Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609260/Gau-6860.inp" -scrdir="/scratch/webmo-5066/609260/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6861. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------- C19H15(+1) ---------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 C 10 B10 9 A9 4 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 14 A16 15 D15 0 H 12 B18 13 A17 14 D16 0 H 11 B19 12 A18 13 D17 0 C 9 B20 10 A19 11 D18 0 C 21 B21 9 A20 10 D19 0 C 22 B22 21 A21 9 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 C 21 B25 22 A24 23 D23 0 H 26 B26 21 A25 22 D24 0 H 25 B27 26 A26 21 D25 0 H 24 B28 23 A27 22 D26 0 H 23 B29 22 A28 21 D27 0 H 22 B30 23 A29 24 D28 0 H 3 B31 2 A30 1 D29 0 H 2 B32 1 A31 6 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.54 B9 1.54 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.54 B21 1.4245 B22 1.4245 B23 1.4245 B24 1.4245 B25 1.4245 B26 1.09 B27 1.09 B28 1.09 B29 1.09 B30 1.09 B31 1.09 B32 1.09 B33 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 120. A25 120. A26 120. A27 120. A28 120. A29 120. A30 120. A31 120. A32 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 180. D9 180. D10 0. D11 0. D12 0. D13 -180. D14 180. D15 180. D16 180. D17 -180. D18 0. D19 -180. D20 180. D21 0. D22 0. D23 0. D24 -180. D25 -180. D26 -180. D27 -180. D28 180. D29 180. D30 -180. D31 -180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 1 0 3.411274 0.000000 -0.545000 9 6 0 3.800985 0.000000 2.194500 10 6 0 3.800985 0.000000 3.734500 11 6 0 5.034639 -0.000000 4.446750 12 6 0 5.034639 -0.000000 5.871250 13 6 0 3.800985 0.000000 6.583500 14 6 0 2.567332 0.000000 5.871250 15 6 0 2.567332 0.000000 4.446750 16 1 0 1.623365 0.000000 3.901750 17 1 0 1.623365 0.000000 6.416250 18 1 0 3.800985 0.000000 7.673500 19 1 0 5.978606 -0.000000 6.416250 20 1 0 5.978606 -0.000000 3.901750 21 6 0 5.134665 0.000000 1.424500 22 6 0 5.134665 0.000000 0.000000 23 6 0 6.368318 0.000000 -0.712250 24 6 0 7.601971 0.000000 0.000000 25 6 0 7.601971 0.000000 1.424500 26 6 0 6.368318 0.000000 2.136750 27 1 0 6.368318 -0.000000 3.226750 28 1 0 8.545939 0.000000 1.969500 29 1 0 8.545939 0.000000 -0.545000 30 1 0 6.368318 0.000000 -1.802250 31 1 0 4.190697 0.000000 -0.545000 32 1 0 1.233653 0.000000 3.226750 33 1 0 -0.943968 -0.000000 1.969500 34 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 C 4.389000 3.878194 2.567982 1.540000 2.567982 10 C 5.328600 4.447875 3.023905 2.667358 3.965500 11 C 6.717230 5.872102 4.447875 3.965500 5.134665 12 C 7.734285 6.717230 5.328600 5.134665 6.408024 13 C 7.601971 6.408024 5.134665 5.328600 6.717230 14 C 6.408024 5.134665 3.965500 4.447875 5.872102 15 C 5.134665 3.965500 2.667358 3.023905 4.447875 16 H 4.225987 2.961770 1.807512 2.617060 3.991978 17 H 6.618427 5.249084 4.297208 5.062589 6.471515 18 H 8.563299 7.314198 6.103015 6.389734 7.788537 19 H 8.769949 7.788537 6.389734 6.103015 7.314198 20 H 7.139145 6.471515 5.062589 4.297208 5.249084 21 C 5.328600 5.134665 3.965500 2.667358 3.023905 22 C 5.134665 5.328600 4.447875 3.023905 2.667358 23 C 6.408024 6.717230 5.872102 4.447875 3.965500 24 C 7.601971 7.734285 6.717230 5.328600 5.134665 25 C 7.734285 7.601971 6.408024 5.134665 5.328600 26 C 6.717230 6.408024 5.134665 3.965500 4.447875 27 H 7.139145 6.618427 5.249084 4.297208 5.062589 28 H 8.769949 8.563299 7.314198 6.103015 6.389734 29 H 8.563299 8.769949 7.788537 6.389734 6.103015 30 H 6.618427 7.139145 6.471515 5.062589 4.297208 31 H 4.225987 4.630429 3.991978 2.617060 1.807512 32 H 3.454536 2.184034 1.090000 2.184034 3.454536 33 H 2.184034 1.090000 2.184034 3.454536 3.939000 34 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 2.184034 2.514500 0.000000 9 C 3.878194 4.750285 2.767081 0.000000 10 C 5.134665 6.103015 4.297208 1.540000 0.000000 11 C 6.408024 7.314198 5.249084 2.567982 1.424500 12 C 7.601971 8.563299 6.618427 3.878194 2.467306 13 C 7.734285 8.769949 7.139145 4.389000 2.849000 14 C 6.717230 7.788537 6.471515 3.878194 2.467306 15 C 5.328600 6.389734 5.062589 2.567982 1.424500 16 H 4.630429 5.717298 4.792724 2.767081 2.184034 17 H 7.139145 8.227735 7.187185 4.750285 3.454536 18 H 8.769949 9.817384 8.227735 5.479000 3.939000 19 H 8.563299 9.489906 7.419582 4.750285 3.454536 20 H 6.618427 7.419582 5.134665 2.767081 2.184034 21 C 4.447875 5.062589 2.617060 1.540000 2.667358 22 C 3.965500 4.297208 1.807512 2.567982 3.965500 23 C 5.134665 5.249084 2.961770 3.878194 5.134665 24 C 6.408024 6.618427 4.225987 4.389000 5.328600 25 C 6.717230 7.139145 4.630429 3.878194 4.447875 26 C 5.872102 6.471515 3.991978 2.567982 3.023905 27 H 6.471515 7.187185 4.792724 2.767081 2.617060 28 H 7.788537 8.227735 5.717298 4.750285 5.062589 29 H 7.314198 7.419582 5.134665 5.479000 6.389734 30 H 5.249084 5.134665 3.213220 4.750285 6.103015 31 H 2.961770 3.213220 0.779423 2.767081 4.297208 32 H 3.939000 5.029000 4.355242 2.767081 2.617060 33 H 3.454536 4.355242 5.029000 4.750285 5.062589 34 H 2.184034 2.514500 4.355242 5.479000 6.389734 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 C 2.467306 2.849000 2.467306 1.424500 0.000000 16 H 3.454536 3.939000 3.454536 2.184034 1.090000 17 H 3.939000 3.454536 2.184034 1.090000 2.184034 18 H 3.454536 2.184034 1.090000 2.184034 3.454536 19 H 2.184034 1.090000 2.184034 3.454536 3.939000 20 H 1.090000 2.184034 3.454536 3.939000 3.454536 21 C 3.023905 4.447875 5.328600 5.134665 3.965500 22 C 4.447875 5.872102 6.717230 6.408024 5.134665 23 C 5.328600 6.717230 7.734285 7.601971 6.408024 24 C 5.134665 6.408024 7.601971 7.734285 6.717230 25 C 3.965500 5.134665 6.408024 6.717230 5.872102 26 C 2.667358 3.965500 5.134665 5.328600 4.447875 27 H 1.807512 2.961770 4.225987 4.630429 3.991978 28 H 4.297208 5.249084 6.618427 7.139145 6.471515 29 H 6.103015 7.314198 8.563299 8.769949 7.788537 30 H 6.389734 7.788537 8.769949 8.563299 7.314198 31 H 5.062589 6.471515 7.139145 6.618427 5.249084 32 H 3.991978 4.630429 4.225987 2.961770 1.807512 33 H 6.471515 7.139145 6.618427 5.249084 4.297208 34 H 7.788537 8.769949 8.563299 7.314198 6.103015 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.355242 2.514500 0.000000 19 H 5.029000 4.355242 2.514500 0.000000 20 H 4.355242 5.029000 4.355242 2.514500 0.000000 21 C 4.297208 6.103015 6.389734 5.062589 2.617060 22 C 5.249084 7.314198 7.788537 6.471515 3.991978 23 C 6.618427 8.563299 8.769949 7.139145 4.630429 24 C 7.139145 8.769949 8.563299 6.618427 4.225987 25 C 6.471515 7.788537 7.314198 5.249084 2.961770 26 C 5.062589 6.389734 6.103015 4.297208 1.807512 27 H 4.792724 5.717298 5.134665 3.213220 0.779423 28 H 7.187185 8.227735 7.419582 5.134665 3.213220 29 H 8.227735 9.817384 9.489906 7.419582 5.134665 30 H 7.419582 9.489906 9.817384 8.227735 5.717298 31 H 5.134665 7.419582 8.227735 7.187185 4.792724 32 H 0.779423 3.213220 5.134665 5.717298 4.792724 33 H 3.213220 5.134665 7.419582 8.227735 7.187185 34 H 5.134665 7.419582 9.489906 9.817384 8.227735 21 22 23 24 25 21 C 0.000000 22 C 1.424500 0.000000 23 C 2.467306 1.424500 0.000000 24 C 2.849000 2.467306 1.424500 0.000000 25 C 2.467306 2.849000 2.467306 1.424500 0.000000 26 C 1.424500 2.467306 2.849000 2.467306 1.424500 27 H 2.184034 3.454536 3.939000 3.454536 2.184034 28 H 3.454536 3.939000 3.454536 2.184034 1.090000 29 H 3.939000 3.454536 2.184034 1.090000 2.184034 30 H 3.454536 2.184034 1.090000 2.184034 3.454536 31 H 2.184034 1.090000 2.184034 3.454536 3.939000 32 H 4.297208 5.062589 6.471515 7.139145 6.618427 33 H 6.103015 6.389734 7.788537 8.769949 8.563299 34 H 6.389734 6.103015 7.314198 8.563299 8.769949 26 27 28 29 30 26 C 0.000000 27 H 1.090000 0.000000 28 H 2.184034 2.514500 0.000000 29 H 3.454536 4.355242 2.514500 0.000000 30 H 3.939000 5.029000 4.355242 2.514500 0.000000 31 H 3.454536 4.355242 5.029000 4.355242 2.514500 32 H 5.249084 5.134665 7.419582 8.227735 7.187185 33 H 7.314198 7.419582 9.489906 9.817384 8.227735 34 H 7.788537 8.227735 9.817384 9.489906 7.419582 31 32 33 34 31 H 0.000000 32 H 4.792724 0.000000 33 H 5.717298 2.514500 0.000000 34 H 5.134665 4.355242 2.514500 0.000000 Stoichiometry C19H15(1+) Framework group D3H[O(C),3C2(.CCH),SGH(C12H12)] Deg. of freedom 11 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.800985 -2.194500 -0.000000 2 6 0 2.567332 -2.906750 -0.000000 3 6 0 1.333679 -2.194500 -0.000000 4 6 0 1.333679 -0.770000 -0.000000 5 6 0 2.567332 -0.057750 -0.000000 6 6 0 3.800985 -0.770000 -0.000000 7 1 0 4.744953 -0.225000 -0.000000 8 1 0 2.567332 1.032250 -0.000000 9 6 0 0.000000 0.000000 0.000000 10 6 0 -1.333679 -0.770000 -0.000000 11 6 0 -2.567332 -0.057750 -0.000000 12 6 0 -3.800985 -0.770000 -0.000000 13 6 0 -3.800985 -2.194500 -0.000000 14 6 0 -2.567332 -2.906750 -0.000000 15 6 0 -1.333679 -2.194500 -0.000000 16 1 0 -0.389711 -2.739500 -0.000000 17 1 0 -2.567332 -3.996750 -0.000000 18 1 0 -4.744953 -2.739500 0.000000 19 1 0 -4.744953 -0.225000 -0.000000 20 1 0 -2.567332 1.032250 -0.000000 21 6 0 0.000000 1.540000 0.000000 22 6 0 1.233653 2.252250 -0.000000 23 6 0 1.233653 3.676750 -0.000000 24 6 0 0.000000 4.389000 0.000000 25 6 0 -1.233653 3.676750 0.000000 26 6 0 -1.233653 2.252250 0.000000 27 1 0 -2.177621 1.707250 -0.000000 28 1 0 -2.177621 4.221750 -0.000000 29 1 0 0.000000 5.479000 0.000000 30 1 0 2.177621 4.221750 0.000000 31 1 0 2.177621 1.707250 0.000000 32 1 0 0.389711 -2.739500 0.000000 33 1 0 2.567332 -3.996750 0.000000 34 1 0 4.744953 -2.739500 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3872510 0.3872510 0.1936255 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 23 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 24 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 25 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 26 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 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 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 111 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 128 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 111 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1244.1684511118 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 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= 3.12D-04 NBF= 128 35 111 41 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 128 35 111 41 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 (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (E') (E') (A2') (A1') (E') (E') (E') (E') (A2") (E") (E") (E') (E') (A2') (A2") (E") (E") (A1") (E") (E") Virtual (A2") (E") (E") (E") (E") (A1") (A2") (A1') (E") (E") (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (A1') (A2') (E') (E') (E') (E') (E') (E') (A1') (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (A2') (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E") (E") (E") (E") (A2") (E') (E') (A2') (A1") (A1') (E') (E') (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (A1') (A2') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (E') (E') (E") (E") (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (E") (E") (A1") (A2") (A1') (E") (E") (A1") (E") (E") (A2') (E') (E') (A2') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') (A2') (E') (E') (A1') (A1') (E') (E') (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A1") (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E") (E") (A2') (E') (E') (E") (E") (E") (E") (A2") (A1") (A2") (E") (E") (A1') (E') (E') (E') (E') (A1") (E") (E") (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -732.487330433 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (A2") (A2') (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (E") (E") (E") (E") (A1") Virtual (A2") (E") (E") (E") (E") (A1") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (A2') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (E') (E') (A2') (A1') (A2') (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E") (E") (E") (E") (A2") (E') (E') (A2') (A1") (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (E') (E') (A2') (A1') (A2') (E') (E') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A1') (E') (E') (E") (E") (A1') (A2") (E") (E") (A1") (A2") (E") (E") (A1") (E") (E") (E') (E') (A2') (A2') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (E") (E") (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1") (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E") (E") (E') (E') (A2') (E") (E") (A1") (E") (E") (A2") (A2") (E") (E") (A1') (E') (E') (A1") (E') (E') (E") (E") (A2') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.42827 -10.36678 -10.36678 -10.36678 -10.34209 Alpha occ. eigenvalues -- -10.34209 -10.34209 -10.33657 -10.33657 -10.33657 Alpha occ. eigenvalues -- -10.33656 -10.33656 -10.33656 -10.33520 -10.33520 Alpha occ. eigenvalues -- -10.33520 -10.33519 -10.33519 -10.33519 -1.01824 Alpha occ. eigenvalues -- -0.98547 -0.98547 -0.93037 -0.91592 -0.91592 Alpha occ. eigenvalues -- -0.87454 -0.87454 -0.86901 -0.84190 -0.79010 Alpha occ. eigenvalues -- -0.79010 -0.75443 -0.73980 -0.73980 -0.71719 Alpha occ. eigenvalues -- -0.68028 -0.65538 -0.65538 -0.63619 -0.63619 Alpha occ. eigenvalues -- -0.59107 -0.58980 -0.58980 -0.57307 -0.56208 Alpha occ. eigenvalues -- -0.56208 -0.53191 -0.52363 -0.51953 -0.51953 Alpha occ. eigenvalues -- -0.51223 -0.50773 -0.50773 -0.49533 -0.49533 Alpha occ. eigenvalues -- -0.43834 -0.43662 -0.43662 -0.41992 -0.39397 Alpha occ. eigenvalues -- -0.39397 -0.38268 -0.38268 -0.38071 Alpha virt. eigenvalues -- -0.27197 -0.15437 -0.15437 -0.14672 -0.14672 Alpha virt. eigenvalues -- -0.13090 -0.08930 -0.07713 -0.01865 -0.01865 Alpha virt. eigenvalues -- 0.00495 0.00495 0.00925 0.01120 0.01120 Alpha virt. eigenvalues -- 0.02186 0.04513 0.04646 0.04646 0.05983 Alpha virt. eigenvalues -- 0.06320 0.06320 0.07367 0.08377 0.08377 Alpha virt. eigenvalues -- 0.11867 0.11867 0.15187 0.15187 0.16262 Alpha virt. eigenvalues -- 0.17261 0.19210 0.19220 0.19819 0.19819 Alpha virt. eigenvalues -- 0.22610 0.22610 0.31692 0.32001 0.32001 Alpha virt. eigenvalues -- 0.32864 0.34852 0.36607 0.36607 0.38539 Alpha virt. eigenvalues -- 0.38539 0.39038 0.39038 0.39488 0.40116 Alpha virt. eigenvalues -- 0.40116 0.41914 0.42412 0.42936 0.42936 Alpha virt. eigenvalues -- 0.43092 0.43092 0.43513 0.43513 0.43886 Alpha virt. eigenvalues -- 0.44479 0.45794 0.47192 0.47192 0.47728 Alpha virt. eigenvalues -- 0.47987 0.47987 0.48441 0.49188 0.49188 Alpha virt. eigenvalues -- 0.49872 0.53023 0.53023 0.56729 0.56729 Alpha virt. eigenvalues -- 0.57489 0.61217 0.61217 0.61580 0.62659 Alpha virt. eigenvalues -- 0.65583 0.67288 0.67288 0.67498 0.69011 Alpha virt. eigenvalues -- 0.69011 0.70822 0.70822 0.70914 0.72296 Alpha virt. eigenvalues -- 0.72392 0.72392 0.77140 0.77140 0.77928 Alpha virt. eigenvalues -- 0.78592 0.79242 0.79242 0.80558 0.80558 Alpha virt. eigenvalues -- 0.81623 0.85979 0.86406 0.87938 0.87938 Alpha virt. eigenvalues -- 0.94464 0.94464 0.95945 0.95997 0.95997 Alpha virt. eigenvalues -- 0.96629 1.03852 1.03852 1.07686 1.07686 Alpha virt. eigenvalues -- 1.07961 1.08360 1.10670 1.10670 1.11336 Alpha virt. eigenvalues -- 1.12282 1.12282 1.15095 1.15095 1.15342 Alpha virt. eigenvalues -- 1.15342 1.24968 1.26035 1.26035 1.26286 Alpha virt. eigenvalues -- 1.28957 1.28957 1.29428 1.29428 1.29584 Alpha virt. eigenvalues -- 1.29690 1.32814 1.32814 1.33078 1.34342 Alpha virt. eigenvalues -- 1.34860 1.34860 1.36480 1.36705 1.36705 Alpha virt. eigenvalues -- 1.36890 1.36890 1.37987 1.46167 1.48901 Alpha virt. eigenvalues -- 1.48901 1.55173 1.57394 1.58145 1.58145 Alpha virt. eigenvalues -- 1.62472 1.65540 1.65540 1.68513 1.71735 Alpha virt. eigenvalues -- 1.71867 1.71867 1.75993 1.75993 1.76818 Alpha virt. eigenvalues -- 1.76818 1.76975 1.79963 1.79963 1.86646 Alpha virt. eigenvalues -- 1.86646 1.87673 1.90175 1.92832 1.92832 Alpha virt. eigenvalues -- 1.97649 1.97687 1.97687 1.98295 1.98466 Alpha virt. eigenvalues -- 1.98466 1.99034 2.01752 2.03361 2.03361 Alpha virt. eigenvalues -- 2.05199 2.05199 2.07806 2.07806 2.09630 Alpha virt. eigenvalues -- 2.12466 2.12466 2.12996 2.13238 2.13238 Alpha virt. eigenvalues -- 2.13485 2.14244 2.24361 2.24361 2.29093 Alpha virt. eigenvalues -- 2.33892 2.33892 2.45317 2.45461 2.45461 Alpha virt. eigenvalues -- 2.46111 2.46111 2.47476 2.47770 2.51618 Alpha virt. eigenvalues -- 2.51618 2.52299 2.53963 2.53963 2.58356 Alpha virt. eigenvalues -- 2.58356 2.60073 2.64788 2.64788 2.64977 Alpha virt. eigenvalues -- 2.68172 2.68172 2.69131 2.76767 2.80597 Alpha virt. eigenvalues -- 2.80597 2.88542 2.98946 2.98946 3.15086 Alpha virt. eigenvalues -- 3.24268 3.24268 3.83231 3.93187 3.93187 Alpha virt. eigenvalues -- 3.93267 3.97143 3.97143 4.01057 4.01147 Alpha virt. eigenvalues -- 4.01147 4.05187 4.19348 4.19348 4.20579 Alpha virt. eigenvalues -- 4.20579 4.21714 4.30194 4.50413 4.50413 Alpha virt. eigenvalues -- 4.59383 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (E')--O Eigenvalues -- -10.42827 -10.36678 -10.36678 -10.36678 -10.34209 1 1 C 1S 0.00000 0.00006 -0.00010 -0.00009 0.70131 2 2S 0.00003 0.00007 -0.00012 -0.00014 0.03491 3 2PX 0.00001 0.00000 0.00000 -0.00000 -0.00019 4 2PY -0.00001 0.00000 0.00000 0.00000 0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00070 -0.00124 0.00215 0.00223 -0.01288 7 3PX 0.00033 0.00058 -0.00102 -0.00101 0.00297 8 3PY -0.00019 -0.00035 0.00058 0.00058 -0.00174 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00000 0.00000 -0.00001 -0.00000 -0.00649 11 4YY -0.00000 0.00000 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-0.059646 -0.037514 -0.026087 27 H 0.000791 -0.051187 -0.071786 0.004867 0.000709 0.003938 28 H -0.000001 0.000791 0.003281 0.000520 0.003540 -0.035567 29 H -0.000000 0.000008 0.000479 0.004020 -0.036414 0.360845 30 H 0.000000 -0.000000 0.003281 -0.034470 0.363136 -0.035567 31 H -0.000000 0.000061 -0.071786 0.366985 -0.018760 0.003938 32 H -0.000000 0.000061 -0.000135 0.000007 0.000000 -0.000000 33 H 0.000000 -0.000000 0.000001 -0.000000 0.000000 0.000000 34 H 0.000000 -0.000000 0.000000 0.000001 -0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 2 C -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 3 C -0.000001 -0.000119 0.000016 -0.000000 0.000000 0.000000 4 C -0.000098 0.006364 -0.000135 0.000001 0.000000 -0.000007 5 C 0.000011 -0.000899 0.000007 -0.000000 0.000001 0.000205 6 C -0.000000 0.000009 0.000000 0.000000 -0.000000 0.000000 7 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 8 H -0.000042 -0.000850 0.000061 -0.000000 0.000008 0.000791 9 C 0.004701 -0.016688 -0.002610 -0.000116 0.000002 -0.000116 10 C 0.000928 -0.024045 0.004760 -0.000007 0.000000 0.000001 11 C 0.002760 -0.059810 -0.095882 0.000205 0.000001 -0.000000 12 C -0.000205 0.002760 0.004141 0.000000 -0.000000 0.000000 13 C 0.000001 -0.000058 -0.000237 0.000000 0.000000 0.000000 14 C -0.000000 0.000011 -0.000042 0.000000 -0.000000 0.000000 15 C 0.000009 -0.000899 -0.000850 0.000000 0.000000 -0.000000 16 H 0.000000 0.000007 0.000061 -0.000000 -0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 H -0.000000 0.000001 0.000008 -0.000000 -0.000000 0.000000 19 H 0.000000 0.000205 0.000791 -0.000001 -0.000000 0.000000 20 H 0.004141 -0.095882 -0.051187 0.000791 0.000008 -0.000000 21 C -0.027042 0.488591 -0.071786 0.003281 0.000479 0.003281 22 C -0.037514 -0.059646 0.004867 0.000520 0.004020 -0.034470 23 C -0.029103 -0.037514 0.000709 0.003540 -0.036414 0.363136 24 C 0.516040 -0.026087 0.003938 -0.035567 0.360845 -0.035567 25 C 4.915382 0.490782 -0.018760 0.363136 -0.036414 0.003540 26 C 0.490782 5.103441 0.366985 -0.034470 0.004020 0.000520 27 H -0.018760 0.366985 0.706365 -0.006654 -0.000155 0.000013 28 H 0.363136 -0.034470 -0.006654 0.526495 -0.003537 -0.000131 29 H -0.036414 0.004020 -0.000155 -0.003537 0.521389 -0.003537 30 H 0.003540 0.000520 0.000013 -0.000131 -0.003537 0.526495 31 H 0.000709 0.004867 -0.000449 0.000013 -0.000155 -0.006654 32 H -0.000000 0.000016 -0.000013 0.000000 -0.000000 -0.000000 33 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 34 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 31 32 33 34 1 C -0.000237 0.003938 -0.035567 0.360845 2 C -0.000042 -0.018760 0.363136 -0.036414 3 C -0.000850 0.366985 -0.034470 0.004020 4 C 0.004760 -0.071786 0.003281 0.000479 5 C -0.095882 0.004867 0.000520 0.004020 6 C 0.004141 0.000709 0.003540 -0.036414 7 H 0.000791 0.000013 -0.000131 -0.003537 8 H -0.051187 -0.000449 0.000013 -0.000155 9 C -0.002610 -0.002610 -0.000116 0.000002 10 C -0.000135 0.004760 -0.000007 0.000000 11 C 0.000007 -0.000850 0.000000 0.000000 12 C 0.000000 -0.000042 0.000000 -0.000000 13 C -0.000000 -0.000237 0.000000 0.000000 14 C -0.000000 0.004141 0.000000 -0.000000 15 C 0.000016 -0.095882 0.000205 0.000001 16 H -0.000013 -0.051187 0.000791 0.000008 17 H 0.000000 0.000791 -0.000001 -0.000000 18 H -0.000000 0.000008 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 0.000000 20 H 0.000061 0.000061 -0.000000 -0.000000 21 C -0.071786 -0.000135 0.000001 0.000000 22 C 0.366985 0.000007 -0.000000 0.000001 23 C -0.018760 0.000000 0.000000 -0.000000 24 C 0.003938 -0.000000 0.000000 0.000000 25 C 0.000709 -0.000000 0.000000 -0.000000 26 C 0.004867 0.000016 -0.000000 0.000000 27 H -0.000449 -0.000013 0.000000 -0.000000 28 H 0.000013 0.000000 -0.000000 0.000000 29 H -0.000155 -0.000000 0.000000 -0.000000 30 H -0.006654 -0.000000 0.000000 -0.000000 31 H 0.706365 0.000061 -0.000000 0.000008 32 H 0.000061 0.706365 -0.006654 -0.000155 33 H -0.000000 -0.006654 0.526495 -0.003537 34 H 0.000008 -0.000155 -0.003537 0.521389 Mulliken charges: 1 1 C -0.094248 2 C -0.152963 3 C -0.111612 4 C 0.094790 5 C -0.111612 6 C -0.152963 7 H 0.182501 8 H 0.156040 9 C -0.013745 10 C 0.094790 11 C -0.111612 12 C -0.152963 13 C -0.094248 14 C -0.152963 15 C -0.111612 16 H 0.156040 17 H 0.182501 18 H 0.189442 19 H 0.182501 20 H 0.156040 21 C 0.094790 22 C -0.111612 23 C -0.152963 24 C -0.094248 25 C -0.152963 26 C -0.111612 27 H 0.156040 28 H 0.182501 29 H 0.189442 30 H 0.182501 31 H 0.156040 32 H 0.156040 33 H 0.182501 34 H 0.189442 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095194 2 C 0.029538 3 C 0.044428 4 C 0.094790 5 C 0.044428 6 C 0.029538 9 C -0.013745 10 C 0.094790 11 C 0.044428 12 C 0.029538 13 C 0.095194 14 C 0.029538 15 C 0.044428 21 C 0.094790 22 C 0.044428 23 C 0.029538 24 C 0.095194 25 C 0.029538 26 C 0.044428 Electronic spatial extent (au): = 5310.8291 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= -56.6776 YY= -56.6776 ZZ= -114.8350 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3858 YY= 19.3858 ZZ= -38.7716 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 44.3080 ZZZ= 0.0000 XYY= 0.0000 XXY= -44.3080 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2616.9414 YYYY= -2616.9414 ZZZZ= -118.1466 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -872.3138 XXZZ= -670.9974 YYZZ= -670.9974 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.244168451112D+03 E-N=-4.164781397781D+03 KE= 7.251235471839D+02 Symmetry A1 KE= 4.026690106316D+02 Symmetry A2 KE= 8.701973354670D+00 Symmetry B1 KE= 3.034902582737D+02 Symmetry B2 KE= 1.026230492391D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -10.428267 15.891251 2 (E')--O -10.366782 15.884054 3 (E')--O -10.366782 15.884054 4 (A1')--O -10.366778 15.884425 5 (E')--O -10.342090 15.882271 6 (E')--O -10.342090 15.882271 7 (A1')--O -10.342089 15.882123 8 (A2')--O -10.336573 15.878917 9 (E')--O -10.336570 15.879035 10 (E')--O -10.336570 15.879035 11 (E')--O -10.336561 15.878922 12 (E')--O -10.336561 15.878922 13 (A1')--O -10.336556 15.878907 14 (A2')--O -10.335200 15.883455 15 (E')--O -10.335199 15.883475 16 (E')--O -10.335199 15.883475 17 (E')--O -10.335187 15.885491 18 (E')--O -10.335187 15.885491 19 (A1')--O -10.335187 15.885333 20 (A1')--O -1.018239 1.378922 21 (E')--O -0.985466 1.445435 22 (E')--O -0.985466 1.445435 23 (A1')--O -0.930368 1.499741 24 (E')--O -0.915921 1.342363 25 (E')--O -0.915921 1.342363 26 (E')--O -0.874538 1.645460 27 (E')--O -0.874538 1.645460 28 (A2')--O -0.869010 1.637115 29 (A1')--O -0.841897 1.350416 30 (E')--O -0.790100 1.352544 31 (E')--O -0.790100 1.352544 32 (A1')--O -0.754428 1.199305 33 (E')--O -0.739798 1.492745 34 (E')--O -0.739798 1.492745 35 (A2')--O -0.717190 1.600133 36 (A1')--O -0.680284 1.499752 37 (E')--O -0.655377 1.361747 38 (E')--O -0.655377 1.361747 39 (E')--O -0.636189 1.173714 40 (E')--O -0.636189 1.173714 41 (A1')--O -0.591068 1.207727 42 (E')--O -0.589802 1.343726 43 (E')--O -0.589802 1.343726 44 (A2')--O -0.573074 1.471577 45 (E')--O -0.562078 1.423174 46 (E')--O -0.562078 1.423174 47 (A2")--O -0.531908 0.893564 48 (A2')--O -0.523628 1.316026 49 (E')--O -0.519527 1.460820 50 (E')--O -0.519527 1.460820 51 (A1')--O -0.512232 1.432282 52 (E')--O -0.507733 1.367731 53 (E')--O -0.507733 1.367731 54 (E")--O -0.495332 0.951564 55 (E")--O -0.495332 0.951564 56 (A2")--O -0.438341 1.034762 57 (E')--O -0.436625 1.641612 58 (E')--O -0.436625 1.641612 59 (A2')--O -0.419917 1.613585 60 (E")--O -0.393967 1.089102 61 (E")--O -0.393967 1.089102 62 (E")--O -0.382680 1.162161 63 (E")--O -0.382680 1.162161 64 (A1")--O -0.380706 1.148160 65 (A2")--V -0.271968 1.272567 66 (E")--V -0.154374 1.316173 67 (E")--V -0.154374 1.316173 68 (E")--V -0.146723 1.414731 69 (E")--V -0.146723 1.414731 70 (A1")--V -0.130903 1.461607 71 (A2")--V -0.089303 1.568893 72 (A1')--V -0.077132 1.368496 73 (E')--V -0.018650 1.155335 74 (E')--V -0.018650 1.155335 75 (E')--V 0.004950 1.179351 76 (E')--V 0.004950 1.179351 77 (A1')--V 0.009255 1.068156 78 (E")--V 0.011197 1.739028 79 (E")--V 0.011197 1.739028 80 (A2")--V 0.021856 1.702519 81 (A2')--V 0.045132 1.105049 82 (E')--V 0.046460 1.535903 83 (E')--V 0.046460 1.535903 84 (A1')--V 0.059831 1.802702 85 (E')--V 0.063200 1.622049 86 (E')--V 0.063200 1.622049 87 (A1')--V 0.073673 1.968630 88 (E')--V 0.083770 1.536007 89 (E')--V 0.083770 1.536007 90 (E')--V 0.118673 1.545009 91 (E')--V 0.118673 1.545009 92 (E')--V 0.151871 1.582319 93 (E')--V 0.151871 1.582319 94 (A1')--V 0.162623 1.999102 95 (A2')--V 0.172607 1.830353 96 (A1')--V 0.192096 1.970556 97 (A2')--V 0.192200 1.665325 98 (E')--V 0.198189 1.728975 99 (E')--V 0.198189 1.728975 100 (E')--V 0.226100 1.948033 101 (E')--V 0.226100 1.948033 102 (A1')--V 0.316921 1.898291 103 (E')--V 0.320011 2.438755 104 (E')--V 0.320011 2.438755 105 (A2')--V 0.328644 1.822340 106 (A2")--V 0.348520 2.037284 107 (E')--V 0.366066 2.025092 108 (E')--V 0.366066 2.025092 109 (E")--V 0.385395 2.035359 110 (E")--V 0.385395 2.035359 111 (E')--V 0.390382 1.819833 112 (E')--V 0.390382 1.819833 113 (A1')--V 0.394882 1.744816 114 (E')--V 0.401165 2.255349 115 (E')--V 0.401165 2.255349 116 (A1')--V 0.419144 2.462955 117 (A2")--V 0.424122 2.048391 118 (E")--V 0.429362 2.056878 119 (E")--V 0.429362 2.056878 120 (E')--V 0.430921 2.318264 121 (E')--V 0.430921 2.318264 122 (E')--V 0.435132 2.372110 123 (E')--V 0.435132 2.372110 124 (A2')--V 0.438856 2.463714 125 (A1')--V 0.444785 2.414503 126 (A2')--V 0.457941 2.151621 127 (E')--V 0.471918 2.232101 128 (E')--V 0.471918 2.232101 129 (A1')--V 0.477283 1.870898 130 (E')--V 0.479865 1.940769 131 (E')--V 0.479865 1.940769 132 (A1")--V 0.484407 2.075725 133 (E")--V 0.491877 2.099528 134 (E")--V 0.491877 2.099528 135 (A2")--V 0.498717 2.177268 136 (E")--V 0.530226 2.167413 137 (E")--V 0.530226 2.167413 138 (E")--V 0.567286 2.203557 139 (E")--V 0.567286 2.203557 140 (A2")--V 0.574891 2.191324 141 (E')--V 0.612171 1.986913 142 (E')--V 0.612171 1.986913 143 (A2')--V 0.615796 1.952948 144 (A1")--V 0.626585 2.251353 145 (A2")--V 0.655829 2.211691 146 (E")--V 0.672882 2.249596 147 (E")--V 0.672882 2.249596 148 (A1')--V 0.674985 2.437741 149 (E')--V 0.690108 2.502302 150 (E')--V 0.690108 2.502302 151 (E')--V 0.708222 2.717588 152 (E')--V 0.708222 2.717588 153 (A1')--V 0.709144 2.590355 154 (A2')--V 0.722961 2.525394 155 (E')--V 0.723920 2.602502 156 (E')--V 0.723920 2.602502 157 (E')--V 0.771404 2.493788 158 (E')--V 0.771404 2.493788 159 (A1')--V 0.779275 2.337505 160 (A1')--V 0.785921 2.609338 161 (E')--V 0.792418 2.469707 162 (E')--V 0.792418 2.469707 163 (E')--V 0.805578 2.600993 164 (E')--V 0.805578 2.600993 165 (A2')--V 0.816226 2.633948 166 (A1')--V 0.859793 2.408639 167 (A2')--V 0.864057 2.206913 168 (E')--V 0.879380 2.184980 169 (E')--V 0.879380 2.184980 170 (E')--V 0.944636 2.332181 171 (E')--V 0.944636 2.332181 172 (A2')--V 0.959446 2.591201 173 (E')--V 0.959971 2.361579 174 (E')--V 0.959971 2.361579 175 (A1')--V 0.966289 2.183028 176 (E')--V 1.038517 2.573373 177 (E')--V 1.038517 2.573373 178 (E')--V 1.076861 2.582756 179 (E')--V 1.076861 2.582756 180 (A1')--V 1.079613 2.341559 181 (A2')--V 1.083595 2.430349 182 (E")--V 1.106702 2.379557 183 (E")--V 1.106702 2.379557 184 (A1")--V 1.113363 2.390584 185 (E')--V 1.122820 2.494054 186 (E')--V 1.122820 2.494054 187 (E")--V 1.150951 2.425156 188 (E")--V 1.150951 2.425156 189 (E')--V 1.153420 2.902558 190 (E')--V 1.153420 2.902558 191 (A2')--V 1.249682 3.146549 192 (E')--V 1.260350 2.662241 193 (E')--V 1.260350 2.662241 194 (A1')--V 1.262863 2.543977 195 (E')--V 1.289566 2.731213 196 (E')--V 1.289566 2.731213 197 (E")--V 1.294285 2.585774 198 (E")--V 1.294285 2.585774 199 (A1')--V 1.295844 2.693817 200 (A2")--V 1.296895 2.589783 201 (E")--V 1.328138 2.641218 202 (E")--V 1.328138 2.641218 203 (A1")--V 1.330777 2.632029 204 (A2")--V 1.343420 2.648594 205 (E")--V 1.348599 2.648338 206 (E")--V 1.348599 2.648338 207 (A1")--V 1.364801 2.672255 208 (E")--V 1.367054 2.679923 209 (E")--V 1.367054 2.679923 210 (E')--V 1.368901 2.954710 211 (E')--V 1.368901 2.954710 212 (A2')--V 1.379872 2.833837 213 (A2')--V 1.461673 2.950977 214 (E')--V 1.489006 3.048954 215 (E')--V 1.489006 3.048954 216 (A2")--V 1.551734 2.788439 217 (A1')--V 1.573944 2.983918 218 (E')--V 1.581445 3.109047 219 (E')--V 1.581445 3.109047 220 (A1')--V 1.624720 3.100142 221 (E')--V 1.655400 3.180949 222 (E')--V 1.655400 3.180949 223 (A2')--V 1.685132 3.347659 224 (A1')--V 1.717351 2.995410 225 (E')--V 1.718671 3.249015 226 (E')--V 1.718671 3.249015 227 (E")--V 1.759929 3.068278 228 (E")--V 1.759929 3.068278 229 (E')--V 1.768176 3.221754 230 (E')--V 1.768176 3.221754 231 (A1')--V 1.769750 3.333328 232 (E')--V 1.799634 3.342624 233 (E')--V 1.799634 3.342624 234 (E')--V 1.866456 3.490794 235 (E')--V 1.866456 3.490794 236 (A2')--V 1.876732 3.579192 237 (A1')--V 1.901749 3.556982 238 (E')--V 1.928316 3.527931 239 (E')--V 1.928316 3.527931 240 (A1")--V 1.976494 3.298415 241 (E')--V 1.976872 3.503477 242 (E')--V 1.976872 3.503477 243 (A1')--V 1.982948 3.517147 244 (E")--V 1.984656 3.310227 245 (E")--V 1.984656 3.310227 246 (A2")--V 1.990338 3.331053 247 (A2')--V 2.017515 3.456541 248 (E')--V 2.033606 3.558200 249 (E')--V 2.033606 3.558200 250 (E")--V 2.051991 3.392414 251 (E")--V 2.051991 3.392414 252 (E')--V 2.078059 3.545639 253 (E')--V 2.078059 3.545639 254 (A2')--V 2.096296 3.679301 255 (E")--V 2.124660 3.505403 256 (E")--V 2.124660 3.505403 257 (A1")--V 2.129959 3.516465 258 (E")--V 2.132381 3.512537 259 (E")--V 2.132381 3.512537 260 (A2")--V 2.134854 3.513949 261 (A2")--V 2.142437 3.502031 262 (E")--V 2.243613 3.643633 263 (E")--V 2.243613 3.643633 264 (A1')--V 2.290928 3.687051 265 (E')--V 2.338916 3.822965 266 (E')--V 2.338916 3.822965 267 (A1")--V 2.453167 3.863999 268 (E')--V 2.454615 4.098438 269 (E')--V 2.454615 4.098438 270 (E")--V 2.461112 3.875125 271 (E")--V 2.461112 3.875125 272 (A2')--V 2.474762 4.218467 273 (A1')--V 2.477703 4.338043 274 (E')--V 2.516177 4.157916 275 (E')--V 2.516177 4.157916 276 (A1')--V 2.522994 4.196591 277 (E')--V 2.539628 4.409770 278 (E')--V 2.539628 4.409770 279 (E')--V 2.583556 4.415292 280 (E')--V 2.583556 4.415292 281 (A2')--V 2.600727 4.454386 282 (E')--V 2.647884 4.456453 283 (E')--V 2.647884 4.456453 284 (A1')--V 2.649769 4.495911 285 (E')--V 2.681723 4.427706 286 (E')--V 2.681723 4.427706 287 (A2')--V 2.691306 4.496643 288 (A1')--V 2.767667 4.455990 289 (E')--V 2.805973 4.540686 290 (E')--V 2.805973 4.540686 291 (A2')--V 2.885418 4.765532 292 (E')--V 2.989457 4.928284 293 (E')--V 2.989457 4.928284 294 (A1')--V 3.150857 5.164253 295 (E')--V 3.242678 5.149507 296 (E')--V 3.242678 5.149507 297 (A1')--V 3.832312 10.036848 298 (E')--V 3.931872 10.186063 299 (E')--V 3.931872 10.186063 300 (A1')--V 3.932673 10.138143 301 (E')--V 3.971433 10.150738 302 (E')--V 3.971433 10.150738 303 (A2')--V 4.010570 10.139422 304 (E')--V 4.011466 10.156325 305 (E')--V 4.011466 10.156325 306 (A1')--V 4.051874 10.063169 307 (E')--V 4.193477 10.090815 308 (E')--V 4.193477 10.090815 309 (E')--V 4.205793 10.126094 310 (E')--V 4.205793 10.126094 311 (A2')--V 4.217140 10.136032 312 (A1')--V 4.301942 10.163436 313 (E')--V 4.504135 10.357437 314 (E')--V 4.504135 10.357437 315 (A1')--V 4.593834 10.432134 Total kinetic energy from orbitals= 7.251235471839D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C19H15(+1) Storage needed: 301492 in NPA, 399016 in NBO ( 104851548 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.20231 2 C 1 S Val( 2S) 0.99567 -0.33323 3 C 1 S Ryd( 3S) 0.00050 1.02839 4 C 1 S Ryd( 4S) 0.00003 3.91992 5 C 1 px Val( 2p) 1.16746 -0.18672 6 C 1 px Ryd( 3p) 0.00495 0.88297 7 C 1 py Val( 2p) 1.08779 -0.17712 8 C 1 py Ryd( 3p) 0.00434 0.67269 9 C 1 pz Val( 2p) 0.88928 -0.23632 10 C 1 pz Ryd( 3p) 0.00032 0.49571 11 C 1 dxy Ryd( 3d) 0.00088 2.20524 12 C 1 dxz Ryd( 3d) 0.00038 1.68215 13 C 1 dyz Ryd( 3d) 0.00046 1.75069 14 C 1 dx2y2 Ryd( 3d) 0.00073 2.22071 15 C 1 dz2 Ryd( 3d) 0.00044 2.12549 16 C 2 S Cor( 1S) 1.99916 -10.19648 17 C 2 S Val( 2S) 0.98795 -0.32705 18 C 2 S Ryd( 3S) 0.00063 1.07983 19 C 2 S Ryd( 4S) 0.00002 3.89259 20 C 2 px Val( 2p) 1.04582 -0.17206 21 C 2 px Ryd( 3p) 0.00407 0.56828 22 C 2 py Val( 2p) 1.20740 -0.19193 23 C 2 py Ryd( 3p) 0.00555 0.98722 24 C 2 pz Val( 2p) 0.96424 -0.23765 25 C 2 pz Ryd( 3p) 0.00040 0.49703 26 C 2 dxy Ryd( 3d) 0.00065 2.26032 27 C 2 dxz Ryd( 3d) 0.00039 1.79000 28 C 2 dyz Ryd( 3d) 0.00034 1.65255 29 C 2 dx2y2 Ryd( 3d) 0.00093 2.23259 30 C 2 dz2 Ryd( 3d) 0.00043 2.14978 31 C 3 S Cor( 1S) 1.99900 -10.19278 32 C 3 S Val( 2S) 0.96046 -0.29308 33 C 3 S Ryd( 3S) 0.00144 0.94630 34 C 3 S Ryd( 4S) 0.00005 4.03942 35 C 3 px Val( 2p) 1.11757 -0.17001 36 C 3 px Ryd( 3p) 0.00480 1.02732 37 C 3 py Val( 2p) 1.06505 -0.16174 38 C 3 py Ryd( 3p) 0.00420 0.89137 39 C 3 pz Val( 2p) 0.94365 -0.24943 40 C 3 pz Ryd( 3p) 0.00048 0.50163 41 C 3 dxy Ryd( 3d) 0.00063 2.29801 42 C 3 dxz Ryd( 3d) 0.00033 1.67374 43 C 3 dyz Ryd( 3d) 0.00044 1.75820 44 C 3 dx2y2 Ryd( 3d) 0.00066 2.33531 45 C 3 dz2 Ryd( 3d) 0.00040 2.17224 46 C 4 S Cor( 1S) 1.99901 -10.22145 47 C 4 S Val( 2S) 0.89705 -0.31181 48 C 4 S Ryd( 3S) 0.00062 0.93699 49 C 4 S Ryd( 4S) 0.00005 4.06061 50 C 4 px Val( 2p) 1.06396 -0.20915 51 C 4 px Ryd( 3p) 0.00485 1.06682 52 C 4 py Val( 2p) 1.09761 -0.21118 53 C 4 py Ryd( 3p) 0.00479 1.04146 54 C 4 pz Val( 2p) 1.05290 -0.25921 55 C 4 pz Ryd( 3p) 0.00033 0.55198 56 C 4 dxy Ryd( 3d) 0.00089 2.32724 57 C 4 dxz Ryd( 3d) 0.00037 1.73592 58 C 4 dyz Ryd( 3d) 0.00056 1.75364 59 C 4 dx2y2 Ryd( 3d) 0.00074 2.35612 60 C 4 dz2 Ryd( 3d) 0.00038 2.23396 61 C 5 S Cor( 1S) 1.99900 -10.19278 62 C 5 S Val( 2S) 0.96046 -0.29308 63 C 5 S Ryd( 3S) 0.00144 0.94630 64 C 5 S Ryd( 4S) 0.00005 4.03942 65 C 5 px Val( 2p) 1.04983 -0.17890 66 C 5 px Ryd( 3p) 0.00363 0.82257 67 C 5 py Val( 2p) 1.13279 -0.15286 68 C 5 py Ryd( 3p) 0.00537 1.09612 69 C 5 pz Val( 2p) 0.94365 -0.24943 70 C 5 pz Ryd( 3p) 0.00048 0.50163 71 C 5 dxy Ryd( 3d) 0.00058 2.32810 72 C 5 dxz Ryd( 3d) 0.00052 1.78241 73 C 5 dyz Ryd( 3d) 0.00025 1.64953 74 C 5 dx2y2 Ryd( 3d) 0.00072 2.30522 75 C 5 dz2 Ryd( 3d) 0.00040 2.17224 76 C 6 S Cor( 1S) 1.99916 -10.19648 77 C 6 S Val( 2S) 0.98795 -0.32705 78 C 6 S Ryd( 3S) 0.00063 1.07983 79 C 6 S Ryd( 4S) 0.00002 3.89259 80 C 6 px Val( 2p) 1.16417 -0.18465 81 C 6 px Ryd( 3p) 0.00524 0.88086 82 C 6 py Val( 2p) 1.08905 -0.17934 83 C 6 py Ryd( 3p) 0.00438 0.67464 84 C 6 pz Val( 2p) 0.96424 -0.23765 85 C 6 pz Ryd( 3p) 0.00040 0.49703 86 C 6 dxy Ryd( 3d) 0.00084 2.21646 87 C 6 dxz Ryd( 3d) 0.00034 1.68802 88 C 6 dyz Ryd( 3d) 0.00038 1.75453 89 C 6 dx2y2 Ryd( 3d) 0.00074 2.27645 90 C 6 dz2 Ryd( 3d) 0.00043 2.14978 91 H 7 S Val( 1S) 0.73631 -0.01861 92 H 7 S Ryd( 2S) 0.00065 0.44153 93 H 8 S Val( 1S) 0.81133 0.13514 94 H 8 S Ryd( 2S) 0.00328 0.62067 95 C 9 S Cor( 1S) 1.99916 -10.29684 96 C 9 S Val( 2S) 0.95575 -0.38790 97 C 9 S Ryd( 3S) 0.00022 0.93366 98 C 9 S Ryd( 4S) 0.00001 4.01129 99 C 9 px Val( 2p) 1.03939 -0.21668 100 C 9 px Ryd( 3p) 0.00457 1.05656 101 C 9 py Val( 2p) 1.03939 -0.21668 102 C 9 py Ryd( 3p) 0.00457 1.05656 103 C 9 pz Val( 2p) 0.70293 -0.27481 104 C 9 pz Ryd( 3p) 0.00037 0.53143 105 C 9 dxy Ryd( 3d) 0.00086 2.25557 106 C 9 dxz Ryd( 3d) 0.00061 1.68086 107 C 9 dyz Ryd( 3d) 0.00061 1.68086 108 C 9 dx2y2 Ryd( 3d) 0.00086 2.25557 109 C 9 dz2 Ryd( 3d) 0.00039 2.14874 110 C 10 S Cor( 1S) 1.99901 -10.22145 111 C 10 S Val( 2S) 0.89705 -0.31181 112 C 10 S Ryd( 3S) 0.00062 0.93699 113 C 10 S Ryd( 4S) 0.00005 4.06061 114 C 10 px Val( 2p) 1.06396 -0.20915 115 C 10 px Ryd( 3p) 0.00485 1.06682 116 C 10 py Val( 2p) 1.09761 -0.21118 117 C 10 py Ryd( 3p) 0.00479 1.04146 118 C 10 pz Val( 2p) 1.05290 -0.25921 119 C 10 pz Ryd( 3p) 0.00033 0.55198 120 C 10 dxy Ryd( 3d) 0.00089 2.32724 121 C 10 dxz Ryd( 3d) 0.00037 1.73592 122 C 10 dyz Ryd( 3d) 0.00056 1.75364 123 C 10 dx2y2 Ryd( 3d) 0.00074 2.35612 124 C 10 dz2 Ryd( 3d) 0.00038 2.23396 125 C 11 S Cor( 1S) 1.99900 -10.19278 126 C 11 S Val( 2S) 0.96046 -0.29308 127 C 11 S Ryd( 3S) 0.00144 0.94630 128 C 11 S Ryd( 4S) 0.00005 4.03942 129 C 11 px Val( 2p) 1.04983 -0.17890 130 C 11 px Ryd( 3p) 0.00363 0.82257 131 C 11 py Val( 2p) 1.13279 -0.15286 132 C 11 py Ryd( 3p) 0.00537 1.09612 133 C 11 pz Val( 2p) 0.94365 -0.24943 134 C 11 pz Ryd( 3p) 0.00048 0.50163 135 C 11 dxy Ryd( 3d) 0.00058 2.32810 136 C 11 dxz Ryd( 3d) 0.00052 1.78241 137 C 11 dyz Ryd( 3d) 0.00025 1.64953 138 C 11 dx2y2 Ryd( 3d) 0.00072 2.30522 139 C 11 dz2 Ryd( 3d) 0.00040 2.17224 140 C 12 S Cor( 1S) 1.99916 -10.19648 141 C 12 S Val( 2S) 0.98795 -0.32705 142 C 12 S Ryd( 3S) 0.00063 1.07983 143 C 12 S Ryd( 4S) 0.00002 3.89259 144 C 12 px Val( 2p) 1.16417 -0.18465 145 C 12 px Ryd( 3p) 0.00524 0.88086 146 C 12 py Val( 2p) 1.08905 -0.17934 147 C 12 py Ryd( 3p) 0.00438 0.67464 148 C 12 pz Val( 2p) 0.96424 -0.23765 149 C 12 pz Ryd( 3p) 0.00040 0.49703 150 C 12 dxy Ryd( 3d) 0.00084 2.21646 151 C 12 dxz Ryd( 3d) 0.00034 1.68802 152 C 12 dyz Ryd( 3d) 0.00038 1.75453 153 C 12 dx2y2 Ryd( 3d) 0.00074 2.27645 154 C 12 dz2 Ryd( 3d) 0.00043 2.14978 155 C 13 S Cor( 1S) 1.99915 -10.20231 156 C 13 S Val( 2S) 0.99567 -0.33323 157 C 13 S Ryd( 3S) 0.00050 1.02839 158 C 13 S Ryd( 4S) 0.00003 3.91992 159 C 13 px Val( 2p) 1.16746 -0.18672 160 C 13 px Ryd( 3p) 0.00495 0.88297 161 C 13 py Val( 2p) 1.08779 -0.17712 162 C 13 py Ryd( 3p) 0.00434 0.67269 163 C 13 pz Val( 2p) 0.88928 -0.23632 164 C 13 pz Ryd( 3p) 0.00032 0.49571 165 C 13 dxy Ryd( 3d) 0.00088 2.20524 166 C 13 dxz Ryd( 3d) 0.00038 1.68215 167 C 13 dyz Ryd( 3d) 0.00046 1.75069 168 C 13 dx2y2 Ryd( 3d) 0.00073 2.22071 169 C 13 dz2 Ryd( 3d) 0.00044 2.12549 170 C 14 S Cor( 1S) 1.99916 -10.19648 171 C 14 S Val( 2S) 0.98795 -0.32705 172 C 14 S Ryd( 3S) 0.00063 1.07983 173 C 14 S Ryd( 4S) 0.00002 3.89259 174 C 14 px Val( 2p) 1.04582 -0.17206 175 C 14 px Ryd( 3p) 0.00407 0.56828 176 C 14 py Val( 2p) 1.20740 -0.19193 177 C 14 py Ryd( 3p) 0.00555 0.98722 178 C 14 pz Val( 2p) 0.96424 -0.23765 179 C 14 pz Ryd( 3p) 0.00040 0.49703 180 C 14 dxy Ryd( 3d) 0.00065 2.26032 181 C 14 dxz Ryd( 3d) 0.00039 1.79000 182 C 14 dyz Ryd( 