. BD*( 1) C 1- C 24 2.60 1.08 0.047 54. BD ( 1) C 25- C 26 97. BD*( 1) C 24- C 25 1.68 1.13 0.039 54. BD ( 1) C 25- C 26 102. BD*( 1) C 25- H 34 1.19 1.08 0.032 54. BD ( 1) C 25- C 26 103. BD*( 1) C 26- C 27 1.45 1.17 0.037 54. BD ( 1) C 25- C 26 104. BD*( 1) C 26- H 33 1.08 1.09 0.031 54. BD ( 1) C 25- C 26 107. BD*( 1) C 27- H 32 1.66 1.09 0.038 54. BD ( 1) C 25- C 26 251. RY ( 1) C 24 1.43 1.91 0.047 54. BD ( 1) C 25- C 26 252. RY ( 2) C 24 0.67 1.71 0.030 54. BD ( 1) C 25- C 26 281. RY ( 1) C 27 0.98 1.87 0.038 54. BD ( 1) C 25- C 26 282. RY ( 2) C 27 0.85 1.32 0.030 55. BD ( 2) C 25- C 26 99. BD*( 2) C 24- C 29 17.97 0.27 0.062 55. BD ( 2) C 25- C 26 106. BD*( 2) C 27- C 28 21.83 0.29 0.071 55. BD ( 2) C 25- C 26 274. RY ( 4) C 26 0.63 1.17 0.024 55. BD ( 2) C 25- C 26 284. RY ( 4) C 27 1.57 0.98 0.035 56. BD ( 1) C 25- H 34 98. BD*( 1) C 24- C 29 3.48 1.02 0.053 56. BD ( 1) C 25- H 34 100. BD*( 1) C 25- C 26 0.64 1.08 0.023 56. BD ( 1) C 25- H 34 103. BD*( 1) C 26- C 27 3.12 1.06 0.051 56. BD ( 1) C 25- H 34 251. RY ( 1) C 24 1.09 1.80 0.040 56. BD ( 1) C 25- H 34 271. RY ( 1) C 26 1.07 1.76 0.039 57. BD ( 1) C 26- C 27 100. BD*( 1) C 25- C 26 1.42 1.18 0.037 57. BD ( 1) C 26- C 27 102. BD*( 1) C 25- H 34 1.96 1.07 0.041 57. BD ( 1) C 26- C 27 104. BD*( 1) C 26- H 33 0.99 1.08 0.029 57. BD ( 1) C 26- C 27 105. BD*( 1) C 27- C 28 1.19 1.16 0.033 57. BD ( 1) C 26- C 27 107. BD*( 1) C 27- H 32 0.88 1.08 0.028 57. BD ( 1) C 26- C 27 109. BD*( 1) C 28- H 31 1.80 1.08 0.039 57. BD ( 1) C 26- C 27 261. RY ( 1) C 25 0.96 1.85 0.038 57. BD ( 1) C 26- C 27 262. RY ( 2) C 25 0.91 1.41 0.032 57. BD ( 1) C 26- C 27 291. RY ( 1) C 28 0.92 1.85 0.037 57. BD ( 1) C 26- C 27 292. RY ( 2) C 28 0.97 1.31 0.032 58. BD ( 1) C 26- H 33 97. BD*( 1) C 24- C 25 3.59 1.01 0.054 58. BD ( 1) C 26- H 33 100. BD*( 1) C 25- C 26 0.57 1.07 0.022 58. BD ( 1) C 26- H 33 105. BD*( 1) C 27- C 28 3.05 1.05 0.051 58. BD ( 1) C 26- H 33 261. RY ( 1) C 25 0.88 1.74 0.035 58. BD ( 1) C 26- H 33 281. RY ( 1) C 27 0.92 1.76 0.036 59. BD ( 1) C 27- C 28 103. BD*( 1) C 26- C 27 1.19 1.16 0.033 59. BD ( 1) C 27- C 28 104. BD*( 1) C 26- H 33 1.80 1.08 0.039 59. BD ( 1) C 27- C 28 107. BD*( 1) C 27- H 32 0.88 1.08 0.028 59. BD ( 1) C 27- C 28 108. BD*( 1) C 28- C 29 1.42 1.18 0.037 59. BD ( 1) C 27- C 28 109. BD*( 1) C 28- H 31 1.00 1.08 0.029 59. BD ( 1) C 27- C 28 110. BD*( 1) C 29- H 30 1.96 1.07 0.041 59. BD ( 1) C 27- C 28 271. RY ( 1) C 26 0.92 1.85 0.037 59. BD ( 1) C 27- C 28 272. RY ( 2) C 26 0.97 1.31 0.032 59. BD ( 1) C 27- C 28 301. RY ( 1) C 29 0.96 1.85 0.038 59. BD ( 1) C 27- C 28 302. RY ( 2) C 29 0.91 1.41 0.032 60. BD ( 2) C 27- C 28 99. BD*( 2) C 24- C 29 27.09 0.26 0.075 