Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146434/Gau-2718480.inp" -scrdir="/scratch/webmo-1704971/146434/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2718481. 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 3-Aug-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=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; ------------------ C8H8O acetophenone ------------------ 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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51602 B2 1.49927 B3 1.39932 B4 1.38651 B5 1.39366 B6 1.39074 B7 1.39829 B8 1.08239 B9 1.08339 B10 1.08368 B11 1.08349 B12 1.08241 B13 1.21573 B14 1.08778 B15 1.09309 B16 1.09309 A1 119.00472 A2 118.47057 A3 120.50981 A4 120.04738 A5 119.95594 A6 119.01745 A7 120.35189 A8 119.89894 A9 120.05619 A10 120.01016 A11 121.17441 A12 120.3802 A13 108.68394 A14 110.95782 A15 110.95782 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -59.65767 D14 59.65767 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 1.516016 3 6 0 1.311227 0.000000 2.242982 4 6 0 1.298182 0.000000 3.642241 5 6 0 2.486108 0.000000 4.357260 6 6 0 3.706106 0.000000 3.683544 7 6 0 3.731525 0.000000 2.293040 8 6 0 2.540265 0.000000 1.576133 9 1 0 2.575559 0.000000 0.494321 10 1 0 4.678513 0.000000 1.766791 11 1 0 4.634663 0.000000 4.242253 12 1 0 2.465279 0.000000 5.440552 13 1 0 0.340541 0.000000 4.146755 14 8 0 -1.048795 0.000000 2.130853 15 1 0 -1.030457 0.000000 -0.348468 16 1 0 0.515661 0.880953 -0.390977 17 1 0 0.515661 -0.880953 -0.390977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516016 0.000000 3 C 2.598131 1.499265 0.000000 4 C 3.866678 2.491206 1.399320 0.000000 5 C 5.016617 3.775368 2.418784 1.386514 0.000000 6 C 5.225296 4.293414 2.794757 2.408279 1.393661 7 C 4.379762 3.811568 2.420816 2.782356 2.410824 8 C 2.989505 2.540976 1.398293 2.410721 2.781655 9 H 2.622566 2.770805 2.157858 3.397219 3.863975 10 H 5.001003 4.685229 3.400790 3.865741 3.393696 11 H 6.283057 5.377031 3.878442 3.390003 2.151631 12 H 5.973040 4.634607 3.399454 2.143837 1.083492 13 H 4.160715 2.652689 2.136956 1.082409 2.155868 14 O 2.374975 1.215729 2.362685 2.791522 4.177610 15 H 1.087783 2.130291 3.492720 4.620424 5.874530 16 H 1.093091 2.163009 2.889074 4.201817 5.215793 17 H 1.093091 2.163009 2.889074 4.201817 5.215793 6 7 8 9 10 6 C 0.000000 7 C 1.390736 0.000000 8 C 2.408396 1.390345 0.000000 9 H 3.383679 2.138142 1.082388 0.000000 10 H 2.149306 1.083385 2.146732 2.457966 0.000000 11 H 1.083685 2.148275 3.390383 4.276319 2.475850 12 H 2.150983 3.392670 3.865147 4.947460 4.288931 13 H 3.397292 3.864587 3.383324 4.282006 4.947952 14 O 5.001994 4.783071 3.631676 3.976705 5.738868 15 H 6.220302 5.445552 4.056370 3.703193 6.088239 16 H 5.249452 4.280399 2.957131 2.408944 4.770889 17 H 5.249452 4.280399 2.957131 2.408944 4.770889 11 12 13 14 15 11 H 0.000000 12 H 2.478336 0.000000 13 H 4.295183 2.487654 0.000000 14 O 6.062978 4.827300 2.448288 0.000000 15 H 