3d) 0.00034 1.65255 183 C 14 dx2y2 Ryd( 3d) 0.00093 2.23259 184 C 14 dz2 Ryd( 3d) 0.00043 2.14978 185 C 15 S Cor( 1S) 1.99900 -10.19278 186 C 15 S Val( 2S) 0.96046 -0.29308 187 C 15 S Ryd( 3S) 0.00144 0.94630 188 C 15 S Ryd( 4S) 0.00005 4.03942 189 C 15 px Val( 2p) 1.11757 -0.17001 190 C 15 px Ryd( 3p) 0.00480 1.02732 191 C 15 py Val( 2p) 1.06505 -0.16174 192 C 15 py Ryd( 3p) 0.00420 0.89137 193 C 15 pz Val( 2p) 0.94365 -0.24943 194 C 15 pz Ryd( 3p) 0.00048 0.50163 195 C 15 dxy Ryd( 3d) 0.00063 2.29801 196 C 15 dxz Ryd( 3d) 0.00033 1.67374 197 C 15 dyz Ryd( 3d) 0.00044 1.75820 198 C 15 dx2y2 Ryd( 3d) 0.00066 2.33531 199 C 15 dz2 Ryd( 3d) 0.00040 2.17224 200 H 16 S Val( 1S) 0.81133 0.13514 201 H 16 S Ryd( 2S) 0.00328 0.62067 202 H 17 S Val( 1S) 0.73631 -0.01861 203 H 17 S Ryd( 2S) 0.00065 0.44153 204 H 18 S Val( 1S) 0.73548 -0.01613 205 H 18 S Ryd( 2S) 0.00068 0.44776 206 H 19 S Val( 1S) 0.73631 -0.01861 207 H 19 S Ryd( 2S) 0.00065 0.44153 208 H 20 S Val( 1S) 0.81133 0.13514 209 H 20 S Ryd( 2S) 0.00328 0.62067 210 C 21 S Cor( 1S) 1.99901 -10.22145 211 C 21 S Val( 2S) 0.89705 -0.31181 212 C 21 S Ryd( 3S) 0.00062 0.93699 213 C 21 S Ryd( 4S) 0.00005 4.06061 214 C 21 px Val( 2p) 1.11444 -0.21220 215 C 21 px Ryd( 3p) 0.00476 1.02878 216 C 21 py Val( 2p) 1.04714 -0.20814 217 C 21 py Ryd( 3p) 0.00488 1.07949 218 C 21 pz Val( 2p) 1.05290 -0.25921 219 C 21 pz Ryd( 3p) 0.00033 0.55198 220 C 21 dxy Ryd( 3d) 0.00066 2.37056 221 C 21 dxz Ryd( 3d) 0.00065 1.76250 222 C 21 dyz Ryd( 3d) 0.00028 1.72706 223 C 21 dx2y2 Ryd( 3d) 0.00097 2.31280 224 C 21 dz2 Ryd( 3d) 0.00038 2.23396 225 C 22 S Cor( 1S) 1.99900 -10.19278 226 C 22 S Val( 2S) 0.96046 -0.29308 227 C 22 S Ryd( 3S) 0.00144 0.94630 228 C 22 S Ryd( 4S) 0.00005 4.03942 229 C 22 px Val( 2p) 1.10653 -0.14872 230 C 22 px Ryd( 3p) 0.00507 1.02814 231 C 22 py Val( 2p) 1.07609 -0.18303 232 C 22 py Ryd( 3p) 0.00393 0.89054 233 C 22 pz Val( 2p) 0.94365 -0.24943 234 C 22 pz Ryd( 3p) 0.00048 0.50163 235 C 22 dxy Ryd( 3d) 0.00073 2.32387 236 C 22 dxz Ryd( 3d) 0.00031 1.69176 237 C 22 dyz Ryd( 3d) 0.00046 1.74018 238 C 22 dx2y2 Ryd( 3d) 0.00056 2.30945 239 C 22 dz2 Ryd( 3d) 0.00040 2.17224 240 C 23 S Cor( 1S) 1.99916 -10.19648 241 C 23 S Val( 2S) 0.98795 -0.32705 242 C 23 S Ryd( 3S) 0.00063 1.07983 243 C 23 S Ryd( 4S) 0.00002 3.89259 244 C 23 px Val( 2p) 1.16983 -0.18928 245 C 23 px Ryd( 3p) 0.00512 0.88411 246 C 23 py Val( 2p) 1.08338 -0.17472 247 C 23 py Ryd( 3p) 0.00450 0.67140 248 C 23 pz Val( 2p) 0.96424 -0.23765 249 C 23 pz Ryd( 3p) 0.00040 0.49703 250 C 23 dxy Ryd( 3d) 0.00088 2.26258 251 C 23 dxz Ryd( 3d) 0.00036 1.68580 252 C 23 dyz Ryd( 3d) 0.00037 1.75674 253 C 23 dx2y2 Ryd( 3d) 0.00070 2.23033 254 C 23 dz2 Ryd( 3d) 0.00043 2.14978 255 C 24 S Cor( 1S) 1.99915 -10.20231 256 C 24 S Val( 2S) 0.99567 -0.33323 257 C 24 S Ryd( 3S) 0.00050 1.02839 258 C 24 S Ryd( 4S) 0.00003 3.91992 259 C 24 px Val( 2p) 1.04795 -0.17232 260 C 24 px Ryd( 3p) 0.00404 0.56754 261 C 24 py Val( 2p) 1.20730 -0.19151 262 C 24 py Ryd( 3p) 0.00525 0.98811 263 C 24 pz Val( 2p) 0.88928 -0.23632 264 C 24 pz Ryd( 3p) 0.00032 0.49571 265 C 24 dxy Ryd( 3d) 0.00065 2.22844 266 C 24 dxz Ryd( 3d) 0.00050 1.78496 267 C 24 dyz Ryd( 3d) 0.00035 1.64788 268 C 24 dx2y2 Ryd( 3d) 0.00096 2.19751 269 C 24 dz2 Ryd( 3d) 0.00044 2.12549 270 C 25 S Cor( 1S) 1.99916 -10.19648 271 C 25 S Val( 2S) 0.98795 -0.32705 272 C 25 S Ryd( 3S) 0.00063 1.07983 273 C 25 S Ryd( 4S) 0.00002 3.89259 274 C 25 px Val( 2p) 1.16983 -0.18928 275 C 25 px Ryd( 3p) 0.00512 0.88411 276 C 25 py Val( 2p) 1.08338 -0.17472 277 C 25 py Ryd( 3p) 0.00450 0.67140 278 C 25 pz Val( 2p) 0.96424 -0.23765 279 C 25 pz Ryd( 3p) 0.00040 0.49703 280 C 25 dxy Ryd( 3d) 0.00088 2.26258 281 C 25 dxz Ryd( 3d) 0.00036 1.68580 282 C 25 dyz Ryd( 3d) 0.00037 1.75674 283 C 25 dx2y2 Ryd( 3d) 0.00070 2.23033 284 C 25 dz2 Ryd( 3d) 0.00043 2.14978 285 C 26 S Cor( 1S) 1.99900 -10.19278 286 C 26 S Val( 2S) 0.96046 -0.29308 287 C 26 S Ryd( 3S) 0.00144 0.94630 288 C 26 S Ryd( 4S) 0.00005 4.03942 289 C 26 px Val( 2p) 1.10653 -0.14872 290 C 26 px Ryd( 3p) 0.00507 1.02814 291 C 26 py Val( 2p) 1.07609 -0.18303 292 C 26 py Ryd( 3p) 0.00393 0.89054 293 C 26 pz Val( 2p) 0.94365 -0.24943 294 C 26 pz Ryd( 3p) 0.00048 0.50163 295 C 26 dxy Ryd( 3d) 0.00073 2.32387 296 C 26 dxz Ryd( 3d) 0.00031 1.69176 297 C 26 dyz Ryd( 3d) 0.00046 1.74018 298 C 26 dx2y2 Ryd( 3d) 0.00056 2.30945 299 C 26 dz2 Ryd( 3d) 0.00040 2.17224 300 H 27 S Val( 1S) 0.81133 0.13514 301 H 27 S Ryd( 2S) 0.00328 0.62067 302 H 28 S Val( 1S) 0.73631 -0.01861 303 H 28 S Ryd( 2S) 0.00065 0.44153 304 H 29 S Val( 1S) 0.73548 -0.01613 305 H 29 S Ryd( 2S) 0.00068 0.44776 306 H 30 S Val( 1S) 0.73631 -0.01861 307 H 30 S Ryd( 2S) 0.00065 0.44153 308 H 31 S Val( 1S) 0.81133 0.13514 309 H 31 S Ryd( 2S) 0.00328 0.62067 310 H 32 S Val( 1S) 0.81133 0.13514 311 H 32 S Ryd( 2S) 0.00328 0.62067 312 H 33 S Val( 1S) 0.73631 -0.01861 313 H 33 S Ryd( 2S) 0.00065 0.44153 314 H 34 S Val( 1S) 0.73548 -0.01613 315 H 34 S Ryd( 2S) 0.00068 0.44776 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.15239 1.99915 4.14020 0.01303 6.15239 C 2 -0.21798 1.99916 4.20541 0.01341 6.21798 C 3 -0.09918 1.99900 4.08673 0.01344 6.09918 C 4 -0.12412 1.99901 4.11152 0.01358 6.12412 C 5 -0.09918 1.99900 4.08673 0.01344 6.09918 C 6 -0.21798 1.99916 4.20541 0.01341 6.21798 H 7 0.26305 0.00000 0.73631 0.00065 0.73695 H 8 0.18539 0.00000 0.81133 0.00328 0.81461 C 9 0.25030 1.99916 3.73746 0.01308 5.74970 C 10 -0.12412 1.99901 4.11152 0.01358 6.12412 C 11 -0.09918 1.99900 4.08673 0.01344 6.09918 C 12 -0.21798 1.99916 4.20541 0.01341 6.21798 C 13 -0.15239 1.99915 4.14020 0.01303 6.15239 C 14 -0.21798 1.99916 4.20541 0.01341 6.21798 C 15 -0.09918 1.99900 4.08673 0.01344 6.09918 H 16 0.18539 0.00000 0.81133 0.00328 0.81461 H 17 0.26305 0.00000 0.73631 0.00065 0.73695 H 18 0.26385 0.00000 0.73548 0.00068 0.73615 H 19 0.26305 0.00000 0.73631 0.00065 0.73695 H 20 0.18539 0.00000 0.81133 0.00328 0.81461 C 21 -0.12412 1.99901 4.11152 0.01358 6.12412 C 22 -0.09918 1.99900 4.08673 0.01344 6.09918 C 23 -0.21798 1.99916 4.20541 0.01341 6.21798 C 24 -0.15239 1.99915 4.14020 0.01303 6.15239 C 25 -0.21798 1.99916 4.20541 0.01341 6.21798 C 26 -0.09918 1.99900 4.08673 0.01344 6.09918 H 27 0.18539 0.00000 0.81133 0.00328 0.81461 H 28 0.26305 0.00000 0.73631 0.00065 0.73695 H 29 0.26385 0.00000 0.73548 0.00068 0.73615 H 30 0.26305 0.00000 0.73631 0.00065 0.73695 H 31 0.18539 0.00000 0.81133 0.00328 0.81461 H 32 0.18539 0.00000 0.81133 0.00328 0.81461 H 33 0.26305 0.00000 0.73631 0.00065 0.73695 H 34 0.26385 0.00000 0.73548 0.00068 0.73615 ======================================================================= * Total * 1.00000 37.98262 89.73774 0.27964 128.00000 Natural Population -------------------------------------------------------- Core 37.98262 ( 99.9543% of 38) Valence 89.73774 ( 99.7086% of 90) Natural Minimal Basis 127.72036 ( 99.7815% of 128) Natural Rydberg Basis 0.27964 ( 0.2185% of 128) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.00)2p( 3.14)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.22)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.13)3p( 0.01) C 4 [core]2S( 0.90)2p( 3.21)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.13)3p( 0.01) C 6 [core]2S( 0.99)2p( 3.22)3p( 0.01) H 7 1S( 0.74) H 8 1S( 0.81) C 9 [core]2S( 0.96)2p( 2.78)3p( 0.01) C 10 [core]2S( 0.90)2p( 3.21)3p( 0.01) C 11 [core]2S( 0.96)2p( 3.13)3p( 0.01) C 12 [core]2S( 0.99)2p( 3.22)3p( 0.01) C 13 [core]2S( 1.00)2p( 3.14)3p( 0.01) C 14 [core]2S( 0.99)2p( 3.22)3p( 0.01) C 15 [core]2S( 0.96)2p( 3.13)3p( 0.01) H 16 1S( 0.81) H 17 1S( 0.74) H 18 1S( 0.74) H 19 1S( 0.74) H 20 1S( 0.81) C 21 [core]2S( 0.90)2p( 3.21)3p( 0.01) C 22 [core]2S( 0.96)2p( 3.13)3p( 0.01) C 23 [core]2S( 0.99)2p( 3.22)3p( 0.01) C 24 [core]2S( 1.00)2p( 3.14)3p( 0.01) C 25 [core]2S( 0.99)2p( 3.22)3p( 0.01) C 26 [core]2S( 0.96)2p( 3.13)3p( 0.01) H 27 1S( 0.81) H 28 1S( 0.74) H 29 1S( 0.74) H 30 1S( 0.74) H 31 1S( 0.81) H 32 1S( 0.81) H 33 1S( 0.74) H 34 1S( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 117.78773 10.21227 19 36 0 9 9 10 0.47 2(2) 1.90 117.78773 10.21227 19 36 0 9 9 10 0.47 3(1) 1.80 117.78773 10.21227 19 36 0 9 9 10 0.47 4(2) 1.80 117.78773 10.21227 19 36 0 9 9 10 0.47 5(1) 1.70 117.78773 10.21227 19 36 0 9 9 10 0.47 6(2) 1.70 117.78773 10.21227 19 36 0 9 9 10 0.47 7(1) 1.60 121.88141 6.11859 19 42 0 3 3 10 0.40 8(2) 1.60 121.88141 6.11859 19 42 0 3 3 10 0.40 9(1) 1.50 123.23211 4.76789 19 45 0 0 0 10 0.47 10(2) 1.50 122.78188 5.21812 19 44 0 1 1 10 0.47 11(3) 1.50 122.78188 5.21812 19 44 0 1 1 10 0.47 12(4) 1.50 122.33164 5.66836 19 43 0 2 2 10 0.47 13(5) 1.50 122.33164 5.66836 19 43 0 2 2 10 0.47 14(6) 1.50 121.88141 6.11859 19 42 0 3 3 10 0.40 15(7) 1.50 122.33164 5.66836 19 43 0 2 2 10 0.47 16(8) 1.50 122.33164 5.66836 19 43 0 2 2 10 0.47 17(9) 1.50 121.88141 6.11859 19 42 0 3 3 10 0.40 18(1) 1.50 123.23211 4.76789 19 45 0 0 0 10 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 15 1 low occupancy (<1.9990e) core orbital found on C 22 1 low occupancy (<1.9990e) core orbital found on C 26 -------------------------------------------------------- Core 37.98258 ( 99.954% of 38) Valence Lewis 85.24953 ( 94.722% of 90) ================== ============================ Total Lewis 123.23211 ( 96.275% of 128) ----------------------------------------------------- Valence non-Lewis 4.55533 ( 3.559% of 128) Rydberg non-Lewis 0.21256 ( 0.166% of 128) ================== ============================ Total non-Lewis 4.76789 ( 3.725% of 128) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98420) BD ( 1) C 1 - C 2 ( 49.94%) 0.7067* C 1 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0000 0.5881 -0.0078 0.0005 -0.6925 0.0036 -0.4158 -0.0353 0.0000 0.0000 0.0140 0.0000 0.0000 0.0105 -0.0114 ( 50.06%) 0.7075* C 2 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) -0.0000 0.5872 -0.0081 0.0002 0.7071 0.0292 0.3916 -0.0209 0.0000 0.0000 0.0160 0.0000 0.0000 0.0068 -0.0113 2. (1.56778) BD ( 2) C 1 - C 2 ( 47.07%) 0.6861* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0100 0.0000 -0.0221 0.0009 0.0000 0.0000 ( 52.93%) 0.7275* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0100 0.0000 0.0070 0.0187 0.0000 0.0000 3. (1.98420) BD ( 1) C 1 - C 6 ( 49.94%) 0.7067* C 1 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) 0.0000 -0.5881 0.0078 -0.0005 -0.0139 -0.0324 -0.8076 -0.0145 0.0000 0.0000 0.0021 0.0000 0.0000 0.0174 0.0114 ( 50.06%) 0.7075* C 6 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) 0.0000 -0.5872 0.0081 -0.0002 -0.0144 -0.0327 0.8082 0.0148 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0173 0.0113 4. (1.98429) BD ( 1) C 1 - H 34 ( 63.27%) 0.7954* C 1 s( 30.78%)p 2.25( 69.16%)d 0.00( 0.06%) -0.0003 0.5547 0.0121 -0.0008 0.7201 -0.0138 -0.4157 0.0080 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0100 -0.0123 ( 36.73%) 0.6061* H 34 s(100.00%) 1.0000 0.0016 5. (1.98012) BD ( 1) C 2 - C 3 ( 49.50%) 0.7036* C 2 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) 0.0000 0.5861 -0.0081 0.0007 -0.7057 -0.0259 0.3963 -0.0200 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0069 -0.0114 ( 50.50%) 0.7106* C 3 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.03%) -0.0002 0.5923 -0.0115 -0.0000 0.6942 -0.0031 -0.4073 -0.0307 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0094 -0.0101 6. (1.98365) BD ( 1) C 2 - H 33 ( 63.21%) 0.7950* C 2 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) 0.0003 -0.5577 -0.0125 0.0007 0.0032 -0.0024 0.8295 -0.0147 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0196 0.0122 ( 36.79%) 0.6066* H 33 s(100.00%) -1.0000 -0.0015 7. (1.97843) BD ( 1) C 3 - C 4 ( 48.22%) 0.6944* C 3 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.05%) -0.0002 0.5828 -0.0092 0.0022 -0.0206 -0.0085 0.8119 0.0113 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0170 -0.0130 ( 51.78%) 0.7196* C 4 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) -0.0002 0.5941 -0.0010 0.0009 -0.0217 -0.0031 -0.8038 -0.0014 0.0000 0.0000 0.0014 0.0000 0.0000 -0.0161 -0.0111 8. (1.58234) BD ( 2) C 3 - C 4 ( 45.33%) 0.6733* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0073 0.0000 0.0071 0.0185 0.0000 0.0000 ( 54.67%) 0.7394* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0067 0.0000 -0.0006 -0.0120 0.0000 0.0000 9. (1.90050) BD ( 1) C 3 - H 32 ( 60.04%) 0.7748* C 3 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) -0.0007 -0.5556 -0.0119 0.0018 0.7186 -0.0270 0.4164 0.0109 0.0000 0.0000 -0.0145 0.0000 0.0000 -0.0090 0.0111 ( 39.96%) 0.6322* H 32 s(100.00%) -0.9999 0.0107 10. (1.97843) BD ( 1) C 4 - C 5 ( 51.78%) 0.7196* C 4 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) -0.0002 0.5941 -0.0010 0.0009 0.6853 -0.0003 0.4207 0.0034 0.0000 0.0000 0.0147 0.0000 0.0000 0.0069 -0.0111 ( 48.22%) 0.6944* C 5 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.05%) -0.0002 0.5828 -0.0092 0.0022 -0.7134 -0.0141 -0.3882 0.0017 0.0000 0.0000 0.0144 0.0000 0.0000 0.0090 -0.0130 11. (1.98136) BD ( 1) C 4 - C 9 ( 49.48%) 0.7034* C 4 s( 29.36%)p 2.40( 70.59%)d 0.00( 0.05%) -0.0001 0.5418 0.0013 -0.0021 -0.7275 0.0128 0.4200 -0.0074 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0094 -0.0123 ( 50.52%) 0.7108* C 9 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.05%) -0.0001 0.5772 -0.0004 0.0001 0.7069 -0.0044 -0.4081 0.0026 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0097 -0.0112 12. (1.98012) BD ( 1) C 5 - C 6 ( 50.50%) 0.7106* C 5 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.03%) -0.0002 0.5923 -0.0115 -0.0000 0.6998 0.0250 -0.3975 0.0180 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0054 -0.0101 ( 49.50%) 0.7036* C 6 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) 0.0000 0.5861 -0.0081 0.0007 -0.6960 0.0044 0.4130 0.0325 0.0000 0.0000 -0.0138 0.0000 0.0000 0.0099 -0.0114 13. (1.64695) BD ( 2) C 5 - C 6 ( 49.25%) 0.7018* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0024 0.0000 0.0088 -0.0154 0.0000 0.0000 ( 50.75%) 0.7124* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0081 0.0000 -0.0196 -0.0021 0.0000 0.0000 14. (1.90050) BD ( 1) C 5 - H 8 ( 60.04%) 0.7748* C 5 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) 0.0007 0.5556 0.0119 -0.0018 0.0013 0.0230 0.8306 -0.0180 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0170 -0.0111 ( 39.96%) 0.6322* H 8 s(100.00%) 0.9999 -0.0107 15. (1.98365) BD ( 1) C 6 - H 7 ( 63.21%) 0.7950* C 6 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) -0.0003 0.5577 0.0125 -0.0007 0.7167 -0.0115 0.4176 -0.0094 0.0000 0.0000 0.0171 0.0000 0.0000 0.0097 -0.0122 ( 36.79%) 0.6066* H 7 s(100.00%) 1.0000 0.0015 16. (1.98136) BD ( 1) C 9 - C 10 ( 50.52%) 0.7108* C 9 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.05%) -0.0001 0.5772 -0.0004 0.0001 -0.7069 0.0044 -0.4081 0.0026 0.0000 0.0000 0.0168 0.0000 0.0000 0.0097 -0.0112 ( 49.48%) 0.7034* C 10 s( 29.36%)p 2.40( 70.59%)d 0.00( 0.05%) -0.0001 0.5418 0.0013 -0.0021 0.7275 -0.0128 0.4200 -0.0074 0.0000 0.0000 0.0163 0.0000 0.0000 0.0094 -0.0123 17. (1.98136) BD ( 1) C 9 - C 21 ( 50.52%) 0.7108* C 9 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.05%) -0.0001 0.5772 -0.0004 0.0001 -0.0000 0.0000 0.8162 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0194 -0.0112 ( 49.48%) 0.7034* C 21 s( 29.36%)p 2.40( 70.59%)d 0.00( 0.05%) -0.0001 0.5418 0.0013 -0.0021 -0.0000 -0.0000 -0.8400 0.0148 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0189 -0.0123 18. (1.97843) BD ( 1) C 10 - C 11 ( 51.78%) 0.7196* C 10 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) -0.0002 0.5941 -0.0010 0.0009 -0.6853 0.0003 0.4207 0.0034 0.0000 0.0000 -0.0147 0.0000 0.0000 0.0069 -0.0111 ( 48.22%) 0.6944* C 11 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.05%) -0.0002 0.5828 -0.0092 0.0022 0.7134 0.0141 -0.3882 0.0017 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0090 -0.0130 19. (1.58234) BD ( 2) C 10 - C 11 ( 54.67%) 0.7394* C 10 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0067 0.0000 -0.0101 0.0065 0.0000 0.0000 ( 45.33%) 0.6733* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0073 0.0000 0.0124 -0.0154 0.0000 0.0000 20. (1.97843) BD ( 1) C 10 - C 15 ( 51.78%) 0.7196* C 10 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) -0.0002 0.5941 -0.0010 0.0009 0.0217 0.0031 -0.8038 -0.0014 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0161 -0.0111 ( 48.22%) 0.6944* C 15 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.05%) -0.0002 0.5828 -0.0092 0.0022 0.0206 0.0085 0.8119 0.0113 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0170 -0.0130 21. (1.98012) BD ( 1) C 11 - C 12 ( 50.50%) 0.7106* C 11 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.03%) -0.0002 0.5923 -0.0115 -0.0000 -0.6998 -0.0250 -0.3975 0.0180 0.0000 0.0000 0.0140 0.0000 0.0000 0.0054 -0.0101 ( 49.50%) 0.7036* C 12 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) 0.0000 0.5861 -0.0081 0.0007 0.6960 -0.0044 0.4130 0.0325 0.0000 0.0000 0.0138 0.0000 0.0000 0.0099 -0.0114 22. (1.90050) BD ( 1) C 11 - H 20 ( 60.04%) 0.7748* C 11 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) 0.0007 0.5556 0.0119 -0.0018 -0.0013 -0.0230 0.8306 -0.0180 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0170 -0.0111 ( 39.96%) 0.6322* H 20 s(100.00%) 0.9999 -0.0107 23. (1.98420) BD ( 1) C 12 - C 13 ( 50.06%) 0.7075* C 12 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) -0.0000 0.5872 -0.0081 0.0002 -0.0144 -0.0327 -0.8082 -0.0148 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0173 -0.0113 ( 49.94%) 0.7067* C 13 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0000 0.5881 -0.0078 0.0005 -0.0139 -0.0324 0.8076 0.0145 0.0000 0.0000 0.0021 0.0000 0.0000 -0.0174 -0.0114 24. (1.56778) BD ( 2) C 12 - C 13 ( 52.93%) 0.7275* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0100 0.0000 0.0127 -0.0155 0.0000 0.0000 ( 47.07%) 0.6861* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0100 0.0000 0.0118 0.0187 0.0000 0.0000 25. (1.98365) BD ( 1) C 12 - H 19 ( 63.21%) 0.7950* C 12 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) 0.0003 -0.5577 -0.0125 0.0007 0.7167 -0.0115 -0.4176 0.0094 0.0000 0.0000 0.0171 0.0000 0.0000 -0.0097 0.0122 ( 36.79%) 0.6066* H 19 s(100.00%) -1.0000 -0.0015 26. (1.98420) BD ( 1) C 13 - C 14 ( 49.94%) 0.7067* C 13 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0000 0.5881 -0.0078 0.0005 0.6925 -0.0036 -0.4158 -0.0353 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0105 -0.0114 ( 50.06%) 0.7075* C 14 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) -0.0000 0.5872 -0.0081 0.0002 -0.7071 -0.0292 0.3916 -0.0209 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0068 -0.0113 27. (1.98429) BD ( 1) C 13 - H 18 ( 63.27%) 0.7954* C 13 s( 30.78%)p 2.25( 69.16%)d 0.00( 0.06%) 0.0003 -0.5547 -0.0121 0.0008 0.7201 -0.0138 0.4157 -0.0080 0.0000 0.0000 -0.0174 0.0000 0.0000 -0.0100 0.0123 ( 36.73%) 0.6061* H 18 s(100.00%) -1.0000 -0.0016 28. (1.98012) BD ( 1) C 14 - C 15 ( 49.50%) 0.7036* C 14 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) 0.0000 0.5861 -0.0081 0.0007 0.7057 0.0259 0.3963 -0.0200 0.0000 0.0000 0.0155 0.0000 0.0000 0.0069 -0.0114 ( 50.50%) 0.7106* C 15 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.03%) -0.0002 0.5923 -0.0115 -0.0000 -0.6942 0.0031 -0.4073 -0.0307 0.0000 0.0000 0.0116 0.0000 0.0000 0.0094 -0.0101 29. (1.64695) BD ( 2) C 14 - C 15 ( 50.75%) 0.7124* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0081 0.0000 0.0080 0.0180 0.0000 0.0000 ( 49.25%) 0.7018* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0024 0.0000 -0.0177 0.0001 0.0000 0.0000 30. (1.98365) BD ( 1) C 14 - H 17 ( 63.21%) 0.7950* C 14 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) 