60. BD ( 2) C 27- C 28 101. BD*( 2) C 25- C 26 17.88 0.28 0.063 60. BD ( 2) C 27- C 28 274. RY ( 4) C 26 1.76 1.16 0.040 60. BD ( 2) C 27- C 28 304. RY ( 4) C 29 1.62 1.50 0.044 61. BD ( 1) C 27- H 32 100. BD*( 1) C 25- C 26 3.20 1.07 0.052 61. BD ( 1) C 27- H 32 108. BD*( 1) C 28- C 29 3.20 1.07 0.052 61. BD ( 1) C 27- H 32 271. RY ( 1) C 26 0.90 1.75 0.036 61. BD ( 1) C 27- H 32 291. RY ( 1) C 28 0.90 1.75 0.036 62. BD ( 1) C 28- C 29 68. BD*( 1) C 1- C 24 2.60 1.08 0.047 62. BD ( 1) C 28- C 29 98. BD*( 1) C 24- C 29 1.67 1.13 0.039 62. BD ( 1) C 28- C 29 105. BD*( 1) C 27- C 28 1.45 1.17 0.037 62. BD ( 1) C 28- C 29 107. BD*( 1) C 27- H 32 1.66 1.09 0.038 62. BD ( 1) C 28- C 29 109. BD*( 1) C 28- H 31 1.08 1.09 0.031 62. BD ( 1) C 28- C 29 110. BD*( 1) C 29- H 30 1.19 1.08 0.032 62. BD ( 1) C 28- C 29 251. RY ( 1) C 24 1.42 1.91 0.046 62. BD ( 1) C 28- C 29 252. RY ( 2) C 24 0.68 1.71 0.030 62. BD ( 1) C 28- C 29 281. RY ( 1) C 27 0.98 1.87 0.038 62. BD ( 1) C 28- C 29 282. RY ( 2) C 27 0.85 1.32 0.030 63. BD ( 1) C 28- H 31 98. BD*( 1) C 24- C 29 3.58 1.01 0.054 63. BD ( 1) C 28- H 31 103. BD*( 1) C 26- C 27 3.05 1.05 0.051 63. BD ( 1) C 28- H 31 108. BD*( 1) C 28- C 29 0.57 1.07 0.022 63. BD ( 1) C 28- H 31 281. RY ( 1) C 27 0.92 1.76 0.036 63. BD ( 1) C 28- H 31 301. RY ( 1) C 29 0.88 1.74 0.035 64. BD ( 1) C 29- H 30 97. BD*( 1) C 24- C 25 3.51 1.03 0.054 64. BD ( 1) C 29- H 30 105. BD*( 1) C 27- C 28 3.13 1.06 0.051 64. BD ( 1) C 29- H 30 108. BD*( 1) C 28- C 29 0.64 1.08 0.023 64. BD ( 1) C 29- H 30 251. RY ( 1) C 24 1.09 1.80 0.040 64. BD ( 1) C 29- H 30 291. RY ( 1) C 28 1.07 1.76 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C19H15) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.39828 2. CR ( 1) C 2 2.00000 -10.35133 3. CR ( 1) C 3 2.00000 -10.33948 4. CR ( 1) C 4 2.00000 -10.32674 5. CR ( 1) C 5 2.00000 -10.33622 6. CR ( 1) C 6 2.00000 -10.32674 7. CR ( 1) C 7 2.00000 -10.33948 8. CR ( 1) C 13 2.00000 -10.35133 9. CR ( 1) C 14 2.00000 -10.33948 10. CR ( 1) C 15 2.00000 -10.32674 11. CR ( 1) C 16 2.00000 -10.33622 12. CR ( 1) C 17 2.00000 -10.32674 13. CR ( 1) C 18 2.00000 -10.33948 14. CR ( 1) C 24 2.00000 -10.35133 15. CR ( 1) C 25 2.00000 -10.33948 16. CR ( 1) C 26 2.00000 -10.32674 17. CR ( 1) C 27 2.00000 -10.33622 18. CR ( 1) C 28 2.00000 -10.32674 19. CR ( 1) C 29 2.00000 -10.33948 20. BD ( 1) C 1- C 2 1.97255 -0.72944 84(v),69(g),70(g),97(v) 67(g),68(g),80(v),72(v) 171(v),131(v),187(v),252(v) 21. BD ( 1) C 1- C 13 1.97255 -0.72944 98(v),83(g),84(g),69(v) 68(g),66(g),94(v),86(v) 236(v),196(v),252(v),122(v) 22. BD ( 1) C 1- C 24 1.97255 -0.72944 70(v),97(g),98(g),83(v) 66(g),67(g),108(v),100(v) 301(v),261(v),122(v),187(v) 