Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273137/Gau-34209.inp" -scrdir="/scratch/webmo-1704971/273137/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 34210. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; --------------------------------- C9H10 trans beta-methylstyrene Cs --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 H 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.49682 B2 1.33523 B3 1.46955 B4 1.40115 B5 1.3901 B6 1.38969 B7 1.39384 B8 1.40314 B9 1.08307 B10 1.0839 B11 1.08338 B12 1.08377 B13 1.0847 B14 1.08839 B15 1.08705 B16 1.09164 B17 1.09525 B18 1.09525 A1 124.6201 A2 127.74285 A3 118.79267 A4 121.39327 A5 120.09342 A6 119.31338 A7 117.70351 A8 119.97112 A9 119.59249 A10 120.40162 A11 120.1464 A12 119.58039 A13 114.55881 A14 115.72316 A15 111.61713 A16 111.12849 A17 111.12849 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 180. D14 0. D15 120.79976 D16 -120.79976 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 1.496822 3 6 0 1.098808 0.000000 2.255408 4 6 0 1.178862 0.000000 3.722777 5 6 0 2.441725 0.000000 4.329736 6 6 0 2.580353 0.000000 5.712903 7 6 0 1.453463 0.000000 6.526143 8 6 0 0.188882 0.000000 5.939952 9 6 0 0.052786 0.000000 4.559885 10 1 0 -0.941187 0.000000 4.129706 11 1 0 -0.696557 0.000000 6.565127 12 1 0 1.555704 0.000000 7.604690 13 1 0 3.570143 0.000000 6.154348 14 1 0 3.326953 0.000000 3.702873 15 1 0 2.062628 0.000000 1.749787 16 1 0 -0.979329 0.000000 1.968629 17 1 0 1.014865 0.000000 -0.402164 18 1 0 -0.523108 -0.877531 -0.394793 19 1 0 -0.523108 0.877531 -0.394793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496822 0.000000 3 C 2.508833 1.335227 0.000000 4 C 3.904969 2.518846 1.469551 0.000000 5 C 4.970778 3.739976 2.471085 1.401151 0.000000 6 C 6.268611 4.943031 3.761548 2.434087 1.390097 7 C 6.686037 5.235133 4.285435 2.816783 2.408499 8 C 5.942954 4.447142 3.795237 2.428153 2.769134 9 C 4.560190 3.063517 2.530765 1.403138 2.400000 10 H 4.235600 2.796053 2.770302 2.158749 3.388821 11 H 6.601976 5.115946 4.668727 3.405312 3.853024 12 H 7.762186 6.302877 5.368759 3.900162 3.392692 13 H 7.114908 5.868429 4.616192 3.410390 2.145352 14 H 4.977940 3.991901 2.657026 2.148183 1.084705 15 H 2.704845 2.078082 1.088395 2.161882 2.607653 16 H 2.198769 1.087054 2.097830 2.781154 4.156734 17 H 1.091644 2.153161 2.658898 4.128200 4.942348 18 H 1.095246 2.149864 3.228659 4.541051 5.646368 19 H 1.095246 2.149864 3.228659 4.541051 5.646368 6 7 8 9 10 6 C 0.000000 7 C 1.389691 0.000000 8 C 2.402226 1.393839 0.000000 9 C 2.778137 2.414139 1.386761 0.000000 10 H 3.861056 3.387810 2.134020 1.083068 0.000000 11 H 3.385916 2.150374 1.083903 2.140681 2.447676 12 H 2.151457 1.083382 2.153963 3.395527 4.279016 13 H 1.083770 2.149084 3.388051 3.861879 4.944822 14 H 2.144209 3.388335 3.853831 3.384470 4.289429 15 H 3.996790 4.815045 4.590034 3.454868 3.832352 16 H 5.166325 5.166179 4.139579 2.789241 2.161414 17 H 6.312274 6.942176 6.395677 5.054456 4.935989 18 H 6.906916 7.250948 6.434748 5.064637 4.627737 19 H 6.906916 7.250948 6.434748 5.064637 4.627737 11 12 13 14 15 11 H 0.000000 12 H 2.480599 0.000000 13 H 4.286428 2.482228 0.000000 14 H 4.937726 4.285032 2.463508 0.000000 15 H 5.549830 5.876808 4.655401 2.326599 0.000000 16 H 4.605188 6.179933 6.182065 4.642377 3.049819 17 H 7.174407 8.025100 7.036853 4.711378 2.393470 18 H 7.017167 8.311634 7.772774 5.690685 3.472077 19 H 7.017167 8.311634 7.772774 5.690685 3.472077 16 17 18 19 16 H 0.000000 17 H 3.097978 0.000000 18 H 2.562023 1.770728 0.000000 19 H 2.562023 1.770728 1.755062 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.694732 -1.051290 -0.000000 2 6 0 2.198304 -1.016927 -0.000000 3 6 0 1.465144 0.099006 0.000000 4 6 0 0.000000 0.212726 0.000000 5 6 0 -0.577807 1.489191 0.000000 6 6 0 -1.957427 1.659536 0.000000 7 6 0 -2.796323 0.551613 0.000000 8 6 0 -2.239318 -0.726093 -0.000000 9 6 0 -0.862739 -0.893835 -0.000000 10 1 0 -0.455493 -1.897422 -0.000000 11 1 0 -2.884656 -1.596946 -0.000000 12 1 0 -3.872239 0.678587 -0.000000 13 1 0 -2.376033 2.659199 0.000000 14 1 0 0.069213 2.359794 0.000000 15 1 0 1.992759 1.050965 0.000000 16 1 0 1.704139 -1.985166 -0.000000 17 1 0 4.120089 -0.045925 0.000000 18 1 0 4.077412 -1.583324 0.877531 19 1 0 4.077412 -1.583324 -0.877531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0619282 0.8632713 0.7408532 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 235 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 217 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 388.2619076130 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 303 RedAO= T EigKep= 1.60D-06 NBF= 217 86 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 217 86 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -349.069674040 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18498 -10.17639 -10.17498 -10.17450 -10.17350 Alpha occ. eigenvalues -- -10.17339 -10.17319 -10.17238 -10.16973 -0.86411 Alpha occ. eigenvalues -- -0.80535 -0.75536 -0.74992 -0.68607 -0.61778 Alpha occ. eigenvalues -- -0.60230 -0.55500 -0.52197 -0.47153 -0.46455 Alpha occ. eigenvalues -- -0.44281 -0.42520 -0.41904 -0.41240 -0.39087 Alpha occ. eigenvalues -- -0.37839 -0.36419 -0.34785 -0.34127 -0.30033 Alpha occ. eigenvalues -- -0.25851 -0.22482 Alpha virt. eigenvalues -- -0.04157 -0.01458 0.00414 0.01213 0.01563 Alpha virt. eigenvalues -- 0.03243 0.03576 0.03611 0.05226 0.05269 Alpha virt. eigenvalues -- 0.06085 0.06292 0.06422 0.07843 0.08599 Alpha virt. eigenvalues -- 0.09106 0.09438 0.09623 0.10946 0.12307 Alpha virt. eigenvalues -- 0.13499 0.14255 0.14364 0.14405 0.15099 Alpha virt. eigenvalues -- 0.15856 0.16070 0.16281 0.16736 0.17674 Alpha virt. eigenvalues -- 0.18657 0.19141 0.19617 0.20321 0.20428 Alpha virt. eigenvalues -- 0.20865 0.21096 0.21761 0.21876 0.22817 Alpha virt. eigenvalues -- 0.23339 0.24118 0.24828 0.25406 0.26361 Alpha virt. eigenvalues -- 0.26905 0.27652 0.28828 0.29511 0.30363 Alpha virt. eigenvalues -- 0.31798 0.32219 0.32738 0.33935 0.37146 Alpha virt. eigenvalues -- 0.38800 0.41299 0.43520 0.43977 0.46814 Alpha virt. eigenvalues -- 0.47010 0.48821 0.50471 0.51411 0.52260 Alpha virt. eigenvalues -- 0.52593 0.52826 0.53325 0.53548 0.53678 Alpha virt. eigenvalues -- 0.54169 0.54919 0.57149 0.57575 0.58437 Alpha virt. eigenvalues -- 0.59821 0.60130 0.60528 0.61737 0.63308 Alpha virt. eigenvalues -- 0.64111 0.64546 0.64547 0.65446 0.66937 Alpha virt. eigenvalues -- 0.68162 0.69521 0.70164 0.70476 0.72139 Alpha virt. eigenvalues -- 0.73005 0.74765 0.75946 0.77107 0.78144 Alpha virt. eigenvalues -- 0.78157 0.78918 0.80190 0.80904 0.81998 Alpha virt. eigenvalues -- 0.82944 0.83425 0.83835 0.83971 0.86044 Alpha virt. eigenvalues -- 0.86839 0.87166 0.89559 0.93253 0.95800 Alpha virt. eigenvalues -- 0.97419 0.99525 1.01583 1.05075 1.08115 Alpha virt. eigenvalues -- 1.08971 1.10302 1.12139 1.14132 1.16870 Alpha virt. eigenvalues -- 1.18658 1.20960 1.21132 1.22557 1.22785 Alpha virt. eigenvalues -- 1.26113 1.27143 1.29251 1.32451 1.32795 Alpha virt. eigenvalues -- 1.33377 1.33924 1.34725 1.37224 1.37383 Alpha virt. eigenvalues -- 1.40065 1.46184 1.47094 1.48230 1.50254 Alpha virt. eigenvalues -- 1.51755 1.54047 1.57223 1.58646 1.60470 Alpha virt. eigenvalues -- 1.62112 1.65670 1.67112 1.69506 1.72349 Alpha virt. eigenvalues -- 1.77180 1.78198 1.78815 1.81643 1.87146 Alpha virt. eigenvalues -- 1.90319 1.90877 1.93509 2.00052 2.05112 Alpha virt. eigenvalues -- 2.09608 2.16782 2.17819 2.21158 2.21815 Alpha virt. eigenvalues -- 2.24608 2.28714 2.33255 2.33495 2.34600 Alpha virt. eigenvalues -- 2.34799 2.38451 2.50455 2.54433 2.58017 Alpha virt. eigenvalues -- 2.63445 2.64499 2.64609 2.66332 2.67134 Alpha virt. eigenvalues -- 2.69253 2.73507 2.74967 2.76036 2.77155 Alpha virt. eigenvalues -- 2.78307 2.80370 2.82404 2.82533 2.84239 Alpha virt. eigenvalues -- 2.84446 2.87272 2.91099 2.91472 2.98108 Alpha virt. eigenvalues -- 2.98453 3.07053 3.09412 3.09586 3.10057 Alpha virt. eigenvalues -- 3.13229 3.14034 3.18099 3.18494 3.21037 Alpha virt. eigenvalues -- 3.22727 3.24924 3.28782 3.29243 3.30257 Alpha virt. eigenvalues -- 3.31687 3.32779 3.33458 3.34202 3.34260 Alpha virt. eigenvalues -- 3.36702 3.39543 3.44086 3.45440 3.46602 Alpha virt. eigenvalues -- 3.48347 3.49791 3.51695 3.54651 3.55037 Alpha virt. eigenvalues -- 3.56126 3.57787 3.60024 3.62112 3.62660 Alpha virt. eigenvalues -- 3.63270 3.65814 3.69943 3.70331 3.73306 Alpha virt. eigenvalues -- 3.74099 3.75828 3.76551 3.77456 3.78395 Alpha virt. eigenvalues -- 3.83155 3.85856 3.87664 3.91155 3.93026 Alpha virt. eigenvalues -- 3.95182 3.97583 3.99172 4.06776 4.12083 Alpha virt. eigenvalues -- 4.16245 4.20606 4.24348 4.31418 4.43551 Alpha virt. eigenvalues -- 4.54759 4.58426 4.66372 4.80381 4.82762 Alpha virt. eigenvalues -- 5.11103 5.30347 23.66791 23.83776 23.98132 Alpha virt. eigenvalues -- 24.01383 24.04078 24.07879 24.13965 24.15172 Alpha virt. eigenvalues -- 24.26737 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18498 -10.17639 -10.17498 -10.17450 -10.17350 1 1 C 1S -0.00001 0.01210 -0.00018 0.00011 -0.00000 2 2S -0.00001 0.00985 -0.00012 0.00008 0.00001 3 2PX 0.00001 -0.00039 -0.00001 0.00002 -0.00001 4 2PY 0.00015 0.00010 -0.00001 -0.00000 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00027 0.00157 -0.00041 0.00014 -0.00009 7 3PX -0.00037 0.00012 0.00014 -0.00028 0.00006 8 3PY -0.00069 -0.00052 0.00003 0.00001 -0.00005 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00050 0.00559 0.00374 0.00009 0.00143 11 4PX -0.00051 -0.00083 -0.00207 -0.00047 -0.00054 12 4PY -0.00059 -0.00038 0.00049 -0.00020 0.00059 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00868 -0.00259 0.03259 0.00063 -0.00711 15 5PX 0.00185 0.00128 -0.00622 -0.00033 0.00185 16 5PY -0.00094 0.00088 0.00031 0.00074 -0.00004 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00003 -0.00006 0.00003 0.00001 0.00001 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00001 0.00004 -0.00005 0.00003 -0.00003 22 6D-2 0.00004 0.00000 0.00001 0.00001 0.00002 23 7D 0 0.00004 0.00122 -0.00006 -0.00027 0.00009 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00042 -0.00072 0.00020 0.00009 0.00001 27 7D-2 0.00048 -0.00009 -0.00026 0.00012 -0.00023 28 2 C 1S 0.00009 0.55942 0.00171 0.00067 0.00248 29 2S 0.00011 0.46030 0.00146 0.00056 0.00215 30 2PX -0.00015 0.00041 -0.00003 -0.00003 -0.00007 31 2PY 0.00004 -0.00039 0.00004 -0.00002 0.00011 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00028 0.02237 -0.00057 0.00051 -0.00143 34 3PX 0.00087 -0.00254 0.00020 0.00012 0.00082 35 3PY -0.00026 0.00249 -0.00064 0.00031 -0.00141 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00222 -0.00417 -0.00547 0.00132 -0.00539 38 4PX 0.00010 -0.00438 -0.00233 0.00075 -0.00010 39 4PY 0.00314 0.00160 -0.00249 0.00280 -0.00249 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.03181 -0.05124 -0.02497 -0.00135 -0.00293 42 5PX 0.00126 0.00517 -0.02403 0.00507 0.00302 43 5PY 0.00575 -0.01022 -0.00221 -0.00006 -0.00185 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00011 -0.00097 0.00002 0.00001 0.00002 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00002 -0.00017 0.00001 0.00003 0.00004 49 6D-2 -0.00000 -0.00030 0.00001 0.00003 0.00008 50 7D 0 -0.00072 -0.00043 0.00006 0.00034 0.00011 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00284 -0.00343 0.00053 -0.00104 0.00024 54 7D-2 0.00199 0.00048 -0.00017 0.00016 0.00012 55 3 C 1S 0.00778 0.06103 -0.00032 -0.00130 -0.00393 56 2S 0.00628 0.05039 -0.00024 -0.00102 -0.00317 57 2PX -0.00043 0.00058 -0.00007 -0.00005 -0.00013 58 2PY 0.00004 -0.00072 -0.00013 0.00019 -0.00012 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00209 0.00344 -0.00037 -0.00065 -0.00175 61 3PX 0.00016 -0.00315 0.00015 0.00041 0.00114 62 3PY -0.00005 0.00347 0.00069 -0.00093 0.00066 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00140 -0.01340 0.00648 0.00469 0.01614 65 4PX -0.00279 -0.00040 0.00020 -0.00701 -0.00150 66 4PY -0.00026 0.00266 -0.00004 0.00167 0.00077 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.06981 0.08684 0.04993 0.10907 0.01398 69 5PX 0.00860 0.00251 -0.00469 -0.03273 0.00323 70 5PY 0.00691 -0.01776 -0.00322 0.00826 -0.00374 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00008 -0.00001 0.00007 0.00011 0.00014 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00023 0.00017 -0.00009 -0.00002 -0.00010 76 6D-2 -0.00013 0.00014 0.00005 -0.00000 0.00013 77 7D 0 0.00037 0.00195 -0.00062 -0.00068 -0.00155 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00459 0.00051 0.00056 -0.00039 -0.00118 81 7D-2 0.00239 0.00727 -0.00236 0.00247 -0.00313 82 4 C 1S 0.56256 -0.00087 -0.00245 -0.00265 -0.01440 83 2S 0.46275 -0.00070 -0.00189 -0.00209 -0.01185 84 2PX 0.00022 0.00021 -0.00022 -0.00017 -0.00042 85 2PY -0.00003 -0.00006 -0.00025 0.00039 -0.00052 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.02442 -0.00016 -0.00077 -0.00049 0.00141 88 3PX -0.00088 -0.00060 0.00118 0.00112 0.00095 89 3PY 0.00022 0.00029 0.00122 -0.00191 0.00178 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S -0.01064 0.00823 -0.00712 -0.00789 -0.00116 92 4PX 0.00109 0.00050 0.00122 -0.00459 -0.01112 93 4PY -0.00078 -0.00097 0.00157 -0.00354 -0.00260 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.12280 -0.03544 -0.03712 -0.09656 0.01656 96 5PX -0.00031 -0.01968 -0.02262 -0.04693 -0.01586 97 5PY 0.00435 -0.06514 -0.00190 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0.04775 232 5PY 0.05627 233 5PZ 0.03925 234 6D 0 0.00167 235 6D+1 0.00168 236 6D-1 0.00078 237 6D+2 0.00538 238 6D-2 0.00550 239 7D 0 0.00401 240 7D+1 0.02310 241 7D-1 0.00824 242 7D+2 0.02122 243 7D-2 0.02287 244 10 H 1S 0.28155 245 2S 0.53226 246 3S 0.08157 247 4PX 0.00569 248 4PY 0.01602 249 4PZ 0.00623 250 11 H 1S 0.28112 251 2S 0.52726 252 3S 0.08216 253 4PX 0.00847 254 4PY 0.01273 255 4PZ 0.00623 256 12 H 1S 0.28087 257 2S 0.52715 258 3S 0.08207 259 4PX 0.01764 260 4PY 0.00364 261 4PZ 0.00636 262 13 H 1S 0.28101 263 2S 0.52743 264 3S 0.08149 265 4PX 0.00556 266 4PY 0.01568 267 4PZ 0.00623 268 14 H 1S 0.28098 269 2S 0.52694 270 3S 0.08338 271 4PX 0.00854 272 4PY 0.01277 273 4PZ 0.00628 274 15 H 1S 0.28090 275 2S 0.52614 276 3S 0.09503 277 4PX 0.00713 278 4PY 0.01381 279 4PZ 0.00602 280 16 H 1S 0.28105 281 2S 0.52934 282 3S 0.08789 283 4PX 0.00707 284 4PY 0.01432 285 4PZ 0.00584 286 17 H 1S 0.27985 287 2S 0.50059 288 3S 0.08146 289 4PX 0.00647 290 4PY 0.01346 291 4PZ 0.00504 292 18 H 1S 0.27766 293 2S 0.49765 294 3S 0.07381 295 4PX 0.00588 296 4PY 0.00723 297 4PZ 0.01129 298 19 H 1S 0.27766 299 2S 0.49765 300 3S 0.07381 301 4PX 0.00588 302 4PY 0.00723 303 4PZ 0.01129 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.424464 0.254504 -0.226531 0.074682 -0.020382 -0.021234 2 C 0.254504 5.403198 0.299728 -0.013569 -0.271011 -0.067718 3 C -0.226531 0.299728 6.217866 -0.909724 0.760150 -0.243075 4 C 0.074682 -0.013569 -0.909724 5.880982 -0.517078 0.377757 5 C -0.020382 -0.271011 0.760150 -0.517078 6.286152 -0.154149 6 C -0.021234 -0.067718 -0.243075 0.377757 -0.154149 5.619877 7 C 0.004579 0.010371 0.027513 -0.306449 0.152119 0.334636 8 C -0.034540 -0.020834 0.157042 0.015458 -0.363845 0.314514 9 C 0.011832 0.265931 -0.348007 0.556265 -0.186689 -0.238894 10 H 0.004939 0.010479 -0.023886 -0.048083 