0.0003 -0.5577 -0.0125 0.0007 -0.0032 0.0024 0.8295 -0.0147 0.0000 0.0000 0.0001 0.0000 0.0000 0.0196 0.0122 ( 36.79%) 0.6066* H 17 s(100.00%) -1.0000 -0.0015 31. (1.90050) BD ( 1) C 15 - H 16 ( 60.04%) 0.7748* C 15 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) 0.0007 0.5556 0.0119 -0.0018 0.7186 -0.0270 -0.4164 -0.0109 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0090 -0.0111 ( 39.96%) 0.6322* H 16 s(100.00%) 0.9999 -0.0107 32. (1.97843) BD ( 1) C 21 - C 22 ( 51.78%) 0.7196* C 21 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) -0.0002 0.5941 -0.0010 0.0009 0.7070 0.0028 0.3831 -0.0020 0.0000 0.0000 0.0133 0.0000 0.0000 0.0093 -0.0111 ( 48.22%) 0.6944* C 22 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.05%) -0.0002 0.5828 -0.0092 0.0022 -0.6929 -0.0056 -0.4238 -0.0130 0.0000 0.0000 0.0150 0.0000 0.0000 0.0080 -0.0130 33. (1.58234) BD ( 2) C 21 - C 22 ( 54.67%) 0.7394* C 21 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0067 0.0000 0.0107 0.0055 0.0000 0.0000 ( 45.33%) 0.6733* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0073 0.0000 -0.0195 -0.0031 0.0000 0.0000 34. (1.97843) BD ( 1) C 21 - C 26 ( 51.78%) 0.7196* C 21 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) -0.0002 0.5941 -0.0010 0.0009 -0.7070 -0.0028 0.3831 -0.0020 0.0000 0.0000 -0.0133 0.0000 0.0000 0.0093 -0.0111 ( 48.22%) 0.6944* C 26 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.05%) -0.0002 0.5828 -0.0092 0.0022 0.6929 0.0056 -0.4238 -0.0130 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0080 -0.0130 35. (1.98012) BD ( 1) C 22 - C 23 ( 50.50%) 0.7106* C 22 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.03%) -0.0002 0.5923 -0.0115 -0.0000 0.0056 0.0281 0.8048 0.0127 0.0000 0.0000 -0.0023 0.0000 0.0000 -0.0148 -0.0101 ( 49.50%) 0.7036* C 23 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) 0.0000 0.5861 -0.0081 0.0007 0.0097 0.0303 -0.8092 -0.0124 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0169 -0.0114 36. (1.90050) BD ( 1) C 22 - H 31 ( 60.04%) 0.7748* C 22 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) 0.0007 0.5556 0.0119 -0.0018 0.7199 -0.0041 -0.4142 0.0289 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0080 -0.0111 ( 39.96%) 0.6322* H 31 s(100.00%) 0.9999 -0.0107 37. (1.98420) BD ( 1) C 23 - C 24 ( 50.06%) 0.7075* C 23 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) -0.0000 0.5872 -0.0081 0.0002 -0.6927 0.0035 0.4166 0.0357 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0104 -0.0113 ( 49.94%) 0.7067* C 24 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0000 0.5881 -0.0078 0.0005 0.7063 0.0287 -0.3918 0.0208 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0069 -0.0114 38. (1.56778) BD ( 2) C 23 - C 24 ( 52.93%) 0.7275* C 23 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0100 0.0000 -0.0198 -0.0033 0.0000 0.0000 ( 47.07%) 0.6861* C 24 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0100 0.0000 0.0103 -0.0195 0.0000 0.0000 39. (1.98365) BD ( 1) C 23 - H 30 ( 63.21%) 0.7950* C 23 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) -0.0003 0.5577 0.0125 -0.0007 0.7200 -0.0139 0.4119 -0.0053 0.0000 0.0000 0.0169 0.0000 0.0000 0.0099 -0.0122 ( 36.79%) 0.6066* H 30 s(100.00%) 1.0000 0.0015 40. (1.98420) BD ( 1) C 24 - C 25 ( 49.94%) 0.7067* C 24 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0000 0.5881 -0.0078 0.0005 -0.7063 -0.0287 -0.3918 0.0208 0.0000 0.0000 0.0161 0.0000 0.0000 0.0069 -0.0114 ( 50.06%) 0.7075* C 25 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) -0.0000 0.5872 -0.0081 0.0002 0.6927 -0.0035 0.4166 0.0357 0.0000 0.0000 0.0139 0.0000 0.0000 0.0104 -0.0113 41. (1.98429) BD ( 1) C 24 - H 29 ( 63.27%) 0.7954* C 24 s( 30.78%)p 2.25( 69.16%)d 0.00( 0.06%) -0.0003 0.5547 0.0121 -0.0008 -0.0000 0.0000 0.8315 -0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.0123 ( 36.73%) 0.6061* H 29 s(100.00%) 1.0000 0.0016 42. (1.98012) BD ( 1) C 25 - C 26 ( 49.50%) 0.7036* C 25 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) 0.0000 0.5861 -0.0081 0.0007 -0.0097 -0.0303 -0.8092 -0.0124 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0169 -0.0114 ( 50.50%) 0.7106* C 26 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.03%) -0.0002 0.5923 -0.0115 -0.0000 -0.0056 -0.0281 0.8048 0.0127 0.0000 0.0000 0.0023 0.0000 0.0000 -0.0148 -0.0101 43. (1.64695) BD ( 2) C 25 - C 26 ( 50.75%) 0.7124* C 25 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0081 0.0000 0.0116 -0.0159 0.0000 0.0000 ( 49.25%) 0.7018* C 26 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0024 0.0000 0.0089 0.0153 0.0000 0.0000 44. (1.98365) BD ( 1) C 25 - H 28 ( 63.21%) 0.7950* C 25 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) 0.0003 -0.5577 -0.0125 0.0007 0.7200 -0.0139 -0.4119 0.0053 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0099 0.0122 ( 36.79%) 0.6066* H 28 s(100.00%) -1.0000 -0.0015 45. (1.90050) BD ( 1) C 26 - H 27 ( 60.04%) 0.7748* C 26 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) -0.0007 -0.5556 -0.0119 0.0018 0.7199 -0.0041 0.4142 -0.0289 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.0080 0.0111 ( 39.96%) 0.6322* H 27 s(100.00%) -0.9999 0.0107 46. (1.99916) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 47. (1.99916) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 48. (1.99899) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 0.0006 -0.0000 0.0004 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 49. (1.99901) CR ( 1) C 4 s(100.00%) 1.0000 0.0003 -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 50. (1.99899) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99916) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 52. (1.99916) CR ( 1) C 9 s(100.00%) 1.0000 0.0001 -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 53. (1.99901) CR ( 1) C 10 s(100.00%) 1.0000 0.0003 -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 54. (1.99899) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99916) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 56. (1.99916) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 57. (1.99916) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 58. (1.99899) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 -0.0006 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 59. (1.99901) CR ( 1) C 21 s(100.00%) 1.0000 0.0003 -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 60. (1.99899) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 -0.0006 0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 61. (1.99916) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 62. (1.99916) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 63. (1.99916) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 64. (1.99899) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 0.0006 -0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 65. (0.70312) LP*( 1) C 9 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 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 66. (0.00469) RY*( 1) C 1 s( 0.43%)p99.99( 91.69%)d18.22( 7.88%) 0.0000 -0.0136 0.0632 0.0122 0.0290 0.8288 -0.0168 -0.4785 0.0000 0.0000 0.2424 0.0000 0.0000 -0.1399 0.0214 67. (0.00254) RY*( 2) C 1 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 -0.0188 0.4960 -0.0326 0.8591 0.0000 0.0000 0.0604 0.0000 0.0000 0.1047 -0.0000 68. (0.00059) RY*( 3) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 -0.0473 0.0000 0.5156 0.8555 0.0000 0.0000 69. (0.00023) RY*( 4) C 1 s( 0.00%)p 1.00( 85.96%)d 0.16( 14.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.9271 0.0000 -0.2961 0.2297 0.0000 0.0000 70. (0.00018) RY*( 5) C 1 s( 95.20%)p 0.00( 0.05%)d 0.05( 4.75%) -0.0000 0.0040 0.9697 0.1084 -0.0173 -0.0095 0.0100 0.0055 0.0000 0.0000 -0.1657 0.0000 0.0000 0.0957 0.1041 71. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.51%)d65.10( 98.49%) 72. (0.00004) RY*( 7) C 1 s( 56.09%)p 0.01( 0.29%)d 0.78( 43.61%) 73. (0.00002) RY*( 8) C 1 s( 1.81%)p 4.20( 7.62%)d49.95( 90.56%) 74. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 13.86%)d 6.22( 86.14%) 75. (0.00000) RY*(10) C 1 s( 46.50%)p 0.01( 0.39%)d 1.14( 53.11%) 76. (0.00512) RY*( 1) C 2 s( 0.60%)p99.99( 92.22%)d11.95( 7.18%) -0.0000 -0.0139 0.0752 0.0124 -0.0011 0.0069 -0.0318 -0.9597 -0.0000 -0.0000 0.0062 -0.0000 -0.0000 0.2673 0.0178 77. (0.00270) RY*( 2) C 2 s( 0.41%)p99.99( 98.39%)d 2.88( 1.20%) -0.0000 -0.0027 0.0642 0.0039 -0.0362 0.9912 0.0022 0.0114 0.0000 0.0000 -0.1092 0.0000 0.0000 -0.0010 0.0063 78. (0.00045) RY*( 3) C 2 s( 0.00%)p 1.00( 2.20%)d44.36( 97.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.1482 0.0000 0.9884 0.0315 0.0000 0.0000 79. (0.00031) RY*( 4) C 2 s( 0.00%)p 1.00( 87.34%)d 0.14( 12.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.9345 0.0000 0.1296 0.3314 0.0000 0.0000 80. (0.00028) RY*( 5) C 2 s( 94.02%)p 0.00( 0.37%)d 0.06( 5.62%) 0.0000 0.0022 0.9683 0.0510 -0.0025 -0.0424 0.0202 0.0380 0.0000 0.0000 0.1912 0.0000 0.0000 -0.1375 -0.0265 81. (0.00011) RY*( 6) C 2 s( 2.39%)p 0.71( 1.69%)d40.06( 95.91%) 0.0000 0.0002 0.1524 0.0265 0.0256 -0.1137 0.0057 -0.0576 -0.0000 -0.0000 -0.9521 -0.0000 -0.0000 -0.2273 0.0307 82. (0.00004) RY*( 7) C 2 s( 37.73%)p 0.05( 1.72%)d 1.60( 60.55%) 83. (0.00002) RY*( 8) C 2 s( 2.11%)p 1.90( 4.00%)d44.60( 93.90%) 84. (0.00001) RY*( 9) C 2 s( 62.78%)p 0.03( 1.72%)d 0.57( 35.51%) 85. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 10.50%)d 8.53( 89.50%) 86. (0.00500) RY*( 1) C 3 s( 2.07%)p45.36( 93.73%)d 2.04( 4.21%) 0.0000 0.0040 0.1430 0.0141 0.0303 0.7850 0.0017 0.5657 0.0000 0.0000 0.1855 0.0000 0.0000 0.0874 -0.0020 87. (0.00237) RY*( 2) C 3 s( 0.13%)p99.99( 97.71%)d16.36( 2.16%) 0.0000 -0.0186 0.0311 -0.0009 0.0035 0.5631 0.0293 -0.8119 -0.0000 -0.0000 0.1129 -0.0000 -0.0000 -0.0934 0.0100 88. (0.00096) RY*( 3) C 3 s( 90.68%)p 0.01( 1.18%)d 0.09( 8.14%) 0.0000 0.0077 0.9513 0.0409 0.0110 -0.1058 0.0007 -0.0218 0.0000 0.0000 -0.1051 0.0000 0.0000 -0.2503 0.0878 89. (0.00092) RY*( 4) C 3 s( 0.00%)p 1.00( 42.80%)d 1.34( 57.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0158 0.6541 0.0000 -0.2773 0.7036 0.0000 0.0000 90. (0.00035) RY*( 5) C 3 s( 0.00%)p 1.00( 45.88%)d 1.18( 54.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.6774 0.0000 0.6287 -0.3820 0.0000 0.0000 91. (0.00010) RY*( 6) C 3 s( 5.93%)p 0.29( 1.71%)d15.57( 92.35%) 0.0000 -0.0005 0.2087 0.1256 -0.0030 -0.0009 0.0244 -0.1286 0.0000 0.0000 -0.2141 0.0000 0.0000 0.9351 0.0572 92. (0.00005) RY*( 7) C 3 s( 74.28%)p 0.00( 0.03%)d 0.35( 25.68%) 93. (0.00005) RY*( 8) C 3 s( 1.55%)p 3.60( 5.60%)d59.72( 92.85%) 94. (0.00001) RY*( 9) C 3 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 95. (0.00001) RY*(10) C 3 s( 25.40%)p 0.00( 0.11%)d 2.93( 74.49%) 96. (0.00535) RY*( 1) C 4 s( 3.29%)p27.01( 88.95%)d 2.36( 7.76%) 0.0000 0.0055 0.1811 0.0094 -0.0167 -0.8166 0.0096 0.4715 -0.0000 -0.0000 0.2408 -0.0000 -0.0000 -0.1390 0.0173 97. (0.00491) RY*( 2) C 4 s( 0.00%)p 1.00( 96.59%)d 0.04( 3.41%) -0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.4914 -0.0004 0.8511 0.0000 0.0000 -0.0923 0.0000 0.0000 -0.1599 -0.0000 98. (0.00077) RY*( 3) C 4 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 -0.0304 0.0000 0.4526 0.8911 0.0000 0.0000 99. (0.00046) RY*( 4) C 4 s( 94.41%)p 0.05( 4.62%)d 0.01( 0.97%) -0.0000 -0.0012 0.9716 -0.0077 0.0022 0.1861 -0.0013 -0.1074 0.0000 0.0000 0.0843 0.0000 0.0000 -0.0487 -0.0164 100. (0.00030) RY*( 5) C 4 s( 0.00%)p 1.00( 88.55%)d 0.13( 11.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.9410 0.0000 -0.2877 0.1783 0.0000 0.0000 101. (0.00027) RY*( 6) C 4 s( 0.00%)p 1.00( 11.36%)d 7.80( 88.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.3370 0.0000 0.8440 -0.4171 0.0000 0.0000 102. (0.00014) RY*( 7) C 4 s( 0.00%)p 1.00( 3.44%)d28.03( 96.56%) -0.0000 0.0000 0.0000 -0.0000 -0.0096 0.0923 -0.0166 0.1599 0.0000 0.0000 0.4913 0.0000 0.0000 0.8510 0.0000 103. (0.00010) RY*( 8) C 4 s( 2.27%)p 2.85( 6.47%)d40.16( 91.26%) 104. (0.00005) RY*( 9) C 4 s( 82.68%)p 0.00( 0.01%)d 0.21( 17.31%) 105. (0.00002) RY*(10) C 4 s( 17.39%)p 0.00( 0.00%)d 4.75( 82.61%) 106. (0.00500) RY*( 1) C 5 s( 2.07%)p45.36( 93.73%)d 2.04( 4.21%) 0.0000 0.0040 0.1430 0.0141 0.0137 -0.0974 -0.0271 -0.9627 -0.0000 -0.0000 0.0170 -0.0000 -0.0000 -0.2043 -0.0020 107. (0.00237) RY*( 2) C 5 s( 0.13%)p99.99( 97.71%)d16.36( 2.16%) -0.0000 -0.0186 0.0311 -0.0009 -0.0236 0.9847 -0.0177 -0.0817 0.0000 0.0000 0.1373 0.0000 0.0000 -0.0511 0.0100 108. (0.00096) RY*( 3) C 5 s( 90.68%)p 0.01( 1.18%)d 0.09( 8.14%) 0.0000 0.0077 0.9513 0.0409 0.0049 -0.0340 -0.0099 0.1026 0.0000 0.0000 0.1642 0.0000 0.0000 0.2162 0.0878 109. (0.00076) RY*( 4) C 5 s( 0.00%)p 1.00( 39.54%)d 1.53( 60.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.6288 0.0000 0.7709 0.1011 0.0000 0.0000 110. (0.00037) RY*( 5) C 5 s( 0.00%)p 1.00( 49.12%)d 1.04( 50.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.7008 0.0000 0.6182 -0.3559 0.0000 0.0000 111. (0.00010) RY*( 6) C 5 s( 5.93%)p 0.29( 1.71%)d15.57( 92.35%) 0.0000 -0.0005 0.2087 0.1256 -0.0226 0.1109 -0.0096 0.0651 -0.0000 -0.0000 -0.9169 -0.0000 -0.0000 -0.2821 0.0572 112. (0.00005) RY*( 7) C 5 s( 74.20%)p 0.00( 0.03%)d 0.35( 25.77%) 113. (0.00005) RY*( 8) C 5 s( 1.64%)p 3.42( 5.60%)d56.60( 92.76%) 114. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 11.37%)d 7.79( 88.63%) 115. (0.00001) RY*(10) C 5 s( 25.40%)p 0.00( 0.11%)d 2.93( 74.49%) 116. (0.00512) RY*( 1) C 6 s( 0.60%)p99.99( 92.22%)d11.95( 7.18%) 0.0000 -0.0139 0.0752 0.0124 0.0270 0.8346 0.0169 0.4739 0.0000 0.0000 -0.2284 0.0000 0.0000 -0.1390 0.0178 117. (0.00270) RY*( 2) C 6 s( 0.41%)p99.99( 98.39%)d 2.88( 1.20%) -0.0000 -0.0027 0.0642 0.0039 -0.0200 0.4857 0.0302 -0.8641 -0.0000 -0.0000 -0.0538 -0.0000 -0.0000 0.0950 0.0063 118. (0.00046) RY*( 3) C 6 s( 0.00%)p 1.00( 12.16%)d 7.22( 87.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 0.3487 0.0000 -0.5039 0.7902 0.0000 0.0000 119. (0.00030) RY*( 4) C 6 s( 0.00%)p 1.00( 77.42%)d 0.29( 22.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.8799 0.0000 -0.1144 -0.4612 0.0000 0.0000 120. (0.00028) RY*( 5) C 6 s( 94.02%)p 0.00( 0.37%)d 0.06( 5.62%) -0.0000 0.0022 0.9683 0.0510 -0.0188 -0.0541 -0.0079 0.0177 0.0000 0.0000 0.2147 0.0000 0.0000 -0.0969 -0.0265 121. (0.00011) RY*( 6) C 6 s( 2.39%)p 0.71( 1.69%)d40.06( 95.91%) -0.0000 0.0002 0.1524 0.0265 0.0079 -0.0069 -0.0251 0.1273 0.0000 0.0000 -0.2792 0.0000 0.0000 0.9382 0.0307 122. (0.00004) RY*( 7) C 6 s( 37.73%)p 0.05( 1.72%)d 1.60( 60.55%) 123. (0.00001) RY*( 8) C 6 s( 49.79%)p 0.00( 0.00%)d 1.01( 50.21%) 124. (0.00002) RY*( 9) C 6 s( 15.10%)p 0.38( 5.71%)d 5.25( 79.19%) 125. (0.00000) RY*(10) C 6 s( 0.00%)p 1.00( 10.45%)d 8.57( 89.55%) 126. (0.00065) RY*( 1) H 7 s(100.00%) -0.0015 1.0000 127. (0.00338) RY*( 1) H 8 s(100.00%) 0.0107 0.9999 128. (0.00477) RY*( 1) C 9 s( 0.00%)p 1.00( 95.11%)d 0.05( 4.89%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0114 0.9752 0.0000 0.0000 -0.0000 0.0000 0.0000 0.2211 -0.0000 129. (0.00477) RY*( 2) C 9 s( 0.00%)p 1.00( 95.11%)d 0.05( 4.89%) -0.0000 -0.0000 0.0000 -0.0000 0.0114 0.9752 0.0000 -0.0000 0.0000 0.0000 0.2211 0.0000 0.0000 -0.0000 0.0000 130. (0.00061) RY*( 3) C 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 131. (0.00061) RY*( 4) C 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 132. (0.00023) RY*( 5) C 9 s( 95.84%)p 0.00( 0.00%)d 0.04( 4.16%) 0.0000 0.0046 0.9789 0.0100 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.2040 133. (0.00018) RY*( 6) C 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 134. (0.00007) RY*( 7) C 9 s( 0.00%)p 1.00( 4.94%)d19.23( 95.06%) 135. (0.00007) RY*( 8) C 9 s( 0.00%)p 1.00( 4.94%)d19.23( 95.06%) 136. (0.00003) RY*( 9) C 9 s( 32.12%)p 0.00( 0.00%)d 2.11( 67.88%) 137. (0.00000) RY*(10) C 9 s( 72.08%)p 0.00( 0.00%)d 0.39( 27.92%) 138. (0.00535) RY*( 1) C 10 s( 3.29%)p27.01( 88.95%)d 2.36( 7.76%) 0.0000 0.0055 0.1811 0.0094 0.0167 0.8166 0.0096 0.4715 0.0000 0.0000 -0.2408 0.0000 0.0000 -0.1390 0.0173 139. (0.00491) RY*( 2) C 10 s( 0.00%)p 1.00( 96.59%)d 0.04( 3.41%) -0.0000 0.0000 0.0000 -0.0000 0.0002 -0.4914 -0.0004 0.8511 0.0000 0.0000 0.0923 0.0000 0.0000 -0.1599 0.0000 140. (0.00077) RY*( 3) C 10 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.0304 0.0000 -0.5454 0.8375 0.0000 0.0000 141. (0.00046) RY*( 4) C 10 s( 94.41%)p 0.05( 4.62%)d 0.01( 0.97%) -0.0000 -0.0012 0.9716 -0.0077 -0.0022 -0.1861 -0.0013 -0.1074 0.0000 0.0000 -0.0843 0.0000 0.0000 -0.0487 -0.0164 142. (0.00030) RY*( 5) C 10 s( 0.00%)p 1.00( 88.55%)d 0.13( 11.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.9410 0.0000 0.2982 0.1600 0.0000 0.0000 143. (0.00027) RY*( 6) C 10 s( 0.00%)p 1.00( 11.36%)d 7.80( 88.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 -0.3370 0.0000 0.7832 0.5224 0.0000 0.0000 144. (0.00014) RY*( 7) C 10 s( 0.00%)p 1.00( 3.44%)d28.03( 96.56%) -0.0000 0.0000 0.0000 -0.0000 0.0096 -0.0923 -0.0166 0.1599 0.0000 0.0000 -0.4913 0.0000 0.0000 0.8510 0.0000 145. (0.00010) RY*( 8) C 10 s( 2.27%)p 2.85( 6.47%)d40.16( 91.26%) 146. (0.00005) RY*( 9) C 10 s( 82.68%)p 0.00( 0.01%)d 0.21( 17.31%) 147. (0.00002) RY*(10) C 10 s( 17.39%)p 0.00( 0.00%)d 4.75( 82.61%) 148. (0.00500) RY*( 1) C 11 s( 2.07%)p45.36( 93.73%)d 2.04( 4.21%) 0.0000 0.0040 0.1430 0.0141 -0.0137 0.0974 -0.0271 -0.9627 -0.0000 -0.0000 -0.0170 -0.0000 -0.0000 -0.2043 -0.0020 149. (0.00237) RY*( 2) C 11 s( 0.13%)p99.99( 97.71%)d16.36( 2.16%) 0.0000 -0.0186 0.0311 -0.0009 0.0236 -0.9847 -0.0177 -0.0817 -0.0000 -0.0000 -0.1373 -0.0000 -0.0000 -0.0511 0.0100 150. (0.00096) RY*( 3) C 11 s( 90.68%)p 0.01( 1.18%)d 0.09( 8.14%) 0.0000 0.0077 0.9513 0.0409 -0.0049 0.0340 -0.0099 0.1026 0.0000 0.0000 -0.1642 0.0000 0.0000 0.2162 0.0878 151. (0.00092) RY*( 4) C 11 s( 0.00%)p 1.00( 42.80%)d 1.34( 57.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0158 0.6541 0.0000 0.7480 -0.1117 0.0000 0.0000 152. (0.00035) RY*( 5) C 11 s( 0.00%)p 1.00( 45.88%)d 1.18( 54.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.6774 0.0000 -0.6451 -0.3535 0.0000 0.0000 153. (0.00010) RY*( 6) C 11 s( 5.93%)p 0.29( 1.71%)d15.57( 92.35%) 0.0000 -0.0005 0.2087 0.1256 0.0226 -0.1109 -0.0096 0.0651 0.0000 0.0000 0.9169 0.0000 0.0000 -0.2821 0.0572 154. (0.00005) RY*( 7) C 11 s( 74.20%)p 0.00( 0.03%)d 0.35( 25.77%) 155. (0.00005) RY*( 8) C 11 s( 1.64%)p 3.42( 5.60%)d56.61( 92.76%) 156. (0.00001) RY*( 9) C 11 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 157. (0.00001) RY*(10) C 11 s( 25.40%)p 0.00( 0.11%)d 2.93( 74.49%) 158. (0.00512) RY*( 1) C 12 s( 0.60%)p99.99( 92.22%)d11.95( 7.18%) -0.0000 -0.0139 0.0752 0.0124 -0.0270 -0.8346 0.0169 0.4739 -0.0000 -0.0000 0.2284 -0.0000 -0.0000 -0.1390 0.0178 159. (0.00270) RY*( 2) C 12 s( 0.41%)p99.99( 98.39%)d 2.88( 1.20%) -0.0000 -0.0027 0.0642 0.0039 0.0200 -0.4857 0.0302 -0.8641 -0.0000 -0.0000 0.0538 -0.0000 -0.0000 0.0950 0.0063 160. (0.00045) RY*( 3) C 12 s( 0.00%)p 1.00( 2.20%)d44.36( 97.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.1482 0.0000 0.4669 0.8718 0.0000 0.0000 161. (0.00031) RY*( 4) C 12 s( 0.00%)p 1.00( 87.34%)d 0.14( 12.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.9345 0.0000 0.2222 -0.2779 0.0000 0.0000 162. (0.00028) RY*( 5) C 12 s( 94.02%)p 0.00( 0.37%)d 0.06( 5.62%) 0.0000 0.0022 0.9683 0.0510 0.0188 0.0541 -0.0079 0.0177 0.0000 0.0000 -0.2147 0.0000 0.0000 -0.0969 -0.0265 163. (0.00011) RY*( 6) C 12 s( 2.39%)p 0.71( 1.69%)d40.06( 95.91%) 0.0000 0.0002 0.1524 0.0265 -0.0079 0.0069 -0.0251 0.1273 0.0000 0.0000 0.2792 0.0000 0.0000 0.9382 0.0307 164. (0.00004) RY*( 7) C 12 s( 37.73%)p 0.05( 1.72%)d 1.60( 60.55%) 165. (0.00001) RY*( 8) C 12 s( 49.78%)p 0.00( 0.00%)d 1.01( 50.21%) 166. (0.00002) RY*( 9) C 12 s( 15.10%)p 0.38( 5.71%)d 5.24( 79.19%) 167. (0.00000) RY*(10) C 12 s( 0.00%)p 1.00( 10.50%)d 8.53( 89.50%) 168. (0.00469) RY*( 1) C 13 s( 0.43%)p99.99( 91.69%)d18.22( 7.88%) 0.0000 -0.0136 0.0632 0.0122 -0.0290 -0.8288 -0.0168 -0.4785 -0.0000 -0.0000 -0.2424 -0.0000 -0.0000 -0.1399 0.0214 169. (0.00254) RY*( 2) C 13 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0188 -0.4960 -0.0326 0.8591 0.0000 0.0000 -0.0604 0.0000 0.0000 0.1047 -0.0000 170. (0.00059) RY*( 3) C 13 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0102 0.0473 0.0000 -0.4831 0.8742 0.0000 0.0000 171. (0.00023) RY*( 4) C 13 s( 0.00%)p 1.00( 85.96%)d 0.16( 14.