23. BD ( 1) C 2- C 3 1.97267 -0.72002 70(g),66(g),76(v),67(v) 82(v),72(g),65(v),141(v) 113(v),142(v),74(g),111(v) 171(v) 24. BD ( 1) C 2- C 7 1.97301 -0.71921 69(g),66(g),68(v),81(v) 74(v),80(g),161(v),65(v) 162(v),82(g),113(v),111(v) 131(v) 25. BD ( 2) C 2- C 7 1.56177 -0.38319 65(v),73(v),78(v),133(v) 68(v),164(v),67(v),114(v) 163(v) 26. BD ( 1) C 3- C 4 1.98140 -0.72605 66(v),69(g),79(v),75(g) 121(v),74(g),76(g),151(v) 152(v),122(v) 27. BD ( 2) C 3- C 4 1.64944 -0.38187 78(v),71(v),154(v),144(g) 28. BD ( 1) C 3- H 12 1.98155 -0.62168 70(v),75(v),121(v),141(v) 72(g) 29. BD ( 1) C 4- C 5 1.98252 -0.71883 74(v),81(v),72(g),77(g) 76(g),162(v),131(v),161(v) 132(v),79(g) 30. BD ( 1) C 4- H 11 1.98166 -0.61051 69(v),77(v),151(v),131(v) 72(g) 31. BD ( 1) C 5- C 6 1.98253 -0.71882 82(v),76(v),80(g),75(g) 81(g),142(v),171(v),141(v) 172(v),79(g) 32. BD ( 2) C 5- C 6 1.57411 -0.37312 71(v),73(v),144(v),174(v) 33. BD ( 1) C 5- H 10 1.98326 -0.61367 80(v),72(v),161(v),141(v) 34. BD ( 1) C 6- C 7 1.98137 -0.72604 66(v),70(g),79(v),77(g) 121(v),82(g),81(g),151(v) 152(v),122(v) 35. BD ( 1) C 6- H 9 1.98163 -0.61050 70(v),75(v),151(v),171(v) 80(g) 36. BD ( 1) C 7- H 8 1.98151 -0.62165 69(v),77(v),121(v),161(v) 80(g) 37. BD ( 1) C 13- C 14 1.97267 -0.72002 84(g),67(g),90(v),68(v) 96(v),86(g),65(v),206(v) 207(v),88(g),111(v),112(v) 236(v) 38. BD ( 1) C 13- C 18 1.97301 -0.71921 83(g),67(g),66(v),95(v) 88(v),94(g),226(v),65(v) 227(v),96(g),113(v),111(v) 196(v) 39. BD ( 2) C 13- C 18 1.56177 -0.38319 65(v),87(v),92(v),198(v) 66(v),229(v),68(v),228(v) 40. BD ( 1) C 14- C 15 1.98140 -0.72605 67(v),83(g),93(v),89(g) 186(v),88(g),90(g),216(v) 217(v),187(v) 41. BD ( 2) C 14- C 15 1.64944 -0.38187 92(v),85(v),219(v),209(g) 42. BD ( 1) C 14- H 23 1.98155 -0.62168 84(v),89(v),186(v),206(v) 86(g) 43. BD ( 1) C 15- C 16 1.98252 -0.71883 88(v),95(v),86(g),91(g) 90(g),227(v),196(v),226(v) 197(v),93(g) 44. BD ( 1) C 15- H 22 1.98166 -0.61051 83(v),91(v),216(v),196(v) 86(g) 45. BD ( 1) C 16- C 17 1.98253 -0.71882 96(v),90(v),94(g),89(g) 95(g),207(v),236(v),206(v) 237(v),93(g) 46. BD ( 2) C 16- C 17 1.57411 -0.37312 85(v),87(v),209(v),239(v) 47. BD ( 1) C 16- H 21 1.98326 -0.61367 94(v),86(v),226(v),206(v) 48. BD ( 1) C 17- C 18 1.98137 -0.72604 67(v),84(g),93(v),91(g) 186(v),96(g),95(g),216(v) 217(v),187(v) 49. BD ( 1) C 17- H 20 1.98163 -0.61050 84(v),89(v),216(v),236(v) 94(g) 50. BD ( 1) C 18- H 19 1.98151 -0.62165 83(v),91(v),186(v),226(v) 94(g) 51. BD ( 1) C 24- C 25 1.97267 -0.72002 98(g),68(g),104(v),66(v) 110(v),100(g),65(v),271(v) 272(v),102(g),112(v),111(v) 301(v) 52. BD ( 1) C 24- C 29 1.97301 -0.71921 97(g),68(g),67(v),109(v) 102(v),108(g),291(v),65(v) 112(v),292(v),110(g),111(v) 