0.014339 -0.006738 11 H 0.000143 0.002318 -0.008571 0.035949 -0.008967 0.023746 12 H -0.000016 -0.000333 0.000817 -0.007031 0.033412 -0.077150 13 H 0.000033 0.000647 0.002249 0.021467 -0.036375 0.401050 14 H 0.000391 0.001995 0.017248 -0.118511 0.460049 -0.054463 15 H -0.013603 -0.050373 0.401209 -0.057116 0.018628 0.014017 16 H -0.051876 0.371166 -0.007915 -0.031892 -0.007628 0.004606 17 H 0.436418 -0.104637 0.010584 0.019247 0.005065 0.000782 18 H 0.383042 -0.007416 -0.011348 -0.005505 -0.000573 0.000047 19 H 0.383042 -0.007416 -0.011348 -0.005505 -0.000573 0.000047 7 8 9 10 11 12 1 C 0.004579 -0.034540 0.011832 0.004939 0.000143 -0.000016 2 C 0.010371 -0.020834 0.265931 0.010479 0.002318 -0.000333 3 C 0.027513 0.157042 -0.348007 -0.023886 -0.008571 0.000817 4 C -0.306449 0.015458 0.556265 -0.048083 0.035949 -0.007031 5 C 0.152119 -0.363845 -0.186689 0.014339 -0.008967 0.033412 6 C 0.334636 0.314514 -0.238894 -0.006738 0.023746 -0.077150 7 C 5.025435 0.275537 0.187502 0.022399 -0.072498 0.436287 8 C 0.275537 6.277801 -0.511988 -0.104342 0.387818 -0.074796 9 C 0.187502 -0.511988 6.202004 0.451170 -0.025366 0.024880 10 H 0.022399 -0.104342 0.451170 0.607879 -0.006713 -0.000440 11 H -0.072498 0.387818 -0.025366 -0.006713 0.595975 -0.005621 12 H 0.436287 -0.074796 0.024880 -0.000440 -0.005621 0.593905 13 H -0.067206 0.018938 -0.005977 0.000116 -0.000434 -0.005767 14 H 0.027257 -0.008265 0.000225 -0.000506 0.000106 -0.000425 15 H 0.000297 -0.004465 -0.011674 -0.000142 0.000029 -0.000002 16 H -0.002257 0.010046 0.011990 0.002820 0.000044 -0.000000 17 H 0.000007 -0.000580 -0.004075 0.000001 0.000000 0.000000 18 H -0.000034 0.000266 0.002539 0.000011 0.000000 -0.000000 19 H -0.000034 0.000266 0.002539 0.000011 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000033 0.000391 -0.013603 -0.051876 0.436418 0.383042 2 C 0.000647 0.001995 -0.050373 0.371166 -0.104637 -0.007416 3 C 0.002249 0.017248 0.401209 -0.007915 0.010584 -0.011348 4 C 0.021467 -0.118511 -0.057116 -0.031892 0.019247 -0.005505 5 C -0.036375 0.460049 0.018628 -0.007628 0.005065 -0.000573 6 C 0.401050 -0.054463 0.014017 0.004606 0.000782 0.000047 7 C -0.067206 0.027257 0.000297 -0.002257 0.000007 -0.000034 8 C 0.018938 -0.008265 -0.004465 0.010046 -0.000580 0.000266 9 C -0.005977 0.000225 -0.011674 0.011990 -0.004075 0.002539 10 H 0.000116 -0.000506 -0.000142 0.002820 0.000001 0.000011 11 H -0.000434 0.000106 0.000029 0.000044 0.000000 0.000000 12 H -0.005767 -0.000425 -0.000002 -0.000000 0.000000 -0.000000 13 H 0.595189 -0.006470 -0.000054 0.000000 -0.000000 0.000000 14 H -0.006470 0.592721 0.007463 0.000088 -0.000011 0.000001 15 H -0.000054 0.007463 0.607329 0.009379 0.008214 -0.000054 16 H 0.000000 0.000088 0.009379 0.614636 0.006448 -0.002075 17 H -0.000000 -0.000011 0.008214 0.006448 0.564209 -0.027407 18 H 0.000000 0.000001 -0.000054 -0.002075 -0.027407 0.582709 19 H 0.000000 0.000001 -0.000054 -0.002075 -0.027407 -0.040677 19 1 C 0.383042 2 C -0.007416 3 C -0.011348 4 C -0.005505 5 C -0.000573 6 C 0.000047 7 C -0.000034 8 C 0.000266 9 C 0.002539 10 H 0.000011 11 H 0.000000 12 H -0.000000 13 H 0.000000 14 H 0.000001 15 H -0.000054 16 H -0.002075 17 H -0.027407 18 H -0.040677 19 H 0.582709 Mulliken charges: 1 1 C -0.609888 2 C -0.077031 3 C -0.104001 4 C 1.038655 5 C -0.162646 6 C -0.227660 7 C -0.055461 8 C -0.334032 9 C -0.384206 10 H 0.076687 11 H 0.082042 12 H 0.082281 13 H 0.082593 14 H 0.081108 15 H 0.070970 16 H 0.074496 17 H 0.113141 18 H 0.126476 19 H 0.126476 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.243795 2 C -0.002535 3 C -0.033031 4 C 1.038655 5 C -0.081538 6 C -0.145067 7 C 0.026819 8 C -0.251990 9 C -0.307519 Electronic spatial extent (au): = 1546.3603 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4493 Y= -0.2561 Z= 0.0000 Tot= 0.5172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8529 YY= -49.3603 ZZ= -59.6949 XY= -0.7122 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7831 YY= 3.2757 ZZ= -7.0589 XY= -0.7122 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6564 YYY= 1.0996 ZZZ= 0.0000 XYY= -0.5301 XXY= -1.7467 XXZ= 0.0000 XZZ= 5.1925 YZZ= -2.0520 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1561.5658 YYYY= -434.0279 ZZZZ= -79.1302 XXXY= 170.4230 XXXZ= 0.0000 YYYX= 175.1646 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -327.3277 XXZZ= -305.3618 YYZZ= -97.1684 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 61.8342 N-N= 3.882619076130D+02 E-N=-1.585562240815D+03 KE= 3.474821835562D+02 Symmetry A' KE= 3.369763766577D+02 Symmetry A" KE= 1.050580689849D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184980 15.952834 2 O -10.176385 15.952753 3 O -10.174981 15.950836 4 O -10.174496 15.950096 5 O -10.173497 15.952504 6 O -10.173390 15.952771 7 O -10.173189 15.955107 8 O -10.172382 15.952717 9 O -10.169728 15.954686 10 O -0.864108 1.490538 11 O -0.805352 1.511971 12 O -0.755357 1.547140 13 O -0.749916 1.604551 14 O -0.686072 1.532480 15 O -0.617778 1.423596 16 O -0.602302 1.521276 17 O -0.554999 1.290994 18 O -0.521970 1.018605 19 O -0.471532 1.325271 20 O -0.464554 1.366176 21 O -0.442807 1.260713 22 O -0.425199 1.246410 23 O -0.419042 0.951866 24 O -0.412397 1.365580 25 O -0.390874 1.271210 26 O -0.378386 0.934978 27 O -0.364191 1.246733 28 O -0.347846 1.502161 29 O -0.341275 1.388480 30 O -0.300330 1.053575 31 O -0.258514 1.115759 32 O -0.224824 1.196725 33 V -0.041571 1.230595 34 V -0.014582 1.227494 35 V 0.004140 0.289973 36 V 0.012129 0.304956 37 V 0.015628 0.294845 38 V 0.032429 0.288213 39 V 0.035760 0.853168 40 V 0.036112 0.270996 41 V 0.052256 0.274949 42 V 0.052685 0.482762 43 V 0.060850 0.264788 44 V 0.062918 0.270566 45 V 0.064224 0.252941 46 V 0.078433 0.283669 47 V 0.085987 0.465157 48 V 0.091063 0.309433 49 V 0.094384 0.320334 50 V 0.096230 0.322067 51 V 0.109458 0.414860 52 V 0.123071 0.349973 53 V 0.134987 0.355574 54 V 0.142546 0.683260 55 V 0.143645 0.354796 56 V 0.144051 0.484545 57 V 0.150995 0.612771 58 V 0.158560 0.559833 59 V 0.160701 0.796898 60 V 0.162815 0.518944 61 V 0.167361 0.333915 62 V 0.176744 0.459899 63 V 0.186567 0.608824 64 V 0.191408 0.646930 65 V 0.196171 0.510249 66 V 0.203215 0.614200 67 V 0.204282 1.011101 68 V 0.208651 0.821036 69 V 0.210961 0.739565 70 V 0.217612 0.555002 71 V 0.218761 0.730745 72 V 0.228168 0.902255 73 V 0.233391 0.661618 74 V 0.241184 0.760714 75 V 0.248276 0.777167 76 V 0.254064 0.704779 77 V 0.263610 0.831092 78 V 0.269050 0.626584 79 V 0.276525 0.859496 80 V 0.288283 0.659334 81 V 0.295112 0.643717 82 V 0.303630 0.780563 83 V 0.317984 1.396842 84 V 0.322193 1.217772 85 V 0.327381 1.362641 86 V 0.339345 1.132968 87 V 0.371460 1.439228 88 V 0.388001 1.154831 89 V 0.412990 0.853666 90 V 0.435198 1.160314 91 V 0.439774 0.924162 92 V 0.468141 1.545119 93 V 0.470104 1.018753 94 V 0.488214 1.616564 95 V 0.504711 1.392707 96 V 0.514112 1.404119 97 V 0.522597 1.230396 98 V 0.525930 1.474103 99 V 0.528261 1.606204 100 V 0.533253 1.435176 101 V 0.535481 1.382506 102 V 0.536780 1.383563 103 V 0.541690 1.311941 104 V 0.549191 1.289251 105 V 0.571492 1.942352 106 V 0.575750 1.671356 107 V 0.584372 1.613026 108 V 0.598213 1.550929 109 V 0.601304 1.445113 110 V 0.605278 1.616377 111 V 0.617370 1.432091 112 V 0.633084 1.500905 113 V 0.641112 1.731957 114 V 0.645460 1.417894 115 V 0.645473 1.851391 116 V 0.654462 1.754435 117 V 0.669374 1.452413 118 V 0.681624 1.746087 119 V 0.695206 1.853452 120 V 0.701642 1.494570 121 V 0.704758 1.633295 122 V 0.721392 2.004305 123 V 0.730048 1.909054 124 V 0.747654 1.408058 125 V 0.759460 1.944488 126 V 0.771072 1.410006 127 V 0.781441 2.318094 128 V 0.781571 1.440726 129 V 0.789183 1.950036 130 V 0.801904 1.848528 131 V 0.809042 1.870441 132 V 0.819981 1.981191 133 V 0.829435 2.025740 134 V 0.834254 1.790265 135 V 0.838351 1.525530 136 V 0.839706 1.845867 137 V 0.860438 1.727642 138 V 0.868394 1.673088 139 V 0.871656 1.574615 140 V 0.895594 2.048017 141 V 0.932528 1.834242 142 V 0.957995 1.601893 143 V 0.974186 1.657977 144 V 0.995252 1.539973 145 V 1.015834 1.743485 146 V 1.050750 1.934067 147 V 1.081151 1.612914 148 V 1.089714 1.703553 149 V 1.103022 1.791750 150 V 1.121388 1.667435 151 V 1.141317 1.731992 152 V 1.168702 2.138525 153 V 1.186583 1.978796 154 V 1.209600 1.841423 155 V 1.211320 1.913271 156 V 1.225565 2.139884 157 V 1.227846 1.837618 158 V 1.261130 1.945720 159 V 1.271427 2.565424 160 V 1.292509 2.272189 161 V 1.324508 2.513922 162 V 1.327947 2.106119 163 V 1.333771 2.630130 164 V 1.339243 2.463791 165 V 1.347247 2.375647 166 V 1.372244 2.287011 167 V 1.373832 2.035548 168 V 1.400648 2.526004 169 V 1.461841 2.102677 170 V 1.470940 2.745048 171 V 1.482296 2.472754 172 V 1.502543 2.561682 173 V 1.517549 2.524028 174 V 1.540470 2.767954 175 V 1.572233 2.652221 176 V 1.586463 2.789666 177 V 1.604698 2.118933 178 V 1.621121 2.657281 179 V 1.656700 2.709431 180 V 1.671124 2.365731 181 V 1.695063 2.389060 182 V 1.723494 2.877459 183 V 1.771804 3.147187 184 V 1.781977 2.573620 185 V 1.788154 2.670495 186 V 1.816427 2.571580 187 V 1.871459 3.081680 188 V 1.903190 2.680065 189 V 1.908766 2.629714 190 V 1.935086 3.141534 191 V 2.000518 2.699362 192 V 2.051124 2.873822 193 V 2.096078 3.133506 194 V 2.167817 3.637161 195 V 2.178190 3.275941 196 V 2.211581 3.784679 197 V 2.218153 3.485592 198 V 2.246081 3.915360 199 V 2.287140 3.876871 200 V 2.332554 3.292153 201 V 2.334952 3.785765 202 V 2.346002 4.200631 203 V 2.347995 4.340759 204 V 2.384515 3.761940 205 V 2.504554 3.624015 206 V 2.544332 3.856803 207 V 2.580168 3.940737 208 V 2.634445 4.699914 209 V 2.644985 5.649611 210 V 2.646086 3.869953 211 V 2.663321 4.061656 212 V 2.671339 3.685358 213 V 2.692530 4.015012 214 V 2.735065 4.184590 215 V 2.749666 4.126319 216 V 2.760361 5.990795 217 V 2.771551 4.079310 218 V 2.783073 4.132746 219 V 2.803699 4.335281 220 V 2.824037 4.554844 221 V 2.825327 6.089210 222 V 2.842389 6.274220 223 V 2.844456 6.276030 224 V 2.872715 4.640382 225 V 2.910990 6.157589 226 V 2.914719 4.694988 227 V 2.981081 6.091803 228 V 2.984529 5.216319 229 V 3.070532 4.911878 230 V 3.094125 5.423053 231 V 3.095858 5.311107 232 V 3.100568 5.507414 233 V 3.132288 5.989622 234 V 3.140336 5.331881 235 V 3.180988 5.449868 236 V 3.184945 5.482595 237 V 3.210371 5.125929 238 V 3.227270 5.671914 239 V 3.249244 5.428785 240 V 3.287821 5.653147 241 V 3.292428 4.968861 242 V 3.302569 4.913944 243 V 3.316869 5.544785 244 V 3.327794 5.788756 245 V 3.334584 5.170921 246 V 3.342021 5.029500 247 V 3.342603 5.681639 248 V 3.367020 5.028443 249 V 3.395431 5.817835 250 V 3.440857 5.578857 251 V 3.454395 6.364089 252 V 3.466021 6.235300 253 V 3.483467 5.219625 254 V 3.497910 6.147345 255 V 3.516953 5.900830 256 V 3.546508 5.236200 257 V 3.550371 6.112315 258 V 3.561258 6.268397 259 V 3.577875 5.312139 260 V 3.600241 5.328336 261 V 3.621124 5.354590 262 V 3.626602 6.322317 263 V 3.632701 5.349220 264 V 3.658137 6.132820 265 V 3.699430 5.366056 266 V 3.703305 6.058425 267 V 3.733056 5.487137 268 V 3.740995 6.633483 269 V 3.758280 6.142184 270 V 3.765514 6.210874 271 V 3.774562 5.530330 272 V 3.783948 5.912713 273 V 3.831549 5.861002 274 V 3.858560 6.017756 275 V 3.876640 6.190938 276 V 3.911551 6.215263 277 V 3.930264 6.137417 278 V 3.951819 5.997558 279 V 3.975834 6.012318 280 V 3.991719 6.141857 281 V 4.067761 6.228378 282 V 4.120830 6.227747 283 V 4.162445 6.144616 284 V 4.206063 6.225948 285 V 4.243477 6.329982 286 V 4.314178 6.578929 287 V 4.435511 6.885964 288 V 4.547587 6.827363 289 V 4.584261 7.026842 290 V 4.663721 7.100344 291 V 4.803812 7.526224 292 V 4.827620 7.665450 293 V 5.111032 8.234590 294 V 5.303467 8.356598 295 V 23.667905 60.279358 296 V 23.837763 60.294286 297 V 23.981323 60.332755 298 V 24.013828 60.361246 299 V 24.040778 60.391154 300 V 24.078794 60.405966 301 V 24.139652 60.459015 302 V 24.151717 60.410445 303 V 24.267372 60.504745 Total kinetic energy from orbitals= 3.474821835562D+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: C9H10 trans beta-methylstyrene Cs Storage needed: 276832 in NPA, 368533 in NBO (********** available) GSVD: LWork= 41889 too small for GESVD, short by 56547 words or 56547 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -10.02776 2 C 1 S Val( 2S) 1.08702 -0.25314 3 C 1 S Ryd( 3S) 0.00130 0.84180 4 C 1 S Ryd( 4S) 0.00006 1.02770 5 C 1 S Ryd( 5S) 0.00000 22.79176 6 C 1 px Val( 2p) 1.08596 -0.09280 7 C 1 px Ryd( 4p) 0.00107 0.52805 8 C 1 px Ryd( 3p) 0.00024 0.40786 9 C 1 px Ryd( 5p) 0.00011 3.03301 10 C 1 py Val( 2p) 1.21259 -0.09595 11 C 1 py Ryd( 4p) 0.00294 0.59590 12 C 1 py Ryd( 3p) 0.00005 0.40218 13 C 1 py Ryd( 5p) 0.00002 3.09611 14 C 1 pz Val( 2p) 1.20209 -0.09892 15 C 1 pz Ryd( 4p) 0.00045 0.50941 16 C 1 pz Ryd( 3p) 0.00003 0.36995 17 C 1 pz Ryd( 5p) 0.00005 2.97712 18 C 1 dxy Ryd( 3d) 0.00047 1.83048 19 C 1 dxy Ryd( 4d) 0.00018 2.80726 20 C 1 dxz Ryd( 3d) 0.00068 1.71552 21 C 1 dxz Ryd( 4d) 0.00001 2.65767 22 C 1 dyz Ryd( 3d) 0.00126 1.81015 23 C 1 dyz Ryd( 4d) 0.00001 2.79224 24 C 1 dx2y2 Ryd( 3d) 0.00133 2.04198 25 C 1 dx2y2 Ryd( 4d) 0.00005 3.03073 26 C 1 dz2 Ryd( 3d) 0.00109 1.92185 27 C 1 dz2 Ryd( 4d) 0.00007 2.96402 28 C 2 S Cor( 1S) 1.99909 -10.03244 29 C 2 S Val( 2S) 0.95811 -0.17858 30 C 2 S Ryd( 4S) 0.00157 1.22327 31 C 2 S Ryd( 3S) 0.00020 1.07068 32 C 2 S Ryd( 5S) 0.00001 21.58679 33 C 2 px Val( 2p) 1.05152 -0.04853 34 C 2 px Ryd( 4p) 0.00317 0.97655 35 C 2 px Ryd( 3p) 0.00052 0.62264 36 C 2 px Ryd( 5p) 0.00014 3.35300 37 C 2 py Val( 2p) 1.14403 -0.04642 38 C 2 py Ryd( 4p) 0.00283 0.77294 39 C 2 py Ryd( 3p) 0.00024 0.35802 40 C 2 py Ryd( 5p) 0.00017 3.67842 41 C 2 pz Val( 2p) 0.97914 -0.10666 42 C 2 pz Ryd( 4p) 0.00171 0.48403 43 C 2 pz Ryd( 3p) 0.00031 0.37285 44 C 2 pz Ryd( 5p) 0.00003 2.77280 45 C 2 dxy Ryd( 3d) 0.00124 2.33974 46 C 2 dxy Ryd( 4d) 0.00033 3.23983 47 C 2 dxz Ryd( 3d) 0.00021 1.83696 48 C 2 dxz Ryd( 4d) 0.00011 2.62593 49 C 2 dyz Ryd( 3d) 0.00041 1.77947 50 C 2 dyz Ryd( 4d) 0.00003 2.54450 51 C 2 dx2y2 Ryd( 3d) 0.00060 2.23885 52 C 2 dx2y2 Ryd( 4d) 0.00032 3.13346 53 C 2 dz2 Ryd( 3d) 0.00095 2.11869 54 C 2 dz2 Ryd( 4d) 0.00018 2.88164 55 C 3 S Cor( 1S) 1.99899 -10.02308 56 C 3 S Val( 2S) 0.94081 -0.15633 57 C 3 S Ryd( 4S) 0.00261 1.03984 58 C 3 S Ryd( 3S) 0.00008 0.65233 59 C 3 S Ryd( 5S) 0.00001 21.99580 60 C 3 px Val( 2p) 1.06525 -0.04053 61 C 3 px Ryd( 4p) 0.00499 0.88511 62 C 3 px Ryd( 3p) 0.00028 0.69169 63 C 3 px Ryd( 5p) 0.00012 3.44776 64 C 3 py Val( 2p) 1.15930 -0.05887 65 C 3 py Ryd( 4p) 0.00532 1.13079 66 C 3 py Ryd( 3p) 0.00038 0.64345 67 C 3 py Ryd( 5p) 0.00016 3.42395 68 C 3 pz Val( 2p) 1.02541 -0.10597 69 C 3 pz Ryd( 4p) 0.00113 0.54905 70 C 3 pz Ryd( 3p) 0.00064 0.33329 71 C 3 pz Ryd( 5p) 0.00003 2.79987 72 C 3 dxy Ryd( 3d) 0.00072 2.31386 73 C 3 dxy Ryd( 4d) 0.00058 3.61709 74 C 3 dxz Ryd( 3d) 0.00038 1.57219 75 C 3 dxz Ryd( 4d) 0.00002 2.90272 76 C 3 dyz Ryd( 3d) 0.00037 1.51125 77 C 3 dyz Ryd( 4d) 0.00006 2.81691 78 C 3 dx2y2 Ryd( 3d) 0.00090 2.03001 79 C 3 dx2y2 Ryd( 4d) 0.00043 3.46360 80 C 3 dz2 Ryd( 3d) 0.00118 1.96857 81 C 3 dz2 Ryd( 4d) 0.00008 3.26285 82 C 4 S Cor( 1S) 1.99900 -10.03565 83 C 4 S Val( 2S) 0.88302 -0.12806 84 C 4 S Ryd( 3S) 0.00058 1.14346 85 C 4 S Ryd( 4S) 0.00008 2.09918 86 C 4 S Ryd( 5S) 0.00001 20.22300 87 C 4 px Val( 2p) 1.07811 -0.05197 88 C 4 px Ryd( 4p) 0.00660 1.31876 89 C 4 px Ryd( 