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.9271 0.0000 0.3470 0.1416 0.0000 0.0000 172. (0.00018) RY*( 5) C 13 s( 95.20%)p 0.00( 0.05%)d 0.05( 4.75%) -0.0000 0.0040 0.9697 0.1084 0.0173 0.0095 0.0100 0.0055 0.0000 0.0000 0.1657 0.0000 0.0000 0.0957 0.1041 173. (0.00010) RY*( 6) C 13 s( 0.00%)p 1.00( 1.51%)d65.10( 98.49%) 174. (0.00004) RY*( 7) C 13 s( 56.09%)p 0.01( 0.29%)d 0.78( 43.61%) 175. (0.00002) RY*( 8) C 13 s( 1.81%)p 4.20( 7.62%)d49.95( 90.56%) 176. (0.00000) RY*( 9) C 13 s( 0.00%)p 1.00( 13.86%)d 6.22( 86.14%) 177. (0.00000) RY*(10) C 13 s( 46.50%)p 0.01( 0.39%)d 1.14( 53.11%) 178. (0.00512) RY*( 1) C 14 s( 0.60%)p99.99( 92.22%)d11.95( 7.18%) -0.0000 -0.0139 0.0752 0.0124 0.0011 -0.0069 -0.0318 -0.9597 -0.0000 -0.0000 -0.0062 -0.0000 -0.0000 0.2673 0.0178 179. (0.00270) RY*( 2) C 14 s( 0.41%)p99.99( 98.39%)d 2.88( 1.20%) -0.0000 -0.0027 0.0642 0.0039 0.0362 -0.9912 0.0022 0.0114 -0.0000 -0.0000 0.1092 -0.0000 -0.0000 -0.0010 0.0063 180. (0.00046) RY*( 3) C 14 s( 0.00%)p 1.00( 12.16%)d 7.22( 87.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 0.3487 0.0000 0.9363 0.0413 0.0000 0.0000 181. (0.00030) RY*( 4) C 14 s( 0.00%)p 1.00( 77.42%)d 0.29( 22.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.8799 0.0000 -0.3422 0.3296 0.0000 0.0000 182. (0.00028) RY*( 5) C 14 s( 94.02%)p 0.00( 0.37%)d 0.06( 5.62%) 0.0000 0.0022 0.9683 0.0510 0.0025 0.0424 0.0202 0.0380 0.0000 0.0000 -0.1912 0.0000 0.0000 -0.1375 -0.0265 183. (0.00011) RY*( 6) C 14 s( 2.39%)p 0.71( 1.69%)d40.06( 95.91%) 0.0000 0.0002 0.1524 0.0265 -0.0256 0.1137 0.0057 -0.0576 0.0000 0.0000 0.9521 0.0000 0.0000 -0.2273 0.0307 184. (0.00004) RY*( 7) C 14 s( 37.73%)p 0.05( 1.72%)d 1.60( 60.55%) 185. (0.00002) RY*( 8) C 14 s( 2.11%)p 1.90( 4.00%)d44.60( 93.90%) 186. (0.00001) RY*( 9) C 14 s( 62.78%)p 0.03( 1.72%)d 0.57( 35.51%) 187. (0.00000) RY*(10) C 14 s( 0.00%)p 1.00( 10.45%)d 8.57( 89.55%) 188. (0.00500) RY*( 1) C 15 s( 2.07%)p45.36( 93.73%)d 2.04( 4.21%) 0.0000 0.0040 0.1430 0.0141 -0.0303 -0.7850 0.0017 0.5657 -0.0000 -0.0000 -0.1855 -0.0000 -0.0000 0.0874 -0.0020 189. (0.00237) RY*( 2) C 15 s( 0.13%)p99.99( 97.71%)d16.36( 2.16%) 0.0000 -0.0186 0.0311 -0.0009 -0.0035 -0.5631 0.0293 -0.8119 -0.0000 -0.0000 -0.1129 -0.0000 -0.0000 -0.0934 0.0100 190. (0.00096) RY*( 3) C 15 s( 90.68%)p 0.01( 1.18%)d 0.09( 8.14%) 0.0000 0.0077 0.9513 0.0409 -0.0110 0.1058 0.0007 -0.0218 0.0000 0.0000 0.1051 0.0000 0.0000 -0.2503 0.0878 191. (0.00076) RY*( 4) C 15 s( 0.00%)p 1.00( 39.54%)d 1.53( 60.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.6288 0.0000 0.2979 0.7182 0.0000 0.0000 192. (0.00037) RY*( 5) C 15 s( 0.00%)p 1.00( 49.12%)d 1.04( 50.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 -0.7008 0.0000 0.6173 0.3574 0.0000 0.0000 193. (0.00010) RY*( 6) C 15 s( 5.93%)p 0.29( 1.71%)d15.57( 92.35%) 0.0000 -0.0005 0.2087 0.1256 0.0030 0.0009 0.0244 -0.1286 0.0000 0.0000 0.2141 0.0000 0.0000 0.9351 0.0572 194. (0.00005) RY*( 7) C 15 s( 74.31%)p 0.00( 0.03%)d 0.35( 25.66%) 195. (0.00005) RY*( 8) C 15 s( 1.53%)p 3.65( 5.60%)d60.66( 92.87%) 196. (0.00001) RY*( 9) C 15 s( 0.00%)p 1.00( 11.37%)d 7.79( 88.63%) 197. (0.00001) RY*(10) C 15 s( 25.40%)p 0.00( 0.11%)d 2.93( 74.49%) 198. (0.00338) RY*( 1) H 16 s(100.00%) 0.0107 0.9999 199. (0.00065) RY*( 1) H 17 s(100.00%) -0.0015 1.0000 200. (0.00068) RY*( 1) H 18 s(100.00%) -0.0016 1.0000 201. (0.00065) RY*( 1) H 19 s(100.00%) -0.0015 1.0000 202. (0.00338) RY*( 1) H 20 s(100.00%) 0.0107 0.9999 203. (0.00535) RY*( 1) C 21 s( 3.29%)p27.01( 88.95%)d 2.36( 7.76%) 0.0000 0.0055 0.1811 0.0094 0.0000 0.0000 -0.0193 -0.9429 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.2780 0.0173 204. (0.00491) RY*( 2) C 21 s( 0.00%)p 1.00( 96.59%)d 0.04( 3.41%) -0.0000 0.0000 -0.0000 0.0000 -0.0004 0.9828 0.0000 -0.0000 0.0000 0.0000 -0.1846 0.0000 0.0000 0.0000 -0.0000 205. (0.00077) RY*( 3) C 21 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.0304 0.0000 0.9980 0.0536 0.0000 0.0000 206. (0.00046) RY*( 4) C 21 s( 94.41%)p 0.05( 4.62%)d 0.01( 0.97%) -0.0000 -0.0012 0.9716 -0.0077 -0.0000 -0.0000 0.0026 0.2149 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0973 -0.0164 207. (0.00030) RY*( 5) C 21 s( 0.00%)p 1.00( 88.55%)d 0.13( 11.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.9410 0.0000 -0.0106 -0.3383 0.0000 0.0000 208. (0.00027) RY*( 6) C 21 s( 0.00%)p 1.00( 11.36%)d 7.80( 88.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.3370 0.0000 -0.0608 0.9395 0.0000 0.0000 209. (0.00014) RY*( 7) C 21 s( 0.00%)p 1.00( 3.44%)d28.03( 96.56%) -0.0000 0.0000 -0.0000 0.0000 -0.0192 0.1846 0.0000 -0.0000 0.0000 0.0000 0.9826 0.0000 0.0000 0.0000 -0.0000 210. (0.00010) RY*( 8) C 21 s( 2.27%)p 2.85( 6.47%)d40.16( 91.26%) 211. (0.00005) RY*( 9) C 21 s( 82.68%)p 0.00( 0.01%)d 0.21( 17.31%) 212. (0.00002) RY*(10) C 21 s( 17.39%)p 0.00( 0.00%)d 4.75( 82.61%) 213. (0.00500) RY*( 1) C 22 s( 2.07%)p45.36( 93.73%)d 2.04( 4.21%) 0.0000 0.0040 0.1430 0.0141 -0.0166 -0.8825 0.0254 0.3970 -0.0000 -0.0000 -0.1685 -0.0000 -0.0000 0.1169 -0.0020 214. (0.00237) RY*( 2) C 22 s( 0.13%)p99.99( 97.71%)d16.36( 2.16%) 0.0000 -0.0186 0.0311 -0.0009 -0.0272 0.4216 -0.0116 0.8936 0.0000 0.0000 0.0245 0.0000 0.0000 0.1445 0.0100 215. (0.00096) RY*( 3) C 22 s( 90.68%)p 0.01( 1.18%)d 0.09( 8.14%) 0.0000 0.0077 0.9513 0.0409 -0.0061 0.0718 0.0092 -0.0808 0.0000 0.0000 0.2693 0.0000 0.0000 0.0341 0.0878 216. (0.00092) RY*( 4) C 22 s( 0.00%)p 1.00( 42.80%)d 1.34( 57.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0158 0.6541 0.0000 -0.4707 -0.5919 0.0000 0.0000 217. (0.00035) RY*( 5) C 22 s( 0.00%)p 1.00( 45.88%)d 1.18( 54.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.6774 0.0000 0.0165 0.7354 0.0000 0.0000 218. (0.00010) RY*( 6) C 22 s( 5.93%)p 0.29( 1.71%)d15.57( 92.35%) 0.0000 -0.0005 0.2087 0.1256 -0.0196 0.1118 -0.0148 0.0635 -0.0000 -0.0000 -0.7028 -0.0000 -0.0000 -0.6530 0.0572 219. (0.00006) RY*( 7) C 22 s( 37.46%)p 0.09( 3.28%)d 1.58( 59.26%) 220. (0.00004) RY*( 8) C 22 s( 38.37%)p 0.06( 2.35%)d 1.54( 59.27%) 221. (0.00001) RY*( 9) C 22 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 222. (0.00001) RY*(10) C 22 s( 25.40%)p 0.00( 0.11%)d 2.93( 74.49%) 223. (0.00512) RY*( 1) C 23 s( 0.60%)p99.99( 92.22%)d11.95( 7.18%) -0.0000 -0.0139 0.0752 0.0124 0.0281 0.8277 0.0150 0.4858 0.0000 0.0000 -0.2346 0.0000 0.0000 -0.1283 0.0178 224. (0.00270) RY*( 2) C 23 s( 0.41%)p99.99( 98.39%)d 2.88( 1.20%) -0.0000 -0.0027 0.0642 0.0039 0.0162 -0.5054 -0.0325 0.8527 0.0000 0.0000 0.0554 0.0000 0.0000 -0.0941 0.0063 225. (0.00045) RY*( 3) C 23 s( 0.00%)p 1.00( 2.20%)d44.36( 97.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.1482 0.0000 -0.5215 0.8402 0.0000 0.0000 226. (0.00031) RY*( 4) C 23 s( 0.00%)p 1.00( 87.34%)d 0.14( 12.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.9345 0.0000 -0.3518 -0.0535 0.0000 0.0000 227. (0.00028) RY*( 5) C 23 s( 94.02%)p 0.00( 0.37%)d 0.06( 5.62%) 0.0000 0.0022 0.9683 0.0510 -0.0163 -0.0117 -0.0123 -0.0557 0.0000 0.0000 0.0235 0.0000 0.0000 0.2344 -0.0265 228. (0.00011) RY*( 6) C 23 s( 2.39%)p 0.71( 1.69%)d40.06( 95.91%) 0.0000 0.0002 0.1524 0.0265 -0.0178 0.1068 0.0193 -0.0696 -0.0000 -0.0000 0.6729 -0.0000 -0.0000 -0.7109 0.0307 229. (0.00004) RY*( 7) C 23 s( 37.73%)p 0.05( 1.72%)d 1.60( 60.55%) 230. (0.00001) RY*( 8) C 23 s( 49.78%)p 0.00( 0.00%)d 1.01( 50.21%) 231. (0.00002) RY*( 9) C 23 s( 15.10%)p 0.38( 5.71%)d 5.24( 79.19%) 232. (0.00000) RY*(10) C 23 s( 0.00%)p 1.00( 10.50%)d 8.53( 89.50%) 233. (0.00469) RY*( 1) C 24 s( 0.43%)p99.99( 91.69%)d18.22( 7.88%) 0.0000 -0.0136 0.0632 0.0122 0.0000 -0.0000 0.0335 0.9570 0.0000 0.0000 -0.0000 0.0000 0.0000 0.2798 0.0214 234. (0.00254) RY*( 2) C 24 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 -0.0000 0.0000 -0.0000 -0.0376 0.9920 0.0000 0.0000 0.0000 0.0000 0.1209 0.0000 0.0000 -0.0000 0.0000 235. (0.00059) RY*( 3) C 24 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0102 0.0473 0.0000 0.9987 -0.0187 0.0000 0.0000 236. (0.00023) RY*( 4) C 24 s( 0.00%)p 1.00( 85.96%)d 0.16( 14.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.9271 0.0000 -0.0508 -0.3713 0.0000 0.0000 237. (0.00018) RY*( 5) C 24 s( 95.20%)p 0.00( 0.05%)d 0.05( 4.75%) -0.0000 0.0040 0.9697 0.1084 -0.0000 -0.0000 -0.0200 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1913 0.1041 238. (0.00010) RY*( 6) C 24 s( 0.00%)p 1.00( 1.51%)d65.10( 98.49%) 239. (0.00004) RY*( 7) C 24 s( 56.09%)p 0.01( 0.29%)d 0.78( 43.61%) 240. (0.00002) RY*( 8) C 24 s( 1.81%)p 4.20( 7.62%)d49.95( 90.56%) 241. (0.00000) RY*( 9) C 24 s( 0.00%)p 1.00( 13.86%)d 6.22( 86.14%) 242. (0.00000) RY*(10) C 24 s( 46.50%)p 0.01( 0.39%)d 1.14( 53.11%) 243. (0.00512) RY*( 1) C 25 s( 0.60%)p99.99( 92.22%)d11.95( 7.18%) -0.0000 -0.0139 0.0752 0.0124 -0.0281 -0.8277 0.0150 0.4858 -0.0000 -0.0000 0.2346 -0.0000 -0.0000 -0.1283 0.0178 244. (0.00270) RY*( 2) C 25 s( 0.41%)p99.99( 98.39%)d 2.88( 1.20%) -0.0000 -0.0027 0.0642 0.0039 -0.0162 0.5054 -0.0325 0.8527 0.0000 0.0000 -0.0554 0.0000 0.0000 -0.0941 0.0063 245. (0.00046) RY*( 3) C 25 s( 0.00%)p 1.00( 12.16%)d 7.22( 87.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 -0.3487 0.0000 0.4324 0.8315 0.0000 0.0000 246. (0.00030) RY*( 4) C 25 s( 0.00%)p 1.00( 77.42%)d 0.29( 22.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.8799 0.0000 0.4566 0.1316 0.0000 0.0000 247. (0.00028) RY*( 5) C 25 s( 94.02%)p 0.00( 0.37%)d 0.06( 5.62%) 0.0000 0.0022 0.9683 0.0510 0.0163 0.0117 -0.0123 -0.0557 0.0000 0.0000 -0.0235 0.0000 0.0000 0.2344 -0.0265 248. (0.00011) RY*( 6) C 25 s( 2.39%)p 0.71( 1.69%)d40.06( 95.91%) 0.0000 0.0002 0.1524 0.0265 0.0178 -0.1068 0.0193 -0.0696 -0.0000 -0.0000 -0.6729 -0.0000 -0.0000 -0.7109 0.0307 249. (0.00004) RY*( 7) C 25 s( 37.73%)p 0.05( 1.72%)d 1.60( 60.55%) 250. (0.00001) RY*( 8) C 25 s( 49.78%)p 0.00( 0.00%)d 1.01( 50.21%) 251. (0.00002) RY*( 9) C 25 s( 15.10%)p 0.38( 5.71%)d 5.24( 79.19%) 252. (0.00000) RY*(10) C 25 s( 0.00%)p 1.00( 10.45%)d 8.57( 89.55%) 253. (0.00500) RY*( 1) C 26 s( 2.07%)p45.36( 93.73%)d 2.04( 4.21%) 0.0000 0.0040 0.1430 0.0141 0.0166 0.8825 0.0254 0.3970 0.0000 0.0000 0.1685 0.0000 0.0000 0.1169 -0.0020 254. (0.00237) RY*( 2) C 26 s( 0.13%)p99.99( 97.71%)d16.36( 2.16%) 0.0000 -0.0186 0.0311 -0.0009 0.0272 -0.4216 -0.0116 0.8936 0.0000 0.0000 -0.0245 0.0000 0.0000 0.1445 0.0100 255. (0.00096) RY*( 3) C 26 s( 90.68%)p 0.01( 1.18%)d 0.09( 8.14%) 0.0000 0.0077 0.9513 0.0409 0.0061 -0.0718 0.0092 -0.0808 0.0000 0.0000 -0.2693 0.0000 0.0000 0.0341 0.0878 256. (0.00076) RY*( 4) C 26 s( 0.00%)p 1.00( 39.54%)d 1.53( 60.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.6288 0.0000 0.4731 -0.6171 0.0000 0.0000 257. (0.00037) RY*( 5) C 26 s( 0.00%)p 1.00( 49.12%)d 1.04( 50.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.7008 0.0000 -0.0009 0.7133 0.0000 0.0000 258. (0.00010) RY*( 6) C 26 s( 5.93%)p 0.29( 1.71%)d15.57( 92.35%) 0.0000 -0.0005 0.2087 0.1256 0.0196 -0.1118 -0.0148 0.0635 0.0000 0.0000 0.7028 0.0000 0.0000 -0.6530 0.0572 259. (0.00006) RY*( 7) C 26 s( 37.46%)p 0.09( 3.28%)d 1.58( 59.26%) 260. (0.00004) RY*( 8) C 26 s( 38.37%)p 0.06( 2.35%)d 1.54( 59.27%) 261. (0.00001) RY*( 9) C 26 s( 0.00%)p 1.00( 11.37%)d 7.79( 88.63%) 262. (0.00001) RY*(10) C 26 s( 25.40%)p 0.00( 0.11%)d 2.93( 74.49%) 263. (0.00338) RY*( 1) H 27 s(100.00%) 0.0107 0.9999 264. (0.00065) RY*( 1) H 28 s(100.00%) -0.0015 1.0000 265. (0.00068) RY*( 1) H 29 s(100.00%) -0.0016 1.0000 266. (0.00065) RY*( 1) H 30 s(100.00%) -0.0015 1.0000 267. (0.00338) RY*( 1) H 31 s(100.00%) 0.0107 0.9999 268. (0.00338) RY*( 1) H 32 s(100.00%) 0.0107 0.9999 269. (0.00065) RY*( 1) H 33 s(100.00%) -0.0015 1.0000 270. (0.00068) RY*( 1) H 34 s(100.00%) -0.0016 1.0000 271. (0.01404) BD*( 1) C 1 - C 2 ( 50.06%) 0.7075* C 1 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0000 0.5881 -0.0078 0.0005 -0.6925 0.0036 -0.4158 -0.0353 0.0000 0.0000 0.0140 0.0000 0.0000 0.0105 -0.0114 ( 49.94%) -0.7067* C 2 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) -0.0000 0.5872 -0.0081 0.0002 0.7071 0.0292 0.3916 -0.0209 0.0000 0.0000 0.0160 0.0000 0.0000 0.0068 -0.0113 272. (0.28645) BD*( 2) C 1 - C 2 ( 52.93%) 0.7275* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0100 0.0000 -0.0221 0.0009 0.0000 0.0000 ( 47.07%) -0.6861* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0100 0.0000 0.0070 0.0187 0.0000 0.0000 273. (0.01404) BD*( 1) C 1 - C 6 ( 50.06%) 0.7075* C 1 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) 0.0000 -0.5881 0.0078 -0.0005 -0.0139 -0.0324 -0.8076 -0.0145 0.0000 0.0000 0.0021 0.0000 0.0000 0.0174 0.0114 ( 49.94%) -0.7067* C 6 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) 0.0000 -0.5872 0.0081 -0.0002 -0.0144 -0.0327 0.8082 0.0148 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0173 0.0113 274. (0.01038) BD*( 1) C 1 - H 34 ( 36.73%) 0.6061* C 1 s( 30.78%)p 2.25( 69.16%)d 0.00( 0.06%) 0.0003 -0.5547 -0.0121 0.0008 -0.7201 0.0138 0.4157 -0.0080 -0.0000 -0.0000 0.0174 -0.0000 -0.0000 -0.0100 0.0123 ( 63.27%) -0.7954* H 34 s(100.00%) -1.0000 -0.0016 275. (0.01421) BD*( 1) C 2 - C 3 ( 50.50%) 0.7106* C 2 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) 0.0000 0.5861 -0.0081 0.0007 -0.7057 -0.0259 0.3963 -0.0200 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0069 -0.0114 ( 49.50%) -0.7036* C 3 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.03%) -0.0002 0.5923 -0.0115 -0.0000 0.6942 -0.0031 -0.4073 -0.0307 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0094 -0.0101 276. (0.01016) BD*( 1) C 2 - H 33 ( 36.79%) 0.6066* C 2 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) -0.0003 0.5577 0.0125 -0.0007 -0.0032 0.0024 -0.8295 0.0147 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0196 -0.0122 ( 63.21%) -0.7950* H 33 s(100.00%) 1.0000 0.0015 277. (0.02006) BD*( 1) C 3 - C 4 ( 51.78%) 0.7196* C 3 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.05%) -0.0002 0.5828 -0.0092 0.0022 -0.0206 -0.0085 0.8119 0.0113 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0170 -0.0130 ( 48.22%) -0.6944* C 4 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) -0.0002 0.5941 -0.0010 0.0009 -0.0217 -0.0031 -0.8038 -0.0014 0.0000 0.0000 0.0014 0.0000 0.0000 -0.0161 -0.0111 278. (0.41411) BD*( 2) C 3 - C 4 ( 54.67%) 0.7394* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0073 0.0000 0.0071 0.0185 0.0000 0.0000 ( 45.33%) -0.6733* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0067 0.0000 -0.0006 -0.0120 0.0000 0.0000 279. (0.08616) BD*( 1) C 3 - H 32 ( 39.96%) 0.6322* C 3 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) 0.0007 0.5556 0.0119 -0.0018 -0.7186 0.0270 -0.4164 -0.0109 -0.0000 -0.0000 0.0145 -0.0000 -0.0000 0.0090 -0.0111 ( 60.04%) -0.7748* H 32 s(100.00%) 0.9999 -0.0107 280. (0.02006) BD*( 1) C 4 - C 5 ( 48.22%) 0.6944* C 4 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) 0.0002 -0.5941 0.0010 -0.0009 -0.6853 0.0003 -0.4207 -0.0034 -0.0000 -0.0000 -0.0147 -0.0000 -0.0000 -0.0069 0.0111 ( 51.78%) -0.7196* C 5 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.05%) 0.0002 -0.5828 0.0092 -0.0022 0.7134 0.0141 0.3882 -0.0017 -0.0000 -0.0000 -0.0144 -0.0000 -0.0000 -0.0090 0.0130 281. (0.02243) BD*( 1) C 4 - C 9 ( 50.52%) 0.7108* C 4 s( 29.36%)p 2.40( 70.59%)d 0.00( 0.05%) -0.0001 0.5418 0.0013 -0.0021 -0.7275 0.0128 0.4200 -0.0074 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0094 -0.0123 ( 49.48%) -0.7034* C 9 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.05%) -0.0001 0.5772 -0.0004 0.0001 0.7069 -0.0044 -0.4081 0.0026 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0097 -0.0112 282. (0.01421) BD*( 1) C 5 - C 6 ( 49.50%) 0.7036* C 5 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.03%) 0.0002 -0.5923 0.0115 0.0000 -0.6998 -0.0250 0.3975 -0.0180 -0.0000 -0.0000 0.0140 -0.0000 -0.0000 -0.0054 0.0101 ( 50.50%) -0.7106* C 6 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) -0.0000 -0.5861 0.0081 -0.0007 0.6960 -0.0044 -0.4130 -0.0325 -0.0000 -0.0000 0.0138 -0.0000 -0.0000 -0.0099 0.0114 283. (0.26143) BD*( 2) C 5 - C 6 ( 50.75%) 0.7124* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0024 0.0000 0.0088 -0.0154 0.0000 0.0000 ( 49.25%) -0.7018* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0081 0.0000 -0.0196 -0.0021 0.0000 0.0000 284. (0.08616) BD*( 1) C 5 - H 8 ( 39.96%) 0.6322* C 5 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) -0.0007 -0.5556 -0.0119 0.0018 -0.0013 -0.0230 -0.8306 0.0180 -0.0000 -0.0000 0.0005 -0.0000 -0.0000 0.0170 0.0111 ( 60.04%) -0.7748* H 8 s(100.00%) -0.9999 0.0107 285. (0.01016) BD*( 1) C 6 - H 7 ( 36.79%) 0.6066* C 6 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) 0.0003 -0.5577 -0.0125 0.0007 -0.7167 0.0115 -0.4176 0.0094 -0.0000 -0.0000 -0.0171 -0.0000 -0.0000 -0.0097 0.0122 ( 63.21%) -0.7950* H 7 s(100.00%) -1.0000 -0.0015 286. (0.02243) BD*( 1) C 9 - C 10 ( 49.48%) 0.7034* C 9 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.05%) 0.0001 -0.5772 0.0004 -0.0001 0.7069 -0.0044 0.4081 -0.0026 -0.0000 -0.0000 -0.0168 -0.0000 -0.0000 -0.0097 0.0112 ( 50.52%) -0.7108* C 10 s( 29.36%)p 2.40( 70.59%)d 0.00( 0.05%) 0.0001 -0.5418 -0.0013 0.0021 -0.7275 0.0128 -0.4200 0.0074 -0.0000 -0.0000 -0.0163 -0.0000 -0.0000 -0.0094 0.0123 287. (0.02243) BD*( 1) C 9 - C 21 ( 49.48%) 0.7034* C 9 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.05%) 0.0001 -0.5772 0.0004 -0.0001 0.0000 -0.0000 -0.8162 0.0051 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0194 0.0112 ( 50.52%) -0.7108* C 21 s( 29.36%)p 2.40( 70.59%)d 0.00( 0.05%) 0.0001 -0.5418 -0.0013 0.0021 0.0000 0.0000 0.8400 -0.0148 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0189 0.0123 288. (0.02006) BD*( 1) C 10 - C 11 ( 48.22%) 0.6944* C 10 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) 0.0002 -0.5941 0.0010 -0.0009 0.6853 -0.0003 -0.4207 -0.0034 -0.0000 -0.0000 0.0147 -0.0000 -0.0000 -0.0069 0.0111 ( 51.78%) -0.7196* C 11 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.05%) 0.0002 -0.5828 0.0092 -0.0022 -0.7134 -0.0141 0.3882 -0.0017 -0.0000 -0.0000 0.0144 -0.0000 -0.0000 -0.0090 0.0130 289. (0.41411) BD*( 2) C 10 - C 11 ( 45.33%) 0.6733* C 10 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 -0.0067 -0.0000 0.0101 -0.0065 -0.0000 -0.0000 ( 54.67%) -0.7394* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0073 -0.0000 -0.0124 0.0154 -0.0000 -0.0000 290. (0.02006) BD*( 1) C 10 - C 15 ( 48.22%) 0.6944* C 10 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) 0.0002 -0.5941 0.0010 -0.0009 -0.0217 -0.0031 0.8038 0.0014 -0.0000 -0.0000 0.0014 -0.0000 -0.0000 0.0161 0.0111 ( 51.78%) -0.7196* C 15 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.05%) 0.0002 -0.5828 0.0092 -0.0022 -0.0206 -0.0085 -0.8119 -0.0113 -0.0000 -0.0000 -0.0006 -0.0000 -0.0000 0.0170 0.0130 291. (0.01421) BD*( 1) C 11 - C 12 ( 49.50%) 0.7036* C 11 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.03%) 0.0002 -0.5923 0.0115 0.0000 0.6998 0.0250 0.3975 -0.0180 -0.0000 -0.0000 -0.0140 -0.0000 -0.0000 -0.0054 0.0101 ( 50.50%) -0.7106* C 12 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) -0.0000 -0.5861 0.0081 -0.0007 -0.6960 0.0044 -0.4130 -0.0325 -0.0000 -0.0000 -0.0138 -0.0000 -0.0000 -0.0099 0.0114 292. (0.08616) BD*( 1) C 11 - H 20 ( 39.96%) 0.6322* C 11 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) -0.0007 -0.5556 -0.0119 0.0018 0.0013 0.0230 -0.8306 0.0180 -0.0000 -0.0000 -0.0005 -0.0000 -0.0000 0.0170 0.0111 ( 60.04%) -0.7748* H 20 s(100.00%) -0.9999 0.0107 293. (0.01404) BD*( 1) C 12 - C 13 ( 49.94%) 0.7067* C 12 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) 0.0000 -0.5872 0.0081 -0.0002 0.0144 0.0327 0.8082 0.0148 -0.0000 -0.0000 0.0021 -0.0000 -0.0000 0.0173 0.0113 ( 50.06%) -0.7075* C 13 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) 0.0000 -0.5881 0.0078 -0.0005 0.0139 0.0324 -0.8076 -0.0145 -0.0000 -0.0000 -0.0021 -0.0000 -0.0000 0.0174 0.0114 294. (0.28645) BD*( 2) C 12 - C 13 ( 47.07%) 0.6861* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0100 -0.0000 -0.0127 0.0155 -0.0000 -0.0000 ( 52.93%) -0.7275* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0100 -0.0000 -0.0118 -0.0187 -0.0000 -0.0000 295. (0.01016) BD*( 1) C 12 - H 19 ( 36.79%) 0.6066* C 12 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) -0.0003 0.5577 0.0125 -0.0007 -0.7167 0.0115 0.4176 -0.0094 -0.0000 -0.0000 -0.0171 -0.0000 -0.0000 0.0097 -0.0122 ( 63.21%) -0.7950* H 19 s(100.00%) 1.0000 0.0015 296. (0.01404) BD*( 1) C 13 - C 14 ( 50.06%) 0.7075* C 13 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0000 0.5881 -0.0078 0.0005 0.6925 -0.0036 -0.4158 -0.0353 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0105 -0.0114 ( 49.94%) -0.7067* C 14 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) -0.0000 0.5872 -0.0081 0.0002 -0.7071 -0.0292 0.3916 -0.0209 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0068 -0.0113 297. (0.01038) BD*( 1) C 13 - H 18 ( 36.73%) 0.6061* C 13 s( 30.78%)p 2.25( 69.16%)d 0.00( 0.06%) -0.0003 0.5547 0.0121 -0.0008 -0.7201 0.0138 -0.4157 0.0080 -0.0000 -0.0000 0.0174 -0.0000 -0.0000 0.0100 -0.0123 ( 63.27%) -0.7954* H 18 s(100.00%) 1.0000 0.0016 298. (0.01421) BD*( 1) C 14 - C 15 ( 50.50%) 0.7106* C 14 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) 0.0000 0.5861 -0.0081 0.0007 0.7057 0.0259 0.3963 -0.0200 0.0000 0.0000 0.0155 0.0000 0.0000 0.0069 -0.0114 ( 49.50%) -0.7036* C 15 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.03%) -0.0002 0.5923 -0.0115 -0.0000 -0.6942 0.0031 -0.4073 -0.0307 0.0000 0.0000 0.0116 0.0000 0.0000 0.0094 -0.0101 299. (0.26143) BD*( 2) C 14 - C 15 ( 49.25%) 0.7018* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0081 -0.0000 -0.0080 -0.0180 -0.0000 -0.0000 ( 50.75%) -0.7124* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0024 -0.0000 0.0177 -0.0001 -0.0000 -0.0000 300. (0.01016) BD*( 1) C 14 - H 17 ( 36.79%) 0.6066* C 14 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) -0.0003 0.5577 0.0125 -0.0007 0.0032 -0.0024 -0.8295 0.0147 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0196 -0.0122 ( 63.21%) -0.7950* H 17 s(100.00%) 1.0000 0.0015 301. (0.08616) BD*( 1) C 15 - H 16 ( 39.96%) 0.6322* C 15 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) -0.0007 -0.5556 -0.0119 0.0018 -0.7186 0.0270 0.4164 0.0109 -0.0000 -0.0000 0.0145 -0.0000 -0.0000 -0.0090 0.0111 ( 60.04%) -0.7748* H 16 s(100.00%) -0.9999 0.0107 302. (0.02006) BD*( 1) C 21 - C 22 ( 48.22%) 0.6944* C 21 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) 0.0002 -0.5941 0.0010 -0.0009 -0.7070 -0.0028 -0.3831 0.0020 -0.0000 -0.0000 -0.0133 -0.0000 -0.0000 -0.0093 0.0111 ( 51.78%) -0.7196* C 22 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.05%) 0.0002 -0.5828 0.0092 -0.0022 0.6929 0.0056 0.4238 0.0130 -0.0000 -0.0000 -0.0150 -0.0000 -0.0000 -0.0080 0.0130 303. (0.41411) BD*( 2) C 21 - C 22 ( 45.33%) 0.6733* C 21 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 -0.0067 -0.0000 -0.0107 -0.0055 -0.0000 -0.0000 ( 54.67%) -0.7394* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0073 -0.0000 0.0195 0.0031 -0.0000 -0.0000 304. (0.02006) BD*( 1) C 21 - C 26 ( 48.22%) 0.6944* C 21 s( 35.30%)p 1.83( 64.66%)d 0.00( 0.04%) 0.0002 -0.5941 0.0010 -0.0009 0.7070 0.0028 -0.3831 0.0020 -0.0000 -0.0000 0.0133 -0.0000 -0.0000 -0.0093 0.0111 ( 51.78%) -0.7196* C 26 s( 33.97%)p 1.94( 65.99%)d 0.00( 0.05%) 0.0002 -0.5828 0.0092 -0.0022 -0.6929 -0.0056 0.4238 0.0130 -0.0000 -0.0000 0.0150 -0.0000 -0.0000 -0.0080 0.0130 305. (0.01421) BD*( 1) C 22 - C 23 ( 49.50%) 0.7036* C 22 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.03%) 0.0002 -0.5923 0.0115 0.0000 -0.0056 -0.0281 -0.8048 -0.0127 -0.0000 -0.0000 0.0023 -0.0000 -0.0000 0.0148 0.0101 ( 50.50%) -0.7106* C 23 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) -0.0000 -0.5861 0.0081 -0.0007 -0.0097 -0.0303 0.8092 0.0124 -0.0000 -0.0000 -0.0017 -0.0000 -0.0000 0.0169 0.0114 306. (0.08616) BD*( 1) C 22 - H 31 ( 39.96%) 0.6322* C 22 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) -0.0007 -0.5556 -0.0119 0.0018 -0.7199 0.0041 0.4142 -0.0289 -0.0000 -0.0000 0.0150 -0.0000 -0.0000 -0.0080 0.0111 ( 60.04%) -0.7748* H 31 s(100.00%) -0.9999 0.0107 307. (0.01404) BD*( 1) C 23 - C 24 ( 49.94%) 0.7067* C 23 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) 0.0000 -0.5872 0.0081 -0.0002 0.6927 -0.0035 -0.4166 -0.0357 -0.0000 -0.0000 0.0139 -0.0000 -0.0000 -0.0104 0.0113 ( 50.06%) -0.7075* C 24 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) 0.0000 -0.5881 0.0078 -0.0005 -0.7063 -0.0287 0.3918 -0.0208 -0.0000 -0.0000 0.0161 -0.0000 -0.0000 -0.0069 0.0114 308. (0.28645) BD*( 2) C 23 - C 24 ( 47.07%) 0.6861* C 23 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0100 -0.0000 0.0198 0.0033 -0.0000 -0.0000 ( 52.93%) -0.7275* C 24 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0100 -0.0000 -0.0103 0.0195 -0.0000 -0.0000 309. (0.01016) BD*( 1) C 23 - H 30 ( 36.79%) 0.6066* C 23 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) 0.0003 -0.5577 -0.0125 0.0007 -0.7200 0.0139 -0.4119 0.0053 -0.0000 -0.0000 -0.0169 -0.0000 -0.0000 -0.0099 0.0122 ( 63.21%) -0.7950* H 30 s(100.00%) -1.0000 -0.0015 310. (0.01404) BD*( 1) C 24 - C 25 ( 50.06%) 0.7075* C 24 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0000 0.5881 -0.0078 0.0005 -0.7063 -0.0287 -0.3918 0.0208 0.0000 0.0000 0.0161 0.0000 0.0000 0.0069 -0.0114 ( 49.94%) -0.7067* C 25 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) -0.0000 0.5872 -0.0081 0.0002 0.6927 -0.0035 0.4166 0.0357 0.0000 0.0000 0.0139 0.0000 0.0000 0.0104 -0.0113 311. (0.01038) BD*( 1) C 24 - H 29 ( 36.73%) 0.6061* C 24 s( 30.78%)p 2.25( 69.16%)d 0.00( 0.06%) 0.0003 -0.5547 -0.0121 0.0008 0.0000 -0.0000 -0.8315 0.0159 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0201 0.0123 ( 63.27%) -0.7954* H 29 s(100.00%) -1.0000 -0.0016 312. (0.01421) BD*( 1) C 25 - C 26 ( 50.50%) 0.7106* C 25 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.04%) 0.0000 0.5861 -0.0081 0.0007 -0.0097 -0.0303 -0.8092 -0.0124 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0169 -0.0114 ( 49.50%) -0.7036* C 26 s( 35.10%)p 1.85( 64.87%)d 0.00( 0.03%) -0.0002 0.5923 -0.0115 -0.0000 -0.0056 -0.0281 0.8048 0.0127 0.0000 0.0000 0.0023 0.0000 0.0000 -0.0148 -0.0101 313. (0.26143) BD*( 2) C 25 - C 26 ( 49.25%) 0.7018* C 25 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0081 -0.0000 -0.0116 0.0159 -0.0000 -0.0000 ( 50.75%) -0.7124* C 26 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0024 -0.0000 -0.0089 -0.0153 -0.0000 -0.0000 314. (0.01016) BD*( 1) C 25 - H 28 ( 36.79%) 0.6066* C 25 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) -0.0003 0.5577 0.0125 -0.0007 -0.7200 0.0139 0.4119 -0.0053 -0.0000 -0.0000 -0.0169 -0.0000 -0.0000 0.0099 -0.0122 ( 63.21%) -0.7950* H 28 s(100.00%) 1.0000 0.0015 315. (0.08616) BD*( 1) C 26 - H 27 ( 39.96%) 0.6322* C 26 s( 30.89%)p 2.24( 69.07%)d 0.00( 0.04%) 0.0007 0.5556 0.0119 -0.0018 -0.7199 0.0041 -0.4142 0.0289 -0.0000 -0.0000 0.0150 -0.0000 -0.0000 0.0080 -0.0111 ( 60.04%) -0.7748* H 27 s(100.00%) 0.9999 -0.0107 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 210.0 90.0 213.2 3.2 90.0 26.7 3.3 2. BD ( 2) C 1 - C 2 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 90.0 90.0 86.8 3.2 90.0 273.3 3.3 5. BD ( 1) C 2 - C 3 90.0 150.0 90.0 152.8 2.8 90.0 327.6 2.4 7. BD ( 1) C 3 - C 4 90.0 90.0 90.0 92.0 2.0 90.0 268.2 1.8 8. BD ( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - H 32 90.0 210.0 90.0 211.7 1.7 -- -- -- 10. BD ( 1) C 4 - C 5 90.0 30.0 90.0 31.8 1.8 90.0 208.0 2.0 12. BD ( 1) C 5 - C 6 90.0 330.0 90.0 332.4 2.4 90.0 147.2 2.8 13. BD ( 2) C 5 - C 6 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - H 8 90.0 90.0 90.0 88.3 1.7 -- -- -- 18. BD ( 1) C 10 - C 11 90.0 150.0 90.0 148.2 1.8 90.0 332.0 2.0 19. BD ( 2) C 10 - C 11 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 20. BD ( 1) C 10 - C 15 90.0 270.0 90.0 271.8 1.8 90.0 88.0 2.0 21. BD ( 1) C 11 - C 12 90.0 210.0 90.0 207.6 2.4 90.0 32.8 2.8 22. BD ( 1) C 11 - H 20 90.0 90.0 90.0 91.7 1.7 -- -- -- 23. BD ( 1) C 12 - C 13 90.0 270.0 90.0 266.7 3.3 90.0 93.2 3.2 24. BD ( 2) C 12 - C 13 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 26. BD ( 1) C 13 - C 14 90.0 330.0 90.0 326.8 3.2 90.0 153.3 3.3 28. BD ( 1) C 14 - C 15 90.0 30.0 90.0 27.2 2.8 90.0 212.4 2.4 29. BD ( 2) C 14 - C 15 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 31. BD ( 1) C 15 - H 16 90.0 330.0 90.0 328.3 1.7 -- -- -- 32. BD ( 1) C 21 - C 22 90.0 30.0 90.0 28.2 1.8 90.0 212.0 2.0 33. BD ( 2) C 21 - C 22 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 34. BD ( 1) C 21 - C 26 90.0 150.0 90.0 151.8 1.8 90.0 328.0 2.0 35. BD ( 1) C 22 - C 23 90.0 90.0 90.0 87.6 2.4 90.0 272.8 2.8 36. BD ( 1) C 22 - H 31 90.0 330.0 90.0 331.7 1.7 -- -- -- 37. BD ( 1) C 23 - C 24 90.0 150.0 90.0 146.7 3.3 90.0 333.2 3.2 38. BD ( 2) C 23 - C 24 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 40. BD ( 1) C 24 - C 25 90.0 210.0 90.0 206.8 3.2 90.0 33.3 3.3 42. BD ( 1) C 25 - C 26 90.0 270.0 90.0 267.2 2.8 90.0 92.4 2.4 43. BD ( 2) C 25 - C 26 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 45. BD ( 1) C 26 - H 27 90.0 210.0 90.0 208.3 1.7 -- -- -- 65. LP*( 1) C 9 -- -- 0.0 0.0 -- -- -- -- 272. BD*( 2) C 1 - C 2 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 278. BD*( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 283. BD*( 2) C 5 - C 6 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 289. BD*( 2) C 10 - C 11 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 294. BD*( 2) C 12 - C 13 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 299. BD*( 2) C 14 - C 15 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 303. BD*( 2) C 21 - C 22 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 308. BD*( 2) C 23 - C 24 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 313. BD*( 2) C 25 - C 26 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 86. RY*( 1) C 3 1.23 1.98 0.044 1. BD ( 1) C 1 - C 2 / 87. RY*( 2) C 3 0.92 1.68 0.035 1. BD ( 1) C 1 - C 2 /116. RY*( 1) C 6 0.74 1.95 0.034 1. BD ( 1) C 1 - C 2 /117. RY*( 2) C 6 1.27 1.40 0.038 1. BD ( 1) C 1 - C 2 /273. BD*( 1) C 1 - C 6 1.53 1.22 0.039 1. BD ( 1) C 1 - C 2 /274. BD*( 1) C 1 - H 34 0.80 1.17 0.027 1. BD ( 1) C 1 - C 2 /275. BD*( 1) C 2 - C 3 1.64 1.22 0.040 1. BD ( 1) C 1 - C 2 /276. BD*( 1) C 2 - H 33 0.88 1.16 0.029 1. BD ( 1) C 1 - C 2 /279. BD*( 1) C 3 - H 32 1.77 1.37 0.045 1. BD ( 1) C 1 - C 2 /285. BD*( 1) C 6 - H 7 1.99 1.16 0.043 2. BD ( 2) C 1 - C 2 / 90. RY*( 5) C 3 1.31 1.53 0.045 2. BD ( 2) C 1 - C 2 /119. RY*( 4) C 6 1.26 1.12 0.038 2. BD ( 2) C 1 - C 2 /278. BD*( 2) C 3 - C 4 24.25 0.25 0.070 2. BD ( 2) C 1 - C 2 /283. BD*( 2) C 5 - C 6 16.49 0.26 0.061 3. BD ( 1) C 1 - C 6 / 76. RY*( 1) C 2 0.74 1.95 0.034 3. BD ( 1) C 1 - C 6 / 77. RY*( 2) C 2 1.27 1.40 0.038 3. BD ( 1) C 1 - C 6 /106. RY*( 1) C 5 1.23 1.98 0.044 3. BD ( 1) C 1 - C 6 /107. RY*( 2) C 5 0.92 1.68 0.035 3. BD ( 1) C 1 - C 6 /271. BD*( 1) C 1 - C 2 1.53 1.22 0.039 3. BD ( 1) C 1 - C 6 /274. BD*( 1) C 1 - H 34 0.80 1.17 0.027 3. BD ( 1) C 1 - C 6 /276. BD*( 1) C 2 - H 33 1.99 1.16 0.043 3. BD ( 1) C 1 - C 6 /282. BD*( 1) C 5 - C 6 1.64 1.22 0.040 3. BD ( 1) C 1 - C 6 /284. BD*( 1) C 5 - H 8 1.77 1.37 0.045 3. BD ( 1) C 1 - C 6 /285. BD*( 1) C 6 - H 7 0.88 1.16 0.029 4. BD ( 1) C 1 - H 34 / 76. RY*( 1) C 2 1.09 1.79 0.039 4. BD ( 1) C 1 - H 34 /116. RY*( 1) C 6 1.09 1.79 0.039 4. BD ( 1) C 1 - H 34 /275. BD*( 1) C 2 - C 3 3.37 1.06 0.053 4. BD ( 1) C 1 - H 34 /282. BD*( 1) C 5 - C 6 3.37 1.06 0.053 5. BD ( 1) C 2 - C 3 / 66. RY*( 1) C 1 0.68 1.95 0.033 5. BD ( 1) C 2 - C 3 / 67. RY*( 2) C 1 1.35 1.39 0.039 5. BD ( 1) C 2 - C 3 / 96. RY*( 1) C 4 1.04 2.02 0.041 5. BD ( 1) C 2 - C 3 / 97. RY*( 2) C 4 1.26 1.91 0.044 5. BD ( 1) C 2 - C 3 /271. BD*( 1) C 1 - C 2 1.57 1.21 0.039 5. BD ( 1) C 2 - C 3 /274. BD*( 1) C 1 - H 34 1.90 1.16 0.042 5. BD ( 1) C 2 - C 3 /276. BD*( 1) C 2 - H 33 0.82 1.16 0.028 5. BD ( 1) C 2 - C 3 /277. BD*( 1) C 3 - C 4 2.48 1.21 0.049 5. BD ( 1) C 2 - C 3 /279. BD*( 1) C 3 - H 32 1.53 1.37 0.042 5. BD ( 1) C 2 - C 3 /281. BD*( 1) C 4 - C 9 3.77 1.06 0.056 6. BD ( 1) C 2 - H 33 / 66. RY*( 1) C 1 1.10 1.79 0.040 6. BD ( 1) C 2 - H 33 / 86. RY*( 1) C 3 1.07 1.82 0.039 6. BD ( 1) C 2 - H 33 /271. BD*( 1) C 1 - C 2 0.56 1.05 0.022 6. BD ( 1) C 2 - H 33 /273. BD*( 1) C 1 - C 6 3.19 1.05 0.052 6. BD ( 1) C 2 - H 33 /275. BD*( 1) C 2 - C 3 0.68 1.06 0.024 6. BD ( 1) C 2 - H 33 /277. BD*( 1) C 3 - C 4 3.77 1.05 0.056 7. BD ( 1) C 3 - C 4 / 76. RY*( 1) C 2 0.68 1.96 0.033 7. BD ( 1) C 3 - C 4 / 77. RY*( 2) C 2 1.38 1.41 0.040 7. BD ( 1) C 3 - C 4 /107. RY*( 2) C 5 0.75 1.70 0.032 7. BD ( 1) C 3 - C 4 /128. RY*( 1) C 9 0.62 1.98 0.031 7. BD ( 1) C 3 - C 4 /129. RY*( 2) C 9 0.76 1.98 0.035 7. BD ( 1) C 3 - C 4 /275. BD*( 1) C 2 - C 3 2.08 1.24 0.045 7. BD ( 1) C 3 - C 4 /276. BD*( 1) C 2 - H 33 1.60 1.18 0.039 7. BD ( 1) C 3 - C 4 /279. BD*( 1) C 3 - H 32 1.60 1.38 0.043 7. BD ( 1) C 3 - C 4 /280. BD*( 1) C 4 - C 5 3.43 1.23 0.058 7. BD ( 1) C 3 - C 4 /281. BD*( 1) C 4 - C 9 1.60 1.08 0.037 7. BD ( 1) C 3 - C 4 /284. BD*( 1) C 5 - H 8 1.72 1.38 0.044 7. BD ( 1) C 3 - C 4 /287. BD*( 1) C 9 - C 21 1.62 1.08 0.037 8. BD ( 2) C 3 - C 4 / 65. LP*( 1) C 9 56.17 0.11 0.077 8. BD ( 2) C 3 - C 4 / 79. RY*( 4) C 2 0.80 1.00 0.028 8. BD ( 2) C 3 - C 4 /109. RY*( 4) C 5 1.11 1.65 0.043 8. BD ( 2) C 3 - C 4 /272. BD*( 2) C 1 - C 2 14.44 0.28 0.059 8. BD ( 2) C 3 - C 4 /283. BD*( 2) C 5 - C 6 17.58 0.28 0.065 9. BD ( 1) C 3 - H 32 / 76. RY*( 1) C 2 1.99 1.78 0.054 9. BD ( 1) C 3 - H 32 / 96. RY*( 1) C 4 2.23 1.85 0.059 9. BD ( 1) C 3 - H 32 /188. RY*( 1) C 15 1.02 1.81 0.039 9. BD ( 1) C 3 - H 32 /198. RY*( 1) H 16 6.61 1.27 0.084 9. BD ( 1) C 3 - H 32 /271. BD*( 1) C 1 - C 2 3.22 1.05 0.053 9. BD ( 1) C 3 - H 32 /279. BD*( 1) C 3 - H 32 2.98 1.20 0.054 9. BD ( 1) C 3 - H 32 /280. BD*( 1) C 4 - C 5 3.68 1.04 0.056 9. BD ( 1) C 3 - H 32 /298. BD*( 1) C 14 - C 15 1.20 1.05 0.032 9. BD ( 1) C 3 - H 32 /301. BD*( 1) C 15 - H 16 62.63 1.20 0.246 10. BD ( 1) C 4 - C 5 / 87. RY*( 2) C 3 0.75 1.70 0.032 10. BD ( 1) C 4 - C 5 /116. RY*( 1) C 6 0.68 1.96 0.033 10. BD ( 1) C 4 - C 5 /117. RY*( 2) C 6 1.38 1.41 0.040 10. BD ( 1) C 4 - C 5 /128. RY*( 1) C 9 1.32 1.98 0.046 10. BD ( 1) C 4 - C 5 /277. BD*( 1) C 3 - C 4 3.43 1.23 0.058 10. BD ( 1) C 4 - C 5 /279. BD*( 1) C 3 - H 32 1.72 1.38 0.044 10. BD ( 1) C 4 - C 5 /281. BD*( 1) C 4 - C 9 1.60 1.08 0.037 10. BD ( 1) C 4 - C 5 /282. BD*( 1) C 5 - C 6 2.08 1.24 0.045 10. BD ( 1) C 4 - C 5 /284. BD*( 1) C 5 - H 8 1.60 1.38 0.043 10. BD ( 1) C 4 - C 5 /285. BD*( 1) C 6 - H 7 1.60 1.18 0.039 10. BD ( 1) C 4 - C 5 /286. BD*( 1) C 9 - C 10 1.62 1.08 0.037 11. BD ( 1) C 4 - C 9 / 86. RY*( 1) C 3 1.08 1.95 0.041 11. BD ( 1) C 4 - C 9 /106. RY*( 1) C 5 1.08 1.95 0.041 11. BD ( 1) C 4 - C 9 /139. RY*( 2) C 10 1.27 1.89 0.044 11. BD ( 1) C 4 - C 9 /204. RY*( 2) C 21 1.27 1.89 0.044 11. BD ( 1) C 4 - C 9 /275. BD*( 1) C 2 - C 3 1.93 1.20 0.043 11. BD ( 1) C 4 - C 9 /277. BD*( 1) C 3 - C 4 1.42 1.19 0.037 11. BD ( 1) C 4 - C 9 /280. BD*( 1) C 4 - C 5 1.42 1.19 0.037 11. BD ( 1) C 4 - C 9 /282. BD*( 1) C 5 - C 6 1.93 1.20 0.043 11. BD ( 1) C 4 - C 9 /288. BD*( 1) C 10 - C 11 1.67 1.19 0.040 11. BD ( 1) C 4 - C 9 /304. BD*( 1) C 21 - C 26 1.67 1.19 0.040 12. BD ( 1) C 5 - C 6 / 66. RY*( 1) C 1 0.68 1.95 0.033 12. BD ( 1) C 5 - C 6 / 67. RY*( 2) C 1 1.35 1.39 0.039 12. BD ( 1) C 5 - C 6 / 96. RY*( 1) C 4 1.04 2.02 0.041 12. BD ( 1) C 5 - C 6 / 97. RY*( 2) C 4 1.26 1.91 0.044 12. BD ( 1) C 5 - C 6 /273. BD*( 1) C 1 - C 6 1.57 1.21 0.039 12. BD ( 1) C 5 - C 6 /274. BD*( 1) C 1 - H 34 1.90 1.16 0.042 12. BD ( 1) C 5 - C 6 /280. BD*( 1) C 4 - C 5 2.48 1.21 0.049 12. BD ( 1) C 5 - C 6 /281. BD*( 1) C 4 - C 9 3.77 1.06 0.056 12. BD ( 1) C 5 - C 6 /284. BD*( 1) C 5 - H 8 1.53 1.37 0.042 12. BD ( 1) C 5 - C 6 /285. BD*( 1) C 6 - H 7 0.82 1.16 0.028 13. BD ( 2) C 5 - C 6 / 69. RY*( 4) C 1 1.13 1.00 0.033 13. BD ( 2) C 5 - C 6 /272. BD*( 2) C 1 - C 2 19.85 0.27 0.067 13. BD ( 2) C 5 - C 6 /278. BD*( 2) C 3 - C 4 19.11 0.26 0.064 14. BD ( 1) C 5 - H 8 / 96. RY*( 1) C 4 2.23 1.85 0.059 14. BD ( 1) C 5 - H 8 /116. RY*( 1) C 6 1.99 1.78 0.054 14. BD ( 1) C 5 - H 8 /213. RY*( 1) C 22 1.02 1.81 0.039 14. BD ( 1) C 5 - H 8 /219. RY*( 7) C 22 0.52 3.47 0.039 14. BD ( 1) C 5 - H 8 /267. RY*( 1) H 31 6.61 1.27 0.084 14. BD ( 1) C 5 - H 8 /273. BD*( 1) C 1 - C 6 3.22 1.05 0.053 14. BD ( 1) C 5 - H 8 /277. BD*( 1) C 3 - C 4 3.68 1.04 0.056 14. BD ( 1) C 5 - H 8 /284. BD*( 1) C 5 - H 8 2.98 1.20 0.054 14. BD ( 1) C 5 - H 8 /305. BD*( 1) C 22 - C 23 1.20 1.05 0.032 14. BD ( 1) C 5 - H 8 /306. BD*( 1) C 22 - H 31 62.63 1.20 0.246 15. BD ( 1) C 6 - H 7 / 66. RY*( 1) C 1 1.10 1.79 0.040 15. BD ( 1) C 6 - H 7 /106. RY*( 1) C 5 1.07 1.82 0.039 15. BD ( 1) C 6 - H 7 /271. BD*( 1) C 1 - C 2 3.19 1.05 0.052 15. BD ( 1) C 6 - H 7 /273. BD*( 1) C 1 - C 6 0.56 1.05 0.022 15. BD ( 1) C 6 - H 7 /280. BD*( 1) C 4 - C 5 3.77 1.05 0.056 15. BD ( 1) C 6 - H 7 /282. BD*( 1) C 5 - C 6 0.68 1.06 0.024 16. BD ( 1) C 9 - C 10 / 97. RY*( 2) C 4 1.27 1.89 0.044 16. BD ( 1) C 9 - C 10 /148. RY*( 1) C 11 1.08 1.95 0.041 16. BD ( 1) C 9 - C 10 /188. RY*( 1) C 15 1.08 1.95 0.041 16. BD ( 1) C 9 - C 10 /204. RY*( 2) C 21 1.27 1.89 0.044 16. BD ( 1) C 9 - C 10 /280. BD*( 1) C 4 - C 5 1.67 1.19 0.040 16. BD ( 1) C 9 - C 10 /288. BD*( 1) C 10 - C 11 1.42 1.19 0.037 16. BD ( 1) C 9 - C 10 /290. BD*( 1) C 10 - C 15 1.42 1.19 0.037 16. BD ( 1) C 9 - C 10 /291. BD*( 1) C 11 - C 12 1.93 1.20 0.043 16. BD ( 1) C 9 - C 10 /298. BD*( 1) C 14 - C 15 1.93 1.20 0.043 16. BD ( 1) C 9 - C 10 /302. BD*( 1) C 21 - C 22 1.67 1.19 0.040 17. BD ( 1) C 9 - C 21 / 97. RY*( 2) C 4 1.27 1.89 0.044 17. BD ( 1) C 9 - C 21 /139. RY*( 2) C 10 1.27 1.89 0.044 17. BD ( 1) C 9 - C 21 /213. RY*( 1) C 22 1.08 1.95 0.041 17. BD ( 1) C 9 - C 21 /253. RY*( 1) C 26 1.08 1.95 0.041 17. BD ( 1) C 9 - C 21 /277. BD*( 1) C 3 - C 4 1.67 1.19 0.040 17. BD ( 1) C 9 - C 21 /290. BD*( 1) C 10 - C 15 1.67 1.19 0.040 17. BD ( 1) C 9 - C 21 /302. BD*( 1) C 21 - C 22 1.42 1.19 0.037 17. BD ( 1) C 9 - C 21 /304. BD*( 1) C 21 - C 26 1.42 1.19 0.037 17. BD ( 1) C 9 - C 21 /305. BD*( 1) C 22 - C 23 1.93 1.20 0.043 17. BD ( 1) C 9 - C 21 /312. BD*( 1) C 25 - C 26 1.93 1.20 0.043 18. BD ( 1) C 10 - C 11 /128. RY*( 1) C 9 1.32 1.98 0.046 18. BD ( 1) C 10 - C 11 /158. RY*( 1) C 12 0.68 1.96 0.033 18. BD ( 1) C 10 - C 11 /159. RY*( 2) C 12 1.38 1.41 0.040 18. BD ( 1) C 10 - C 11 /189. RY*( 2) C 15 0.75 1.70 0.032 18. BD ( 1) C 10 - C 11 /281. BD*( 1) C 4 - C 9 1.62 1.08 0.037 18. BD ( 1) C 10 - C 11 /286. BD*( 1) C 9 - C 10 1.60 1.08 0.037 18. BD ( 1) C 10 - C 11 /290. BD*( 1) C 10 - C 15 3.43 1.23 0.058 18. BD ( 1) C 10 - C 11 /291. BD*( 1) C 11 - C 12 2.08 1.24 0.045 18. BD ( 1) C 10 - C 11 /292. BD*( 1) C 11 - H 20 1.60 1.38 0.043 18. BD ( 1) C 10 - C 11 /295. BD*( 1) C 12 - H 