261(v) 53. BD ( 2) C 24- C 29 1.56177 -0.38319 65(v),101(v),106(v),263(v) 67(v),294(v),66(v),293(v) 54. BD ( 1) C 25- C 26 1.98140 -0.72605 68(v),97(g),107(v),103(g) 251(v),102(g),104(g),281(v) 282(v),252(v) 55. BD ( 2) C 25- C 26 1.64944 -0.38187 106(v),99(v),284(v),274(g) 56. BD ( 1) C 25- H 34 1.98155 -0.62168 98(v),103(v),251(v),271(v) 100(g) 57. BD ( 1) C 26- C 27 1.98252 -0.71883 102(v),109(v),100(g),105(g) 104(g),292(v),261(v),291(v) 262(v),107(g) 58. BD ( 1) C 26- H 33 1.98166 -0.61051 97(v),105(v),281(v),261(v) 100(g) 59. BD ( 1) C 27- C 28 1.98253 -0.71882 110(v),104(v),108(g),103(g) 109(g),272(v),301(v),271(v) 302(v),107(g) 60. BD ( 2) C 27- C 28 1.57411 -0.37312 99(v),101(v),274(v),304(v) 61. BD ( 1) C 27- H 32 1.98326 -0.61367 108(v),100(v),291(v),271(v) 62. BD ( 1) C 28- C 29 1.98137 -0.72604 68(v),98(g),107(v),105(g) 251(v),110(g),109(g),281(v) 282(v),252(v) 63. BD ( 1) C 28- H 31 1.98163 -0.61050 98(v),103(v),281(v),301(v) 108(g) 64. BD ( 1) C 29- H 30 1.98151 -0.62165 97(v),105(v),251(v),291(v) 108(g) ------ non-Lewis ---------------------------------- 65. LV ( 1) C 1 0.74526 -0.26058 66. BD*( 1) C 1- C 2 0.02799 0.35858 67. BD*( 1) C 1- C 13 0.02799 0.35858 68. BD*( 1) C 1- C 24 0.02799 0.35858 69. BD*( 1) C 2- C 3 0.02288 0.40427 70. BD*( 1) C 2- C 7 0.02333 0.40257 71. BD*( 2) C 2- C 7 0.41342 -0.11235 72. BD*( 1) C 3- C 4 0.01272 0.46023 73. BD*( 2) C 3- C 4 0.25716 -0.09490 74. BD*( 1) C 3- H 12 0.01198 0.35170 75. BD*( 1) C 4- C 5 0.01407 0.44193 76. BD*( 1) C 4- H 11 0.01148 0.36488 77. BD*( 1) C 5- C 6 0.01408 0.44192 78. BD*( 2) C 5- C 6 0.29184 -0.09476 79. BD*( 1) C 5- H 10 0.01085 0.36512 80. BD*( 1) C 6- C 7 0.01274 0.46022 81. BD*( 1) C 6- H 9 0.01150 0.36486 82. BD*( 1) C 7- H 8 0.01202 0.35165 83. BD*( 1) C 13- C 14 0.02288 0.40427 84. BD*( 1) C 13- C 18 0.02333 0.40257 85. BD*( 2) C 13- C 18 0.41342 -0.11235 86. BD*( 1) C 14- C 15 0.01272 0.46023 87. BD*( 2) C 14- C 15 0.25716 -0.09490 88. BD*( 1) C 14- H 23 0.01198 0.35170 89. BD*( 1) C 15- C 16 0.01407 0.44193 90. BD*( 1) C 15- H 22 0.01148 0.36488 91. BD*( 1) C 16- C 17 0.01408 0.44192 92. BD*( 2) C 16- C 17 0.29184 -0.09476 93. BD*( 1) C 16- H 21 0.01085 0.36512 94. BD*( 1) C 17- C 18 0.01274 0.46022 95. BD*( 1) C 17- H 20 0.01150 0.36486 96. BD*( 1) C 18- H 19 0.01202 0.35165 97. BD*( 1) C 24- C 25 0.02288 0.40427 98. BD*( 1) C 24- C 29 0.02333 0.40257 99. BD*( 2) C 24- C 29 0.41342 -0.11235 100. BD*( 1) C 25- C 26 0.01272 0.46023 101. BD*( 2) C 25- C 26 0.25716 -0.09490 102. BD*( 1) C 25- H 34 0.01198 0.35170 103. BD*( 1) C 26- C 27 0.01407 0.44193 104. BD*( 1) C 26- H 33 0.01148 0.36488 105. BD*( 1) C 27- C 28 0.01408 0.44192 106. BD*( 2) C 27- C 28 0.29184 -0.09476 107. BD*( 1) C 27- H 32 0.01085 0.36512 108. BD*( 1) C 28- C 29 0.01274 0.46022 109. BD*( 1) C 28- H 31 0.01150 0.36486 110. BD*( 1) C 29- H 30 0.01202 0.35165 111. RY ( 1) C 1 0.00506 0.59883 112. RY ( 2) C 1 0.00371 0.99768 113. RY ( 3) C 1 0.00371 0.99768 114. RY ( 4) C 1 0.00075 1.97645 115. RY ( 5) C 1 0.00075 1.97645 116. RY ( 6) C 1 0.00039 0.87651 117. RY ( 7) C 1 0.00007 4.06555 118. RY ( 8) C 1 0.00005 2.04681 119. RY ( 9) C 1 0.00005 2.04681 120. RY (10) C 1 0.00002 2.18334 121. RY ( 1) C 2 0.00469 1.17999 122. RY ( 2) C 2 0.00440 0.98745 123. RY ( 3) C 2 0.00085 0.77915 124. RY ( 4) C 2 0.00078 1.68879 125. RY ( 5) C 2 0.00057 1.08689 126. RY ( 6) C 2 0.00029 1.89537 127. RY ( 7) C 2 0.00013 2.09692 128. RY ( 8) C 2 0.00009 3.77453 129. RY ( 9) C 2 0.00002 2.55830 130. RY (10) C 2 0.00001 2.16630 131. RY ( 1) C 3 0.00457 1.13366 132. RY ( 2) C 3 0.00218 0.68803 133. RY ( 3) C 3 0.00078 1.16790 134. RY ( 4) C 3 0.00052 1.16915 135. RY ( 5) C 3 0.00021 1.07611 136. RY ( 6) C 3 0.00010 2.19044 137. RY ( 7) C 3 0.00004 3.50134 138. RY ( 8) C 3 0.00003 1.79853 139. RY ( 9) C 3 0.00001 2.51264 140. RY (10) C 3 0.00000 2.11875 141. RY ( 1) C 4 0.00491 1.13441 142. RY ( 2) C 4 0.00248 0.59476 143. RY ( 3) C 4 0.00049 1.59988 144. RY ( 4) C 4 0.00035 0.78536 145. RY ( 5) C 4 0.00017 1.24217 146. RY ( 6) C 4 0.00011 1.88865 147. RY ( 7) C 4 0.00005 4.05614 148. RY ( 8) C 4 0.00000 1.99223 149. RY ( 9) C 4 0.00000 1.64090 150. RY (10) C 4 0.00000 2.20642 151. RY ( 1) C 5 0.00471 1.14707 152. RY ( 2) C 5 0.00216 0.59602 153. RY ( 3) C 5 0.00064 1.80124 154. RY ( 4) C 5 0.00029 0.60106 155. RY ( 5) C 5 0.00013 2.20609 156. RY ( 6) C 5 0.00011 0.94156 157. RY ( 7) C 5 0.00004 3.98341 158. RY ( 8) C 5 0.00000 2.02553 159. RY ( 9) C 5 0.00000 2.21517 160. RY (10) C 5 0.00000 1.55882 161. RY ( 1) C 6 0.00491 1.13440 162. RY ( 2) C 6 0.00248 0.59468 163. RY ( 3) C 6 0.00048 1.77418 164. RY ( 4) C 6 0.00036 0.61094 165. RY ( 5) C 6 0.00017 1.24279 166. RY ( 6) C 6 0.00011 1.88832 167. RY ( 7) C 6 0.00005 4.05614 168. RY ( 8) C 6 0.00000 1.99230 169. RY ( 9) C 6 0.00000 1.64092 170. RY (10) C 6 0.00000 2.20644 171. RY ( 1) C 7 0.00457 1.13364 172. RY ( 2) C 7 0.00218 0.68773 173. RY ( 3) C 7 0.00092 1.20084 174. RY ( 4) C 7 0.00050 1.12204 175. RY ( 5) C 7 0.00021 1.09302 176. RY ( 6) C 7 0.00010 2.18977 177. RY ( 7) C 7 0.00004 3.50160 178. RY ( 8) C 7 0.00003 1.79248 179. RY ( 9) C 7 0.00001 2.51585 180. RY (10) C 7 0.00000 2.11896 181. RY ( 1) H 8 0.00085 0.50228 182. RY ( 1) H 9 0.00066 0.45811 183. RY ( 1) H 10 0.00066 0.45784 184. RY ( 1) H 11 0.00066 0.45811 185. RY ( 1) H 12 0.00085 0.50228 186. RY ( 1) C 13 0.00469 1.17999 187. RY ( 2) C 13 