3p) 0.00011 0.60163 90 C 4 px Ryd( 5p) 0.00012 3.60000 91 C 4 py Val( 2p) 1.09537 -0.05926 92 C 4 py Ryd( 4p) 0.00614 1.18442 93 C 4 py Ryd( 3p) 0.00024 0.55716 94 C 4 py Ryd( 5p) 0.00016 3.62280 95 C 4 pz Val( 2p) 0.99731 -0.09977 96 C 4 pz Ryd( 4p) 0.00064 0.58294 97 C 4 pz Ryd( 3p) 0.00028 0.38883 98 C 4 pz Ryd( 5p) 0.00003 2.77958 99 C 4 dxy Ryd( 3d) 0.00074 2.16869 100 C 4 dxy Ryd( 4d) 0.00082 3.82293 101 C 4 dxz Ryd( 3d) 0.00042 1.24941 102 C 4 dxz Ryd( 4d) 0.00015 3.35824 103 C 4 dyz Ryd( 3d) 0.00016 1.26332 104 C 4 dyz Ryd( 4d) 0.00024 3.33168 105 C 4 dx2y2 Ryd( 3d) 0.00085 2.19248 106 C 4 dx2y2 Ryd( 4d) 0.00085 3.68959 107 C 4 dz2 Ryd( 3d) 0.00103 1.82948 108 C 4 dz2 Ryd( 4d) 0.00007 3.53388 109 C 5 S Cor( 1S) 1.99907 -10.02454 110 C 5 S Val( 2S) 0.93896 -0.15562 111 C 5 S Ryd( 4S) 0.00119 1.08121 112 C 5 S Ryd( 3S) 0.00007 1.00033 113 C 5 S Ryd( 5S) 0.00002 21.49678 114 C 5 px Val( 2p) 1.10413 -0.05114 115 C 5 px Ryd( 4p) 0.00472 1.05172 116 C 5 px Ryd( 3p) 0.00033 0.49711 117 C 5 px Ryd( 5p) 0.00014 3.55062 118 C 5 py Val( 2p) 1.12293 -0.04739 119 C 5 py Ryd( 4p) 0.00535 0.96577 120 C 5 py Ryd( 3p) 0.00031 0.52633 121 C 5 py Ryd( 5p) 0.00012 3.49940 122 C 5 pz Val( 2p) 1.00164 -0.10764 123 C 5 pz Ryd( 4p) 0.00109 0.52297 124 C 5 pz Ryd( 3p) 0.00048 0.31246 125 C 5 pz Ryd( 5p) 0.00003 2.80649 126 C 5 dxy Ryd( 3d) 0.00079 2.20791 127 C 5 dxy Ryd( 4d) 0.00083 3.63688 128 C 5 dxz Ryd( 3d) 0.00026 1.42885 129 C 5 dxz Ryd( 4d) 0.00012 2.99666 130 C 5 dyz Ryd( 3d) 0.00031 1.41014 131 C 5 dyz Ryd( 4d) 0.00005 2.98367 132 C 5 dx2y2 Ryd( 3d) 0.00075 2.10469 133 C 5 dx2y2 Ryd( 4d) 0.00032 3.57855 134 C 5 dz2 Ryd( 3d) 0.00131 1.86400 135 C 5 dz2 Ryd( 4d) 0.00008 3.31977 136 C 6 S Cor( 1S) 1.99915 -10.02667 137 C 6 S Val( 2S) 0.94795 -0.16202 138 C 6 S Ryd( 3S) 0.00118 1.32559 139 C 6 S Ryd( 4S) 0.00010 1.34481 140 C 6 S Ryd( 5S) 0.00000 20.73393 141 C 6 px Val( 2p) 1.08018 -0.04787 142 C 6 px Ryd( 4p) 0.00477 0.85914 143 C 6 px Ryd( 3p) 0.00037 0.48620 144 C 6 px Ryd( 5p) 0.00019 3.41050 145 C 6 py Val( 2p) 1.15601 -0.05287 146 C 6 py Ryd( 4p) 0.00678 1.07840 147 C 6 py Ryd( 3p) 0.00026 0.35842 148 C 6 py Ryd( 5p) 0.00008 3.44697 149 C 6 pz Val( 2p) 0.99582 -0.10697 150 C 6 pz Ryd( 4p) 0.00108 0.51254 151 C 6 pz Ryd( 3p) 0.00035 0.32048 152 C 6 pz Ryd( 5p) 0.00002 2.75538 153 C 6 dxy Ryd( 3d) 0.00071 2.21334 154 C 6 dxy Ryd( 4d) 0.00059 3.51187 155 C 6 dxz Ryd( 3d) 0.00022 1.50977 156 C 6 dxz Ryd( 4d) 0.00013 2.96256 157 C 6 dyz Ryd( 3d) 0.00029 1.43396 158 C 6 dyz Ryd( 4d) 0.00007 2.88262 159 C 6 dx2y2 Ryd( 3d) 0.00077 2.23208 160 C 6 dx2y2 Ryd( 4d) 0.00063 3.53175 161 C 6 dz2 Ryd( 3d) 0.00133 1.90085 162 C 6 dz2 Ryd( 4d) 0.00010 3.21518 163 C 7 S Cor( 1S) 1.99914 -10.02651 164 C 7 S Val( 2S) 0.95021 -0.16309 165 C 7 S Ryd( 3S) 0.00119 1.08448 166 C 7 S Ryd( 4S) 0.00009 1.50032 167 C 7 S Ryd( 5S) 0.00001 20.97470 168 C 7 px Val( 2p) 1.16920 -0.05249 169 C 7 px Ryd( 4p) 0.00682 1.09314 170 C 7 px Ryd( 3p) 0.00027 0.41791 171 C 7 px Ryd( 5p) 0.00005 3.42675 172 C 7 py Val( 2p) 1.06392 -0.04796 173 C 7 py Ryd( 4p) 0.00468 0.78143 174 C 7 py Ryd( 3p) 0.00046 0.52843 175 C 7 py Ryd( 5p) 0.00020 3.40826 176 C 7 pz Val( 2p) 1.00452 -0.10721 177 C 7 pz Ryd( 4p) 0.00152 0.50477 178 C 7 pz Ryd( 3p) 0.00033 0.31658 179 C 7 pz Ryd( 5p) 0.00002 2.76130 180 C 7 dxy Ryd( 3d) 0.00078 2.10246 181 C 7 dxy Ryd( 4d) 0.00041 3.47395 182 C 7 dxz Ryd( 3d) 0.00033 1.41007 183 C 7 dxz Ryd( 4d) 0.00005 2.87791 184 C 7 dyz Ryd( 3d) 0.00017 1.51035 185 C 7 dyz Ryd( 4d) 0.00014 2.97753 186 C 7 dx2y2 Ryd( 3d) 0.00074 2.28362 187 C 7 dx2y2 Ryd( 4d) 0.00082 3.54022 188 C 7 dz2 Ryd( 3d) 0.00135 1.87524 189 C 7 dz2 Ryd( 4d) 0.00010 3.20669 190 C 8 S Cor( 1S) 1.99915 -10.02754 191 C 8 S Val( 2S) 0.94828 -0.16281 192 C 8 S Ryd( 3S) 0.00119 1.34511 193 C 8 S Ryd( 4S) 0.00010 1.40491 194 C 8 S Ryd( 5S) 0.00000 20.64137 195 C 8 px Val( 2p) 1.10116 -0.04785 196 C 8 px Ryd( 4p) 0.00520 0.93835 197 C 8 px Ryd( 3p) 0.00035 0.44909 198 C 8 px Ryd( 5p) 0.00015 3.41334 199 C 8 py Val( 2p) 1.13266 -0.05175 200 C 8 py Ryd( 4p) 0.00621 1.00906 201 C 8 py Ryd( 3p) 0.00030 0.40308 202 C 8 py Ryd( 5p) 0.00011 3.44965 203 C 8 pz Val( 2p) 0.99522 -0.10729 204 C 8 pz Ryd( 4p) 0.00106 0.51429 205 C 8 pz Ryd( 3p) 0.00036 0.32160 206 C 8 pz Ryd( 5p) 0.00002 2.75524 207 C 8 dxy Ryd( 3d) 0.00070 2.26311 208 C 8 dxy Ryd( 4d) 0.00082 3.57606 209 C 8 dxz Ryd( 3d) 0.00031 1.44783 210 C 8 dxz Ryd( 4d) 0.00011 2.98448 211 C 8 dyz Ryd( 3d) 0.00026 1.41300 212 C 8 dyz Ryd( 4d) 0.00009 2.94694 213 C 8 dx2y2 Ryd( 3d) 0.00079 2.14014 214 C 8 dx2y2 Ryd( 4d) 0.00043 3.52384 215 C 8 dz2 Ryd( 3d) 0.00132 1.87720 216 C 8 dz2 Ryd( 4d) 0.00009 3.25671 217 C 9 S Cor( 1S) 1.99906 -10.02441 218 C 9 S Val( 2S) 0.93599 -0.15288 219 C 9 S Ryd( 4S) 0.00118 1.13832 220 C 9 S Ryd( 3S) 0.00009 1.00183 221 C 9 S Ryd( 5S) 0.00002 21.39405 222 C 9 px Val( 2p) 1.08359 -0.04912 223 C 9 px Ryd( 4p) 0.00363 1.06499 224 C 9 px Ryd( 3p) 0.00042 0.65907 225 C 9 px Ryd( 5p) 0.00017 3.42433 226 C 9 py Val( 2p) 1.15015 -0.04769 227 C 9 py Ryd( 4p) 0.00576 1.07366 228 C 9 py Ryd( 3p) 0.00037 0.47779 229 C 9 py Ryd( 5p) 0.00009 3.49492 230 C 9 pz Val( 2p) 0.99772 -0.10679 231 C 9 pz Ryd( 4p) 0.00087 0.53680 232 C 9 pz Ryd( 3p) 0.00052 0.32441 233 C 9 pz Ryd( 5p) 0.00002 2.80205 234 C 9 dxy Ryd( 3d) 0.00087 2.10916 235 C 9 dxy Ryd( 4d) 0.00066 3.60505 236 C 9 dxz Ryd( 3d) 0.00024 1.44400 237 C 9 dxz Ryd( 4d) 0.00014 3.03447 238 C 9 dyz Ryd( 3d) 0.00035 1.38221 239 C 9 dyz Ryd( 4d) 0.00005 2.97193 240 C 9 dx2y2 Ryd( 3d) 0.00066 2.23272 241 C 9 dx2y2 Ryd( 4d) 0.00051 3.61497 242 C 9 dz2 Ryd( 3d) 0.00130 1.87249 243 C 9 dz2 Ryd( 4d) 0.00008 3.31919 244 H 10 S Val( 1S) 0.79805 0.04672 245 H 10 S Ryd( 2S) 0.00103 1.28868 246 H 10 S Ryd( 3S) 0.00013 1.83929 247 H 10 px Ryd( 2p) 0.00010 2.65393 248 H 10 py Ryd( 2p) 0.00039 2.88612 249 H 10 pz Ryd( 2p) 0.00020 1.94511 250 H 11 S Val( 1S) 0.79487 0.04868 251 H 11 S Ryd( 2S) 0.00056 1.08840 252 H 11 S Ryd( 3S) 0.00015 1.99940 253 H 11 px Ryd( 2p) 0.00017 2.69103 254 H 11 py Ryd( 2p) 0.00029 2.77552 255 H 11 pz Ryd( 2p) 0.00020 1.91978 256 H 12 S Val( 1S) 0.79436 0.04957 257 H 12 S Ryd( 2S) 0.00049 1.03827 258 H 12 S Ryd( 3S) 0.00015 2.01761 259 H 12 px Ryd( 2p) 0.00041 2.89098 260 H 12 py Ryd( 2p) 0.00005 2.55616 261 H 12 pz Ryd( 2p) 0.00021 1.92065 262 H 13 S Val( 1S) 0.79406 0.04895 263 H 13 S Ryd( 2S) 0.00057 1.07433 264 H 13 S Ryd( 3S) 0.00015 1.98936 265 H 13 px Ryd( 2p) 0.00010 2.61302 266 H 13 py Ryd( 2p) 0.00035 2.84252 267 H 13 pz Ryd( 2p) 0.00020 1.92001 268 H 14 S Val( 1S) 0.79740 0.04684 269 H 14 S Ryd( 2S) 0.00066 1.38082 270 H 14 S Ryd( 3S) 0.00015 1.69595 271 H 14 px Ryd( 2p) 0.00017 2.70375 272 H 14 py Ryd( 2p) 0.00030 2.80643 273 H 14 pz Ryd( 2p) 0.00019 1.93946 274 H 15 S Val( 1S) 0.80809 0.04260 275 H 15 S Ryd( 2S) 0.00219 0.48703 276 H 15 S Ryd( 3S) 0.00011 2.30175 277 H 15 px Ryd( 2p) 0.00015 2.68128 278 H 15 py Ryd( 2p) 0.00023 2.88645 279 H 15 pz Ryd( 2p) 0.00018 1.93110 280 H 16 S Val( 1S) 0.81535 0.03666 281 H 16 S Ryd( 2S) 0.00113 1.10533 282 H 16 S Ryd( 3S) 0.00010 1.97815 283 H 16 px Ryd( 2p) 0.00017 2.56935 284 H 16 py Ryd( 2p) 0.00035 2.78213 285 H 16 pz Ryd( 2p) 0.00019 1.92836 286 H 17 S Val( 1S) 0.79741 0.03036 287 H 17 S Ryd( 2S) 0.00095 0.86185 288 H 17 S Ryd( 3S) 0.00009 1.90026 289 H 17 px Ryd( 2p) 0.00016 2.23865 290 H 17 py Ryd( 2p) 0.00023 2.68174 291 H 17 pz Ryd( 2p) 0.00010 1.92312 292 H 18 S Val( 1S) 0.79089 0.02734 293 H 18 S Ryd( 2S) 0.00089 0.58376 294 H 18 S Ryd( 3S) 0.00009 2.21239 295 H 18 px Ryd( 2p) 0.00014 2.13455 296 H 18 py Ryd( 2p) 0.00013 2.15195 297 H 18 pz Ryd( 2p) 0.00019 2.48345 298 H 19 S Val( 1S) 0.79089 0.02734 299 H 19 S Ryd( 2S) 0.00089 0.58376 300 H 19 S Ryd( 3S) 0.00009 2.21239 301 H 19 px Ryd( 2p) 0.00014 2.13455 302 H 19 py Ryd( 2p) 0.00013 2.15195 303 H 19 pz Ryd( 2p) 0.00019 2.48345 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.59847 1.99934 4.58766 0.01146 6.59847 C 2 -0.14719 1.99909 4.13280 0.01529 6.14719 C 3 -0.21025 1.99899 4.19078 0.02048 6.21025 C 4 -0.07314 1.99900 4.05381 0.02032 6.07314 C 5 -0.18540 1.99907 4.16766 0.01867 6.18540 C 6 -0.19915 1.99915 4.17997 0.02003 6.19915 C 7 -0.20751 1.99914 4.18784 0.02053 6.20751 C 8 -0.19643 1.99915 4.17733 0.01995 6.19643 C 9 -0.18451 1.99906 4.16745 0.01801 6.18451 H 10 0.20010 0.00000 0.79805 0.00185 0.79990 H 11 0.20376 0.00000 0.79487 0.00137 0.79624 H 12 0.20434 0.00000 0.79436 0.00130 0.79566 H 13 0.20456 0.00000 0.79406 0.00138 0.79544 H 14 0.20112 0.00000 0.79740 0.00147 0.79888 H 15 0.18905 0.00000 0.80809 0.00286 0.81095 H 16 0.18271 0.00000 0.81535 0.00194 0.81729 H 17 0.20105 0.00000 0.79741 0.00153 0.79895 H 18 0.20767 0.00000 0.79089 0.00144 0.79233 H 19 0.20767 0.00000 0.79089 0.00144 0.79233 ======================================================================= * Total * -0.00000 17.99201 45.82667 0.18132 64.00000 Natural Population -------------------------------------------------------- Core 17.99201 ( 99.9556% of 18) Valence 45.82667 ( 99.6232% of 46) Natural Minimal Basis 63.81868 ( 99.7167% of 64) Natural Rydberg Basis 0.18132 ( 0.2833% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.50) C 2 [core]2S( 0.96)2p( 3.17)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 4 [core]2S( 0.88)2p( 3.17)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.23)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 9 [core]2S( 0.94)2p( 3.23)4p( 0.01) H 10 1S( 0.80) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.80) H 15 1S( 0.81) H 16 1S( 0.82) H 17 1S( 0.80) H 18 1S( 0.79) H 19 1S( 0.79) 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 60.49951 3.50049 9 20 0 3 3 3 0.47 2(2) 1.90 60.49951 3.50049 9 20 0 3 3 3 0.47 3(1) 1.80 60.49951 3.50049 9 20 0 3 3 3 0.47 4(2) 1.80 60.49951 3.50049 9 20 0 3 3 3 0.47 5(1) 1.70 60.49951 3.50049 9 20 0 3 3 3 0.47 6(2) 1.70 60.49951 3.50049 9 20 0 3 3 3 0.47 7(1) 1.60 62.47746 1.52254 9 23 0 0 0 3 0.44 8(2) 1.60 61.85108 2.14892 9 22 0 1 1 3 0.44 9(3) 1.60 62.47746 1.52254 9 23 0 0 0 3 0.44 10(4) 1.60 62.42479 1.57521 9 23 0 0 0 3 0.47 11(5) 1.60 61.85108 2.14892 9 22 0 1 1 3 0.44 12(6) 1.60 62.47746 1.52254 9 23 0 0 0 3 0.44 13(7) 1.60 62.42479 1.57521 9 23 0 0 0 3 0.47 14(8) 1.60 61.85108 2.14892 9 22 0 1 1 3 0.44 15(9) 1.60 62.47746 1.52254 9 23 0 0 0 3 0.44 16(1) 1.50 62.47746 1.52254 9 23 0 0 0 3 0.44 17(2) 1.50 61.85108 2.14892 9 22 0 1 1 3 0.44 18(3) 1.50 62.47746 1.52254 9 23 0 0 0 3 0.44 19(4) 1.50 62.42479 1.57521 9 23 0 0 0 3 0.47 20(5) 1.50 61.85108 2.14892 9 22 0 1 1 3 0.44 21(6) 1.50 62.47746 1.52254 9 23 0 0 0 3 0.44 22(7) 1.50 62.42479 1.57521 9 23 0 0 0 3 0.47 23(8) 1.50 61.85108 2.14892 9 22 0 1 1 3 0.44 24(9) 1.50 62.47746 1.52254 9 23 0 0 0 3 0.44 25(1) 1.60 62.47746 1.52254 9 23 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 17.99203 ( 99.956% of 18) Valence Lewis 44.48543 ( 96.707% of 46) ================== ============================ Total Lewis 62.47746 ( 97.621% of 64) ----------------------------------------------------- Valence non-Lewis 1.40443 ( 2.194% of 64) Rydberg non-Lewis 0.11811 ( 0.185% of 64) ================== ============================ Total non-Lewis 1.52254 ( 2.379% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98609) BD ( 1) C 1 - C 2 ( 50.19%) 0.7084* C 1 s( 30.59%)p 2.27( 69.32%)d 0.00( 0.10%) -0.0003 -0.5524 -0.0261 -0.0014 0.0000 0.8320 -0.0160 -0.0135 0.0020 -0.0192 -0.0069 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0007 0.0004 0.0000 0.0000 -0.0000 0.0000 -0.0269 0.0011 0.0159 -0.0002 ( 49.81%) 0.7058* C 2 s( 33.32%)p 2.00( 66.61%)d 0.00( 0.08%) 0.0001 -0.5771 0.0127 0.0022 0.0011 -0.8154 0.0132 -0.0137 0.0028 0.0199 -0.0221 -0.0024 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0054 0.0197 -0.0077 2. (1.98881) BD ( 1) C 1 - H 17 ( 60.12%) 0.7754* C 1 s( 23.79%)p 3.20( 76.13%)d 0.00( 0.08%) -0.0000 0.4877 -0.0084 -0.0017 -0.0001 0.3416 -0.0121 0.0040 -0.0007 0.8027 0.0121 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0147 0.0027 -0.0000 -0.0000 0.0000 -0.0000 -0.0190 -0.0026 -0.0148 -0.0008 ( 39.88%) 0.6315* H 17 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0003 -0.0066 -0.0146 0.0000 3. (1.97695) BD ( 1) C 1 - H 18 ( 60.33%) 0.7767* C 1 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) -0.0001 0.4779 -0.0081 0.0002 0.0001 0.3067 -0.0100 0.0020 -0.0009 -0.4207 -0.0074 -0.0019 0.0006 0.7066 0.0061 0.0036 0.0006 -0.0074 -0.0007 0.0123 0.0012 -0.0228 0.0008 -0.0038 -0.0009 0.0142 0.0018 ( 39.67%) 0.6298* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0016 -0.0000 -0.0064 0.0075 -0.0121 4. (1.97695) BD ( 1) C 1 - H 19 ( 60.33%) 0.7767* C 1 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) -0.0001 0.4779 -0.0081 0.0002 0.0001 0.3067 -0.0100 0.0020 -0.0009 -0.4207 -0.0074 -0.0019 0.0006 -0.7066 -0.0061 -0.0036 -0.0006 -0.0074 -0.0007 -0.0123 -0.0012 0.0228 -0.0008 -0.0038 -0.0009 0.0142 0.0018 ( 39.67%) 0.6298* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0016 -0.0000 -0.0064 0.0075 0.0121 5. (1.98281) BD ( 1) C 2 - C 3 ( 49.46%) 0.7033* C 2 s( 39.50%)p 1.53( 60.38%)d 0.00( 0.12%) 0.0001 0.6283 -0.0151 0.0007 0.0009 -0.4287 0.0135 -0.0053 0.0006 0.6477 -0.0129 0.0065 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0013 -0.0215 0.0051 ( 50.54%) 0.7109* C 3 s( 39.39%)p 1.54( 60.54%)d 0.00( 0.08%) 0.0001 0.6270 -0.0274 0.0004 -0.0004 0.4170 -0.0278 -0.0017 -0.0004 -0.6561 0.0120 0.0082 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.0108 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0033 -0.0194 0.0011 6. (1.91390) BD ( 2) C 2 - C 3 ( 48.73%) 0.6980* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9993 0.0248 -0.0149 0.0042 0.0000 -0.0000 -0.0133 -0.0002 0.0192 0.0022 -0.0000 0.0000 0.0000 0.0000 ( 51.27%) 0.7161* 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 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9993 0.0224 0.0237 0.0035 0.0000 -0.0000 0.0092 0.0019 -0.0170 -0.0053 -0.0000 -0.0000 0.0000 -0.0000 7. (1.97245) BD ( 1) C 2 - H 16 ( 59.27%) 0.7699* C 2 s( 27.18%)p 2.68( 72.75%)d 0.00( 0.07%) 0.0003 -0.5207 -0.0253 -0.0013 -0.0001 0.3867 0.0072 0.0050 -0.0017 0.7601 0.0044 -0.0050 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0224 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0085 0.0050 0.0085 0.0035 ( 40.73%) 0.6382* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0030 -0.0005 -0.0111 -0.0178 0.0000 8. (1.97420) BD ( 1) C 3 - C 4 ( 48.85%) 0.6989* C 3 s( 34.17%)p 1.92( 65.75%)d 0.00( 0.08%) 0.0000 0.5846 -0.0035 0.0022 0.0010 -0.8094 -0.0008 0.0114 0.0006 0.0443 -0.0128 0.0009 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0028 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0183 0.0074 -0.0203 0.0030 ( 51.15%) 0.7152* C 4 s( 32.45%)p 2.08( 67.50%)d 0.00( 0.05%) 0.0000 0.5696 0.0004 -0.0011 -0.0005 0.8168 0.0081 0.0055 -0.0022 -0.0879 -0.0073 -0.0017 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0094 0.0138 -0.0142 -0.0015 9. (1.97436) BD ( 1) C 3 - H 15 ( 59.63%) 0.7722* C 3 s( 26.45%)p 2.78( 73.47%)d 0.00( 0.07%) -0.0004 0.5135 0.0289 -0.0027 -0.0004 0.4119 0.0027 -0.0029 -0.0025 0.7516 0.0052 -0.0097 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0145 0.0075 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0042 -0.0180 0.0040 ( 40.37%) 0.6354* H 15 