19 1.60 1.18 0.039 18. BD ( 1) C 10 - C 11 /301. BD*( 1) C 15 - H 16 1.72 1.38 0.044 19. BD ( 2) C 10 - C 11 / 65. LP*( 1) C 9 56.17 0.11 0.077 19. BD ( 2) C 10 - C 11 /161. RY*( 4) C 12 0.80 1.00 0.028 19. BD ( 2) C 10 - C 11 /191. RY*( 4) C 15 1.11 1.65 0.043 19. BD ( 2) C 10 - C 11 /294. BD*( 2) C 12 - C 13 14.44 0.28 0.059 19. BD ( 2) C 10 - C 11 /299. BD*( 2) C 14 - C 15 17.58 0.28 0.065 20. BD ( 1) C 10 - C 15 /128. RY*( 1) C 9 0.62 1.98 0.031 20. BD ( 1) C 10 - C 15 /129. RY*( 2) C 9 0.76 1.98 0.035 20. BD ( 1) C 10 - C 15 /149. RY*( 2) C 11 0.75 1.70 0.032 20. BD ( 1) C 10 - C 15 /178. RY*( 1) C 14 0.68 1.96 0.033 20. BD ( 1) C 10 - C 15 /179. RY*( 2) C 14 1.38 1.41 0.040 20. BD ( 1) C 10 - C 15 /286. BD*( 1) C 9 - C 10 1.60 1.08 0.037 20. BD ( 1) C 10 - C 15 /287. BD*( 1) C 9 - C 21 1.62 1.08 0.037 20. BD ( 1) C 10 - C 15 /288. BD*( 1) C 10 - C 11 3.43 1.23 0.058 20. BD ( 1) C 10 - C 15 /292. BD*( 1) C 11 - H 20 1.72 1.38 0.044 20. BD ( 1) C 10 - C 15 /298. BD*( 1) C 14 - C 15 2.08 1.24 0.045 20. BD ( 1) C 10 - C 15 /300. BD*( 1) C 14 - H 17 1.60 1.18 0.039 20. BD ( 1) C 10 - C 15 /301. BD*( 1) C 15 - H 16 1.60 1.38 0.043 21. BD ( 1) C 11 - C 12 /138. RY*( 1) C 10 1.04 2.02 0.041 21. BD ( 1) C 11 - C 12 /139. RY*( 2) C 10 1.26 1.91 0.044 21. BD ( 1) C 11 - C 12 /168. RY*( 1) C 13 0.68 1.95 0.033 21. BD ( 1) C 11 - C 12 /169. RY*( 2) C 13 1.35 1.39 0.039 21. BD ( 1) C 11 - C 12 /286. BD*( 1) C 9 - C 10 3.77 1.06 0.056 21. BD ( 1) C 11 - C 12 /288. BD*( 1) C 10 - C 11 2.48 1.21 0.049 21. BD ( 1) C 11 - C 12 /292. BD*( 1) C 11 - H 20 1.53 1.37 0.042 21. BD ( 1) C 11 - C 12 /293. BD*( 1) C 12 - C 13 1.57 1.21 0.039 21. BD ( 1) C 11 - C 12 /295. BD*( 1) C 12 - H 19 0.82 1.16 0.028 21. BD ( 1) C 11 - C 12 /297. BD*( 1) C 13 - H 18 1.90 1.16 0.042 22. BD ( 1) C 11 - H 20 /138. RY*( 1) C 10 2.23 1.85 0.059 22. BD ( 1) C 11 - H 20 /158. RY*( 1) C 12 1.99 1.78 0.054 22. BD ( 1) C 11 - H 20 /253. RY*( 1) C 26 1.02 1.81 0.039 22. BD ( 1) C 11 - H 20 /259. RY*( 7) C 26 0.52 3.47 0.039 22. BD ( 1) C 11 - H 20 /263. RY*( 1) H 27 6.61 1.27 0.084 22. BD ( 1) C 11 - H 20 /290. BD*( 1) C 10 - C 15 3.68 1.04 0.056 22. BD ( 1) C 11 - H 20 /292. BD*( 1) C 11 - H 20 2.98 1.20 0.054 22. BD ( 1) C 11 - H 20 /293. BD*( 1) C 12 - C 13 3.22 1.05 0.053 22. BD ( 1) C 11 - H 20 /312. BD*( 1) C 25 - C 26 1.20 1.05 0.032 22. BD ( 1) C 11 - H 20 /315. BD*( 1) C 26 - H 27 62.63 1.20 0.246 23. BD ( 1) C 12 - C 13 /148. RY*( 1) C 11 1.23 1.98 0.044 23. BD ( 1) C 12 - C 13 /149. RY*( 2) C 11 0.92 1.68 0.035 23. BD ( 1) C 12 - C 13 /178. RY*( 1) C 14 0.74 1.95 0.034 23. BD ( 1) C 12 - C 13 /179. RY*( 2) C 14 1.27 1.40 0.038 23. BD ( 1) C 12 - C 13 /291. BD*( 1) C 11 - C 12 1.64 1.22 0.040 23. BD ( 1) C 12 - C 13 /292. BD*( 1) C 11 - H 20 1.77 1.37 0.045 23. BD ( 1) C 12 - C 13 /295. BD*( 1) C 12 - H 19 0.88 1.16 0.029 23. BD ( 1) C 12 - C 13 /296. BD*( 1) C 13 - C 14 1.53 1.22 0.039 23. BD ( 1) C 12 - C 13 /297. BD*( 1) C 13 - H 18 0.80 1.17 0.027 23. BD ( 1) C 12 - C 13 /300. BD*( 1) C 14 - H 17 1.99 1.16 0.043 24. BD ( 2) C 12 - C 13 /152. RY*( 5) C 11 1.31 1.53 0.045 24. BD ( 2) C 12 - C 13 /181. RY*( 4) C 14 1.26 1.12 0.038 24. BD ( 2) C 12 - C 13 /289. BD*( 2) C 10 - C 11 24.25 0.25 0.070 24. BD ( 2) C 12 - C 13 /299. BD*( 2) C 14 - C 15 16.49 0.26 0.061 25. BD ( 1) C 12 - H 19 /148. RY*( 1) C 11 1.07 1.82 0.039 25. BD ( 1) C 12 - H 19 /168. RY*( 1) C 13 1.10 1.79 0.040 25. BD ( 1) C 12 - H 19 /288. BD*( 1) C 10 - C 11 3.77 1.05 0.056 25. BD ( 1) C 12 - H 19 /291. BD*( 1) C 11 - C 12 0.68 1.06 0.024 25. BD ( 1) C 12 - H 19 /293. BD*( 1) C 12 - C 13 0.56 1.05 0.022 25. BD ( 1) C 12 - H 19 /296. BD*( 1) C 13 - C 14 3.19 1.05 0.052 26. BD ( 1) C 13 - C 14 /158. RY*( 1) C 12 0.74 1.95 0.034 26. BD ( 1) C 13 - C 14 /159. RY*( 2) C 12 1.27 1.40 0.038 26. BD ( 1) C 13 - C 14 /188. RY*( 1) C 15 1.23 1.98 0.044 26. BD ( 1) C 13 - C 14 /189. RY*( 2) C 15 0.92 1.68 0.035 26. BD ( 1) C 13 - C 14 /293. BD*( 1) C 12 - C 13 1.53 1.22 0.039 26. BD ( 1) C 13 - C 14 /295. BD*( 1) C 12 - H 19 1.99 1.16 0.043 26. BD ( 1) C 13 - C 14 /297. BD*( 1) C 13 - H 18 0.80 1.17 0.027 26. BD ( 1) C 13 - C 14 /298. BD*( 1) C 14 - C 15 1.64 1.22 0.040 26. BD ( 1) C 13 - C 14 /300. BD*( 1) C 14 - H 17 0.88 1.16 0.029 26. BD ( 1) C 13 - C 14 /301. BD*( 1) C 15 - H 16 1.77 1.37 0.045 27. BD ( 1) C 13 - H 18 /158. RY*( 1) C 12 1.09 1.79 0.039 27. BD ( 1) C 13 - H 18 /178. RY*( 1) C 14 1.09 1.79 0.039 27. BD ( 1) C 13 - H 18 /291. BD*( 1) C 11 - C 12 3.37 1.06 0.053 27. BD ( 1) C 13 - H 18 /298. BD*( 1) C 14 - C 15 3.37 1.06 0.053 28. BD ( 1) C 14 - C 15 /138. RY*( 1) C 10 1.04 2.02 0.041 28. BD ( 1) C 14 - C 15 /139. RY*( 2) C 10 1.26 1.91 0.044 28. BD ( 1) C 14 - C 15 /168. RY*( 1) C 13 0.68 1.95 0.033 28. BD ( 1) C 14 - C 15 /169. RY*( 2) C 13 1.35 1.39 0.039 28. BD ( 1) C 14 - C 15 /286. BD*( 1) C 9 - C 10 3.77 1.06 0.056 28. BD ( 1) C 14 - C 15 /290. BD*( 1) C 10 - C 15 2.48 1.21 0.049 28. BD ( 1) C 14 - C 15 /296. BD*( 1) C 13 - C 14 1.57 1.21 0.039 28. BD ( 1) C 14 - C 15 /297. BD*( 1) C 13 - H 18 1.90 1.16 0.042 28. BD ( 1) C 14 - C 15 /300. BD*( 1) C 14 - H 17 0.82 1.16 0.028 28. BD ( 1) C 14 - C 15 /301. BD*( 1) C 15 - H 16 1.53 1.37 0.042 29. BD ( 2) C 14 - C 15 /171. RY*( 4) C 13 1.13 1.00 0.033 29. BD ( 2) C 14 - C 15 /289. BD*( 2) C 10 - C 11 19.11 0.26 0.064 29. BD ( 2) C 14 - C 15 /294. BD*( 2) C 12 - C 13 19.85 0.27 0.067 30. BD ( 1) C 14 - H 17 /168. RY*( 1) C 13 1.10 1.79 0.040 30. BD ( 1) C 14 - H 17 /188. RY*( 1) C 15 1.07 1.82 0.039 30. BD ( 1) C 14 - H 17 /290. BD*( 1) C 10 - C 15 3.77 1.05 0.056 30. BD ( 1) C 14 - H 17 /293. BD*( 1) C 12 - C 13 3.19 1.05 0.052 30. BD ( 1) C 14 - H 17 /296. BD*( 1) C 13 - C 14 0.56 1.05 0.022 30. BD ( 1) C 14 - H 17 /298. BD*( 1) C 14 - C 15 0.68 1.06 0.024 31. BD ( 1) C 15 - H 16 / 86. RY*( 1) C 3 1.02 1.81 0.039 31. BD ( 1) C 15 - H 16 /138. RY*( 1) C 10 2.23 1.85 0.059 31. BD ( 1) C 15 - H 16 /178. RY*( 1) C 14 1.99 1.78 0.054 31. BD ( 1) C 15 - H 16 /268. RY*( 1) H 32 6.61 1.27 0.084 31. BD ( 1) C 15 - H 16 /275. BD*( 1) C 2 - C 3 1.20 1.05 0.032 31. BD ( 1) C 15 - H 16 /279. BD*( 1) C 3 - H 32 62.63 1.20 0.246 31. BD ( 1) C 15 - H 16 /288. BD*( 1) C 10 - C 11 3.68 1.04 0.056 31. BD ( 1) C 15 - H 16 /296. BD*( 1) C 13 - C 14 3.22 1.05 0.053 31. BD ( 1) C 15 - H 16 /301. BD*( 1) C 15 - H 16 2.98 1.20 0.054 32. BD ( 1) C 21 - C 22 /129. RY*( 2) C 9 1.24 1.98 0.045 32. BD ( 1) C 21 - C 22 /223. RY*( 1) C 23 0.68 1.96 0.033 32. BD ( 1) C 21 - C 22 /224. RY*( 2) C 23 1.38 1.41 0.040 32. BD ( 1) C 21 - C 22 /254. RY*( 2) C 26 0.75 1.70 0.032 32. BD ( 1) C 21 - C 22 /286. BD*( 1) C 9 - C 10 1.62 1.08 0.037 32. BD ( 1) C 21 - C 22 /287. BD*( 1) C 9 - C 21 1.60 1.08 0.037 32. BD ( 1) C 21 - C 22 /304. BD*( 1) C 21 - C 26 3.43 1.23 0.058 32. BD ( 1) C 21 - C 22 /305. BD*( 1) C 22 - C 23 2.08 1.24 0.045 32. BD ( 1) C 21 - C 22 /306. BD*( 1) C 22 - H 31 1.60 1.38 0.043 32. BD ( 1) C 21 - C 22 /309. BD*( 1) C 23 - H 30 1.60 1.18 0.039 32. BD ( 1) C 21 - C 22 /315. BD*( 1) C 26 - H 27 1.72 1.38 0.044 33. BD ( 2) C 21 - C 22 / 65. LP*( 1) C 9 56.17 0.11 0.077 33. BD ( 2) C 21 - C 22 /226. RY*( 4) C 23 0.80 1.00 0.028 33. BD ( 2) C 21 - C 22 /256. RY*( 4) C 26 1.11 1.65 0.043 33. BD ( 2) C 21 - C 22 /308. BD*( 2) C 23 - C 24 14.44 0.28 0.059 33. BD ( 2) C 21 - C 22 /313. BD*( 2) C 25 - C 26 17.58 0.28 0.065 34. BD ( 1) C 21 - C 26 /129. RY*( 2) C 9 1.24 1.98 0.045 34. BD ( 1) C 21 - C 26 /214. RY*( 2) C 22 0.75 1.70 0.032 34. BD ( 1) C 21 - C 26 /243. RY*( 1) C 25 0.68 1.96 0.033 34. BD ( 1) C 21 - C 26 /244. RY*( 2) C 25 1.38 1.41 0.040 34. BD ( 1) C 21 - C 26 /281. BD*( 1) C 4 - C 9 1.62 1.08 0.037 34. BD ( 1) C 21 - C 26 /287. BD*( 1) C 9 - C 21 1.60 1.08 0.037 34. BD ( 1) C 21 - C 26 /302. BD*( 1) C 21 - C 22 3.43 1.23 0.058 34. BD ( 1) C 21 - C 26 /306. BD*( 1) C 22 - H 31 1.72 1.38 0.044 34. BD ( 1) C 21 - C 26 /312. BD*( 1) C 25 - C 26 2.08 1.24 0.045 34. BD ( 1) C 21 - C 26 /314. BD*( 1) C 25 - H 28 1.60 1.18 0.039 34. BD ( 1) C 21 - C 26 /315. BD*( 1) C 26 - H 27 1.60 1.38 0.043 35. BD ( 1) C 22 - C 23 /203. RY*( 1) C 21 1.04 2.02 0.041 35. BD ( 1) C 22 - C 23 /204. RY*( 2) C 21 1.26 1.91 0.044 35. BD ( 1) C 22 - C 23 /233. RY*( 1) C 24 0.68 1.95 0.033 35. BD ( 1) C 22 - C 23 /234. RY*( 2) C 24 1.35 1.39 0.039 35. BD ( 1) C 22 - C 23 /287. BD*( 1) C 9 - C 21 3.77 1.06 0.056 35. BD ( 1) C 22 - C 23 /302. BD*( 1) C 21 - C 22 2.48 1.21 0.049 35. BD ( 1) C 22 - C 23 /306. BD*( 1) C 22 - H 31 1.53 1.37 0.042 35. BD ( 1) C 22 - C 23 /307. BD*( 1) C 23 - C 24 1.57 1.21 0.039 35. BD ( 1) C 22 - C 23 /309. BD*( 1) C 23 - H 30 0.82 1.16 0.028 35. BD ( 1) C 22 - C 23 /311. BD*( 1) C 24 - H 29 1.90 1.16 0.042 36. BD ( 1) C 22 - H 31 /106. RY*( 1) C 5 1.02 1.81 0.039 36. BD ( 1) C 22 - H 31 /127. RY*( 1) H 8 6.61 1.27 0.084 36. BD ( 1) C 22 - H 31 /203. RY*( 1) C 21 2.23 1.85 0.059 36. BD ( 1) C 22 - H 31 /223. RY*( 1) C 23 1.99 1.78 0.054 36. BD ( 1) C 22 - H 31 /282. BD*( 1) C 5 - C 6 1.20 1.05 0.032 36. BD ( 1) C 22 - H 31 /284. BD*( 1) C 5 - H 8 62.63 1.20 0.246 36. BD ( 1) C 22 - H 31 /304. BD*( 1) C 21 - C 26 3.68 1.04 0.056 36. BD ( 1) C 22 - H 31 /306. BD*( 1) C 22 - H 31 2.98 1.20 0.054 36. BD ( 1) C 22 - H 31 /307. BD*( 1) C 23 - C 24 3.22 1.05 0.053 37. BD ( 1) C 23 - C 24 /213. RY*( 1) C 22 1.23 1.98 0.044 37. BD ( 1) C 23 - C 24 /214. RY*( 2) C 22 0.92 1.68 0.035 37. BD ( 1) C 23 - C 24 /243. RY*( 1) C 25 0.74 1.95 0.034 37. BD ( 1) C 23 - C 24 /244. RY*( 2) C 25 1.27 1.40 0.038 37. BD ( 1) C 23 - C 24 /305. BD*( 1) C 22 - C 23 1.64 1.22 0.040 37. BD ( 1) C 23 - C 24 /306. BD*( 1) C 22 - H 31 1.77 1.37 0.045 37. BD ( 1) C 23 - C 24 /309. BD*( 1) C 23 - H 30 0.88 1.16 0.029 37. BD ( 1) C 23 - C 24 /310. BD*( 1) C 24 - C 25 1.53 1.22 0.039 37. BD ( 1) C 23 - C 24 /311. BD*( 1) C 24 - H 29 0.80 1.17 0.027 37. BD ( 1) C 23 - C 24 /314. BD*( 1) C 25 - H 28 1.99 1.16 0.043 38. BD ( 2) C 23 - C 24 /217. RY*( 5) C 22 1.31 1.53 0.045 38. BD ( 2) C 23 - C 24 /246. RY*( 4) C 25 1.26 1.12 0.038 38. BD ( 2) C 23 - C 24 /303. BD*( 2) C 21 - C 22 24.25 0.25 0.070 38. BD ( 2) C 23 - C 24 /313. BD*( 2) C 25 - C 26 16.49 0.26 0.061 39. BD ( 1) C 23 - H 30 /213. RY*( 1) C 22 1.07 1.82 0.039 39. BD ( 1) C 23 - H 30 /233. RY*( 1) C 24 1.10 1.79 0.040 39. BD ( 1) C 23 - H 30 /302. BD*( 1) C 21 - C 22 3.77 1.05 0.056 39. BD ( 1) C 23 - H 30 /305. BD*( 1) C 22 - C 23 0.68 1.06 0.024 39. BD ( 1) C 23 - H 30 /307. BD*( 1) C 23 - C 24 0.56 1.05 0.022 39. BD ( 1) C 23 - H 30 /310. BD*( 1) C 24 - C 25 3.19 1.05 0.052 40. BD ( 1) C 24 - C 25 /223. RY*( 1) C 23 0.74 1.95 0.034 40. BD ( 1) C 24 - C 25 /224. RY*( 2) C 23 1.27 1.40 0.038 40. BD ( 1) C 24 - C 25 /253. RY*( 1) C 26 1.23 1.98 0.044 40. BD ( 1) C 24 - C 25 /254. RY*( 2) C 26 0.92 1.68 0.035 40. BD ( 1) C 24 - C 25 /307. BD*( 1) C 23 - C 24 1.53 1.22 0.039 40. BD ( 1) C 24 - C 25 /309. BD*( 1) C 23 - H 30 1.99 1.16 0.043 40. BD ( 1) C 24 - C 25 /311. BD*( 1) C 24 - H 29 0.80 1.17 0.027 40. BD ( 1) C 24 - C 25 /312. BD*( 1) C 25 - C 26 1.64 1.22 0.040 40. BD ( 1) C 24 - C 25 /314. BD*( 1) C 25 - H 28 0.88 1.16 0.029 40. BD ( 1) C 24 - C 25 /315. BD*( 1) C 26 - H 27 1.77 1.37 0.045 41. BD ( 1) C 24 - H 29 /223. RY*( 1) C 23 1.09 1.79 0.039 41. BD ( 1) C 24 - H 29 /243. RY*( 1) C 25 1.09 1.79 0.039 41. BD ( 1) C 24 - H 29 /305. BD*( 1) C 22 - C 23 3.37 1.06 0.053 41. BD ( 1) C 24 - H 29 /312. BD*( 1) C 25 - C 26 3.37 1.06 0.053 42. BD ( 1) C 25 - C 26 /203. RY*( 1) C 21 1.04 2.02 0.041 42. BD ( 1) C 25 - C 26 /204. RY*( 2) C 21 1.26 1.91 0.044 42. BD ( 1) C 25 - C 26 /233. RY*( 1) C 24 0.68 1.95 0.033 42. BD ( 1) C 25 - C 26 /234. RY*( 2) C 24 1.35 1.39 0.039 42. BD ( 1) C 25 - C 26 /287. BD*( 1) C 9 - C 21 3.77 1.06 0.056 42. BD ( 1) C 25 - C 26 /304. BD*( 1) C 21 - C 26 2.48 1.21 0.049 42. BD ( 1) C 25 - C 26 /310. BD*( 1) C 24 - C 25 1.57 1.21 0.039 42. BD ( 1) C 25 - C 26 /311. BD*( 1) C 24 - H 29 1.90 1.16 0.042 42. BD ( 1) C 25 - C 26 /314. BD*( 1) C 25 - H 28 0.82 1.16 0.028 42. BD ( 1) C 25 - C 26 /315. BD*( 1) C 26 - H 27 1.53 1.37 0.042 43. BD ( 2) C 25 - C 26 /236. RY*( 4) C 24 1.13 1.00 0.033 43. BD ( 2) C 25 - C 26 /303. BD*( 2) C 21 - C 22 19.11 0.26 0.064 43. BD ( 2) C 25 - C 26 /308. BD*( 2) C 23 - C 24 19.85 0.27 0.067 44. BD ( 1) C 25 - H 28 /233. RY*( 1) C 24 1.10 1.79 0.040 44. BD ( 1) C 25 - H 28 /253. RY*( 1) C 26 1.07 1.82 0.039 44. BD ( 1) C 25 - H 28 /304. BD*( 1) C 21 - C 26 3.77 1.05 0.056 44. BD ( 1) C 25 - H 28 /307. BD*( 1) C 23 - C 24 3.19 1.05 0.052 44. BD ( 1) C 25 - H 28 /310. BD*( 1) C 24 - C 25 0.56 1.05 0.022 44. BD ( 1) C 25 - H 28 /312. BD*( 1) C 25 - C 26 0.68 1.06 0.024 45. BD ( 1) C 26 - H 27 /148. RY*( 1) C 11 1.02 1.81 0.039 45. BD ( 1) C 26 - H 27 /202. RY*( 1) H 20 6.61 1.27 0.084 45. BD ( 1) C 26 - H 27 /203. RY*( 1) C 21 2.23 1.85 0.059 45. BD ( 1) C 26 - H 27 /243. RY*( 1) C 25 1.99 1.78 0.054 45. BD ( 1) C 26 - H 27 /291. BD*( 1) C 11 - C 12 1.20 1.05 0.032 45. BD ( 1) C 26 - H 27 /292. BD*( 1) C 11 - H 20 62.63 1.20 0.246 45. BD ( 1) C 26 - H 27 /302. BD*( 1) C 21 - C 22 3.68 1.04 0.056 45. BD ( 1) C 26 - H 27 /310. BD*( 1) C 24 - C 25 3.22 1.05 0.053 45. BD ( 1) C 26 - H 27 /315. BD*( 1) C 26 - H 27 2.98 1.20 0.054 46. CR ( 1) C 1 / 77. RY*( 2) C 2 1.44 10.79 0.111 46. CR ( 1) C 1 /117. RY*( 2) C 6 1.44 10.79 0.111 46. CR ( 1) C 1 /270. RY*( 1) H 34 0.51 10.65 0.066 46. CR ( 1) C 1 /275. BD*( 1) C 2 - C 3 0.62 10.61 0.073 46. CR ( 1) C 1 /276. BD*( 1) C 2 - H 33 0.56 10.56 0.069 46. CR ( 1) C 1 /282. BD*( 1) C 5 - C 6 0.62 10.61 0.073 46. CR ( 1) C 1 /285. BD*( 1) C 6 - H 7 0.56 10.56 0.069 47. CR ( 1) C 2 / 67. RY*( 2) C 1 1.53 10.78 0.115 47. CR ( 1) C 2 / 87. RY*( 2) C 3 1.36 11.07 0.110 47. CR ( 1) C 2 /273. BD*( 1) C 1 - C 6 0.61 10.60 0.072 47. CR ( 1) C 2 /274. BD*( 1) C 1 - H 34 0.54 10.55 0.067 47. CR ( 1) C 2 /277. BD*( 1) C 3 - C 4 0.82 10.60 0.084 47. CR ( 1) C 2 /279. BD*( 1) C 3 - H 32 0.59 10.76 0.073 48. CR ( 1) C 3 / 77. RY*( 2) C 2 1.53 10.78 0.115 48. CR ( 1) C 3 / 96. RY*( 1) C 4 0.54 11.40 0.070 48. CR ( 1) C 3 / 97. RY*( 2) C 4 1.45 11.30 0.114 48. CR ( 1) C 3 /268. RY*( 1) H 32 0.75 10.82 0.081 48. CR ( 1) C 3 /271. BD*( 1) C 1 - C 2 0.60 10.60 0.071 48. CR ( 1) C 3 /276. BD*( 1) C 2 - H 33 0.51 10.55 0.066 48. CR ( 1) C 3 /280. BD*( 1) C 4 - C 5 0.87 10.59 0.086 48. CR ( 1) C 3 /281. BD*( 1) C 4 - C 9 0.89 10.44 0.086 49. CR ( 1) C 4 / 87. RY*( 2) C 3 1.18 11.09 0.102 49. CR ( 1) C 4 /107. RY*( 2) C 5 1.18 11.09 0.102 49. CR ( 1) C 4 /129. RY*( 2) C 9 1.03 11.38 0.097 49. CR ( 1) C 4 /275. BD*( 1) C 2 - C 3 0.58 10.63 0.070 49. CR ( 1) C 4 /279. BD*( 1) C 3 - H 32 0.66 10.78 0.077 49. CR ( 1) C 4 /282. BD*( 1) C 5 - C 6 0.58 10.63 0.070 49. CR ( 1) C 4 /284. BD*( 1) C 5 - H 8 0.66 10.78 0.077 50. CR ( 1) C 5 / 96. RY*( 1) C 4 0.54 11.40 0.070 50. CR ( 1) C 5 / 97. RY*( 2) C 4 1.45 11.30 0.114 50. CR ( 1) C 5 /117. RY*( 2) C 6 1.53 10.78 0.115 50. CR ( 1) C 5 /127. RY*( 1) H 8 0.75 10.82 0.081 50. CR ( 1) C 5 /273. BD*( 1) C 1 - C 6 0.60 10.60 0.071 50. CR ( 1) C 5 /277. BD*( 1) C 3 - C 4 0.87 10.59 0.086 50. CR ( 1) C 5 /281. BD*( 1) C 4 - C 9 0.89 10.44 0.086 50. CR ( 1) C 5 /285. BD*( 1) C 6 - H 7 0.51 10.55 0.066 51. CR ( 1) C 6 / 67. RY*( 2) C 1 1.53 10.78 0.115 51. CR ( 1) C 6 /107. RY*( 2) C 5 1.36 11.07 0.110 51. CR ( 1) C 6 /271. BD*( 1) C 1 - C 2 0.61 10.60 0.072 51. CR ( 1) C 6 /274. BD*( 1) C 1 - H 34 0.54 10.55 0.067 51. CR ( 1) C 6 /280. BD*( 1) C 4 - C 5 0.82 10.60 0.084 51. CR ( 1) C 6 /284. BD*( 1) C 5 - H 8 0.59 10.76 0.073 52. CR ( 1) C 9 / 96. RY*( 1) C 4 0.89 11.51 0.090 52. CR ( 1) C 9 / 99. RY*( 4) C 4 0.53 11.26 0.069 52. CR ( 1) C 9 /138. RY*( 1) C 10 0.89 11.51 0.090 52. CR ( 1) C 9 /141. RY*( 4) C 10 0.53 11.26 0.069 52. CR ( 1) C 9 /203. RY*( 1) C 21 0.89 11.51 0.090 52. CR ( 1) C 9 /206. RY*( 4) C 21 0.53 11.26 0.069 53. CR ( 1) C 10 /129. RY*( 2) C 9 1.03 11.38 0.097 53. CR ( 1) C 10 /149. RY*( 2) C 11 1.18 11.09 0.102 53. CR ( 1) C 10 /189. RY*( 2) C 15 1.18 11.09 0.102 53. CR ( 1) C 10 /291. BD*( 1) C 11 - C 12 0.58 10.63 0.070 53. CR ( 1) C 10 /292. BD*( 1) C 11 - H 20 0.66 10.78 0.077 53. CR ( 1) C 10 /298. BD*( 1) C 14 - C 15 0.58 10.63 0.070 53. CR ( 1) C 10 /301. BD*( 1) C 15 - H 16 0.66 10.78 0.077 54. CR ( 1) C 11 /138. RY*( 1) C 10 0.54 11.40 0.070 54. CR ( 1) C 11 /139. RY*( 2) C 10 1.45 11.30 0.114 54. CR ( 1) C 11 /159. RY*( 2) C 12 1.53 10.78 0.115 54. CR ( 1) C 11 /202. RY*( 1) H 20 0.75 10.82 0.081 54. CR ( 1) C 11 /286. BD*( 1) C 9 - C 10 0.89 10.44 0.086 54. CR ( 1) C 11 /290. BD*( 1) C 10 - C 15 0.87 10.59 0.086 54. CR ( 1) C 11 /293. BD*( 1) C 12 - C 13 0.60 10.60 0.071 54. CR ( 1) C 11 /295. BD*( 1) C 12 - H 19 0.51 10.55 0.066 55. CR ( 1) C 12 /149. RY*( 2) C 11 1.36 11.07 0.110 55. CR ( 1) C 12 /169. RY*( 2) C 13 1.53 10.78 0.115 55. CR ( 1) C 12 /288. BD*( 1) C 10 - C 11 0.82 10.60 0.084 55. CR ( 1) C 12 /292. BD*( 1) C 11 - H 20 0.59 10.76 0.073 55. CR ( 1) C 12 /296. BD*( 1) C 13 - C 14 0.61 10.60 0.072 55. CR ( 1) C 12 /297. BD*( 1) C 13 - H 18 0.54 10.55 0.067 56. CR ( 1) C 13 /159. RY*( 2) C 12 1.44 10.79 0.111 56. CR ( 1) C 13 /179. RY*( 2) C 14 1.44 10.79 0.111 56. CR ( 1) C 13 /200. RY*( 1) H 18 0.51 10.65 0.066 56. CR ( 1) C 13 /291. BD*( 1) C 11 - C 12 0.62 10.61 0.073 56. CR ( 1) C 13 /295. BD*( 1) C 12 - H 19 0.56 10.56 0.069 56. CR ( 1) C 13 /298. BD*( 1) C 14 - C 15 0.62 10.61 0.073 56. CR ( 1) C 13 /300. BD*( 1) C 14 - H 17 0.56 10.56 0.069 57. CR ( 1) C 14 /169. RY*( 2) C 13 1.53 10.78 0.115 57. CR ( 1) C 14 /189. RY*( 2) C 15 1.36 11.07 0.110 57. CR ( 1) C 14 /290. BD*( 1) C 10 - C 15 0.82 10.60 0.084 57. CR ( 1) C 14 /293. BD*( 1) C 12 - C 13 0.61 10.60 0.072 57. CR ( 1) C 14 /297. BD*( 1) C 13 - H 18 0.54 10.55 0.067 57. CR ( 1) C 14 /301. BD*( 1) C 15 - H 16 0.59 10.76 0.073 58. CR ( 1) C 15 /138. RY*( 1) C 10 0.54 11.40 0.070 58. CR ( 1) C 15 /139. RY*( 2) C 10 1.45 11.30 0.114 58. CR ( 1) C 15 /179. RY*( 2) C 14 1.53 10.78 0.115 58. CR ( 1) C 15 /198. RY*( 1) H 16 0.75 10.82 0.081 58. CR ( 1) C 15 /286. BD*( 1) C 9 - C 10 0.89 10.44 0.086 58. CR ( 1) C 15 /288. BD*( 1) C 10 - C 11 0.87 10.59 0.086 58. CR ( 1) C 15 /296. BD*( 1) C 13 - C 14 0.60 10.60 0.071 58. CR ( 1) C 15 /300. BD*( 1) C 14 - H 17 0.51 10.55 0.066 59. CR ( 1) C 21 /128. RY*( 1) C 9 1.38 11.38 0.112 59. CR ( 1) C 21 /214. RY*( 2) C 22 1.18 11.09 0.102 59. CR ( 1) C 21 /254. RY*( 2) C 26 1.18 11.09 0.102 59. CR ( 1) C 21 /305. BD*( 1) C 22 - C 23 0.58 10.63 0.070 59. CR ( 1) C 21 /306. BD*( 1) C 22 - H 31 0.66 10.78 0.077 59. CR ( 1) C 21 /312. BD*( 1) C 25 - C 26 0.58 10.63 0.070 59. CR ( 1) C 21 /315. BD*( 1) C 26 - H 27 0.66 10.78 0.077 60. CR ( 1) C 22 /203. RY*( 1) C 21 0.54 11.40 0.070 60. CR ( 1) C 22 /204. RY*( 2) C 21 1.45 11.30 0.114 60. CR ( 1) C 22 /224. RY*( 2) C 23 1.53 10.78 0.115 60. CR ( 1) C 22 /267. RY*( 1) H 31 0.75 10.82 0.081 60. CR ( 1) C 22 /287. BD*( 1) C 9 - C 21 0.89 10.44 0.086 60. CR ( 1) C 22 /304. BD*( 1) C 21 - C 26 0.87 10.59 0.086 60. CR ( 1) C 22 /307. BD*( 1) C 23 - C 24 0.60 10.60 0.071 60. CR ( 1) C 22 /309. BD*( 1) C 23 - H 30 0.51 10.55 0.066 61. CR ( 1) C 23 /214. RY*( 2) C 22 1.36 11.07 0.110 61. CR ( 1) C 23 /234. RY*( 2) C 24 1.53 10.78 0.115 61. CR ( 1) C 23 /302. BD*( 1) C 21 - C 22 0.82 10.60 0.084 61. CR ( 1) C 23 /306. BD*( 1) C 22 - H 31 0.59 10.76 0.073 61. CR ( 1) C 23 /310. BD*( 1) C 24 - C 25 0.61 10.60 0.072 61. CR ( 1) C 23 /311. BD*( 1) C 24 - H 29 0.54 10.55 0.067 62. CR ( 1) C 24 /224. RY*( 2) C 23 1.44 10.79 0.111 62. CR ( 1) C 24 /244. RY*( 2) C 25 1.44 10.79 0.111 62. CR ( 1) C 24 /265. RY*( 1) H 29 0.51 10.65 0.066 62. CR ( 1) C 24 /305. BD*( 1) C 22 - C 23 0.62 10.61 0.073 62. CR ( 1) C 24 /309. BD*( 1) C 23 - H 30 0.56 10.56 0.069 62. CR ( 1) C 24 /312. BD*( 1) C 25 - C 26 0.62 10.61 0.073 62. CR ( 1) C 24 /314. BD*( 1) C 25 - H 28 0.56 10.56 