0.00440 0.98745 188. RY ( 3) C 13 0.00085 0.77915 189. RY ( 4) C 13 0.00078 1.68879 190. RY ( 5) C 13 0.00057 1.08689 191. RY ( 6) C 13 0.00029 1.89537 192. RY ( 7) C 13 0.00013 2.09692 193. RY ( 8) C 13 0.00009 3.77453 194. RY ( 9) C 13 0.00002 2.55830 195. RY (10) C 13 0.00001 2.16630 196. RY ( 1) C 14 0.00457 1.13366 197. RY ( 2) C 14 0.00218 0.68803 198. RY ( 3) C 14 0.00078 1.16790 199. RY ( 4) C 14 0.00052 1.16915 200. RY ( 5) C 14 0.00021 1.07611 201. RY ( 6) C 14 0.00010 2.19044 202. RY ( 7) C 14 0.00004 3.50134 203. RY ( 8) C 14 0.00003 1.79853 204. RY ( 9) C 14 0.00001 2.51264 205. RY (10) C 14 0.00000 2.11875 206. RY ( 1) C 15 0.00491 1.13441 207. RY ( 2) C 15 0.00248 0.59476 208. RY ( 3) C 15 0.00049 1.59988 209. RY ( 4) C 15 0.00035 0.78536 210. RY ( 5) C 15 0.00017 1.24217 211. RY ( 6) C 15 0.00011 1.88865 212. RY ( 7) C 15 0.00005 4.05614 213. RY ( 8) C 15 0.00000 1.99223 214. RY ( 9) C 15 0.00000 1.64090 215. RY (10) C 15 0.00000 2.20642 216. RY ( 1) C 16 0.00471 1.14707 217. RY ( 2) C 16 0.00216 0.59602 218. RY ( 3) C 16 0.00064 1.80124 219. RY ( 4) C 16 0.00029 0.60106 220. RY ( 5) C 16 0.00013 2.20609 221. RY ( 6) C 16 0.00011 0.94156 222. RY ( 7) C 16 0.00004 3.98341 223. RY ( 8) C 16 0.00000 2.02553 224. RY ( 9) C 16 0.00000 1.55882 225. RY (10) C 16 0.00000 2.21517 226. RY ( 1) C 17 0.00491 1.13440 227. RY ( 2) C 17 0.00248 0.59468 228. RY ( 3) C 17 0.00048 1.77418 229. RY ( 4) C 17 0.00036 0.61094 230. RY ( 5) C 17 0.00017 1.24279 231. RY ( 6) C 17 0.00011 1.88832 232. RY ( 7) C 17 0.00005 4.05614 233. RY ( 8) C 17 0.00000 1.99230 234. RY ( 9) C 17 0.00000 1.64092 235. RY (10) C 17 0.00000 2.20644 236. RY ( 1) C 18 0.00457 1.13364 237. RY ( 2) C 18 0.00218 0.68773 238. RY ( 3) C 18 0.00092 1.20084 239. RY ( 4) C 18 0.00050 1.12204 240. RY ( 5) C 18 0.00021 1.09302 241. RY ( 6) C 18 0.00010 2.18977 242. RY ( 7) C 18 0.00004 3.50160 243. RY ( 8) C 18 0.00003 1.79248 244. RY ( 9) C 18 0.00001 2.51585 245. RY (10) C 18 0.00000 2.11896 246. RY ( 1) H 19 0.00085 0.50228 247. RY ( 1) H 20 0.00066 0.45811 248. RY ( 1) H 21 0.00066 0.45784 249. RY ( 1) H 22 0.00066 0.45811 250. RY ( 1) H 23 0.00085 0.50228 251. RY ( 1) C 24 0.00469 1.17999 252. RY ( 2) C 24 0.00440 0.98745 253. RY ( 3) C 24 0.00085 0.77915 254. RY ( 4) C 24 0.00078 1.68879 255. RY ( 5) C 24 0.00057 1.08689 256. RY ( 6) C 24 0.00029 1.89537 257. RY ( 7) C 24 0.00013 2.09692 258. RY ( 8) C 24 0.00009 3.77453 259. RY ( 9) C 24 0.00002 2.55830 260. RY (10) C 24 0.00001 2.16630 261. RY ( 1) C 25 0.00457 1.13366 262. RY ( 2) C 25 0.00218 0.68803 263. RY ( 3) C 25 0.00078 1.16790 264. RY ( 4) C 25 0.00052 1.16915 265. RY ( 5) C 25 0.00021 1.07611 266. RY ( 6) C 25 0.00010 2.19044 