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0040 0.0006 -0.0093 -0.0137 0.0000 10. (1.97302) BD ( 1) C 4 - C 5 ( 51.08%) 0.7147* C 4 s( 33.53%)p 1.98( 66.40%)d 0.00( 0.07%) 0.0000 0.5791 -0.0010 -0.0001 0.0001 -0.3234 -0.0151 -0.0025 -0.0001 0.7477 -0.0105 0.0054 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.0109 0.0000 0.0000 0.0000 0.0000 -0.0082 -0.0100 -0.0179 -0.0012 ( 48.92%) 0.6995* C 5 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0001 0.5982 -0.0008 0.0003 0.0020 0.3453 -0.0271 -0.0044 -0.0014 -0.7217 -0.0019 0.0143 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.0088 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.0056 -0.0252 0.0037 11. (1.63137) BD ( 2) C 4 - C 5 ( 49.80%) 0.7057* C 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0033 -0.0137 0.0032 0.0000 0.0000 -0.0116 -0.0033 0.0087 0.0064 0.0000 0.0000 0.0000 0.0000 ( 50.20%) 0.7085* 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0142 0.0194 0.0033 0.0000 0.0000 -0.0014 -0.0004 -0.0168 -0.0037 0.0000 0.0000 0.0000 0.0000 12. (1.97169) BD ( 1) C 4 - C 9 ( 51.00%) 0.7142* C 4 s( 33.93%)p 1.95( 66.01%)d 0.00( 0.06%) -0.0000 0.5825 -0.0017 0.0009 0.0002 -0.4768 -0.0105 -0.0033 0.0002 -0.6576 0.0139 -0.0050 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0098 0.0138 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0048 -0.0157 -0.0021 ( 49.00%) 0.7000* C 9 s( 35.55%)p 1.81( 64.35%)d 0.00( 0.11%) 0.0001 0.5962 -0.0015 0.0005 0.0020 0.5115 -0.0239 -0.0073 -0.0006 0.6172 0.0104 -0.0127 0.0026 0.0000 0.0000 0.0000 0.0000 0.0158 0.0104 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0009 -0.0249 0.0035 13. (1.97849) BD ( 1) C 5 - C 6 ( 50.17%) 0.7083* C 5 s( 36.06%)p 1.77( 63.83%)d 0.00( 0.11%) 0.0000 0.6002 -0.0188 -0.0003 -0.0000 -0.7885 0.0134 0.0110 -0.0008 0.1203 -0.0424 0.0027 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0171 0.0099 -0.0249 0.0045 ( 49.83%) 0.7059* C 6 s( 35.80%)p 1.79( 64.08%)d 0.00( 0.11%) 0.0001 0.5983 -0.0110 -0.0003 0.0003 0.7958 -0.0236 0.0118 0.0010 -0.0725 -0.0384 -0.0062 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0158 0.0102 -0.0259 0.0051 14. (1.97884) BD ( 1) C 5 - H 14 ( 60.13%) 0.7754* C 5 s( 28.02%)p 2.57( 71.93%)d 0.00( 0.04%) -0.0004 0.5291 0.0161 -0.0003 -0.0019 0.5062 0.0108 -0.0019 -0.0022 0.6804 0.0053 0.0012 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0148 0.0102 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.0044 -0.0090 -0.0033 ( 39.87%) 0.6314* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0008 -0.0124 -0.0165 0.0000 15. (1.97864) BD ( 1) C 6 - C 7 ( 50.09%) 0.7077* C 6 s( 35.82%)p 1.79( 64.07%)d 0.00( 0.11%) 0.0001 0.5984 -0.0127 -0.0001 -0.0002 -0.5060 0.0440 -0.0031 0.0010 -0.6184 -0.0089 -0.0125 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0153 0.0102 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.0006 -0.0256 0.0051 ( 49.91%) 0.7065* C 7 s( 35.74%)p 1.79( 64.15%)d 0.00( 0.11%) 0.0001 0.5977 -0.0120 -0.0005 0.0001 0.4571 0.0204 -0.0113 0.0020 0.6560 -0.0407 -0.0061 0.0002 0.0000 0.0000 0.0000 0.0000 0.0179 0.0095 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0045 -0.0261 0.0053 16. (1.66802) BD ( 2) C 6 - C 7 ( 49.67%) 0.7048* C 6 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0175 -0.0158 0.0020 0.0000 0.0000 0.0003 -0.0033 -0.0153 -0.0057 0.0000 0.0000 0.0000 0.0000 ( 50.33%) 0.7094* C 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0199 0.0161 0.0018 0.0000 0.0000 0.0148 0.0045 0.0039 0.0046 0.0000 0.0000 0.0000 0.0000 17. (1.97922) BD ( 1) C 6 - H 13 ( 60.29%) 0.7765* C 6 s( 28.25%)p 2.54( 71.70%)d 0.00( 0.04%) -0.0004 0.5312 0.0198 0.0002 -0.0001 -0.3273 -0.0057 0.0009 0.0005 0.7808 0.0155 -0.0014 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0120 -0.0069 -0.0065 -0.0044 ( 39.71%) 0.6302* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 0.0077 -0.0190 0.0000 18. (1.97867) BD ( 1) C 7 - C 8 ( 49.92%) 0.7065* C 7 s( 35.57%)p 1.81( 64.32%)d 0.00( 0.11%) 0.0000 0.5963 -0.0115 -0.0003 0.0003 0.2911 0.0294 -0.0095 0.0018 -0.7458 0.0349 0.0086 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.0082 -0.0262 0.0053 ( 50.08%) 0.7077* C 8 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0001 0.5976 -0.0128 -0.0004 -0.0003 -0.3454 0.0447 -0.0001 0.0016 0.7212 -0.0018 0.0129 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.0055 -0.0255 0.0045 19. (1.97977) BD ( 1) C 7 - H 12 ( 60.28%) 0.7764* C 7 s( 28.57%)p 2.50( 71.39%)d 0.00( 0.04%) 0.0004 -0.5341 -0.0195 -0.0007 0.0004 0.8390 0.0152 0.0012 -0.0021 -0.0988 -0.0016 -0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0039 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.0098 0.0064 0.0046 ( 39.72%) 0.6302* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 -0.0206 0.0025 0.0000 20. (1.97843) BD ( 1) C 8 - C 9 ( 49.76%) 0.7054* C 8 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 0.5997 -0.0108 -0.0004 0.0005 0.7892 -0.0136 0.0130 0.0017 -0.1188 0.0427 0.0036 0.0015 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0181 0.0098 -0.0258 0.0044 ( 50.24%) 0.7088* C 9 s( 36.18%)p 1.76( 63.71%)d 0.00( 0.11%) 0.0000 0.6012 -0.0187 -0.0006 -0.0003 -0.7933 0.0229 0.0098 -0.0004 0.0764 0.0367 -0.0054 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0143 0.0109 -0.0249 0.0043 21. (1.68530) BD ( 2) C 8 - C 9 ( 49.91%) 0.7065* C 8 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0195 -0.0176 0.0026 0.0000 0.0000 0.0139 0.0064 0.0072 0.0003 0.0000 0.0000 0.0000 0.0000 ( 50.09%) 0.7077* C 9 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0130 0.0211 0.0020 0.0000 0.0000 -0.0108 -0.0068 0.0107 0.0014 0.0000 0.0000 0.0000 0.0000 22. (1.97933) BD ( 1) C 8 - H 11 ( 60.25%) 0.7762* C 8 s( 28.17%)p 2.55( 71.79%)d 0.00( 0.04%) 0.0004 -0.5304 -0.0197 -0.0006 0.0002 0.5046 0.0092 -0.0011 -0.0008 0.6804 0.0134 -0.0010 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0052 0.0029 0.0066 0.0044 ( 39.75%) 0.6305* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0009 -0.0119 -0.0168 0.0000 23. (1.97814) BD ( 1) C 9 - H 10 ( 60.10%) 0.7752* C 9 s( 28.14%)p 2.55( 71.82%)d 0.00( 0.04%) 0.0004 -0.5302 -0.0164 0.0001 0.0016 -0.3261 -0.0077 0.0022 0.0014 0.7821 0.0084 0.0009 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0120 0.0069 0.0000 0.0000 0.0000 0.0000 0.0082 0.0090 0.0086 0.0037 ( 39.90%) 0.6317* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0007 0.0076 -0.0195 0.0000 24. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 0.0000 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 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 25. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 26. (1.99900) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 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 -0.0000 -0.0000 -0.0000 0.0000 27. (1.99900) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 28. (1.99908) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 29. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 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 -0.0000 -0.0000 0.0000 -0.0000 30. (1.99915) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 31. (1.99916) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 32. (1.99906) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -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 -0.0000 -0.0000 -0.0000 -0.0000 33. (0.00308) RY*( 1) C 1 s( 4.59%)p19.74( 90.62%)d 1.04( 4.79%) 0.0000 0.0025 0.2139 0.0096 -0.0060 0.0077 0.2001 0.0448 -0.0342 0.0158 -0.9263 0.0674 -0.0040 -0.0000 -0.0000 -0.0000 -0.0000 -0.0457 -0.1823 -0.0000 -0.0000 0.0000 -0.0000 0.0358 0.0155 -0.0419 0.0965 34. (0.00082) RY*( 2) C 1 s( 0.00%)p 1.00( 52.17%)d 0.92( 47.83%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0245 0.6778 0.0386 0.2453 0.0000 -0.0000 0.6575 0.0335 -0.2113 -0.0183 0.0000 -0.0000 -0.0000 -0.0000 35. (0.00069) RY*( 3) C 1 s( 35.31%)p 1.43( 50.61%)d 0.40( 14.08%) 0.0000 0.0035 0.5857 -0.0991 0.0148 0.0216 0.5399 -0.1363 -0.3576 0.0005 0.2340 -0.0467 -0.1040 -0.0000 -0.0000 -0.0000 -0.0000 -0.1660 0.0405 -0.0000 -0.0000 0.0000 -0.0000 -0.2197 0.1880 0.1432 -0.0865 36. (0.00026) RY*( 4) C 1 s( 18.31%)p 1.86( 33.99%)d 2.60( 47.70%) 0.0000 0.0004 -0.1490 0.4011 0.0011 0.0155 0.4551 0.0791 0.1881 -0.0042 0.0244 -0.2548 0.1595 0.0000 0.0000 0.0000 0.0000 -0.2408 0.4180 0.0000 0.0000 -0.0000 0.0000 0.0493 -0.0329 -0.4001 0.2841 37. (0.00016) RY*( 5) C 1 s( 1.01%)p29.10( 29.42%)d68.79( 69.56%) 0.0000 0.0022 -0.0042 0.0992 0.0156 0.0287 0.4511 -0.0809 -0.0085 -0.0069 0.1632 0.2343 0.0419 0.0000 0.0000 -0.0000 0.0000 0.4886 -0.3120 0.0000 -0.0000 -0.0000 0.0000 0.5254 -0.2687 -0.0949 -0.0485 38. (0.00004) RY*( 6) C 1 s( 0.00%)p 1.00( 25.27%)d 2.96( 74.73%) 39. (0.00000) RY*( 7) C 1 s( 81.70%)p 0.21( 16.85%)d 0.02( 1.45%) 40. (0.00000) RY*( 8) C 1 s( 0.05%)p99.99( 70.84%)d99.99( 29.11%) 41. (0.00000) RY*( 9) C 1 s( 2.16%)p44.48( 96.27%)d 0.72( 1.56%) 42. (0.00000) RY*(10) C 1 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.01%) 43. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 98.22%)d 0.02( 1.78%) 44. (0.00001) RY*(12) C 1 s( 0.97%)p99.99( 98.00%)d 1.05( 1.02%) 45. (0.00000) RY*(13) C 1 s( 2.64%)p 5.18( 13.67%)d31.71( 83.69%) 46. (0.00001) RY*(14) C 1 s( 30.42%)p 0.25( 7.64%)d 2.04( 61.93%) 47. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 98.10%)d 0.02( 1.90%) 48. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 4.98%)d19.09( 95.02%) 49. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 16.67%)d 5.00( 83.33%) 50. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 4.73%)d20.12( 95.27%) 51. (0.00000) RY*(19) C 1 s( 14.90%)p 5.42( 80.74%)d 0.29( 4.37%) 52. (0.00001) RY*(20) C 1 s( 3.21%)p 0.47( 1.50%)d29.72( 95.29%) 53. (0.00000) RY*(21) C 1 s( 4.13%)p 1.67( 6.89%)d21.54( 88.98%) 54. (0.00000) RY*(22) C 1 s( 0.57%)p 5.60( 3.20%)d99.99( 96.23%) 55. (0.00410) RY*( 1) C 2 s( 3.52%)p24.82( 87.33%)d 2.60( 9.15%) -0.0000 0.0028 0.1674 -0.0842 -0.0078 0.0094 -0.7347 -0.0689 0.0336 0.0164 -0.5707 -0.0028 -0.0388 -0.0000 -0.0000 0.0000 -0.0000 0.0637 0.1836 0.0000 0.0000 -0.0000 -0.0000 -0.0063 -0.2152 0.0605 -0.0613 56. (0.00179) RY*( 2) C 2 s( 9.02%)p 9.46( 85.30%)d 0.63( 5.68%) -0.0000 -0.0016 0.2878 -0.0832 0.0202 -0.0178 -0.5213 0.0071 0.1498 0.0186 0.7171 0.1927 -0.0824 0.0000 0.0000 -0.0000 0.0000 -0.0421 -0.1675 -0.0000 -0.0000 0.0000 0.0000 -0.1263 0.0523 0.0751 -0.0518 57. (0.00140) RY*( 3) C 2 s( 0.00%)p 1.00( 85.95%)d 0.16( 14.05%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0262 0.9041 0.1759 0.1021 -0.0000 0.0000 -0.1347 -0.2513 0.2227 -0.0980 0.0000 -0.0000 -0.0000 -0.0000 58. (0.00058) RY*( 4) C 2 s( 34.84%)p 1.42( 49.46%)d 0.45( 15.70%) 0.0000 0.0098 0.4067 0.4274 -0.0149 0.0223 0.1919 -0.5181 -0.2926 0.0102 -0.0403 0.2936 -0.1237 0.0000 0.0000 -0.0000 0.0000 -0.0718 0.0413 -0.0000 -0.0000 0.0000 0.0000 -0.0389 -0.0940 0.2310 -0.2940 59. (0.00047) RY*( 5) C 2 s( 31.24%)p 1.14( 35.50%)d 1.06( 33.26%) -0.0000 0.0024 0.5482 -0.0944 -0.0545 0.0059 0.2084 0.2497 0.1569 0.0154 -0.0203 -0.1492 -0.4490 0.0000 0.0000 -0.0000 0.0000 0.0920 0.4886 -0.0000 -0.0000 0.0000 0.0000 -0.1076 0.2205 -0.1231 0.1007 60. (0.00018) RY*( 6) C 2 s( 5.52%)p11.87( 65.52%)d 5.24( 28.96%) 0.0000 0.0051 -0.1075 0.2085 -0.0132 -0.0083 0.0429 0.7013 -0.1025 0.0000 0.0358 0.3750 -0.0951 0.0000 0.0000 -0.0000 0.0000 -0.0324 0.1505 -0.0000 -0.0000 0.0000 0.0000 0.0817 -0.3895 0.2685 -0.1880 61. (0.00012) RY*( 7) C 2 s( 46.49%)p 0.59( 27.29%)d 0.56( 26.22%) -0.0000 -0.0063 -0.4706 0.4899 -0.0581 -0.0188 -0.2587 -0.1404 -0.0450 -0.0094 0.1607 -0.0100 -0.3973 0.0000 0.0000 -0.0000 0.0000 0.0068 0.3331 -0.0000 -0.0000 0.0000 0.0000 0.2232 0.1983 -0.2321 0.0905 62. (0.00010) RY*( 8) C 2 s( 0.00%)p 1.00( 11.75%)d 7.51( 88.25%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0057 0.2663 -0.1730 0.1291 -0.0000 0.0000 0.6681 0.4327 -0.2898 -0.4061 -0.0000 0.0000 0.0000 0.0000 63. (0.00008) RY*( 9) C 2 s( 7.94%)p 1.68( 13.35%)d 9.91( 78.71%) 64. (0.00006) RY*(10) C 2 s( 0.00%)p 1.00( 61.40%)d 0.63( 38.60%) 65. (0.00005) RY*(11) C 2 s( 5.36%)p 5.16( 27.66%)d12.50( 66.98%) 66. (0.00003) RY*(12) C 2 s( 20.49%)p 2.39( 49.04%)d 1.49( 30.47%) 67. (0.00002) RY*(13) C 2 s( 10.21%)p 6.20( 63.30%)d 2.59( 26.49%) 68. (0.00000) RY*(14) C 2 s( 3.05%)p10.15( 30.92%)d21.67( 66.03%) 69. (0.00000) RY*(15) C 2 s( 16.46%)p 3.05( 50.25%)d 2.02( 33.29%) 70. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 32.33%)d 2.09( 67.67%) 71. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 5.64%)d16.72( 94.36%) 72. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 3.91%)d24.59( 96.09%) 73. (0.00000) RY*(19) C 2 s( 92.40%)p 0.03( 2.63%)d 0.05( 4.97%) 74. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 99.07%)d 0.01( 0.93%) 75. (0.00000) RY*(21) C 2 s( 6.84%)p 1.67( 11.41%)d11.96( 81.75%) 76. (0.00000) RY*(22) C 2 s( 6.63%)p 0.20( 1.30%)d13.89( 92.07%) 77. (0.00697) RY*( 1) C 3 s( 5.64%)p15.48( 87.29%)d 1.25( 7.07%) -0.0000 0.0109 0.2369 0.0104 0.0077 -0.0085 0.6142 -0.0179 0.0101 -0.0222 0.6885 -0.1431 0.0113 -0.0000 -0.0000 -0.0000 -0.0000 -0.0525 0.2031 -0.0000 -0.0000 0.0000 0.0000 0.0120 -0.1624 0.0087 -0.0114 78. (0.00355) RY*( 2) C 3 s( 3.72%)p25.06( 93.10%)d 0.86( 3.18%) -0.0000 0.0133 0.1846 0.0534 -0.0057 0.0166 0.6544 -0.0030 -0.0377 -0.0230 -0.7027 -0.0268 0.0780 -0.0000 -0.0000 -0.0000 -0.0000 -0.0827 0.0197 -0.0000 -0.0000 0.0000 0.0000 -0.0081 -0.1536 -0.0243 0.0189 79. (0.00096) RY*( 3) C 3 s( 0.00%)p 1.00( 66.59%)d 0.50( 33.41%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0267 0.8024 -0.0292 0.1432 -0.0000 0.0000 0.5243 0.1091 -0.2128 -0.0446 0.0000 0.0000 -0.0000 0.0000 80. (0.00071) RY*( 4) C 3 s( 63.65%)p 0.33( 20.86%)d 0.24( 15.49%) -0.0000 -0.0010 0.7874 0.1279 -0.0122 -0.0077 -0.3347 -0.0031 -0.0779 -0.0255 -0.0535 -0.1222 0.2683 -0.0000 -0.0000 -0.0000 -0.0000 -0.2017 0.2480 -0.0000 -0.0000 0.0000 0.0000 -0.1678 0.1484 -0.0485 0.0142 81. (0.00045) RY*( 5) C 3 s( 0.96%)p 8.10( 7.77%)d95.12( 91.27%) 0.0000 -0.0150 -0.0517 0.0728 -0.0374 0.0104 -0.1408 0.0406 0.1338 0.0100 -0.0280 0.1016 -0.1644 -0.0000 -0.0000 -0.0000 -0.0000 -0.4483 0.3005 -0.0000 -0.0000 0.0000 0.0000 0.5584 -0.3000 -0.4003 0.2437 82. (0.00031) RY*( 6) C 3 s( 8.09%)p 3.02( 24.47%)d 8.33( 67.44%) -0.0000 -0.0045 0.2651 0.0893 -0.0513 0.0074 -0.0625 -0.0698 0.3644 -0.0182 -0.0002 -0.2705 0.1720 -0.0000 -0.0000 -0.0000 -0.0000 0.5483 -0.3751 -0.0000 -0.0000 0.0000 0.0000 0.4085 -0.1954 -0.1345 0.0995 83. (0.00019) RY*( 7) C 3 s( 0.00%)p 1.00( 39.22%)d 1.55( 60.78%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0067 -0.5507 -0.2897 -0.0707 0.0000 -0.0000 0.6892 0.0572 -0.3257 -0.1533 -0.0000 -0.0000 0.0000 -0.0000 84. (0.00018) RY*( 8) C 3 s( 1.13%)p66.41( 75.19%)d20.92( 23.68%) -0.0000 0.0073 -0.0381 0.0988 -0.0067 0.0170 -0.0176 0.8102 -0.2117 -0.0031 -0.0295 -0.2134 0.0610 -0.0000 -0.0000 -0.0000 -0.0000 0.0907 0.1392 -0.0000 -0.0000 0.0000 0.0000 0.3193 0.0435 0.2700 -0.1802 85. (0.00013) RY*( 9) C 3 s( 13.65%)p 4.03( 55.00%)d 2.30( 31.35%) -0.0000 0.0145 0.3444 -0.1196 0.0579 0.0011 -0.0276 0.0497 0.4186 -0.0038 -0.0297 0.3865 -0.4704 0.0000 0.0000 0.0000 0.0000 -0.0767 -0.0727 0.0000 0.0000 -0.0000 -0.0000 0.1009 -0.0989 0.4454 -0.2900 86. (0.00009) RY*(10) C 3 s( 0.00%)p 1.00( 2.85%)d34.10( 97.15%) 87. (0.00008) RY*(11) C 3 s( 30.31%)p 0.62( 18.91%)d 1.68( 50.77%) 88. (0.00005) RY*(12) C 3 s( 1.67%)p33.51( 55.93%)d25.40( 42.40%) 89. (0.00002) RY*(13) C 3 s( 56.38%)p 0.13( 7.60%)d 0.64( 36.02%) 90. (0.00002) RY*(14) C 3 s( 7.09%)p 6.70( 47.49%)d 6.40( 45.42%) 91. (0.00000) RY*(15) C 3 s( 1.86%)p46.55( 86.73%)d 6.12( 11.41%) 92. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 93. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 90.71%)d 0.10( 9.29%) 94. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 95. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 96. (0.00000) RY*(20) C 3 s( 98.18%)p 0.00( 0.36%)d 0.01( 1.45%) 97. (0.00000) RY*(21) C 3 s( 5.08%)p 3.33( 16.93%)d15.35( 77.99%) 98. (0.00000) RY*(22) C 3 s( 2.57%)p 1.02( 2.62%)d36.90( 94.81%) 99. (0.00774) RY*( 1) C 4 s( 1.59%)p58.75( 93.38%)d 3.17( 5.03%) 0.0000 -0.0049 0.1218 0.0296 0.0130 0.0205 -0.7885 -0.0109 -0.0418 0.0038 0.5565 0.0051 -0.0074 -0.0000 -0.0000 -0.0000 -0.0000 0.0388 -0.0571 -0.0000 -0.0000 -0.0000 -0.0000 0.0424 -0.1930 0.0731 -0.0343 100. (0.00538) RY*( 2) C 4 s( 0.31%)p99.99( 92.36%)d23.28( 7.32%) 0.0000 -0.0032 0.0555 -0.0047 -0.0053 0.0036 -0.5338 0.0088 0.0220 -0.0140 -0.7973 -0.0226 0.0422 -0.0000 -0.0000 -0.0000 -0.0000 -0.0786 0.1737 -0.0000 -0.0000 -0.0000 -0.0000 -0.0319 -0.0982 0.1516 -0.0569 101. (0.00102) RY*( 3) C 4 s( 20.48%)p 0.32( 6.48%)d 3.57( 73.04%) 0.0000 0.0027 0.4505 0.0320 0.0282 -0.0009 -0.0201 0.1477 0.1417 -0.0034 -0.0647 0.0547 0.1238 0.0000 0.0000 0.0000 0.0000 0.4810 -0.3744 0.0000 0.0000 0.0000 0.0000 -0.5069 0.2927 0.1031 -0.0751 102. (0.00091) RY*( 4) C 4 s( 0.17%)p91.39( 15.99%)d99.99( 83.83%) 0.0000 0.0048 0.0208 0.0357 -0.0045 0.0026 -0.0252 0.0281 0.0823 0.0044 0.1628 -0.2186 -0.2782 -0.0000 -0.0000 -0.0000 -0.0000 -0.4912 0.3691 -0.0000 -0.0000 -0.0000 -0.0000 -0.5631 0.3257 0.1812 -0.0698 103. (0.00078) RY*( 5) C 4 s( 0.00%)p 1.00( 69.99%)d 0.43( 30.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8206 0.0453 0.1563 0.0000 0.0000 -0.3346 -0.3890 0.1893 -0.0302 0.0000 0.0000 0.0000 0.0000 104. (0.00051) RY*( 6) C 4 s( 0.00%)p 1.00( 22.03%)d 3.54( 77.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 0.3869 -0.2626 0.0400 0.0000 0.0000 0.6433 0.0680 -0.4362 -0.4134 0.0000 0.0000 0.0000 0.0000 105. (0.00041) RY*( 7) C 4 s( 56.34%)p 0.30( 17.09%)d 0.47( 26.57%) -0.0000 0.0062 0.7397 -0.1149 -0.0545 -0.0033 0.1964 0.1429 -0.2061 0.0093 0.0243 -0.0962 -0.2439 0.0000 0.0000 0.0000 0.0000 0.0587 0.3514 0.0000 0.0000 0.0000 0.0000 0.2622 -0.2137 0.1340 -0.0797 106. (0.00038) RY*( 8) C 4 s( 0.00%)p 1.00( 9.91%)d 9.09( 90.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 0.2377 -0.2047 0.0267 0.0000 0.0000 0.4565 0.2187 0.3667 0.7143 0.0000 0.0000 0.0000 0.0000 107. (0.00023) RY*( 9) C 4 s( 9.28%)p 4.19( 38.89%)d 5.59( 51.84%) 0.0000 0.0190 -0.1093 0.2835 0.0091 0.0015 0.1474 0.0133 -0.0410 -0.0037 0.0457 0.6027 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0660 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0481 -0.2086 0.6461 -0.2253 108. (0.00012) RY*(10) C 4 s( 15.08%)p 2.24( 33.79%)d 3.39( 51.13%) 0.0000 -0.0127 0.2499 0.2372 -0.1788 0.0098 0.0195 -0.0467 0.4094 -0.0084 -0.0171 0.4074 -0.0352 -0.0000 -0.0000 -0.0000 -0.0000 -0.2076 0.0768 -0.0000 -0.0000 -0.0000 -0.0000 -0.2218 -0.3550 -0.5109 0.1615 109. (0.00009) RY*(11) C 4 s( 22.16%)p 0.78( 17.21%)d 2.74( 60.62%) 110. (0.00007) RY*(12) C 4 s( 7.69%)p 5.85( 45.03%)d 6.15( 47.28%) 111. (0.00005) RY*(13) C 4 s( 5.32%)p14.63( 77.83%)d 3.17( 16.85%) 112. (0.00004) RY*(14) C 4 s( 49.45%)p 0.50( 24.66%)d 0.52( 25.89%) 113. (0.00004) RY*(15) C 4 s( 7.68%)p 9.17( 70.42%)d 2.85( 21.90%) 114. (0.00002) RY*(16) C 4 s( 6.68%)p 9.24( 61.76%)d 4.72( 31.56%) 115. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 116. (0.00000) RY*(18) C 4 s( 92.34%)p 0.04( 3.61%)d 0.04( 4.05%) 117. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 87.57%)d 0.14( 12.43%) 118. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 119. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 10.01%)d 8.99( 89.99%) 120. (0.00000) RY*(22) C 4 s( 5.50%)p 0.29( 1.60%)d16.88( 92.90%) 121. (0.00620) RY*( 1) C 5 s( 0.06%)p99.99( 92.49%)d99.99( 7.45%) -0.0000 0.0196 0.0010 -0.0115 -0.0094 -0.0164 0.6716 -0.0012 -0.0057 -0.0222 0.6830 -0.0765 0.0240 0.0000 0.0000 0.0000 0.0000 -0.0494 0.2635 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.0499 -0.0041 -0.0106 122. (0.00212) RY*( 2) C 5 s( 0.17%)p99.99( 95.39%)d26.63( 4.44%) -0.0000 -0.0113 0.0248 -0.0234 0.0195 0.0278 0.6974 -0.1805 -0.1311 -0.0203 -0.6366 0.0945 0.0488 -0.0000 -0.0000 -0.0000 -0.0000 0.1226 -0.1024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0182 -0.0887 0.0925 -0.0466 123. (0.00090) RY*( 3) C 5 s( 0.00%)p 1.00( 86.57%)d 0.16( 13.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.9074 0.1820 0.0954 0.0000 0.0000 0.1871 -0.0771 0.2953 -0.0783 0.0000 0.0000 0.0000 0.0000 124. (0.00089) RY*( 4) C 5 s( 52.49%)p 0.11( 5.75%)d 0.80( 41.76%) -0.0000 0.0060 0.7230 -0.0033 0.0457 -0.0141 -0.0521 -0.1355 0.1390 -0.0034 -0.1214 -0.0158 0.0438 0.0000 0.0000 0.0000 0.0000 -0.4857 0.3142 0.0000 0.0000 0.0000 0.0000 0.1804 -0.1880 0.0852 -0.0887 125. (0.00058) RY*( 5) C 5 s( 7.22%)p 5.45( 39.37%)d 7.39( 53.41%) -0.0000 0.0069 0.2533 0.0887 0.0126 -0.0212 -0.0299 -0.3517 0.3227 -0.0013 0.2399 0.2135 -0.2477 -0.0000 -0.0000 -0.0000 -0.0000 0.4142 -0.4443 -0.0000 -0.0000 -0.0000 -0.0000 0.1169 -0.3636 0.1108 -0.0837 126. (0.00040) RY*( 6) C 5 s( 0.00%)p 1.00( 2.16%)d45.37( 97.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0475 -0.0499 0.1294 0.0000 0.0000 0.6367 0.4662 -0.5176 -0.2962 0.0000 0.0000 0.0000 0.0000 127. (0.00025) RY*( 7) C 5 s( 17.19%)p 0.71( 12.17%)d 4.11( 70.64%) -0.0000 0.0185 0.4090 -0.0285 0.0588 -0.0222 -0.0369 0.1314 -0.1104 -0.0067 0.0797 -0.1554 0.2447 -0.0000 -0.0000 -0.0000 -0.0000 0.2830 -0.0958 -0.0000 -0.0000 -0.0000 -0.0000 -0.5765 0.2798 0.4023 -0.2113 128. (0.00016) RY*( 8) C 5 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 -0.3535 0.4523 -0.1974 0.0000 0.0000 0.5488 -0.3703 0.3602 -0.2519 0.0000 0.0000 0.0000 0.0000 129. (0.00015) RY*( 9) C 5 s( 31.00%)p 1.22( 37.93%)d 1.00( 31.06%) 0.0000 -0.0093 -0.0260 0.5503 -0.0803 -0.0096 -0.0159 -0.2896 -0.0724 0.0175 0.0785 0.2639 0.4624 -0.0000 -0.0000 -0.0000 -0.0000 -0.2540 -0.1788 -0.0000 -0.0000 -0.0000 -0.0000 -0.3319 -0.0625 -0.3115 0.0550 130. (0.00006) RY*(10) C 5 s( 18.31%)p 2.37( 43.35%)d 2.09( 38.34%) 131. (0.00003) RY*(11) C 5 s( 29.70%)p 0.72( 21.31%)d 1.65( 49.00%) 132. (0.00004) RY*(12) C 5 s( 3.19%)p14.23( 45.33%)d16.16( 51.48%) 133. (0.00001) RY*(13) C 5 s( 6.62%)p10.15( 67.16%)d 3.96( 26.22%) 134. (0.00001) RY*(14) C 5 s( 11.55%)p 5.43( 62.73%)d 2.23( 25.72%) 135. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 95.97%)d 0.04( 4.03%) 136. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 4.12%)d23.25( 95.88%) 137. (0.00001) RY*(17) C 5 s( 37.51%)p 0.65( 24.26%)d 1.02( 38.23%) 138. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 139. (0.00001) RY*(19) C 5 s( 1.29%)p31.59( 40.80%)d44.83( 57.90%) 140. (0.00000) RY*(20) C 5 s( 82.51%)p 0.08( 6.52%)d 0.13( 10.96%) 141. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 73.70%)d 0.36( 26.30%) 142. (0.00000) RY*(22) C 5 s( 1.33%)p 4.17( 5.55%)d69.95( 93.12%) 143. (0.00656) RY*( 1) C 6 s( 0.25%)p99.99( 89.92%)d39.24( 9.83%) -0.0000 0.0217 -0.0276 0.0354 -0.0037 0.0154 -0.3254 -0.0502 -0.0309 -0.0295 0.8856 0.0594 0.0293 0.0000 0.0000 0.0000 0.0000 0.0512 -0.2049 0.0000 0.0000 0.0000 0.0000 0.0739 -0.2163 -0.0371 0.0104 144. (0.00222) RY*( 2) C 6 s( 0.21%)p99.99( 99.50%)d 1.45( 0.30%) 0.0000 -0.0006 0.0449 -0.0020 -0.0058 0.0448 0.9000 0.1062 -0.2142 0.0180 0.3403 0.0400 -0.0894 0.0000 0.0000 0.0000 0.0000 -0.0298 0.0338 0.0000 0.0000 0.0000 0.0000 0.0182 0.0018 0.0214 -0.0127 145. (0.00088) RY*( 3) C 6 s( 0.00%)p 1.00( 78.13%)d 0.28( 21.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 0.8521 -0.2075 0.1093 0.0000 0.0000 -0.0906 0.1244 0.4187 -0.1403 0.0000 0.0000 0.0000 0.0000 146. (0.00069) RY*( 4) C 6 s( 55.20%)p 0.14( 7.62%)d 0.67( 37.18%) -0.0000 0.0089 0.7421 -0.0294 0.0177 0.0019 0.0255 0.1366 0.0336 -0.0149 -0.1042 0.0847 0.1938 0.0000 0.0000 0.0000 0.0000 0.3798 -0.3464 0.0000 0.0000 0.0000 0.0000 0.2627 -0.0706 0.1393 -0.1188 147. (0.00056) RY*( 5) C 6 s( 2.68%)p15.40( 41.29%)d20.90( 56.03%) -0.0000 0.0026 0.1373 -0.0881 -0.0140 0.0035 0.0029 -0.5193 -0.2783 0.0008 -0.0936 -0.2282 -0.0703 -0.0000 -0.0000 -0.0000 -0.0000 -0.0812 0.3341 -0.0000 -0.0000 -0.0000 -0.0000 0.3527 -0.5587 0.0615 -0.0421 148. (0.00040) RY*( 6) C 6 s( 0.00%)p 1.00( 1.41%)d69.70( 98.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 -0.0851 -0.0828 0.0004 0.0000 0.0000 0.7213 0.5818 0.2115 0.2869 0.0000 0.0000 0.0000 0.0000 149. (0.00017) RY*( 7) C 6 s( 49.45%)p 0.28( 13.90%)d 0.74( 36.65%) -0.0000 0.0002 0.4372 0.5492 -0.0418 0.0039 -0.1078 -0.0328 -0.1929 -0.0137 0.1428 -0.1321 0.2259 -0.0000 -0.0000 -0.0000 -0.0000 -0.2423 0.4143 -0.0000 -0.0000 -0.0000 -0.0000 -0.1810 0.3125 -0.0706 -0.0272 150. (0.00011) RY*( 8) C 6 s( 19.97%)p 0.22( 4.49%)d 3.78( 75.54%) 0.0000 -0.0223 -0.1777 0.4093 0.0105 -0.0073 0.0671 0.0470 0.1167 0.0279 -0.0404 -0.1331 -0.0665 0.0000 0.0000 0.0000 0.0000 0.4755 0.0864 0.0000 0.0000 0.0000 0.0000 0.4009 0.0178 -0.5668 0.1987 151. (0.00006) RY*( 9) C 6 s( 31.12%)p 0.88( 27.27%)d 1.34( 41.61%) 152. (0.00004) RY*(10) C 6 s( 2.45%)p29.63( 72.61%)d10.17( 24.93%) 153. (0.00001) RY*(11) C 6 s( 14.65%)p 0.53( 7.69%)d 5.30( 77.66%) 154. (0.00002) RY*(12) C 6 s( 2.94%)p12.76( 37.48%)d20.28( 59.58%) 155. (0.00001) RY*(13) C 6 s( 3.92%)p14.22( 55.78%)d10.27( 40.30%) 156. (0.00002) RY*(14) C 6 s( 11.55%)p 5.55( 64.11%)d 2.11( 24.34%) 157. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 98.85%)d 0.01( 1.15%) 158. (0.00001) RY*(16) C 6 s( 0.00%)p 1.00( 1.88%)d52.06( 98.12%) 159. (0.00001) RY*(17) C 6 s( 0.00%)p 1.00( 17.54%)d 4.70( 82.46%) 160. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 2.47%)d39.57( 97.53%) 161. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 162. (0.00000) RY*(20) C 6 s( 94.06%)p 0.04( 3.36%)d 0.03( 2.58%) 163. (0.00000) RY*(21) C 6 s( 8.48%)p 7.92( 67.12%)d 2.88( 24.40%) 164. (0.00000) RY*(22) C 6 s( 3.20%)p 2.50( 8.00%)d27.75( 88.80%) 165. (0.00645) RY*( 1) C 7 s( 1.08%)p83.29( 89.97%)d 8.28( 8.95%) 0.0000 -0.0209 0.0985 -0.0198 0.0165 -0.0301 0.9379 -0.0789 0.0352 0.0039 -0.1070 0.0111 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0122 0.0654 0.0000 0.0000 0.0000 0.0000 0.0596 -0.2820 0.0407 -0.0173 166. (0.00217) RY*( 2) C 7 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) -0.0000 0.0002 -0.0007 0.0041 0.0007 0.0059 0.1084 -0.0123 -0.0285 0.0492 0.9526 -0.1250 -0.2379 0.0000 0.0000 0.0000 0.0000 0.0543 -0.0422 0.0000 0.0000 0.0000 0.0000 0.0156 -0.0105 -0.0010 0.0006 167. (0.00121) RY*( 3) C 7 s( 0.00%)p 1.00( 82.57%)d 0.21( 17.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 0.8842 0.1773 0.1108 0.0000 0.0000 -0.3890 0.1473 0.0186 -0.0316 0.0000 0.0000 0.0000 0.0000 168. (0.00071) RY*( 4) C 7 s( 46.17%)p 0.06( 2.58%)d 1.11( 51.25%) -0.0000 0.0075 0.6720 -0.0996 0.0134 0.0111 0.0878 0.0303 -0.1286 -0.0007 -0.0052 -0.0029 0.0221 0.0000 0.0000 0.0000 0.0000 0.1345 -0.0863 0.0000 0.0000 0.0000 0.0000 -0.5742 0.3792 0.0791 -0.0849 169. (0.00068) RY*( 5) C 7 s( 0.02%)p99.99( 51.39%)d99.99( 48.59%) 0.0000 -0.0003 -0.0086 0.0090 0.0007 -0.0010 0.0085 -0.0791 0.0387 -0.0043 0.0307 -0.6538 0.2788 -0.0000 -0.0000 -0.0000 -0.0000 -0.3185 0.5979 -0.0000 -0.0000 -0.0000 -0.0000 -0.0790 0.1441 -0.0006 0.0007 170. (0.00036) RY*( 6) C 7 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.0322 -0.0096 0.0085 0.0000 0.0000 0.0828 0.0801 0.7345 0.6679 0.0000 0.0000 0.0000 0.0000 171. (0.00018) RY*( 7) C 7 s( 57.89%)p 0.20( 11.81%)d 0.52( 30.30%) -0.0000 0.0019 0.5855 0.4849 -0.0307 0.0191 -0.2091 -0.1235 -0.2410 -0.0026 0.0174 0.0032 0.0188 0.0000 0.0000 0.0000 0.0000 -0.0665 0.1078 0.0000 0.0000 0.0000 0.0000 0.2826 -0.4509 -0.0580 -0.0223 172. (0.00012) RY*( 8) C 7 s( 36.15%)p 0.06( 2.13%)d 1.71( 61.71%) 0.0000 -0.0202 -0.2706 0.5351 0.0391 -0.0288 0.0520 -0.1095 0.0473 0.0014 -0.0252 -0.0201 -0.0501 0.0000 0.0000 0.0000 0.0000 0.1676 0.0148 0.0000 0.0000 0.0000 0.0000 -0.5449 -0.1070 -0.5090 0.1461 173. (0.00006) RY*( 9) C 7 s( 0.21%)p99.99( 78.14%)d99.99( 21.65%) 174. (0.00005) RY*(10) C 7 s( 14.13%)p 4.85( 68.49%)d 1.23( 17.38%) 175. (0.00003) RY*(11) C 7 s( 0.09%)p99.99( 14.31%)d99.99( 85.60%) 176. (0.00000) RY*(12) C 7 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 177. (0.00000) RY*(13) C 7 s( 1.91%)p28.29( 54.02%)d23.08( 44.07%) 178. (0.00000) RY*(14) C 7 s( 94.40%)p 0.04( 3.89%)d 0.02( 1.71%) 179. (0.00000) RY*(15) C 7 s( 0.00%)p 1.00( 15.53%)d 5.44( 84.47%) 180. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 1.94%)d50.65( 98.06%) 181. (0.00001) RY*(17) C 7 s( 13.88%)p 5.21( 72.24%)d 1.00( 13.88%) 182. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 183. (0.00000) RY*(19) C 7 s( 20.25%)p 1.14( 23.06%)d 2.80( 56.69%) 184. (0.00000) RY*(20) C 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 185. (0.00001) RY*(21) C 7 s( 12.95%)p 2.10( 27.21%)d 4.62( 59.84%) 186. (0.00000) RY*(22) C 7 s( 1.00%)p 1.39( 1.40%)d97.51( 97.60%) 187. (0.00650) RY*( 1) C 8 s( 0.18%)p99.99( 89.46%)d58.32( 10.36%) 0.0000 -0.0215 0.0267 -0.0244 0.0021 -0.0214 0.5305 0.0601 0.0371 -0.0247 0.7775 0.0469 0.0207 0.0000 0.0000 0.0000 0.0000 0.0947 -0.2844 0.0000 0.0000 0.0000 0.0000 -0.0456 0.0965 0.0460 -0.0165 188. (0.00221) RY*( 2) C 8 s( 0.30%)p99.99( 99.40%)d 1.00( 0.30%) -0.0000 -0.0003 0.0544 0.0014 -0.0064 0.0391 0.7912 0.0906 -0.1873 -0.0277 -0.5483 -0.0668 0.1319 0.0000 0.0000 0.0000 0.0000 0.0200 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0334 -0.0170 0.0197 -0.0107 189. (0.00085) RY*( 3) C 8 s( 0.00%)p 1.00( 76.95%)d 0.30( 23.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 0.8424 -0.2211 0.1036 0.0000 0.0000 -0.2317 0.1457 -0.3775 0.1144 0.0000 0.0000 0.0000 0.0000 190. (0.00075) RY*( 4) C 8 s( 53.57%)p 0.15( 8.11%)d 0.72( 38.32%) -0.0000 0.0079 0.7282 -0.0705 0.0213 0.0040 0.0506 0.1288 -0.0012 0.0137 0.1071 -0.1133 -0.1935 0.0000 0.0000 0.0000 0.0000 -0.4700 0.3477 0.0000 0.0000 0.0000 0.0000 0.0691 0.1034 0.1253 -0.1010 191. (0.00056) RY*( 5) C 8 s( 2.71%)p15.41( 41.81%)d20.45( 55.48%) 0.0000 0.0029 0.1412 -0.0817 -0.0224 0.0034 0.0254 -0.4570 -0.2503 -0.0016 0.0908 0.3511 0.1202 -0.0000 -0.0000 -0.0000 -0.0000 -0.0926 -0.0384 -0.0000 -0.0000 -0.0000 -0.0000 0.3595 -0.6390 0.0691 -0.0485 192. (0.00042) RY*( 6) C 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0108 0.0214 -0.0063 0.0555 0.0000 0.0000 0.7300 0.4077 -0.3503 -0.4176 0.0000 0.0000 0.0000 0.0000 193. (0.00018) RY*( 7) C 8 s( 55.74%)p 0.22( 12.49%)d 0.57( 31.77%) -0.0000 -0.0034 0.4503 0.5948 -0.0304 0.0046 -0.1325 0.0378 -0.2148 0.0107 -0.1024 0.1218 -0.1852 0.0000 0.0000 0.0000 0.0000 0.2359 -0.4780 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0620 -0.1708 0.0202 194. (0.00011) RY*( 8) C 8 s( 20.83%)p 0.22( 4.58%)d 3.58( 74.59%) 0.0000 -0.0211 -0.2657 0.3698 0.0222 -0.0146 0.1052 0.0348 0.1383 -0.0269 0.0493 0.0935 0.0484 -0.0000 -0.0000 -0.0000 -0.0000 -0.6435 -0.0118 -0.0000 -0.0000 -0.0000 -0.0000 0.1507 -0.0055 -0.5292 0.1697 195. (0.00006) RY*( 9) C 8 s( 25.30%)p 1.45( 36.81%)d 1.50( 37.89%) 196. (0.00004) RY*(10) C 8 s( 0.35%)p99.99( 53.02%)d99.99( 46.63%) 197. (0.00005) RY*(11) C 8 s( 0.00%)p 1.00( 35.42%)d 1.82( 64.58%) 198. (0.00001) RY*(12) C 8 s( 16.91%)p 3.23( 54.64%)d 1.68( 28.45%) 199. (0.00002) RY*(13) C 8 s( 13.67%)p 2.31( 31.55%)d 4.01( 54.78%) 200. (0.00002) RY*(14) C 8 s( 6.43%)p 6.39( 41.09%)d 8.17( 52.49%) 201. (0.00002) RY*(15) C 8 s( 12.95%)p 3.28( 42.52%)d 3.44( 44.53%) 202. (0.00000) RY*(16) C 8 s( 80.45%)p 0.17( 13.63%)d 0.07( 5.92%) 203. (0.00000) RY*(17) C 8 s( 0.00%)p 1.00( 13.29%)d 6.52( 86.71%) 204. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 1.12%)d88.56( 98.88%) 205. (0.00000) RY*(19) C 8 s( 7.09%)p 9.17( 64.95%)d 3.95( 27.97%) 206. (0.00000) RY*(20) C 8 s( 0.00%)p 1.00( 78.33%)d 0.28( 21.67%) 207. (0.00000) RY*(21) C 8 s( 0.00%)p 1.00( 94.56%)d 0.06( 5.44%) 208. (0.00000) RY*(22) C 8 s( 3.65%)p 1.66( 6.08%)d24.72( 90.27%) 209. (0.00571) RY*( 1) C 9 s( 0.11%)p99.99( 91.53%)d74.58( 8.35%) -0.0000 0.0202 -0.0124 -0.0196 -0.0132 -0.0119 0.4094 0.0376 -0.0051 0.0245 -0.8591 0.0789 -0.0349 -0.0000 -0.0000 -0.0000 -0.0000 0.0599 -0.2269 -0.0000 -0.0000 -0.0000 -0.0000 0.0175 -0.1669 -0.0174 -0.0021 210. (0.00214) RY*( 2) C 9 s( 0.35%)p99.99( 94.91%)d13.73( 4.74%) 0.0000 0.0107 0.0354 0.0446 -0.0098 -0.0306 -0.8749 0.1256 0.1557 -0.0109 -0.3643 0.0922 0.0374 -0.0000 -0.0000 -0.0000 -0.0000 0.0743 -0.1059 -0.0000 -0.0000 -0.0000 -0.0000 0.1458 -0.0226 -0.0822 0.0464 211. (0.00087) RY*( 3) C 9 s( 0.00%)p 1.00( 76.11%)d 0.31( 23.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.8283 0.2680 0.0552 0.0000 0.0000 0.1092 -0.1511 -0.4323 0.1313 0.0000 0.0000 0.0000 0.0000 212. (0.00085) RY*( 4) C 9 s( 50.74%)p 0.11( 5.57%)d 0.86( 43.68%) -0.0000 0.0055 0.7107 0.0038 0.0479 -0.0087 0.0721 -0.0352 0.0840 0.0083 0.1780 0.0211 -0.1000 0.0000 0.0000 0.0000 0.0000 0.3875 -0.2403 0.0000 0.0000 0.0000 0.0000 0.3477 -0.2831 0.1261 -0.1096 213. (0.00056) RY*( 5) C 9 s( 8.62%)p 4.88( 42.06%)d 5.72( 49.32%) -0.0000 0.0065 0.2876 0.0580 -0.0066 -0.0173 -0.0173 -0.4684 0.3737 0.0093 -0.1775 -0.0651 0.1586 0.0000 0.0000 0.0000 0.0000 -0.3975 0.5276 0.0000 0.0000 0.0000 0.0000 0.0004 -0.2032 0.0990 -0.0755 214. (0.00037) RY*( 6) C 9 s( 0.00%)p 1.00( 5.27%)d17.98( 94.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.1370 -0.1199 0.1396 0.0000 0.0000 0.7291 0.5525 0.2598 0.2074 0.0000 0.0000 0.0000 0.0000 215. (0.00024) RY*( 7) C 9 s( 3.15%)p22.43( 70.58%)d 8.35( 26.27%) -0.0000 0.0086 0.1608 0.0580 0.0465 -0.0020 0.0027 0.6043 0.1329 0.0089 -0.0656 -0.5422 0.1569 -0.0000 -0.0000 -0.0000 -0.0000 -0.1681 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.1785 0.0496 0.3899 -0.2193 216. (0.00022) RY*( 8) C 9 s( 33.25%)p 0.56( 18.63%)d 1.45( 48.12%) -0.0000 0.0137 0.4277 -0.3864 -0.0079 -0.0173 -0.0908 -0.0661 -0.1697 0.0122 -0.0857 0.3605 -0.0842 -0.0000 -0.0000 -0.0000 -0.0000 -0.1024 -0.0639 -0.0000 -0.0000 -0.0000 -0.0000 -0.5205 0.3912 0.1984 -0.0578 217. (0.00015) RY*( 9) C 9 s( 0.00%)p 1.00( 54.31%)d 0.84( 45.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.4693 0.5470 -0.1537 0.0000 0.0000 0.4579 -0.3081 -0.2712 0.2805 0.0000 0.0000 0.0000 0.0000 218. (0.00015) RY*(10) C 9 s( 20.02%)p 1.96( 39.24%)d 2.04( 40.74%) -0.0000 -0.0111 0.2064 0.3901 -0.0730 -0.0178 -0.0386 -0.1603 -0.0971 -0.0121 -0.1327 -0.4347 -0.3857 -0.0000 -0.0000 -0.0000 -0.0000 0.3239 0.1897 -0.0000 -0.0000 -0.0000 -0.0000 -0.3212 0.2313 -0.3254 0.0631 219. (0.00006) RY*(11) C 9 s( 19.45%)p 1.32( 25.59%)d 2.83( 54.96%) 220. (0.00003) RY*(12) C 9 s( 20.23%)p 1.03( 20.83%)d 2.91( 58.94%) 221. (0.00003) RY*(13) C 9 s( 21.06%)p 1.08( 22.66%)d 2.67( 56.28%) 222. (0.00003) RY*(14) C 9 s( 15.94%)p 3.73( 59.55%)d 1.54( 24.51%) 223. (0.00001) RY*(15) C 9 s( 0.34%)p99.99( 63.18%)d99.99( 36.48%) 224. (0.00002) RY*(16) C 9 s( 14.99%)p 2.35( 35.25%)d 3.32( 49.75%) 225. (0.00000) RY*(17) C 9 s( 0.00%)p 1.00( 24.33%)d 3.11( 75.67%) 226. (0.00000) RY*(18) C 9 s( 0.00%)p 1.00( 3.16%)d30.69( 96.84%) 227. (0.00000) RY*(19) C 9 s( 91.29%)p 0.05( 4.34%)d 0.05( 4.37%) 228. (0.00000) RY*(20) C 9 s( 0.00%)p 1.00( 97.91%)d 0.02( 2.09%) 229. (0.00000) RY*(21) C 9 s( 0.00%)p 1.00( 38.93%)d 1.57( 61.07%) 230. (0.00000) RY*(22) C 9 s( 0.59%)p10.43( 6.19%)d99.99( 93.22%) 231. (0.00105) RY*( 1) H 10 s( 98.54%)p 0.01( 1.46%) -0.0014 0.9927 0.0019 -0.1078 -0.0550 0.0000 232. (0.00020) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 233. (0.00015) RY*( 3) H 10 s( 87.92%)p 0.14( 12.08%) 0.0064 -0.0154 0.9375 0.0502 -0.3440 0.0000 234. (0.00006) RY*( 4) H 10 s( 7.87%)p11.71( 92.13%) 235. (0.00004) RY*( 5) H 10 s( 5.72%)p16.48( 94.28%) 236. (0.00056) RY*( 1) H 11 s( 98.85%)p 0.01( 1.15%) 0.0027 0.9942 0.0060 -0.0866 -0.0632 0.0000 237. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 238. (0.00016) RY*( 3) H 11 s( 93.40%)p 0.07( 6.60%) 0.0043 -0.0314 0.9659 -0.1335 -0.2195 0.0000 239. (0.00004) RY*( 4) H 11 s( 5.10%)p18.61( 94.90%) 240. (0.00005) RY*( 5) H 11 s( 2.69%)p36.11( 97.31%) 241. (0.00050) RY*( 1) H 12 s( 97.94%)p 0.02( 2.06%) 0.0033 0.9896 0.0105 -0.1429 0.0147 0.0000 242. (0.00021) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 243. (0.00015) RY*( 3) H 12 s( 95.07%)p 0.05( 4.93%) 0.0037 -0.0425 0.9741 -0.2206 0.0244 0.0000 244. (0.00005) RY*( 4) H 12 s( 0.01%)p 1.00( 99.99%) 245. (0.00003) RY*( 5) H 12 s( 7.03%)p13.23( 92.97%) 246. (0.00058) RY*( 1) H 13 s( 98.96%)p 0.01( 1.04%) 0.0026 0.9948 0.0055 -0.0618 0.0809 0.0000 247. (0.00020) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 248. (0.00016) RY*( 3) H 13 s( 93.38%)p 0.07( 6.62%) 0.0043 -0.0301 0.9659 -0.0763 0.2457 0.0000 249. (0.00005) RY*( 4) H 13 s( 0.11%)p99.99( 99.89%) 250. (0.00004) RY*( 5) H 13 s( 7.59%)p12.18( 92.41%) 251. (0.00066) RY*( 1) H 14 s( 99.96%)p 0.00( 0.04%) -0.0018 0.9998 0.0009 -0.0198 0.0008 0.0000 252. (0.00019) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 253. (0.00016) RY*( 3) H 14 s( 88.81%)p 0.13( 11.19%) 0.0062 0.0029 0.9424 0.2003 0.2680 0.0000 254. (0.00006) RY*( 4) H 14 s( 4.72%)p20.17( 95.28%) 255. (0.00003) RY*( 5) H 14 s( 6.55%)p14.27( 93.45%) 256. (0.00221) RY*( 1) H 15 s( 99.97%)p 0.00( 0.03%) 0.0037 0.9998 -0.0011 -0.0171 -0.0066 0.0000 257. (0.00018) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 258. (0.00012) RY*( 3) H 15 s( 89.64%)p 0.12( 10.36%) 0.0037 0.0069 0.9468 0.3032 0.1078 0.0000 259. (0.00006) RY*( 4) H 15 s( 1.07%)p92.56( 98.93%) 260. (0.00007) RY*( 5) H 15 s( 9.35%)p 9.70( 90.65%) 261. (0.00115) RY*( 1) H 16 s( 99.03%)p 0.01( 0.97%) -0.0038 0.9951 0.0015 0.0974 -0.0153 0.0000 262. (0.00019) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 263. (0.00012) RY*( 3) H 16 s( 65.39%)p 0.53( 34.61%) 0.0070 -0.0310 0.8080 0.2188 -0.5461 0.0000 264. (0.00008) RY*( 4) H 16 s( 29.94%)p 2.34( 70.06%) 265. (0.00004) RY*( 5) H 16 s( 5.68%)p16.60( 94.32%) 266. (0.00099) RY*( 1) H 17 s( 95.74%)p 0.04( 4.26%) -0.0035 0.9785 0.0003 -0.2001 -0.0505 0.0000 267. (0.00012) RY*( 2) H 17 s( 47.90%)p 1.09( 52.10%) 0.0034 -0.0845 0.6869 -0.5343 0.4853 0.0000 268. (0.00010) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 269. (0.00008) RY*( 4) H 17 s( 43.28%)p 1.31( 56.72%) 270. (0.00003) RY*( 5) H 17 s( 13.10%)p 6.63( 86.90%) 271. (0.00092) RY*( 1) H 18 s( 96.85%)p 0.03( 3.15%) -0.0035 0.9841 0.0066 -0.1633 0.0094 -0.0692 272. (0.00013) RY*( 2) H 18 s( 46.95%)p 1.13( 53.05%) -0.0000 -0.0943 0.6787 -0.6659 -0.0860 0.2823 273. (0.00009) RY*( 3) H 18 s( 0.19%)p99.99( 99.81%) 274. (0.00006) RY*( 4) H 18 s( 47.33%)p 1.11( 52.67%) 275. (0.00004) RY*( 5) H 18 s( 8.71%)p10.48( 91.29%) 276. (0.00092) RY*( 1) H 19 s( 96.85%)p 0.03( 3.15%) -0.0035 0.9841 0.0066 -0.1633 0.0094 0.0692 277. (0.00013) RY*( 2) H 19 s( 46.95%)p 1.13( 53.05%) -0.0000 -0.0943 0.6787 -0.6659 -0.0860 -0.2823 278. (0.00009) RY*( 3) H 19 s( 0.19%)p99.99( 99.81%) 279. (0.00006) RY*( 4) H 19 s( 47.33%)p 1.11( 52.67%) 280. (0.00004) RY*( 5) H 19 s( 8.71%)p10.48( 91.29%) 281. (0.00863) BD*( 1) C 1 - C 2 ( 49.81%) 0.7058* C 1 s( 30.59%)p 2.27( 69.32%)d 0.00( 0.10%) 0.0003 0.5524 0.0261 0.0014 -0.0000 -0.8320 0.0160 0.0135 -0.0020 0.0192 0.0069 -0.0008 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0007 -0.0004 -0.0000 -0.0000 0.0000 -0.0000 0.0269 -0.0011 -0.0159 0.0002 ( 50.19%) -0.7084* C 2 s( 33.32%)p 2.00( 66.61%)d 0.00( 0.08%) -0.0001 0.5771 -0.0127 -0.0022 -0.0011 0.8154 -0.0132 0.0137 -0.0028 -0.0199 0.0221 0.0024 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0042 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 0.0161 0.0054 -0.0197 0.0077 282. (0.00738) BD*( 1) C 1 - H 17 ( 39.88%) 0.6315* C 1 s( 23.79%)p 3.20( 76.13%)d 0.00( 0.08%) 0.0000 -0.4877 0.0084 0.0017 0.0001 -0.3416 0.0121 -0.0040 0.0007 -0.8027 -0.0121 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0027 0.0000 0.0000 -0.0000 0.0000 0.0190 0.0026 0.0148 0.0008 ( 60.12%) -0.7754* H 17 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0015 -0.0003 0.0066 0.0146 -0.0000 283. (0.01133) BD*( 1) C 1 - H 18 ( 39.67%) 0.6298* C 1 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) 0.0001 -0.4779 0.0081 -0.0002 -0.0001 -0.3067 0.0100 -0.0020 0.0009 0.4207 0.0074 0.0019 -0.0006 -0.7066 -0.0061 -0.0036 -0.0006 0.0074 0.0007 -0.0123 -0.0012 0.0228 -0.0008 0.0038 0.0009 -0.0142 -0.0018 ( 60.33%) -0.7767* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0016 0.0000 0.0064 -0.0075 0.0121 284. (0.01133) BD*( 1) C 1 - H 19 ( 39.67%) 0.6298* C 1 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) 0.0001 -0.4779 0.0081 -0.0002 -0.0001 -0.3067 0.0100 -0.0020 0.0009 0.4207 0.0074 0.0019 -0.0006 0.7066 0.0061 0.0036 0.0006 0.0074 0.0007 0.0123 0.0012 -0.0228 0.0008 0.0038 0.0009 -0.0142 -0.0018 ( 60.33%) -0.7767* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0016 0.0000 0.0064 -0.0075 -0.0121 285. (0.01331) BD*( 1) C 2 - C 3 ( 50.54%) 0.7109* C 2 s( 39.50%)p 1.53( 60.38%)d 0.00( 0.12%) 0.0001 0.6283 -0.0151 0.0007 0.0009 -0.4287 0.0135 -0.0053 0.0006 0.6477 -0.0129 0.0065 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0013 -0.0215 0.0051 ( 49.46%) -0.7033* C 3 s( 39.39%)p 1.54( 60.54%)d 0.00( 0.08%) 0.0001 0.6270 -0.0274 0.0004 -0.0004 0.4170 -0.0278 -0.0017 -0.0004 -0.6561 0.0120 0.0082 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.0108 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0033 -0.0194 0.0011 286. (0.09330) BD*( 2) C 2 - C 3 ( 51.27%) 0.7161* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9993 0.0248 -0.0149 0.0042 0.0000 -0.0000 -0.0133 -0.0002 0.0192 0.0022 -0.0000 0.0000 0.0000 0.0000 ( 48.73%) -0.6980* 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 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9993 0.0224 0.0237 0.0035 0.0000 -0.0000 0.0092 0.0019 -0.0170 -0.0053 -0.0000 -0.0000 0.0000 -0.0000 287. (0.02088) BD*( 1) C 2 - H 16 ( 40.73%) 0.6382* C 2 s( 27.18%)p 2.68( 72.75%)d 0.00( 0.07%) -0.0003 0.5207 0.0253 0.0013 0.0001 -0.3867 -0.0072 -0.0050 0.0017 -0.7601 -0.0044 0.0050 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 0.0224 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0085 -0.0050 -0.0085 -0.0035 ( 59.27%) -0.7699* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0030 0.0005 0.0111 0.0178 -0.0000 288. (0.02519) BD*( 1) C 3 - C 4 ( 51.15%) 0.7152* C 3 s( 34.17%)p 1.92( 65.75%)d 0.00( 0.08%) 0.0000 0.5846 -0.0035 0.0022 0.0010 -0.8094 -0.0008 0.0114 0.0006 0.0443 -0.0128 0.0009 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0028 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0183 0.0074 -0.0203 0.0030 ( 48.85%) -0.6989* C 4 s( 32.45%)p 2.08( 67.50%)d 0.00( 0.05%) 0.0000 0.5696 0.0004 -0.0011 -0.0005 0.8168 0.0081 0.0055 -0.0022 -0.0879 -0.0073 -0.0017 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0094 0.0138 -0.0142 -0.0015 289. (0.01880) BD*( 1) C 3 - H 15 ( 40.37%) 0.6354* C 3 s( 26.45%)p 2.78( 73.47%)d 0.00( 0.07%) 0.0004 -0.5135 -0.0289 0.0027 0.0004 -0.4119 -0.0027 0.0029 0.0025 -0.7516 -0.0052 0.0097 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0145 -0.0075 -0.0000 -0.0000 -0.0000 -0.0000 0.0109 0.0042 0.0180 -0.0040 ( 59.63%) -0.7722* H 15 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0040 -0.0006 0.0093 0.0137 -0.0000 290. (0.02160) BD*( 1) C 4 - C 5 ( 48.92%) 0.6995* C 4 s( 33.53%)p 1.98( 66.40%)d 0.00( 0.07%) -0.0000 -0.5791 0.0010 0.0001 -0.0001 0.3234 0.0151 0.0025 0.0001 -0.7477 0.0105 -0.0054 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0072 0.0109 -0.0000 -0.0000 -0.0000 -0.0000 0.0082 0.0100 0.0179 0.0012 ( 51.08%) -0.7147* C 5 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) -0.0001 -0.5982 0.0008 -0.0003 -0.0020 -0.3453 0.0271 0.0044 0.0014 0.7217 0.0019 -0.0143 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0093 0.0088 -0.0000 -0.0000 -0.0000 -0.0000 0.0152 0.0056 0.0252 -0.0037 291. (0.36869) BD*( 2) C 4 - C 5 ( 50.20%) 0.7085* C 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0033 -0.0137 0.0032 0.0000 0.0000 -0.0116 -0.0033 0.0087 0.0064 0.0000 0.0000 0.0000 0.0000 ( 49.80%) -0.7057* 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0142 0.0194 0.0033 0.0000 0.0000 -0.0014 -0.0004 -0.0168 -0.0037 0.0000 0.0000 0.0000 0.0000 292. (0.02594) BD*( 1) C 4 - C 9 ( 49.00%) 0.7000* C 4 s( 33.93%)p 1.95( 66.01%)d 0.00( 0.06%) 0.0000 -0.5825 0.0017 -0.0009 -0.0002 0.4768 0.0105 0.0033 -0.0002 0.6576 -0.0139 0.0050 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0098 -0.0138 -0.0000 -0.0000 -0.0000 -0.0000 0.0027 0.0048 0.0157 0.0021 ( 51.00%) -0.7142* C 9 s( 35.55%)p 1.81( 64.35%)d 0.00( 0.11%) -0.0001 -0.5962 0.0015 -0.0005 -0.0020 -0.5115 0.0239 0.0073 0.0006 -0.6172 -0.0104 0.0127 -0.0026 -0.0000 -0.0000 -0.0000 -0.0000 -0.0158 -0.0104 -0.0000 -0.0000 -0.0000 -0.0000 0.0091 0.0009 0.0249 -0.0035 293. (0.01485) BD*( 1) C 5 - C 6 ( 49.83%) 0.7059* C 5 s( 36.06%)p 1.77( 63.83%)d 0.00( 0.11%) -0.0000 -0.6002 0.0188 0.0003 0.0000 0.7885 -0.0134 -0.0110 0.0008 -0.1203 0.0424 -0.0027 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0017 0.0044 -0.0000 -0.0000 -0.0000 -0.0000 -0.0171 -0.0099 0.0249 -0.0045 ( 50.17%) -0.7083* C 6 s( 35.80%)p 1.79( 64.08%)d 0.00( 0.11%) -0.0001 -0.5983 0.0110 0.0003 -0.0003 -0.7958 0.0236 -0.0118 -0.0010 0.0725 0.0384 0.0062 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0091 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0158 -0.0102 0.0259 -0.0051 294. (0.01463) BD*( 1) C 5 - H 14 ( 39.87%) 0.6314* C 5 s( 28.02%)p 2.57( 71.93%)d 0.00( 0.04%) 0.0004 -0.5291 -0.0161 0.0003 0.0019 -0.5062 -0.0108 0.0019 0.0022 -0.6804 -0.0053 -0.0012 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0148 -0.0102 -0.0000 -0.0000 -0.0000 -0.0000 0.0019 0.0044 0.0090 0.0033 ( 60.13%) -0.7754* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0008 0.0124 0.0165 -0.0000 295. (0.01638) BD*( 1) C 6 - C 7 ( 49.91%) 0.7065* C 6 s( 35.82%)p 1.79( 64.07%)d 0.00( 0.11%) -0.0001 -0.5984 0.0127 0.0001 0.0002 0.5060 -0.0440 0.0031 -0.0010 0.6184 0.0089 0.0125 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0153 -0.0102 -0.0000 -0.0000 -0.0000 -0.0000 0.0100 0.0006 0.0256 -0.0051 ( 50.09%) -0.7077* C 7 s( 35.74%)p 1.79( 64.15%)d 0.00( 0.11%) -0.0001 -0.5977 0.0120 0.0005 -0.0001 -0.4571 -0.0204 0.0113 -0.0020 -0.6560 0.0407 0.0061 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0179 -0.0095 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0045 0.0261 -0.0053 296. (0.33418) BD*( 2) C 6 - C 7 ( 50.33%) 0.7094* C 6 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0175 -0.0158 0.0020 0.0000 0.0000 0.0003 -0.0033 -0.0153 -0.0057 0.0000 0.0000 0.0000 0.0000 ( 49.67%) -0.7048* C 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0199 0.0161 0.0018 0.0000 0.0000 0.0148 0.0045 0.0039 0.0046 0.0000 0.0000 0.0000 0.0000 297. (0.01408) BD*( 1) C 6 - H 13 ( 39.71%) 0.6302* C 6 s( 28.25%)p 2.54( 71.70%)d 0.00( 0.04%) 0.0004 -0.5312 -0.0198 -0.0002 0.0001 0.3273 0.0057 -0.0009 -0.0005 -0.7808 -0.0155 0.0014 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0118 0.0070 -0.0000 -0.0000 -0.0000 -0.0000 0.0120 0.0069 0.0065 0.0044 ( 60.29%) -0.7765* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 -0.0077 0.0190 -0.0000 298. (0.01654) BD*( 1) C 7 - C 8 ( 50.08%) 0.7077* C 7 s( 35.57%)p 1.81( 64.32%)d 0.00( 0.11%) 0.0000 0.5963 -0.0115 -0.0003 0.0003 0.2911 0.0294 -0.0095 0.0018 -0.7458 0.0349 0.0086 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.0082 -0.0262 0.0053 ( 49.92%) -0.7065* C 8 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0001 0.5976 -0.0128 -0.0004 -0.0003 -0.3454 0.0447 -0.0001 0.0016 0.7212 -0.0018 0.0129 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.0055 -0.0255 0.0045 299. (0.01402) BD*( 1) C 7 - H 12 ( 39.72%) 0.6302* C 7 s( 28.57%)p 2.50( 71.39%)d 0.00( 0.04%) -0.0004 0.5341 0.0195 0.0007 -0.0004 -0.8390 -0.0152 -0.0012 0.0021 0.0988 0.0016 0.0001 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0039 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0162 0.0098 -0.0064 -0.0046 ( 60.28%) -0.7764* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 0.0206 -0.0025 -0.0000 300. (0.01486) BD*( 1) C 8 - C 9 ( 50.24%) 0.7088* C 8 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 0.5997 -0.0108 -0.0004 0.0005 0.7892 -0.0136 0.0130 0.0017 -0.1188 0.0427 0.0036 0.0015 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0181 0.0098 -0.0258 0.0044 ( 49.76%) -0.7054* C 9 s( 36.18%)p 1.76( 63.71%)d 0.00( 0.11%) 0.0000 0.6012 -0.0187 -0.0006 -0.0003 -0.7933 0.0229 0.0098 -0.0004 0.0764 0.0367 -0.0054 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0143 0.0109 -0.0249 0.0043 301. (0.30931) BD*( 2) C 8 - C 9 ( 50.09%) 0.7077* C 8 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0195 -0.0176 0.0026 0.0000 0.0000 0.0139 0.0064 0.0072 0.0003 0.0000 0.0000 0.0000 0.0000 ( 49.91%) -0.7065* C 9 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0130 0.0211 0.0020 0.0000 0.0000 -0.0108 -0.0068 0.0107 0.0014 0.0000 0.0000 0.0000 0.0000 302. (0.01410) BD*( 1) C 8 - H 11 ( 39.75%) 0.6305* C 8 s( 28.17%)p 2.55( 71.79%)d 0.00( 0.04%) -0.0004 0.5304 0.0197 0.0006 -0.0002 -0.5046 -0.0092 0.0011 0.0008 -0.6804 -0.0134 0.0010 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0156 0.0099 -0.0000 -0.0000 -0.0000 -0.0000 -0.0052 -0.0029 -0.0066 -0.0044 ( 60.25%) -0.7762* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0009 0.0119 0.0168 -0.0000 303. (0.01509) BD*( 1) C 9 - H 10 ( 39.90%) 0.6317* C 9 s( 28.14%)p 2.55( 71.82%)d 0.00( 0.04%) -0.0004 0.5302 0.0164 -0.0001 -0.0016 0.3261 0.0077 -0.0022 -0.0014 -0.7821 -0.0084 -0.0009 0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0120 -0.0069 -0.0000 -0.0000 -0.0000 -0.0000 -0.0082 -0.0090 -0.0086 -0.0037 ( 60.10%) -0.7752* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0007 -0.0076 0.0195 -0.0000 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 90.0 178.7 -- -- -- 90.0 0.4 1.7 5. BD ( 1) C 2 - C 3 90.0 123.3 -- -- -- 90.0 301.2 2.1 6. BD ( 2) C 2 - C 3 90.0 123.3 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 175.6 90.0 177.9 2.3 90.0 353.4 2.2 11. BD ( 2) C 4 - C 5 90.0 114.4 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 173.0 90.0 174.1 1.1 90.0 351.4 1.6 15. BD ( 1) C 6 - C 7 90.0 232.9 90.0 234.1 1.2 -- -- -- 16. BD ( 2) C 6 - C 7 90.0 232.9 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 7 - C 8 90.0 293.6 -- -- -- 90.0 112.2 1.4 20. BD ( 1) C 8 - C 9 90.0 353.1 90.0 354.9 1.8 90.0 171.8 1.2 21. BD ( 2) C 8 - C 9 90.0 353.1 0.0 0.0 90.0 0.0 0.0 90.0 291. BD*( 2) C 4 - C 5 90.0 114.4 0.0 0.0 90.0 0.0 0.0 90.0 296. BD*( 2) C 6 - C 7 90.0 232.9 0.0 0.0 90.0 0.0 0.0 90.0 301. BD*( 2) C 8 - C 9 90.0 353.1 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 / 77. RY*( 1) C 3 2.06 1.72 0.053 1. BD ( 1) C 1 - C 2 / 80. RY*( 4) C 3 0.81 2.12 0.037 1. BD ( 1) C 1 - C 2 /285. BD*( 1) C 2 - C 3 2.71 1.30 0.053 1. BD ( 1) C 1 - C 2 /288. BD*( 1) C 3 - C 4 4.24 1.12 0.062 2. BD ( 1) C 1 - H 17 / 56. RY*( 2) C 2 0.85 1.73 0.034 2. BD ( 1) C 1 - H 17 /287. BD*( 1) C 2 - H 16 3.78 0.93 0.053 3. BD ( 1) C 1 - H 18 / 57. RY*( 3) C 2 0.64 1.29 0.026 3. BD ( 1) C 1 - H 18 /285. BD*( 1) C 2 - C 3 1.73 1.16 0.040 3. BD ( 1) C 1 - H 18 /286. BD*( 2) C 2 - C 3 3.81 0.55 0.042 4. BD ( 1) C 1 - H 19 / 57. RY*( 3) C 2 0.64 1.29 0.026 4. BD ( 1) C 1 - H 19 /285. BD*( 1) C 2 - C 3 1.73 1.16 0.040 4. BD ( 1) C 1 - H 19 /286. BD*( 2) C 2 - C 3 3.81 0.55 0.042 5. BD ( 1) C 2 - C 3 / 33. RY*( 1) C 1 1.02 1.48 0.035 5. BD ( 1) C 2 - C 3 / 35. RY*( 3) C 1 0.76 2.62 0.040 5. BD ( 1) C 2 - C 3 / 99. RY*( 1) C 4 0.50 2.07 0.029 5. BD ( 1) C 2 - C 3 /100. RY*( 2) C 4 2.52 2.05 0.064 5. BD ( 1) C 2 - C 3 /281. BD*( 1) C 1 - C 2 1.91 1.17 0.042 5. BD ( 1) C 2 - C 3 /287. BD*( 1) C 2 - H 16 1.26 1.17 0.034 5. BD ( 1) C 2 - C 3 /288. BD*( 1) C 3 - C 4 3.50 1.23 0.059 5. BD ( 1) C 2 - C 3 /289. BD*( 1) C 3 - H 15 1.43 1.17 0.036 5. BD ( 1) C 2 - C 3 /290. BD*( 1) C 4 - C 5 1.81 1.31 0.044 6. BD ( 2) C 2 - C 3 / 34. RY*( 2) C 1 0.67 1.45 0.028 6. BD ( 2) C 2 - C 3 /103. RY*( 5) C 4 1.06 1.49 0.036 6. BD ( 2) C 2 - C 3 /283. BD*( 1) C 1 - H 18 2.99 0.66 0.040 6. BD ( 2) C 2 - C 3 /284. BD*( 1) C 1 - H 19 2.99 0.66 0.040 6. BD ( 2) C 2 - C 3 /291. BD*( 2) C 4 - C 5 12.37 0.30 0.059 7. BD ( 1) C 2 - H 16 / 33. RY*( 1) C 1 1.06 1.25 0.033 7. BD ( 1) C 2 - H 16 / 73. RY*( 19) C 2 0.53 20.12 0.093 7. BD ( 1) C 2 - H 16 / 77. RY*( 1) C 3 1.03 1.59 0.036 7. BD ( 1) C 2 - H 16 / 78. RY*( 2) C 3 2.39 1.78 0.059 7. BD ( 1) C 2 - H 16 / 80. RY*( 4) C 3 0.68 2.00 0.033 7. BD ( 1) C 2 - H 16 /282. BD*( 1) C 1 - H 17 2.20 0.91 0.040 7. BD ( 1) C 2 - H 16 /285. BD*( 1) C 2 - C 3 0.95 1.17 0.030 7. BD ( 1) C 2 - H 16 /289. BD*( 1) C 3 - H 15 5.41 0.94 0.064 8. BD ( 1) C 3 - C 4 / 55. RY*( 1) C 2 1.52 1.79 0.047 8. BD ( 1) C 3 - C 4 / 56. RY*( 2) C 2 0.62 1.88 0.031 8. BD ( 1) C 3 - C 4 / 59. RY*( 5) C 2 0.62 3.35 0.041 8. BD ( 1) C 3 - C 4 /121. RY*( 1) C 5 1.59 1.95 0.050 8. BD ( 1) C 3 - C 4 /209. RY*( 1) C 9 1.12 1.99 0.042 8. BD ( 1) C 3 - C 4 /281. BD*( 1) C 1 - C 2 3.12 1.08 0.052 8. BD ( 1) C 3 - C 4 /285. BD*( 1) C 2 - C 3 3.57 1.31 0.061 8. BD ( 1) C 3 - C 4 /290. BD*( 1) C 4 - C 5 2.39 1.21 0.048 8. BD ( 1) C 3 - C 4 /292. BD*( 1) C 4 - C 9 2.64 1.21 0.051 8. BD ( 1) C 3 - C 4 /293. BD*( 1) C 5 - C 6 2.32 1.23 0.048 8. BD ( 1) C 3 - C 4 /300. BD*( 1) C 8 - C 9 2.05 1.23 0.045 9. BD ( 1) C 3 - H 15 / 55. RY*( 1) C 2 1.05 1.64 0.037 9. BD ( 1) C 3 - H 15 / 56. RY*( 2) C 2 0.77 1.73 0.033 9. BD ( 1) C 3 - H 15 / 99. RY*( 1) C 4 1.16 1.83 0.041 9. BD ( 1) C 3 - H 15 /105. RY*( 7) C 4 0.54 2.45 0.033 9. BD ( 1) C 3 - H 15 /285. BD*( 1) C 2 - C 3 1.37 1.17 0.036 9. BD ( 1) C 3 - H 15 /287. BD*( 1) C 2 - H 16 5.40 0.93 0.063 9. BD ( 1) C 3 - H 15 /292. BD*( 1) C 4 - C 9 4.57 1.07 0.062 10. BD ( 1) C 4 - C 5 / 77. RY*( 1) C 3 1.15 1.77 0.040 10. BD ( 1) C 4 - C 5 / 78. RY*( 2) C 3 0.82 1.96 0.036 10. BD ( 1) C 4 - C 5 /143. RY*( 1) C 6 1.48 1.94 0.048 10. BD ( 1) C 4 - C 5 /144. RY*( 2) C 6 1.40 2.01 0.048 10. BD ( 1) C 4 - C 5 /209. RY*( 1) C 9 1.03 2.03 0.041 10. BD ( 1) C 4 - C 5 /285. BD*( 1) C 2 - C 3 2.04 1.35 0.047 10. BD ( 1) C 4 - C 5 /288. BD*( 1) C 3 - C 4 2.27 1.17 0.046 10. BD ( 1) C 4 - C 5 /292. BD*( 1) C 4 - C 9 3.51 1.25 0.059 10. BD ( 1) C 4 - C 5 /293. BD*( 1) C 5 - C 6 2.94 1.26 0.055 10. BD ( 1) C 4 - C 5 /294. BD*( 1) C 5 - H 14 0.97 1.12 0.029 10. BD ( 1) C 4 - C 5 /297. BD*( 1) C 6 - H 13 2.23 1.12 0.045 10. BD ( 1) C 4 - C 5 /303. BD*( 1) C 9 - H 10 2.64 1.12 0.049 11. BD ( 2) C 4 - C 5 / 79. RY*( 3) C 3 1.01 1.26 0.035 11. BD ( 2) C 4 - C 5 /145. RY*( 3) C 6 0.92 0.71 0.025 11. BD ( 2) C 4 - C 5 /211. RY*( 3) C 9 1.51 0.74 0.033 11. BD ( 2) C 4 - C 5 /286. BD*( 2) C 2 - C 3 14.10 0.30 0.062 11. BD ( 2) C 4 - C 5 /296. BD*( 2) C 6 - C 7 21.17 0.28 0.069 11. BD ( 2) C 4 - C 5 /301. BD*( 2) C 8 - C 9 18.98 0.28 0.066 12. BD ( 1) C 4 - C 9 / 77. RY*( 1) C 3 0.79 1.77 0.033 12. BD ( 1) C 4 - C 9 / 78. RY*( 2) C 3 0.62 1.96 0.031 12. BD ( 1) C 4 - C 9 / 81. RY*( 5) C 3 0.51 3.03 0.036 12. BD ( 1) C 4 - C 9 /121. RY*( 1) C 5 1.02 1.99 0.040 12. BD ( 1) C 4 - C 9 /187. RY*( 1) C 8 1.45 1.93 0.048 12. BD ( 1) C 4 - C 9 /188. RY*( 2) C 8 1.40 2.02 0.048 12. BD ( 1) C 4 - C 9 /288. BD*( 1) C 3 - C 4 2.66 1.17 0.050 12. BD ( 1) C 4 - C 9 /289. BD*( 1) C 3 - H 15 1.42 1.11 0.036 12. BD ( 1) C 4 - C 9 /290. BD*( 1) C 4 - C 5 3.55 1.25 0.060 12. BD ( 1) C 4 - C 9 /294. BD*( 1) C 5 - H 14 2.49 1.12 0.047 12. BD ( 1) C 4 - C 9 /300. BD*( 1) C 8 - C 9 3.12 1.27 0.056 12. BD ( 1) C 4 - C 9 /302. BD*( 1) C 8 - H 11 2.24 1.12 0.045 12. BD ( 1) C 4 - C 9 /303. BD*( 1) C 9 - H 10 1.00 1.12 0.030 13. BD ( 1) C 5 - C 6 /100. RY*( 2) C 4 2.29 2.00 0.061 13. BD ( 1) C 5 - C 6 /165. RY*( 1) C 7 1.20 1.98 0.044 13. BD ( 1) C 5 - C 6 /166. RY*( 2) C 7 1.33 2.03 0.047 13. BD ( 1) C 5 - C 6 /288. BD*( 1) C 3 - C 4 3.41 1.18 0.057 13. BD ( 1) C 5 - C 6 /290. BD*( 1) C 4 - C 5 3.24 1.26 0.057 13. BD ( 1) C 5 - C 6 /294. BD*( 1) C 5 - H 14 1.02 1.13 0.030 13. BD ( 1) C 5 - C 6 /295. BD*( 1) C 6 - C 7 2.85 1.27 0.054 13. BD ( 1) C 5 - C 6 /297. BD*( 1) C 6 - H 13 0.98 1.13 0.030 13. BD ( 1) C 5 - C 6 /299. BD*( 1) C 7 - H 12 2.52 1.13 0.048 14. BD ( 1) C 5 - H 14 / 99. RY*( 1) C 4 1.78 1.84 0.051 14. BD ( 1) C 5 - H 14 /143. RY*( 1) C 6 1.27 1.76 0.042 14. BD ( 1) C 5 - H 14 /290. BD*( 1) C 4 - C 5 0.66 1.08 0.024 14. BD ( 1) C 5 - H 14 /292. BD*( 1) C 4 - C 9 4.39 1.08 0.061 14. BD ( 1) C 5 - H 14 /293. BD*( 1) C 5 - C 6 0.64 1.09 0.024 14. BD ( 1) C 5 - H 14 /295. BD*( 1) C 6 - C 7 3.81 1.09 0.058 14. BD ( 1) C 5 - H 14 /297. BD*( 1) C 6 - H 13 0.51 0.95 0.020 15. BD ( 1) C 6 - C 7 /121. RY*( 1) C 5 0.98 2.00 0.040 15. BD ( 1) C 6 - C 7 /122. RY*( 2) C 5 1.79 1.85 0.052 15. BD ( 1) C 6 - C 7 /187. RY*( 1) C 8 1.28 1.95 0.045 15. BD ( 1) C 6 - C 7 /188. RY*( 2) C 8 1.33 2.03 0.047 15. BD ( 1) C 6 - C 7 /293. BD*( 1) C 5 - C 6 2.87 1.27 0.054 15. BD ( 1) C 6 - C 7 /294. BD*( 1) C 5 - H 14 2.58 1.13 0.048 15. BD ( 1) C 6 - C 7 /297. BD*( 1) C 6 - H 13 1.00 1.13 0.030 15. BD ( 1) C 6 - C 7 /298. BD*( 1) C 7 - C 8 2.72 1.27 0.052 15. BD ( 1) C 6 - C 7 /299. BD*( 1) C 7 - H 12 1.00 1.13 0.030 15. BD ( 1) C 6 - C 7 /302. BD*( 1) C 8 - H 11 2.54 1.13 0.048 16. BD ( 2) C 6 - C 7 /123. RY*( 3) C 5 1.34 0.70 0.030 16. BD ( 2) C 6 - C 7 /189. RY*( 3) C 8 1.41 0.70 0.031 16. BD ( 2) C 6 - C 7 /291. BD*( 2) C 4 - C 5 19.51 0.29 0.067 16. BD ( 2) C 6 - C 7 /301. BD*( 2) C 8 - C 9 20.07 0.28 0.068 17. BD ( 1) C 6 - H 13 /121. RY*( 1) C 5 1.50 1.82 0.047 17. BD ( 1) C 6 - H 13 /125. RY*( 5) C 5 0.51 2.50 0.032 17. BD ( 1) C 6 - H 13 /165. RY*( 1) C 7 1.46 1.80 0.046 17. BD ( 1) C 6 - H 13 /290. BD*( 1) C 4 - C 5 3.98 1.08 0.059 17. BD ( 1) C 6 - H 13 /293. BD*( 1) C 5 - C 6 0.62 1.09 0.023 17. BD ( 1) C 6 - H 13 /295. BD*( 1) C 6 - C 7 0.59 1.09 0.023 17. BD ( 1) C 6 - H 13 /298. BD*( 1) C 7 - C 8 3.75 1.09 0.057 18. BD ( 1) C 7 - C 8 /143. RY*( 1) C 6 1.25 1.95 0.044 18. BD ( 1) C 7 - C 8 /144. RY*( 2) C 6 1.35 2.02 0.047 18. BD ( 1) C 7 - C 8 /209. RY*( 1) C 9 1.16 2.04 0.043 18. BD ( 1) C 7 - C 8 /210. RY*( 2) C 9 1.60 2.07 0.051 18. BD ( 1) C 7 - C 8 /295. BD*( 1) C 6 - C 7 2.74 1.27 0.053 18. BD ( 1) C 7 - C 8 /297. BD*( 1) C 6 - H 13 2.61 1.13 0.049 18. BD ( 1) C 7 - C 8 /299. BD*( 1) C 7 - H 12 0.96 1.13 0.030 18. BD ( 1) C 7 - C 8 /300. BD*( 1) C 8 - C 9 2.84 1.28 0.054 18. BD ( 1) C 7 - C 8 /302. BD*( 1) C 8 - H 11 0.96 1.13 0.029 18. BD ( 1) C 7 - C 8 /303. BD*( 1) C 9 - H 10 2.52 1.13 0.048 19. BD ( 1) C 7 - H 12 /143. RY*( 1) C 6 1.53 1.77 0.047 19. BD ( 1) C 7 - H 12 /187. RY*( 1) C 8 1.51 1.76 0.046 19. BD ( 1) C 7 - H 12 /293. BD*( 1) C 5 - C 6 3.78 1.09 0.057 19. BD ( 1) C 7 - H 12 /295. BD*( 1) C 6 - C 7 0.62 1.09 0.023 19. BD ( 1) C 7 - H 12 /298. BD*( 1) C 7 - C 8 0.58 1.09 0.022 19. BD ( 1) C 7 - H 12 /300. BD*( 1) C 8 - C 9 3.77 1.10 0.058 20. BD ( 1) C 8 - C 9 / 99. RY*( 1) C 4 2.32 2.02 0.061 20. BD ( 1) C 8 - C 9 /165. RY*( 1) C 7 1.23 1.98 0.044 20. BD ( 1) C 8 - C 9 /166. RY*( 2) C 7 1.30 2.03 0.046 20. BD ( 1) C 8 - C 9 /288. BD*( 1) C 3 - C 4 3.65 1.18 0.059 20. BD ( 1) C 8 - C 9 /292. BD*( 1) C 4 - C 9 3.41 1.26 0.059 20. BD ( 1) C 8 - C 9 /298. BD*( 1) C 7 - C 8 2.81 1.27 0.053 20. BD ( 1) C 8 - C 9 /299. BD*( 1) C 7 - H 12 2.43 1.14 0.047 20. BD ( 1) C 8 - C 9 /302. BD*( 1) C 8 - H 11 0.97 1.13 0.030 20. BD ( 1) C 8 - C 9 /303. BD*( 1) C 9 - H 10 1.10 1.13 0.032 21. BD ( 2) C 8 - C 9 /106. RY*( 8) C 4 0.56 2.94 0.039 21. BD ( 2) C 8 - C 9 /167. RY*( 3) C 7 1.25 0.68 0.028 21. BD ( 2) C 8 - C 9 /291. BD*( 2) C 4 - C 5 19.78 0.29 0.068 21. BD ( 2) C 8 - C 9 /296. BD*( 2) C 6 - C 7 19.40 0.28 0.066 22. BD ( 1) C 8 - H 11 /165. RY*( 1) C 7 1.46 1.80 0.046 22. BD ( 1) C 8 - H 11 /209. RY*( 1) C 9 1.55 1.86 0.048 22. BD ( 1) C 8 - H 11 /213. RY*( 5) C 9 0.53 2.41 0.032 22. BD ( 1) C 8 - H 11 /292. BD*( 1) C 4 - C 9 4.02 1.08 0.059 22. BD ( 1) C 8 - H 11 /295. BD*( 1) C 6 - C 7 3.72 1.09 0.057 22. BD ( 1) C 8 - H 11 /298. BD*( 1) C 7 - C 8 0.54 1.08 0.022 22. BD ( 1) C 8 - H 11 /300. BD*( 1) C 8 - C 9 0.62 1.10 0.023 22. BD ( 1) C 8 - H 11 /303. BD*( 1) C 9 - H 10 0.52 0.95 0.020 23. BD ( 1) C 9 - H 10 / 99. RY*( 1) C 4 1.12 1.84 0.041 23. BD ( 1) C 9 - H 10 /100. RY*( 2) C 4 0.81 1.82 0.034 23. BD ( 1) C 9 - H 10 /102. RY*( 4) C 4 0.96 3.12 0.049 23. BD ( 1) C 9 - H 10 /187. RY*( 1) C 8 1.29 1.76 0.043 23. BD ( 1) C 9 - H 10 /290. BD*( 1) C 4 - C 5 4.24 1.08 0.060 23. BD ( 1) C 9 - H 10 /292. BD*( 1) C 4 - C 9 0.71 1.08 0.025 23. BD ( 1) C 9 - H 10 /298. BD*( 1) C 7 - C 8 3.93 1.08 0.058 23. BD ( 1) C 9 - H 10 /300. BD*( 1) C 8 - C 9 0.69 1.10 0.025 23. BD ( 1) C 9 - H 10 /302. BD*( 1) C 8 - H 11 0.53 0.95 0.020 24. CR ( 1) C 1 /285. BD*( 1) C 2 - C 3 0.64 10.69 0.074 25. CR ( 1) C 2 / 35. RY*( 3) C 1 0.55 11.91 0.072 25. CR ( 1) C 2 / 78. RY*( 2) C 3 2.52 11.31 0.151 25. CR ( 1) C 2 /285. BD*( 1) C 2 - C 3 0.79 10.70 0.082 25. CR ( 1) C 2 /288. BD*( 1) C 3 - C 4 1.25 10.52 0.103 26. CR ( 1) C 3 / 56. RY*( 2) C 2 2.49 11.25 0.149 26. CR ( 1) C 3 / 99. RY*( 1) C 4 0.97 11.35 0.094 26. CR ( 1) C 3 /281. BD*( 1) C 1 - C 2 1.00 10.45 0.091 26. CR ( 1) C 3 /285. BD*( 1) C 2 - C 3 0.77 10.69 0.081 26. CR ( 1) C 3 /287. BD*( 1) C 2 - H 16 0.51 10.45 0.065 26. CR ( 1) C 3 /290. BD*( 1) C 4 - C 5 0.56 10.59 0.069 26. CR ( 1) C 3 /292. BD*( 1) C 4 - C 9 0.80 10.59 0.083 27. CR ( 1) C 4 / 78. RY*( 2) C 3 0.51 11.31 0.068 27. CR ( 1) C 4 / 80. RY*( 4) C 3 0.51 11.52 0.069 27. CR ( 1) C 4 /122. RY*( 2) C 5 1.38 11.19 0.111 27. CR ( 1) C 4 /210. RY*( 2) C 9 1.17 11.41 0.103 27. CR ( 1) C 4 /285. BD*( 1) C 2 - C 3 0.74 10.70 0.080 27. CR ( 1) C 4 /293. BD*( 1) C 5 - C 6 0.71 10.61 0.078 27. CR ( 1) C 4 /300. BD*( 1) C 8 - C 9 0.67 10.62 0.076 28. CR ( 1) C 5 / 99. RY*( 1) C 4 1.59 11.35 0.120 