0.069 63. CR ( 1) C 25 /234. RY*( 2) C 24 1.53 10.78 0.115 63. CR ( 1) C 25 /254. RY*( 2) C 26 1.36 11.07 0.110 63. CR ( 1) C 25 /304. BD*( 1) C 21 - C 26 0.82 10.60 0.084 63. CR ( 1) C 25 /307. BD*( 1) C 23 - C 24 0.61 10.60 0.072 63. CR ( 1) C 25 /311. BD*( 1) C 24 - H 29 0.54 10.55 0.067 63. CR ( 1) C 25 /315. BD*( 1) C 26 - H 27 0.59 10.76 0.073 64. CR ( 1) C 26 /203. RY*( 1) C 21 0.54 11.40 0.070 64. CR ( 1) C 26 /204. RY*( 2) C 21 1.45 11.30 0.114 64. CR ( 1) C 26 /244. RY*( 2) C 25 1.53 10.78 0.115 64. CR ( 1) C 26 /263. RY*( 1) H 27 0.75 10.82 0.081 64. CR ( 1) C 26 /287. BD*( 1) C 9 - C 21 0.89 10.44 0.086 64. CR ( 1) C 26 /302. BD*( 1) C 21 - C 22 0.87 10.59 0.086 64. CR ( 1) C 26 /310. BD*( 1) C 24 - C 25 0.60 10.60 0.071 64. CR ( 1) C 26 /314. BD*( 1) C 25 - H 28 0.51 10.55 0.066 65. LP*( 1) C 9 /100. RY*( 5) C 4 0.80 0.96 0.042 65. LP*( 1) C 9 /133. RY*( 6) C 9 0.93 0.80 0.041 65. LP*( 1) C 9 /142. RY*( 5) C 10 0.80 0.96 0.042 65. LP*( 1) C 9 /207. RY*( 5) C 21 0.80 0.96 0.042 65. LP*( 1) C 9 /278. BD*( 2) C 3 - C 4 26.34 0.15 0.076 65. LP*( 1) C 9 /289. BD*( 2) C 10 - C 11 26.34 0.15 0.076 65. LP*( 1) C 9 /303. BD*( 2) C 21 - C 22 26.34 0.15 0.076 272. BD*( 2) C 1 - C 2 / 69. RY*( 4) C 1 1.57 0.73 0.080 272. BD*( 2) C 1 - C 2 / 79. RY*( 4) C 2 1.84 0.72 0.086 278. BD*( 2) C 3 - C 4 / 89. RY*( 4) C 3 1.56 1.34 0.090 278. BD*( 2) C 3 - C 4 /100. RY*( 5) C 4 0.57 0.80 0.042 278. BD*( 2) C 3 - C 4 /272. BD*( 2) C 1 - C 2 164.33 0.02 0.077 278. BD*( 2) C 3 - C 4 /283. BD*( 2) C 5 - C 6 230.53 0.01 0.076 278. BD*( 2) C 3 - C 4 /299. BD*( 2) C 14 - C 15 2.86 0.01 0.008 283. BD*( 2) C 5 - C 6 /110. RY*( 5) C 5 1.26 1.22 0.097 283. BD*( 2) C 5 - C 6 /119. RY*( 4) C 6 0.75 0.86 0.063 289. BD*( 2) C 10 - C 11 /142. RY*( 5) C 10 0.57 0.80 0.042 289. BD*( 2) C 10 - C 11 /151. RY*( 4) C 11 1.56 1.34 0.090 289. BD*( 2) C 10 - C 11 /294. BD*( 2) C 12 - C 13 164.33 0.02 0.077 289. BD*( 2) C 10 - C 11 /299. BD*( 2) C 14 - C 15 230.53 0.01 0.076 289. BD*( 2) C 10 - C 11 /313. BD*( 2) C 25 - C 26 2.86 0.01 0.008 294. BD*( 2) C 12 - C 13 /161. RY*( 4) C 12 1.84 0.72 0.086 294. BD*( 2) C 12 - C 13 /171. RY*( 4) C 13 1.57 0.73 0.080 299. BD*( 2) C 14 - C 15 /181. RY*( 4) C 14 0.75 0.86 0.063 299. BD*( 2) C 14 - C 15 /192. RY*( 5) C 15 1.26 1.22 0.097 303. BD*( 2) C 21 - C 22 /207. RY*( 5) C 21 0.57 0.80 0.042 303. BD*( 2) C 21 - C 22 /216. RY*( 4) C 22 1.56 1.34 0.090 303. BD*( 2) C 21 - C 22 /283. BD*( 2) C 5 - C 6 2.86 0.01 0.008 303. BD*( 2) C 21 - C 22 /308. BD*( 2) C 23 - C 24 164.33 0.02 0.077 303. BD*( 2) C 21 - C 22 /313. BD*( 2) C 25 - C 26 230.53 0.01 0.076 308. BD*( 2) C 23 - C 24 /226. RY*( 4) C 23 1.84 0.72 0.086 308. BD*( 2) C 23 - C 24 /236. RY*( 4) C 24 1.57 0.73 0.080 313. BD*( 2) C 25 - C 26 /246. RY*( 4) C 25 0.75 0.86 0.063 313. BD*( 2) C 25 - C 26 /257. RY*( 5) C 26 1.26 1.22 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C19H15) 1. BD ( 1) C 1 - C 2 1.98420 -0.80968 285(v),279(v),275(g),273(g) 117(v),86(v),87(v),276(g) 274(g),116(v) 2. BD ( 2) C 1 - C 2 1.56778 -0.37017 278(v),283(v),90(v),119(v) 3. BD ( 1) C 1 - C 6 1.98420 -0.80968 276(v),284(v),282(g),271(g) 77(v),106(v),107(v),285(g) 274(g),76(v) 4. BD ( 1) C 1 - H 34 1.98429 -0.64972 275(v),282(v),76(v),116(v) 5. BD ( 1) C 2 - C 3 1.98012 -0.80739 281(v),277(g),274(v),279(g) 271(g),67(v),97(v),96(v) 276(g),66(v) 6. BD ( 1) C 2 - H 33 1.98365 -0.64864 277(v),273(v),66(v),86(v) 275(g),271(g) 7. BD ( 1) C 3 - C 4 1.97843 -0.82654 280(g),275(g),284(v),279(g) 287(v),276(v),281(g),77(v) 129(v),107(v),76(v),128(v) 8. BD ( 2) C 3 - C 4 1.58234 -0.38601 65(v),283(v),272(v),109(v) 79(v) 9. BD ( 1) C 3 - H 32 1.90050 -0.64191 301(r),198(r),280(v),271(v) 279(g),96(v),76(v),298(r) 188(r) 10. BD ( 1) C 4 - C 5 1.97843 -0.82654 277(g),282(g),279(v),284(g) 286(v),285(v),281(g),117(v) 128(v),87(v),116(v) 11. BD ( 1) C 4 - C 9 1.98136 -0.78557 275(v),282(v),288(v),304(v) 277(g),280(g),139(v),204(v) 86(v),106(v) 12. BD ( 1) C 5 - C 6 1.98012 -0.80739 281(v),280(g),274(v),284(g) 273(g),67(v),97(v),96(v) 285(g),66(v) 13. BD ( 2) C 5 - C 6 1.64695 -0.37701 272(v),278(v),69(v) 14. BD ( 1) C 5 - H 8 1.90050 -0.64191 306(r),267(r),277(v),273(v) 284(g),96(v),116(v),305(r) 213(r),219(r) 15. BD ( 1) C 6 - H 7 1.98365 -0.64864 280(v),271(v),66(v),106(v) 282(g),273(g) 16. BD ( 1) C 9 - C 10 1.98136 -0.78557 291(v),298(v),280(v),302(v) 288(g),290(g),97(v),204(v) 148(v),188(v) 17. BD ( 1) C 9 - C 21 1.98136 -0.78557 305(v),312(v),277(v),290(v) 302(g),304(g),97(v),139(v) 213(v),253(v) 18. BD ( 1) C 10 - C 11 1.97843 -0.82654 290(g),291(g),301(v),292(g) 281(v),295(v),286(g),159(v) 128(v),189(v),158(v) 19. BD ( 2) C 10 - C 11 1.58234 -0.38601 65(v),299(v),294(v),191(v) 161(v) 20. BD ( 1) C 10 - C 15 1.97843 -0.82654 288(g),298(g),292(v),301(g) 287(v),300(v),286(g),179(v) 129(v),149(v),178(v),128(v) 21. BD ( 1) C 11 - C 12 1.98012 -0.80739 286(v),288(g),297(v),292(g) 293(g),169(v),139(v),138(v) 295(g),168(v) 22. BD ( 1) C 11 - H 20 1.90050 -0.64191 315(r),263(r),290(v),293(v) 292(g),138(v),158(v),312(r) 253(r),259(r) 23. BD ( 1) C 12 - C 13 1.98420 -0.80968 300(v),292(v),291(g),296(g) 179(v),148(v),149(v),295(g) 297(g),178(v) 24. BD ( 2) C 12 - C 13 1.56778 -0.37017 289(v),299(v),152(v),181(v) 25. BD ( 1) C 12 - H 19 1.98365 -0.64864 288(v),296(v),168(v),148(v) 291(g),293(g) 26. BD ( 1) C 13 - C 14 1.98420 -0.80968 295(v),301(v),298(g),293(g) 159(v),188(v),189(v),300(g) 297(g),158(v) 27. BD ( 1) C 13 - H 18 1.98429 -0.64972 291(v),298(v),158(v),178(v) 28. BD ( 1) C 14 - C 15 1.98012 -0.80739 286(v),290(g),297(v),301(g) 296(g),169(v),139(v),138(v) 300(g),168(v) 29. BD ( 2) C 14 - C 15 1.64695 -0.37701 294(v),289(v),171(v) 30. BD ( 1) C 14 - H 17 1.98365 -0.64864 290(v),293(v),168(v),188(v) 298(g),296(g) 31. BD ( 1) C 15 - H 16 1.90050 -0.64191 279(r),268(r),288(v),296(v) 301(g),138(v),178(v),275(r) 86(r) 32. BD ( 1) C 21 - C 22 1.97843 -0.82654 304(g),305(g),315(v),306(g) 286(v),309(v),287(g),224(v) 129(v),254(v),223(v) 33. BD ( 2) C 21 - C 22 1.58234 -0.38601 65(v),313(v),308(v),256(v) 226(v) 34. BD ( 1) C 21 - C 26 1.97843 -0.82654 302(g),312(g),306(v),315(g) 281(v),314(v),287(g),244(v) 129(v),214(v),243(v) 35. BD ( 1) C 22 - C 23 1.98012 -0.80739 287(v),302(g),311(v),306(g) 307(g),234(v),204(v),203(v) 309(g),233(v) 36. BD ( 1) C 22 - H 31 1.90050 -0.64191 284(r),127(r),304(v),307(v) 306(g),203(v),223(v),282(r) 106(r) 37. BD ( 1) C 23 - C 24 1.98420 -0.80968 314(v),306(v),305(g),310(g) 244(v),213(v),214(v),309(g) 311(g),243(v) 38. BD ( 2) C 23 - C 24 1.56778 -0.37017 303(v),313(v),217(v),246(v) 39. BD ( 1) C 23 - H 30 1.98365 -0.64864 302(v),310(v),233(v),213(v) 305(g),307(g) 40. BD ( 1) C 24 - C 25 1.98420 -0.80968 309(v),315(v),312(g),307(g) 224(v),253(v),254(v),314(g) 311(g),223(v) 41. BD ( 1) C 24 - H 29 1.98429 -0.64972 305(v),312(v),223(v),243(v) 42. BD ( 1) C 25 - C 26 1.98012 -0.80739 287(v),304(g),311(v),315(g) 310(g),234(v),204(v),203(v) 314(g),233(v) 43. BD ( 2) C 25 - C 26 1.64695 -0.37701 308(v),303(v),236(v) 44. BD ( 1) C 25 - H 28 1.98365 -0.64864 304(v),307(v),233(v),253(v) 312(g),310(g) 45. BD ( 1) C 26 - H 27 1.90050 -0.64191 292(r),202(r),302(v),310(v) 315(g),203(v),243(v),291(r) 148(r) 46. CR ( 1) C 1 1.99916 -10.20265 77(v),117(v),275(v),282(v) 276(v),285(v),270(v) 47. CR ( 1) C 2 1.99916 -10.19678 67(v),87(v),277(v),279(v) 273(v),274(v) 48. CR ( 1) C 3 1.99899 -10.19244 77(v),97(v),281(v),280(v) 268(v),271(v),96(v),276(v) 49. CR ( 1) C 4 1.99901 -10.22189 87(v),107(v),129(v),279(v) 284(v),275(v),282(v) 50. CR ( 1) C 5 1.99899 -10.19244 117(v),97(v),281(v),277(v) 127(v),273(v),96(v),285(v) 51. CR ( 1) C 6 1.99916 -10.19678 67(v),107(v),280(v),284(v) 271(v),274(v) 52. CR ( 1) C 9 1.99916 -10.29700 96(v),138(v),203(v),99(v) 141(v),206(v) 53. CR ( 1) C 10 1.99901 -10.22189 149(v),189(v),129(v),292(v) 301(v),291(v),298(v) 54. CR ( 1) C 11 1.99899 -10.19244 159(v),139(v),286(v),290(v) 202(v),293(v),138(v),295(v) 55. CR ( 1) C 12 1.99916 -10.19678 169(v),149(v),288(v),292(v) 296(v),297(v) 56. CR ( 1) C 13 1.99916 -10.20265 159(v),179(v),291(v),298(v) 295(v),300(v),200(v) 57. CR ( 1) C 14 1.99916 -10.19678 169(v),189(v),290(v),301(v) 293(v),297(v) 58. CR ( 1) C 15 1.99899 -10.19244 179(v),139(v),286(v),288(v) 198(v),296(v),138(v),300(v) 59. CR ( 1) C 21 1.99901 -10.22189 128(v),214(v),254(v),306(v) 315(v),305(v),312(v) 60. CR ( 1) C 22 1.99899 -10.19244 224(v),204(v),287(v),304(v) 267(v),307(v),203(v),309(v) 61. CR ( 1) C 23 1.99916 -10.19678 234(v),214(v),302(v),306(v) 310(v),311(v) 62. CR ( 1) C 24 1.99916 -10.20265 224(v),244(v),305(v),312(v) 309(v),314(v),265(v) 63. CR ( 1) C 25 1.99916 -10.19678 234(v),254(v),304(v),315(v) 307(v),311(v) 64. CR ( 1) C 26 1.99899 -10.19244 244(v),204(v),287(v),302(v) 263(v),310(v),203(v),314(v) 65. LP*( 1) C 9 0.70312 -0.27367 278(v),289(v),303(v),133(g) 100(v),142(v),207(v) 66. RY*( 1) C 1 0.00469 1.14189 67. RY*( 2) C 1 0.00254 0.58634 68. RY*( 3) C 1 0.00059 1.78168 69. RY*( 4) C 1 0.00023 0.62696 70. RY*( 5) C 1 0.00018 0.93600 71. RY*( 6) C 1 0.00010 2.19632 72. RY*( 7) C 1 0.00004 3.30423 73. RY*( 8) C 1 0.00002 1.94246 74. RY*( 9) C 1 0.00000 1.51991 75. RY*( 10) C 1 0.00000 2.93135 76. RY*( 1) C 2 0.00512 1.13717 77. RY*( 2) C 2 0.00270 0.58545 78. RY*( 3) C 2 0.00045 1.76163 79. RY*( 4) C 2 0.00031 0.61782 80. RY*( 5) C 2 0.00028 1.07740 81. RY*( 6) C 2 0.00011 2.20163 82. RY*( 7) C 2 0.00004 2.97581 83. RY*( 8) C 2 0.00002 1.98655 84. RY*( 9) C 2 0.00001 3.19000 85. RY*( 10) C 2 0.00000 1.56032 86. RY*( 1) C 3 0.00500 1.16643 87. RY*( 2) C 3 0.00237 0.86882 88. RY*( 3) C 3 0.00096 1.00630 89. RY*( 4) C 3 0.00092 1.22182 90. RY*( 5) C 3 0.00035 1.15554 91. RY*( 6) C 3 0.00010 2.25051 92. RY*( 7) C 3 0.00005 3.63134 93. RY*( 8) C 3 0.00005 2.18046 94. RY*( 9) C 3 0.00001 1.55434 95. RY*( 10) C 3 0.00001 2.59091 96. RY*( 1) C 4 0.00535 1.21035 97. RY*( 2) C 4 0.00491 1.10698 98. RY*( 3) C 4 0.00077 1.76100 99. RY*( 4) C 4 0.00046 0.95856 100. RY*( 5) C 4 0.00030 0.68419 101. RY*( 6) C 4 0.00027 1.59537 102. RY*( 7) C 4 0.00014 2.28881 103. RY*( 8) C 4 0.00010 2.17167 104. RY*( 9) C 4 0.00005 3.76662 105. RY*( 10) C 4 0.00002 2.51687 106. RY*( 1) C 5 0.00500 1.16643 107. RY*( 2) C 5 0.00237 0.86882 108. RY*( 3) C 5 0.00096 1.00630 109. RY*( 4) C 5 0.00076 1.26639 110. RY*( 5) C 5 0.00037 1.11238 111. RY*( 6) C 5 0.00010 2.25051 112. RY*( 7) C 5 0.00005 3.63089 113. RY*( 8) C 5 0.00005 2.18092 114. RY*( 9) C 5 0.00001 1.55399 115. RY*( 10) C 5 0.00001 2.59091 116. RY*( 1) C 6 0.00512 1.13717 117. RY*( 2) C 6 0.00270 0.58545 118. RY*( 3) C 6 0.00046 1.63060 119. RY*( 4) C 6 0.00030 0.74820 120. RY*( 5) C 6 0.00028 1.07740 121. RY*( 6) C 6 0.00011 2.20163 122. RY*( 7) C 6 0.00004 2.97581 123. RY*( 8) C 6 0.00001 3.05107 124. RY*( 9) C 6 0.00002 2.12548 125. RY*( 10) C 6 0.00000 1.56078 126. RY*( 1) H 7 0.00065 0.44074 127. RY*( 1) H 8 0.00338 0.62471 128. RY*( 1) C 9 0.00477 1.15819 129. RY*( 2) C 9 0.00477 1.15819 130. RY*( 3) C 9 0.00061 1.68086 131. RY*( 4) C 9 0.00061 1.68086 132. RY*( 5) C 9 0.00023 0.88460 133. RY*( 6) C 9 0.00018 0.53029 134. RY*( 7) C 9 0.00007 2.15291 135. RY*( 8) C 9 0.00007 2.15291 136. RY*( 9) C 9 0.00003 2.68908 137. RY*( 10) C 9 0.00000 3.51911 138. RY*( 1) C 10 0.00535 1.21035 139. RY*( 2) C 10 0.00491 1.10698 140. RY*( 3) C 10 0.00077 1.76100 141. RY*( 4) C 10 0.00046 0.95856 142. RY*( 5) C 10 0.00030 0.68419 143. RY*( 6) C 10 0.00027 1.59537 144. RY*( 7) C 10 0.00014 2.28881 145. RY*( 8) C 10 0.00010 2.17167 146. RY*( 9) C 10 0.00005 3.76662 147. RY*( 10) C 10 0.00002 2.51687 148. RY*( 1) C 11 0.00500 1.16643 149. RY*( 2) C 11 0.00237 0.86882 150. RY*( 3) C 11 0.00096 1.00630 151. RY*( 4) C 11 0.00092 1.22182 152. RY*( 5) C 11 0.00035 1.15554 153. RY*( 6) C 11 0.00010 2.25051 154. RY*( 7) C 11 0.00005 3.63089 155. RY*( 8) C 11 0.00005 2.18092 156. RY*( 9) C 11 0.00001 1.55434 157. RY*( 10) C 11 0.00001 2.59091 158. RY*( 1) C 12 0.00512 1.13717 159. RY*( 2) C 12 0.00270 0.58545 160. RY*( 3) C 12 0.00045 1.76163 161. RY*( 4) C 12 0.00031 0.61782 162. RY*( 5) C 12 0.00028 1.07740 163. RY*( 6) C 12 0.00011 2.20163 164. RY*( 7) C 12 0.00004 2.97581 165. RY*( 8) C 12 0.00001 3.05103 166. RY*( 9) C 12 0.00002 2.12552 167. RY*( 10) C 12 0.00000 1.56032 168. RY*( 1) C 13 0.00469 1.14189 169. RY*( 2) C 13 0.00254 0.58634 170. RY*( 3) C 13 0.00059 1.78168 171. RY*( 4) C 13 0.00023 0.62696 172. RY*( 5) C 13 0.00018 0.93600 173. RY*( 6) C 13 0.00010 2.19632 174. RY*( 7) C 13 0.00004 3.30423 175. RY*( 8) C 13 0.00002 1.94246 176. RY*( 9) C 13 0.00000 1.51991 177. RY*( 10) C 13 0.00000 2.93135 178. RY*( 1) C 14 0.00512 1.13717 179. RY*( 2) C 14 0.00270 0.58545 180. RY*( 3) C 14 0.00046 1.63060 181. RY*( 4) C 14 0.00030 0.74820 182. RY*( 5) C 14 0.00028 1.07740 183. RY*( 6) C 14 0.00011 2.20163 184. RY*( 7) C 14 0.00004 2.97581 185. RY*( 8) C 14 0.00002 1.98655 186. RY*( 9) C 14 0.00001 3.19000 187. RY*( 10) C 14 0.00000 1.56078 188. RY*( 1) C 15 0.00500 1.16643 189. RY*( 2) C 15 0.00237 0.86882 190. RY*( 3) C 15 0.00096 1.00630 191. RY*( 4) C 15 0.00076 1.26639 192. RY*( 5) C 15 0.00037 1.11238 193. RY*( 6) C 15 0.00010 2.25051 194. RY*( 7) C 15 0.00005 3.63144 195. RY*( 8) C 15 0.00005 2.18036 196. RY*( 9) C 15 0.00001 1.55399 197. RY*( 10) C 15 0.00001 2.59091 198. RY*( 1) H 16 0.00338 0.62471 199. RY*( 1) H 17 0.00065 0.44074 200. RY*( 1) H 18 0.00068 0.44690 201. RY*( 1) H 19 0.00065 0.44074 202. RY*( 1) H 20 0.00338 0.62471 203. RY*( 1) C 21 0.00535 1.21035 204. RY*( 2) C 21 0.00491 1.10698 205. RY*( 3) C 21 0.00077 1.76100 206. RY*( 4) C 21 0.00046 0.95856 207. RY*( 5) C 21 0.00030 0.68419 208. RY*( 6) C 21 0.00027 1.59537 209. RY*( 7) C 21 0.00014 2.28881 210. RY*( 8) C 21 0.00010 2.17167 211. RY*( 9) C 21 0.00005 3.76662 212. RY*( 10) C 21 0.00002 2.51687 213. RY*( 1) C 22 0.00500 1.16643 214. RY*( 2) C 22 0.00237 0.86882 215. RY*( 3) C 22 0.00096 1.00630 216. RY*( 4) C 22 0.00092 1.22182 217. RY*( 5) C 22 0.00035 1.15554 218. RY*( 6) C 22 0.00010 2.25051 219. RY*( 7) C 22 0.00006 2.82700 220. RY*( 8) C 22 0.00004 2.98481 221. RY*( 9) C 22 0.00001 1.55434 222. RY*( 10) C 22 0.00001 2.59091 223. RY*( 1) C 23 0.00512 1.13717 224. RY*( 2) C 23 0.00270 0.58545 225. RY*( 3) C 23 0.00045 1.76163 226. RY*( 4) C 23 0.00031 0.61782 227. RY*( 5) C 23 0.00028 1.07740 228. RY*( 6) C 23 0.00011 2.20163 229. RY*( 7) C 23 0.00004 2.97581 230. RY*( 8) C 23 0.00001 3.05103 231. RY*( 9) C 23 0.00002 2.12552 232. RY*( 10) C 23 0.00000 1.56032 233. RY*( 1) C 24 0.00469 1.14189 234. RY*( 2) C 24 0.00254 0.58634 235. RY*( 3) C 24 0.00059 1.78168 236. RY*( 4) C 24 0.00023 0.62696 237. RY*( 5) C 24 0.00018 0.93600 238. RY*( 6) C 24 0.00010 2.19632 239. RY*( 7) C 24 0.00004 3.30423 240. RY*( 8) C 24 0.00002 1.94246 241. RY*( 9) C 24 0.00000 1.51991 242. RY*( 10) C 24 0.00000 2.93135 243. RY*( 1) C 25 0.00512 1.13717 244. RY*( 2) C 25 0.00270 0.58545 245. RY*( 3) C 25 0.00046 1.63060 246. RY*( 4) C 25 0.00030 0.74820 247. RY*( 5) C 25 0.00028 1.07740 248. RY*( 6) C 25 0.00011 2.20163 249. RY*( 7) C 25 0.00004 2.97581 250. RY*( 8) C 25 0.00001 3.05103 251. RY*( 9) C 25 0.00002 2.12552 252. RY*( 10) C 25 0.00000 1.56078 253. RY*( 1) C 26 0.00500 1.16643 254. RY*( 2) C 26 0.00237 0.86882 255. RY*( 3) C 26 0.00096 1.00630 256. RY*( 4) C 26 0.00076 1.26639 257. RY*( 5) C 26 0.00037 1.11238 258. RY*( 6) C 26 0.00010 2.25051 259. RY*( 7) C 26 0.00006 2.82700 260. RY*( 8) C 26 0.00004 2.98481 261. RY*( 9) C 26 0.00001 1.55399 262. RY*( 10) C 26 0.00001 2.59091 263. RY*( 1) H 27 0.00338 0.62471 264. RY*( 1) H 28 0.00065 0.44074 265. RY*( 1) H 29 0.00068 0.44690 266. RY*( 1) H 30 0.00065 0.44074 267. RY*( 1) H 31 0.00338 0.62471 268. RY*( 1) H 32 0.00338 0.62471 269. RY*( 1) H 33 0.00065 0.44074 270. RY*( 1) H 34 0.00068 0.44690 271. BD*( 1) C 1 - C 2 0.01404 0.40548 272. BD*( 2) C 1 - C 2 0.28645 -0.10399 308(r),294(r),283(v),278(v) 79(g),69(g) 273. BD*( 1) C 1 - C 6 0.01404 0.40548 274. BD*( 1) C 1 - H 34 0.01038 0.35688 275. BD*( 1) C 2 - C 3 0.01421 0.41122 276. BD*( 1) C 2 - H 33 0.01016 0.35366 277. BD*( 1) C 3 - C 4 0.02006 0.40012 278. BD*( 2) C 3 - C 4 0.41411 -0.11977 303(r),289(r),283(v),272(v) 65(v),299(r),89(g),100(g) 279. BD*( 1) C 3 - H 32 0.08616 0.55828 280. BD*( 1) C 4 - C 5 0.02006 0.40012 281. BD*( 1) C 4 - C 9 0.02243 0.25131 282. BD*( 1) C 5 - C 6 0.01421 0.41122 283. BD*( 2) C 5 - C 6 0.26143 -0.10925 299(r),313(r),272(v),278(v) 110(g),303(r),119(g) 284. BD*( 1) C 5 - H 8 0.08616 0.55828 285. BD*( 1) C 6 - H 7 0.01016 0.35366 286. BD*( 1) C 9 - C 10 0.02243 0.25131 287. BD*( 1) C 9 - C 21 0.02243 0.25131 288. BD*( 1) C 10 - C 11 0.02006 0.40012 289. BD*( 2) C 10 - C 11 0.41411 -0.11977 303(r),278(r),299(v),294(v) 65(v),313(r),151(g),142(g) 290. BD*( 1) C 10 - C 15 0.02006 0.40012 291. BD*( 1) C 11 - C 12 0.01421 0.41122 292. BD*( 1) C 11 - H 20 0.08616 0.55828 293. BD*( 1) C 12 - C 13 0.01404 0.40548 294. BD*( 2) C 12 - C 13 0.28645 -0.10399 308(r),272(r),299(v),289(v) 161(g),171(g) 295. BD*( 1) C 12 - H 19 0.01016 0.35366 296. BD*( 1) C 13 - C 14 0.01404 0.40548 297. BD*( 1) C 13 - H 18 0.01038 0.35688 298. BD*( 1) C 14 - C 15 0.01421 0.41122 299. BD*( 2) C 14 - C 15 0.26143 -0.10925 283(r),313(r),294(v),289(v) 192(g),278(r),181(g) 300. BD*( 1) C 14 - H 17 0.01016 0.35366 301. BD*( 1) C 15 - H 16 0.08616 0.55828 302. BD*( 1) C 21 - C 22 0.02006 0.40012 303. BD*( 2) C 21 - C 22 0.41411 -0.11977 289(r),278(r),313(v),308(v) 65(v),283(r),216(g),207(g) 304. BD*( 1) C 21 - C 26 0.02006 0.40012 305. BD*( 1) C 22 - C 23 0.01421 0.41122 306. BD*( 1) C 22 - H 31 0.08616 0.55828 307. BD*( 1) C 23 - C 24 0.01404 0.40548 308. BD*( 2) C 23 - C 24 0.28645 -0.10399 294(r),272(r),313(v),303(v) 226(g),236(g) 309. BD*( 1) C 23 - H 30 0.01016 0.35366 310. BD*( 1) C 24 - C 25 0.01404 0.40548 311. BD*( 1) C 24 - H 29 0.01038 0.35688 312. BD*( 1) C 25 - C 26 0.01421 0.41122 313. BD*( 2) C 25 - C 26 0.26143 -0.10925 299(r),283(r),308(v),303(v) 257(g),289(r),246(g) 314. BD*( 1) C 25 - H 28 0.01016 0.35366 315. BD*( 1) C 26 - H 27 0.08616 0.55828 ------------------------------- Total Lewis 123.23211 ( 96.2751%) Valence non-Lewis 4.55533 ( 3.5589%) Rydberg non-Lewis 0.21256 ( 0.1661%) ------------------------------- Total unit 1 128.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C19H15(1+)\AVANAARTSEN\11-Mar -2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\C19H15(+1)\\1,1\C\C,1,1.4245\C,2,1.4245,1,120.\C,3,1.4245,2,120. ,1,0.00000148,0\C,4,1.4245,3,120.,2,-0.00000085,0\C,1,1.4245,2,120.,3, -0.00000148,0\H,6,1.09,1,120.,2,179.9999988,0\H,5,1.09,4,120.,3,180.,0 \C,4,1.54,3,120.,2,180.,0\C,9,1.54,4,120.,3,-0.00000085,0\C,10,1.4245, 9,120.,4,179.9999988,0\C,11,1.4245,10,120.,9,179.9999991,0\C,12,1.4245 ,11,120.,10,0.00000085,0\C,13,1.4245,12,120.,11,0.,0\C,14,1.4245,13,12 0.,12,0.,0\H,15,1.09,14,120.,13,-180.,0\H,14,1.09,13,120.,12,180.,0\H, 13,1.09,14,120.,15,180.,0\H,12,1.09,13,120.,14,180.,0\H,11,1.09,12,120 .,13,-180.,0\C,9,1.54,10,120.,11,-0.00000121,0\C,21,1.4245,9,120.,10,- 180.,0\C,22,1.4245,21,120.,9,180.,0\C,23,1.4245,22,120.,21,0.00000171, 0\C,24,1.4245,23,120.,22,-0.00000191,0\C,21,1.4245,22,120.,23,-0.00000 085,0\H,26,1.09,21,120.,22,-179.9999988,0\H,25,1.09,26,120.,21,-180.,0 \H,24,1.09,23,120.,22,-179.9999988,0\H,23,1.09,22,120.,21,-180.,0\H,22 ,1.09,23,120.,24,180.,0\H,3,1.09,2,120.,1,180.,0\H,2,1.09,1,120.,6,-18 0.,0\H,1,1.09,2,120.,3,-179.9999988,0\\Version=ES64L-G16RevB.01\State= 1-A1'\HF=-732.4873304\RMSD=8.326e-09\Dipole=0.,0.,0.\Quadrupole=14.412 8714,-28.8257429,14.4128714,0.0000002,0.,-0.0000003\PG=D03H [O(C1),3C2 (.C1C1H1),SGH(C12H12)]\\@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 1 minutes 7.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 8.2 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 15:06:00 2019.