267. RY ( 7) C 25 0.00004 3.50134 268. RY ( 8) C 25 0.00003 1.79853 269. RY ( 9) C 25 0.00001 2.51264 270. RY (10) C 25 0.00000 2.11875 271. RY ( 1) C 26 0.00491 1.13441 272. RY ( 2) C 26 0.00248 0.59476 273. RY ( 3) C 26 0.00049 1.59988 274. RY ( 4) C 26 0.00035 0.78536 275. RY ( 5) C 26 0.00017 1.24217 276. RY ( 6) C 26 0.00011 1.88865 277. RY ( 7) C 26 0.00005 4.05614 278. RY ( 8) C 26 0.00000 1.99223 279. RY ( 9) C 26 0.00000 1.64090 280. RY (10) C 26 0.00000 2.20642 281. RY ( 1) C 27 0.00471 1.14707 282. RY ( 2) C 27 0.00216 0.59602 283. RY ( 3) C 27 0.00064 1.80124 284. RY ( 4) C 27 0.00029 0.60106 285. RY ( 5) C 27 0.00013 2.20609 286. RY ( 6) C 27 0.00011 0.94156 287. RY ( 7) C 27 0.00004 3.98341 288. RY ( 8) C 27 0.00000 2.02553 289. RY ( 9) C 27 0.00000 1.55882 290. RY (10) C 27 0.00000 2.21517 291. RY ( 1) C 28 0.00491 1.13440 292. RY ( 2) C 28 0.00248 0.59468 293. RY ( 3) C 28 0.00048 1.77418 294. RY ( 4) C 28 0.00036 0.61094 295. RY ( 5) C 28 0.00017 1.24279 296. RY ( 6) C 28 0.00011 1.88832 297. RY ( 7) C 28 0.00005 4.05614 298. RY ( 8) C 28 0.00000 1.99230 299. RY ( 9) C 28 0.00000 1.64092 300. RY (10) C 28 0.00000 2.20644 301. RY ( 1) C 29 0.00457 1.13364 302. RY ( 2) C 29 0.00218 0.68773 303. RY ( 3) C 29 0.00092 1.20084 304. RY ( 4) C 29 0.00050 1.12204 305. RY ( 5) C 29 0.00021 1.09302 306. RY ( 6) C 29 0.00010 2.18977 307. RY ( 7) C 29 0.00004 3.50160 308. RY ( 8) C 29 0.00003 1.79248 309. RY ( 9) C 29 0.00001 2.51585 310. RY (10) C 29 0.00000 2.11896 311. RY ( 1) H 30 0.00085 0.50228 312. RY ( 1) H 31 0.00066 0.45811 313. RY ( 1) H 32 0.00066 0.45784 314. RY ( 1) H 33 0.00066 0.45811 315. RY ( 1) H 34 0.00085 0.50228 ------------------------------- Total Lewis 123.62287 ( 96.5804%) Valence non-Lewis 4.18948 ( 3.2730%) Rydberg non-Lewis 0.18765 ( 0.1466%) ------------------------------- Total unit 1 128.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 13 S 1 24 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 D 13 18 D 14 15 S 14 23 S 15 16 S 15 22 D 16 17 S 16 21 S 17 18 S 17 20 S 18 19 S 24 25 D 24 29 D 25 26 S 25 34 S 26 27 S 26 33 D 27 28 S 27 32 S 28 29 S 28 31 S 29 30 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 D3 symmetry, 6 symmetry operator(s), 6 unique atom permutation(s) 68 initial TOPO matrices: NLS = 1; NBI = 67; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 60/68 0.07687858 62 68 0 5712 0 1.540 1.270 2 860/4532 0.07600596 995 5904 -216 1248 0 0.119 0.040 This calculation has attempted to allocate 1129.41 MB of dynamic memory, but NBO is currently configured with only 1024.00 MB. Use the MEMORY keyword to allocate additional memory. NBO analysis completed in 4376.32 CPU seconds (4400 wall seconds) Maximum scratch memory used by NBO was 120347007 words (918.17 MB) Maximum scratch memory used by G16NBO was 159759 words (1.22 MB) Opening RunExU unformatted file "/scratch/webmo-13362/473911/Gau-13442.EUF" Read unf file /scratch/webmo-13362/473911/Gau-13442.