28. CR ( 1) C 5 /100. RY*( 2) C 4 0.62 11.33 0.075 28. CR ( 1) C 5 /144. RY*( 2) C 6 1.63 11.35 0.121 28. CR ( 1) C 5 /288. BD*( 1) C 3 - C 4 0.82 10.51 0.083 28. CR ( 1) C 5 /292. BD*( 1) C 4 - C 9 0.79 10.59 0.082 28. CR ( 1) C 5 /295. BD*( 1) C 6 - C 7 0.74 10.60 0.079 29. CR ( 1) C 6 /122. RY*( 2) C 5 1.28 11.18 0.107 29. CR ( 1) C 6 /166. RY*( 2) C 7 1.49 11.36 0.116 29. CR ( 1) C 6 /290. BD*( 1) C 4 - C 5 0.78 10.59 0.082 29. CR ( 1) C 6 /298. BD*( 1) C 7 - C 8 0.69 10.60 0.076 30. CR ( 1) C 7 /144. RY*( 2) C 6 1.40 11.35 0.113 30. CR ( 1) C 7 /188. RY*( 2) C 8 1.37 11.37 0.112 30. CR ( 1) C 7 /293. BD*( 1) C 5 - C 6 0.72 10.60 0.078 30. CR ( 1) C 7 /300. BD*( 1) C 8 - C 9 0.72 10.61 0.078 31. CR ( 1) C 8 /166. RY*( 2) C 7 1.48 11.36 0.116 31. CR ( 1) C 8 /210. RY*( 2) C 9 1.40 11.40 0.113 31. CR ( 1) C 8 /292. BD*( 1) C 4 - C 9 0.80 10.59 0.083 31. CR ( 1) C 8 /295. BD*( 1) C 6 - C 7 0.68 10.61 0.076 32. CR ( 1) C 9 /100. RY*( 2) C 4 2.24 11.33 0.142 32. CR ( 1) C 9 /188. RY*( 2) C 8 1.65 11.36 0.122 32. CR ( 1) C 9 /288. BD*( 1) C 3 - C 4 0.92 10.51 0.088 32. CR ( 1) C 9 /290. BD*( 1) C 4 - C 5 0.74 10.59 0.079 32. CR ( 1) C 9 /298. BD*( 1) C 7 - C 8 0.77 10.60 0.081 291. BD*( 2) C 4 - C 5 /104. RY*( 6) C 4 0.72 1.62 0.071 291. BD*( 2) C 4 - C 5 /123. RY*( 3) C 5 3.13 0.41 0.074 291. BD*( 2) C 4 - C 5 /211. RY*( 3) C 9 0.63 0.46 0.035 291. BD*( 2) C 4 - C 5 /286. BD*( 2) C 2 - C 3 72.54 0.02 0.063 296. BD*( 2) C 6 - C 7 /145. RY*( 3) C 6 2.53 0.43 0.072 296. BD*( 2) C 6 - C 7 /157. RY*( 15) C 6 0.76 0.41 0.039 296. BD*( 2) C 6 - C 7 /167. RY*( 3) C 7 2.62 0.40 0.071 296. BD*( 2) C 6 - C 7 /184. RY*( 20) C 7 0.61 0.37 0.033 301. BD*( 2) C 8 - C 9 /189. RY*( 3) C 8 1.80 0.42 0.062 301. BD*( 2) C 8 - C 9 /211. RY*( 3) C 9 1.50 0.46 0.060 301. BD*( 2) C 8 - C 9 /286. BD*( 2) C 2 - C 3 0.98 0.02 0.008 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H10) 1. BD ( 1) C 1 - C 2 1.98609 -0.63531 288(v),285(g),77(v),80(v) 2. BD ( 1) C 1 - H 17 1.98881 -0.50287 287(v),56(v) 3. BD ( 1) C 1 - H 18 1.97695 -0.49910 286(v),285(v),57(v) 4. BD ( 1) C 1 - H 19 1.97695 -0.49910 286(v),285(v),57(v) 5. BD ( 1) C 2 - C 3 1.98281 -0.74102 288(g),100(v),281(g),290(v) 289(g),287(g),33(v),35(v) 99(v) 6. BD ( 2) C 2 - C 3 1.91390 -0.26715 291(v),283(v),284(v),103(v) 34(v) 7. BD ( 1) C 2 - H 16 1.97245 -0.50961 289(v),78(v),282(v),33(v) 77(v),285(g),80(v),73(g) 8. BD ( 1) C 3 - C 4 1.97420 -0.64828 285(g),281(v),292(g),290(g) 293(v),300(v),121(v),55(v) 209(v),59(v),56(v) 9. BD ( 1) C 3 - H 15 1.97436 -0.50225 287(v),292(v),285(g),99(v) 55(v),56(v),105(v) 10. BD ( 1) C 4 - C 5 1.97302 -0.68428 292(g),293(g),303(v),288(g) 297(v),285(v),143(v),144(v) 77(v),209(v),294(g),78(v) 11. BD ( 2) C 4 - C 5 1.63137 -0.24376 296(v),301(v),286(v),211(v) 79(v),145(v) 12. BD ( 1) C 4 - C 9 1.97169 -0.68443 290(g),300(g),288(g),294(v) 302(v),187(v),289(v),188(v) 121(v),303(g),77(v),78(v) 81(v) 13. BD ( 1) C 5 - C 6 1.97849 -0.69595 288(v),290(g),295(g),299(v) 100(v),166(v),165(v),294(g) 297(g) 14. BD ( 1) C 5 - H 14 1.97884 -0.51133 292(v),295(v),99(v),143(v) 290(g),293(g),297(v) 15. BD ( 1) C 6 - C 7 1.97864 -0.69576 293(g),298(g),294(v),302(v) 122(v),188(v),187(v),297(g) 299(g),121(v) 16. BD ( 2) C 6 - C 7 1.66802 -0.24895 301(v),291(v),189(v),123(v) 17. BD ( 1) C 6 - H 13 1.97922 -0.51305 290(v),298(v),121(v),165(v) 293(g),295(g),125(v) 18. BD ( 1) C 7 - C 8 1.97867 -0.69339 300(g),295(g),297(v),303(v) 210(v),144(v),143(v),209(v) 299(g),302(g) 19. BD ( 1) C 7 - H 12 1.97977 -0.51390 293(v),300(v),143(v),187(v) 295(g),298(g) 20. BD ( 1) C 8 - C 9 1.97843 -0.69768 288(v),292(g),298(g),299(v) 99(v),166(v),165(v),303(g) 302(g) 21. BD ( 2) C 8 - C 9 1.68530 -0.25007 291(v),296(v),167(v),106(v) 22. BD ( 1) C 8 - H 11 1.97933 -0.51284 292(v),295(v),209(v),165(v) 300(g),298(g),213(v),303(v) 23. BD ( 1) C 9 - H 10 1.97814 -0.51256 290(v),298(v),187(v),99(v) 102(v),100(v),292(g),300(g) 302(v) 24. CR ( 1) C 1 1.99934 -10.02766 285(v) 25. CR ( 1) C 2 1.99910 -10.03262 78(v),288(v),285(g),35(v) 26. CR ( 1) C 3 1.99900 -10.02328 56(v),281(v),99(v),292(v) 285(g),290(v),287(v) 27. CR ( 1) C 4 1.99900 -10.03565 122(v),210(v),285(v),293(v) 300(v),80(v),78(v) 28. CR ( 1) C 5 1.99908 -10.02483 144(v),99(v),288(v),292(v) 295(v),100(v) 29. CR ( 1) C 6 1.99915 -10.02692 166(v),122(v),290(v),298(v) 30. CR ( 1) C 7 1.99915 -10.02677 144(v),188(v),293(v),300(v) 31. CR ( 1) C 8 1.99916 -10.02780 166(v),210(v),292(v),295(v) 32. CR ( 1) C 9 1.99906 -10.02467 100(v),188(v),288(v),298(v) 290(v) 33. RY*( 1) C 1 0.00308 0.74076 34. RY*( 2) C 1 0.00082 1.18195 35. RY*( 3) C 1 0.00069 1.87536 36. RY*( 4) C 1 0.00026 1.00310 37. RY*( 5) C 1 0.00016 0.90995 38. RY*( 6) C 1 0.00004 0.96756 39. RY*( 7) C 1 0.00000 0.96359 40. RY*( 8) C 1 0.00000 1.05035 41. RY*( 9) C 1 0.00000 3.03519 42. RY*( 10) C 1 0.00000 22.76806 43. RY*( 11) C 1 0.00000 0.39980 44. RY*( 12) C 1 0.00001 0.33537 45. RY*( 13) C 1 0.00000 2.86288 46. RY*( 14) C 1 0.00001 1.40788 47. RY*( 15) C 1 0.00000 2.79393 48. RY*( 16) C 1 0.00000 2.98119 49. RY*( 17) C 1 0.00000 1.68867 50. RY*( 18) C 1 0.00000 2.81637 51. RY*( 19) C 1 0.00000 2.18880 52. RY*( 20) C 1 0.00001 3.28618 53. RY*( 21) C 1 0.00000 1.69838 54. RY*( 22) C 1 0.00000 3.18212 55. RY*( 1) C 2 0.00410 1.14084 56. RY*( 2) C 2 0.00179 1.22991 57. RY*( 3) C 2 0.00140 0.79206 58. RY*( 4) C 2 0.00058 1.50398 59. RY*( 5) C 2 0.00047 2.70622 60. RY*( 6) C 2 0.00018 1.03373 61. RY*( 7) C 2 0.00012 2.03558 62. RY*( 8) C 2 0.00010 2.87848 63. RY*( 9) C 2 0.00008 2.28255 64. RY*( 10) C 2 0.00006 0.56760 65. RY*( 11) C 2 0.00005 2.97681 66. RY*( 12) C 2 0.00003 2.49158 67. RY*( 13) C 2 0.00002 2.78800 68. RY*( 14) C 2 0.00000 2.42601 69. RY*( 15) C 2 0.00000 1.69413 70. RY*( 16) C 2 0.00000 1.17461 71. RY*( 17) C 2 0.00000 1.70166 72. RY*( 18) C 2 0.00000 2.47068 73. RY*( 19) C 2 0.00000 19.60624 74. RY*( 20) C 2 0.00000 2.83255 75. RY*( 21) C 2 0.00000 2.29119 76. RY*( 22) C 2 0.00000 3.36725 77. RY*( 1) C 3 0.00697 1.08311 78. RY*( 2) C 3 0.00355 1.27239 79. RY*( 3) C 3 0.00096 1.02036 80. RY*( 4) C 3 0.00071 1.48607 81. RY*( 5) C 3 0.00045 2.34616 82. RY*( 6) C 3 0.00031 2.10427 83. RY*( 7) C 3 0.00019 1.29708 84. RY*( 8) C 3 0.00018 1.00228 85. RY*( 9) C 3 0.00013 2.02126 86. RY*( 10) C 3 0.00009 0.97056 87. RY*( 11) C 3 0.00008 2.74567 88. RY*( 12) C 3 0.00005 2.62381 89. RY*( 13) C 3 0.00002 1.95833 90. RY*( 14) C 3 0.00002 1.59330 91. RY*( 15) C 3 0.00000 2.06967 92. RY*( 16) C 3 0.00000 2.71262 93. RY*( 17) C 3 0.00000 0.48432 94. RY*( 18) C 3 0.00000 3.15521 95. RY*( 19) C 3 0.00000 2.84636 96. RY*( 20) C 3 0.00000 21.22186 97. RY*( 21) C 3 0.00000 3.45669 98. RY*( 22) C 3 0.00000 3.56217 99. RY*( 1) C 4 0.00774 1.32515 100. RY*( 2) C 4 0.00538 1.30641 101. RY*( 3) C 4 0.00102 2.21178 102. RY*( 4) C 4 0.00091 2.60360 103. RY*( 5) C 4 0.00078 1.22013 104. RY*( 6) C 4 0.00051 1.65253 105. RY*( 7) C 4 0.00041 1.94418 106. RY*( 8) C 4 0.00038 2.69230 107. RY*( 9) C 4 0.00023 1.39967 108. RY*( 10) C 4 0.00012 4.04747 109. RY*( 11) C 4 0.00009 2.98342 110. RY*( 12) C 4 0.00007 2.11216 111. RY*( 13) C 4 0.00005 3.73041 112. RY*( 14) C 4 0.00004 3.15466 113. RY*( 15) C 4 0.00004 2.39715 114. RY*( 16) C 4 0.00002 1.86557 115. RY*( 17) C 4 0.00000 1.47956 116. RY*( 18) C 4 0.00000 17.01804 117. RY*( 19) C 4 0.00000 0.51250 118. RY*( 20) C 4 0.00000 2.84049 119. RY*( 21) C 4 0.00000 2.55606 120. RY*( 22) C 4 0.00000 3.47895 121. RY*( 1) C 5 0.00620 1.30247 122. RY*( 2) C 5 0.00212 1.15467 123. RY*( 3) C 5 0.00090 0.44662 124. RY*( 4) C 5 0.00089 1.71146 125. RY*( 5) C 5 0.00058 1.98521 126. RY*( 6) C 5 0.00040 2.73819 127. RY*( 7) C 5 0.00025 1.82813 128. RY*( 8) C 5 0.00016 0.91033 129. RY*( 9) C 5 0.00015 2.71696 130. RY*( 10) C 5 0.00006 2.46231 131. RY*( 11) C 5 0.00003 2.96518 132. RY*( 12) C 5 0.00004 2.92747 133. RY*( 13) C 5 0.00001 2.14042 134. RY*( 14) C 5 0.00001 2.84536 135. RY*( 15) C 5 0.00000 2.85883 136. RY*( 16) C 5 0.00000 2.48350 137. RY*( 17) C 5 0.00001 2.11675 138. RY*( 18) C 5 0.00000 2.50651 139. RY*( 19) C 5 0.00001 2.68541 140. RY*( 20) C 5 0.00000 18.13546 141. RY*( 21) C 5 0.00000 0.51777 142. RY*( 22) C 5 0.00000 3.38696 143. RY*( 1) C 6 0.00656 1.25205 144. RY*( 2) C 6 0.00222 1.32603 145. RY*( 3) C 6 0.00088 0.46404 146. RY*( 4) C 6 0.00069 1.78102 147. RY*( 5) C 6 0.00056 1.75817 148. RY*( 6) C 6 0.00040 2.99587 149. RY*( 7) C 6 0.00017 2.32357 150. RY*( 8) C 6 0.00011 1.93033 151. RY*( 9) C 6 0.00006 1.66175 152. RY*( 10) C 6 0.00004 2.91237 153. RY*( 11) C 6 0.00001 2.89156 154. RY*( 12) C 6 0.00002 1.92396 155. RY*( 13) C 6 0.00001 2.36785 156. RY*( 14) C 6 0.00002 2.50103 157. RY*( 15) C 6 0.00000 0.44727 158. RY*( 16) C 6 0.00001 1.47050 159. RY*( 17) C 6 0.00001 1.36543 160. RY*( 18) C 6 0.00000 2.83951 161. RY*( 19) C 6 0.00000 2.79543 162. RY*( 20) C 6 0.00000 20.12655 163. RY*( 21) C 6 0.00000 1.51758 164. RY*( 22) C 6 0.00000 3.35708 165. RY*( 1) C 7 0.00645 1.28454 166. RY*( 2) C 7 0.00217 1.33638 167. RY*( 3) C 7 0.00121 0.43461 168. RY*( 4) C 7 0.00071 1.83013 169. RY*( 5) C 7 0.00068 1.38935 170. RY*( 6) C 7 0.00036 3.07716 171. RY*( 7) C 7 0.00018 2.01279 172. RY*( 8) C 7 0.00012 1.61634 173. RY*( 9) C 7 0.00006 2.59162 174. RY*( 10) C 7 0.00005 2.07152 175. RY*( 11) C 7 0.00003 2.80289 176. RY*( 12) C 7 0.00000 2.79365 177. RY*( 13) C 7 0.00000 2.20994 178. RY*( 14) C 7 0.00000 20.28674 179. RY*( 15) C 7 0.00000 1.30885 180. RY*( 16) C 7 0.00000 2.93434 181. RY*( 17) C 7 0.00001 2.93450 182. RY*( 18) C 7 0.00000 1.40756 183. RY*( 19) C 7 0.00000 2.78891 184. RY*( 20) C 7 0.00000 0.40338 185. RY*( 21) C 7 0.00001 1.16117 186. RY*( 22) C 7 0.00000 3.36220 187. RY*( 1) C 8 0.00650 1.24946 188. RY*( 2) C 8 0.00221 1.33843 189. RY*( 3) C 8 0.00085 0.45481 190. RY*( 4) C 8 0.00075 1.81580 191. RY*( 5) C 8 0.00056 1.74730 192. RY*( 6) C 8 0.00042 2.78036 193. RY*( 7) C 8 0.00018 2.31471 194. RY*( 8) C 8 0.00011 1.79847 195. RY*( 9) C 8 0.00006 1.25675 196. RY*( 10) C 8 0.00004 3.18129 197. RY*( 11) C 8 0.00005 1.33440 198. RY*( 12) C 8 0.00001 4.92927 199. RY*( 13) C 8 0.00002 2.49264 200. RY*( 14) C 8 0.00002 2.56914 201. RY*( 15) C 8 0.00002 2.86739 202. RY*( 16) C 8 0.00000 16.94490 203. RY*( 17) C 8 0.00000 1.73540 204. RY*( 18) C 8 0.00000 2.67037 205. RY*( 19) C 8 0.00000 1.78355 206. RY*( 20) C 8 0.00000 0.66327 207. RY*( 21) C 8 0.00000 2.74567 208. RY*( 22) C 8 0.00000 3.38381 209. RY*( 1) C 9 0.00571 1.34253 210. RY*( 2) C 9 0.00214 1.37285 211. RY*( 3) C 9 0.00087 0.49609 212. RY*( 4) C 9 0.00085 1.67173 213. RY*( 5) C 9 0.00056 1.90167 214. RY*( 6) C 9 0.00037 2.77862 215. RY*( 7) C 9 0.00024 0.94800 216. RY*( 8) C 9 0.00022 1.34893 217. RY*( 9) C 9 0.00015 0.87513 218. RY*( 10) C 9 0.00015 2.59797 219. RY*( 11) C 9 0.00006 2.46843 220. RY*( 12) C 9 0.00003 2.89842 221. RY*( 13) C 9 0.00003 3.00152 222. RY*( 14) C 9 0.00003 3.10369 223. RY*( 15) C 9 0.00001 2.37981 224. RY*( 16) C 9 0.00002 2.30234 225. RY*( 17) C 9 0.00000 1.25844 226. RY*( 18) C 9 0.00000 2.93664 227. RY*( 19) C 9 0.00000 19.66764 228. RY*( 20) C 9 0.00000 2.85963 229. RY*( 21) C 9 0.00000 1.29158 230. RY*( 22) C 9 0.00000 3.46031 231. RY*( 1) H 10 0.00105 1.32215 232. RY*( 2) H 10 0.00020 1.94511 233. RY*( 3) H 10 0.00015 2.08387 234. RY*( 4) H 10 0.00006 2.63491 235. RY*( 5) H 10 0.00004 2.62449 236. RY*( 1) H 11 0.00056 1.16258 237. RY*( 2) H 11 0.00020 1.91978 238. RY*( 3) H 11 0.00016 2.14707 239. RY*( 4) H 11 0.00004 2.63435 240. RY*( 5) H 11 0.00005 2.60826 241. RY*( 1) H 12 0.00050 1.15643 242. RY*( 2) H 12 0.00021 1.92065 243. RY*( 3) H 12 0.00015 2.13348 244. RY*( 4) H 12 0.00005 2.55182 245. RY*( 5) H 12 0.00003 2.65925 246. RY*( 1) H 13 0.00058 1.14430 247. RY*( 2) H 13 0.00020 1.92001 248. RY*( 3) H 13 0.00016 2.13309 249. RY*( 4) H 13 0.00005 2.55807 250. RY*( 5) H 13 0.00004 2.68168 251. RY*( 1) H 14 0.00066 1.38791 252. RY*( 2) H 14 0.00019 1.93946 253. RY*( 3) H 14 0.00016 1.98782 254. RY*( 4) H 14 0.00006 2.62232 255. RY*( 5) H 14 0.00003 2.58642 256. RY*( 1) H 15 0.00221 0.48563 257. RY*( 2) H 15 0.00018 1.93110 258. RY*( 3) H 15 0.00012 2.35550 259. RY*( 4) H 15 0.00006 2.87331 260. RY*( 5) H 15 0.00007 2.63891 261. RY*( 1) H 16 0.00115 1.15602 262. RY*( 2) H 16 0.00019 1.92836 263. RY*( 3) H 16 0.00012 2.26074 264. RY*( 4) H 16 0.00008 2.36882 265. RY*( 5) H 16 0.00004 2.64613 266. RY*( 1) H 17 0.00099 0.93746 267. RY*( 2) H 17 0.00012 2.02253 268. RY*( 3) H 17 0.00010 1.92312 269. RY*( 4) H 17 0.00008 2.25820 270. RY*( 5) H 17 0.00003 2.46241 271. RY*( 1) H 18 0.00092 0.67246 272. RY*( 2) H 18 0.00013 2.02391 273. RY*( 3) H 18 0.00009 1.94243 274. RY*( 4) H 18 0.00006 2.15369 275. RY*( 5) H 18 0.00004 2.77181 276. RY*( 1) H 19 0.00092 0.67246 277. RY*( 2) H 19 0.00013 2.02391 278. RY*( 3) H 19 0.00009 1.94243 279. RY*( 4) H 19 0.00006 2.15369 280. RY*( 5) H 19 0.00004 2.77181 281. BD*( 1) C 1 - C 2 0.00863 0.42782 282. BD*( 1) C 1 - H 17 0.00738 0.39551 283. BD*( 1) C 1 - H 18 0.01133 0.38816 284. BD*( 1) C 1 - H 19 0.01133 0.38816 285. BD*( 1) C 2 - C 3 0.01331 0.66491 286. BD*( 2) C 2 - C 3 0.09330 0.05217 287. BD*( 1) C 2 - H 16 0.02088 0.42816 288. BD*( 1) C 3 - C 4 0.02519 0.48618 289. BD*( 1) C 3 - H 15 0.01880 0.42920 290. BD*( 1) C 4 - C 5 0.02160 0.56628 291. BD*( 2) C 4 - C 5 0.36869 0.03627 301(v),296(v),286(v),123(g) 104(g),211(v) 292. BD*( 1) C 4 - C 9 0.02594 0.56511 293. BD*( 1) C 5 - C 6 0.01485 0.57818 294. BD*( 1) C 5 - H 14 0.01463 0.43447 295. BD*( 1) C 6 - C 7 0.01638 0.57774 296. BD*( 2) C 6 - C 7 0.33418 0.03299 301(v),291(v),167(g),145(g) 157(g),184(g) 297. BD*( 1) C 6 - H 13 0.01408 0.43641 298. BD*( 1) C 7 - C 8 0.01654 0.57205 299. BD*( 1) C 7 - H 12 0.01402 0.43782 300. BD*( 1) C 8 - C 9 0.01486 0.58453 301. BD*( 2) C 8 - C 9 0.30931 0.03484 291(v),296(v),189(g),211(g) 286(r) 302. BD*( 1) C 8 - H 11 0.01410 0.43624 303. BD*( 1) C 9 - H 10 0.01509 0.43639 ------------------------------- Total Lewis 62.47746 ( 97.6210%) Valence non-Lewis 1.40443 ( 2.1944%) Rydberg non-Lewis 0.11811 ( 0.1845%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\SP\RB3LYP\6-311+G(2d,p)\C9H10\ESSELMAN\20-Aug-202 5\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C9H10 trans beta-methylstyrene Cs\\0,1\C\C,1,1.496822493\C,2,1.33522659,1,124.620 0996\C,3,1.469550673,2,127.7428528,1,180.,0\C,4,1.401150893,3,118.7926 734,2,180.,0\C,5,1.390096674,4,121.3932704,3,180.,0\C,6,1.389690567,5, 120.0934177,4,0.,0\C,7,1.393839012,6,119.3133777,5,0.,0\C,4,1.40313785 1,5,117.7035102,6,0.,0\H,9,1.083067944,4,119.9711152,5,180.,0\H,8,1.08 390317,9,119.5924888,4,180.,0\H,7,1.083382497,6,120.401622,5,180.,0\H, 6,1.083769854,7,120.1464026,8,180.,0\H,5,1.084704782,6,119.5803943,7,1 80.,0\H,3,1.088394931,4,114.5588057,5,0.,0\H,2,1.087053728,1,115.72315 91,3,180.,0\H,1,1.091644338,2,111.617125,3,0.,0\H,1,1.095246463,2,111. 1284862,3,120.79976,0\H,1,1.095246463,2,111.1284862,3,-120.79976,0\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-349.069674\RMSD=4.190e-09\Dipole =-0.0966861,0.,-0.1790368\Quadrupole=2.411324,-5.2480991,2.8367751,0., 0.5202745,0.\PG=CS [SG(C9H8),X(H2)]\\@ The archive entry for this job was punched. AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 5 minutes 57.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.8 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 20 20:20:22 2025.