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C19H15(+1) trityl D3 NAtoms= 34 NBasis= 315 NBsUse= 315 ICharg= 1 Multip= 1 NE= 128 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 Recovered energy= -732.825097561 dipole= -0.000000000000 -0.000000000000 0.000005675314 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C19H15(1+)\BESSELMAN\10-Apr-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C19H15(+1) trityl D3\\1,1\C\C,1,1.449523\C,2,1.420341622,1,120.743 8113\C,3,1.387527451,2,120.5053614,1,179.2611168,0\C,4,1.400150527,3,1 20.0178917,2,1.47159784,0\C,5,1.400150527,4,120.4166319,3,-0.73862849, 0\C,6,1.387527451,5,120.0178917,4,-0.73862849,0\H,7,1.084448564,6,119. 9098647,5,177.9791619,0\H,6,1.085359414,5,120.0974756,4,178.8573605,0\ H,5,1.086063,4,119.7916841,3,179.2613715,0\H,4,1.085359414,3,119.88340 2,2,-178.1252614,0\H,3,1.084448564,2,119.4934337,7,-177.2609146,0\C,1, 1.449522108,2,119.9999975,3,-146.5160149,0\C,13,1.420342133,1,120.7438 273,2,33.48397777,0\C,14,1.387528228,13,120.505389,1,179.2611259,0\C,1 5,1.400150845,14,120.0178421,13,1.47157157,0\C,16,1.400150721,15,120.4 166818,14,-0.73860462,0\C,17,1.387527317,16,120.0178776,15,-0.73864024 ,0\H,18,1.084448256,17,119.9098973,16,177.9791245,0\H,17,1.085359709,1 6,120.0974847,15,178.8573466,0\H,16,1.086063988,15,119.791648,14,179.2 613832,0\H,15,1.085358797,14,119.8833745,13,-178.1252461,0\H,14,1.0844 47859,13,119.4934231,18,-177.2608756,0\C,1,1.449522108,2,119.9999975,3 ,33.48398511,0\C,24,1.420342546,1,120.7438364,2,-146.5160297,0\C,25,1. 387527317,24,120.5053891,1,179.2611187,0\C,26,1.400150721,25,120.01787 76,24,1.47160079,0\C,27,1.400150845,26,120.4166818,25,-0.73864024,0\C, 28,1.387528228,27,120.0178421,26,-0.73860462,0\H,29,1.084447859,28,119 .9098466,27,177.9791132,0\H,28,1.085358797,27,120.0975524,26,178.85734 23,0\H,27,1.086063988,26,119.7916702,25,179.2613719,0\H,26,1.085359709 ,25,119.883407,24,-178.1252563,0\H,25,1.084448256,24,119.4933715,29,-1 77.260883,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-732.8250976\RMSD=4 .546e-09\Dipole=0.0000031,0.0000047,0.\Quadrupole=0.8698634,-10.883435 8,10.0135724,-13.8230301,0.,0.\PG=C03 [C3(C1),X(C18H15)]\\@ The archive entry for this job was punched. WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 13 hours 31 minutes 11.4 seconds. Elapsed time: 0 days 1 hours 13 minutes 43.9 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 10 12:45:14 2020.