7.291659 6.762612 4.699646 2.479390 0.000000 16 H 6.261715 6.211588 4.625772 3.095680 1.779990 17 H 6.261715 6.211588 4.625772 3.095680 1.779990 16 17 16 H 0.000000 17 H 1.761906 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.706673 2.170468 0.000000 2 6 0 0.270070 1.686241 0.000000 3 6 0 0.000000 0.211501 0.000000 4 6 0 -1.330129 -0.223071 0.000000 5 6 0 -1.628261 -1.577153 -0.000000 6 6 0 -0.600159 -2.518055 -0.000000 7 6 0 0.725626 -2.098005 -0.000000 8 6 0 1.024482 -0.740160 -0.000000 9 1 0 2.060899 -0.428066 -0.000000 10 1 0 1.526784 -2.827299 -0.000000 11 1 0 -0.833013 -3.576427 -0.000000 12 1 0 -2.661460 -1.903427 -0.000000 13 1 0 -2.114093 0.523260 0.000000 14 8 0 -0.647554 2.483714 0.000000 15 1 0 1.707752 3.258250 0.000000 16 1 0 2.241876 1.806700 0.880953 17 1 0 2.241876 1.806700 -0.880953 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7082251 1.2158242 0.9208379 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 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 **** 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 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+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 **** There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.6610987810 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 291 RedAO= T EigKep= 2.39D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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') 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) = -385.011751256 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0042 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11439 -10.26656 -10.19386 -10.19295 -10.19219 Alpha occ. eigenvalues -- -10.18932 -10.18747 -10.18630 -10.17755 -1.04880 Alpha occ. eigenvalues -- -0.87601 -0.78462 -0.76525 -0.74047 -0.64115 Alpha occ. eigenvalues -- -0.62107 -0.56471 -0.52281 -0.47966 -0.47064 Alpha occ. eigenvalues -- -0.45909 -0.45290 -0.43943 -0.42701 -0.40156 Alpha occ. eigenvalues -- -0.39128 -0.37206 -0.36441 -0.35912 -0.27413 Alpha occ. eigenvalues -- -0.27060 -0.26094 Alpha virt. eigenvalues -- -0.07001 -0.02778 -0.00475 0.01086 0.02160 Alpha virt. eigenvalues -- 0.02220 0.03669 0.04017 0.04353 0.05136 Alpha virt. eigenvalues -- 0.06604 0.06699 0.06855 0.08251 0.08450 Alpha virt. eigenvalues -- 0.09913 0.10190 0.11285 0.11537 0.13298 Alpha virt. eigenvalues -- 0.13331 0.14216 0.14379 0.15082 0.16176 Alpha virt. eigenvalues -- 0.16349 0.16588 0.16861 0.17927 0.18773 Alpha virt. eigenvalues -- 0.19341 0.19609 0.20801 0.21093 0.21201 Alpha virt. eigenvalues -- 0.21969 0.22287 0.23138 0.23639 0.24321 Alpha virt. eigenvalues -- 0.24880 0.25277 0.26257 0.27816 0.28289 Alpha virt. eigenvalues -- 0.29709 0.29901 0.31175 0.32040 0.32895 Alpha virt. eigenvalues -- 0.33224 0.35458 0.37793 0.40822 0.41414 Alpha virt. eigenvalues -- 0.43828 0.45932 0.45991 0.47602 0.49875 Alpha virt. eigenvalues -- 0.50282 0.50924 0.51816 0.52000 0.52694 Alpha virt. eigenvalues -- 0.52960 0.54610 0.54615 0.55390 0.58447 Alpha virt. eigenvalues -- 0.59320 0.59787 0.60089 0.61880 0.61939 Alpha virt. eigenvalues -- 0.63256 0.64138 0.64533 0.66121 0.67928 Alpha virt. eigenvalues -- 0.68768 0.69289 0.70324 0.71212 0.72072 Alpha virt. eigenvalues -- 0.74193 0.74649 0.75616 0.77013 0.78207 Alpha virt. eigenvalues -- 0.78768 0.80192 0.81400 0.82641 0.82816 Alpha virt. eigenvalues -- 0.83438 0.84633 0.85289 0.85789 0.89976 Alpha virt. eigenvalues -- 0.96864 0.98800 0.99919 0.99948 1.03708 Alpha virt. eigenvalues -- 1.04971 1.07927 1.10876 1.11238 1.13942 Alpha virt. eigenvalues -- 1.14065 1.14943 1.16024 1.16639 1.20235 Alpha virt. eigenvalues -- 1.20877 1.23138 1.24890 1.27722 1.29607 Alpha virt. eigenvalues -- 1.29835 1.31018 1.32150 1.32794 1.33051 Alpha virt. eigenvalues -- 1.33699 1.35361 1.40117 1.44343 1.47556 Alpha virt. eigenvalues -- 1.49248 1.49539 1.53390 1.55644 1.56588 Alpha virt. eigenvalues -- 1.60949 1.62798 1.63221 1.66745 1.69049 Alpha virt. eigenvalues -- 1.70828 1.73135 1.77214 1.79003 1.80744 Alpha virt. eigenvalues -- 1.84064 1.92310 1.93463 1.96907 1.97755 Alpha virt. eigenvalues -- 2.01608 2.04693 2.15965 2.17633 2.21973 Alpha virt. eigenvalues -- 2.23343 2.24316 2.32578 2.33413 2.34751 Alpha virt. eigenvalues -- 2.37488 2.40159 2.48572 2.55866 2.59775 Alpha virt. eigenvalues -- 2.61700 2.63693 2.64645 2.64650 2.66127 Alpha virt. eigenvalues -- 2.71560 2.73733 2.75005 2.76133 2.76899 Alpha virt. eigenvalues -- 2.79809 2.82660 2.82941 2.83165 2.86715 Alpha virt. eigenvalues -- 2.92653 2.94810 2.98206 3.04086 3.05412 Alpha virt. eigenvalues -- 3.09357 3.09800 3.11965 3.12099 3.17137 Alpha virt. eigenvalues -- 3.19385 3.19815 3.26250 3.27480 3.28042 Alpha virt. eigenvalues -- 3.28635 3.30119 3.32451 3.35390 3.35636 Alpha virt. eigenvalues -- 3.36568 3.38657 3.42571 3.44227 3.46255 Alpha virt. eigenvalues -- 3.46469 3.48052 3.53682 3.54343 3.55777 Alpha virt. eigenvalues -- 3.56660 3.59025 3.60508 3.61203 3.63203 Alpha virt. eigenvalues -- 3.64470 3.66374 3.68693 3.72016 3.74431 Alpha virt. eigenvalues -- 3.75153 3.76719 3.80838 3.86186 3.87870 Alpha virt. eigenvalues -- 3.90874 3.92101 3.93680 3.96605 4.03515 Alpha virt. eigenvalues -- 4.07667 4.09938 4.15475 4.19271 4.29715 Alpha virt. eigenvalues -- 4.38407 4.53070 4.58255 4.65865 4.82069 Alpha virt. eigenvalues -- 4.91338 5.07871 5.29067 5.39801 6.05096 Alpha virt. eigenvalues -- 6.81612 6.87434 7.05246 7.24786 7.29680 Alpha virt. eigenvalues -- 23.66327 23.93230 23.98722 24.00571 24.07838 Alpha virt. eigenvalues -- 24.11516 24.15853 24.18482 50.04865 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.11439 -10.26656 -10.19386 -10.19295 -10.19219 1 1 C 1S -0.00002 0.00079 -0.00042 -0.00019 -0.00001 2 2S 0.00008 0.00058 -0.00021 -0.00012 -0.00001 3 2PX -0.00010 -0.00031 -0.00016 0.00005 -0.00001 4 2PY 0.00008 -0.00006 -0.00014 -0.00022 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00057 0.00075 -0.00138 -0.00044 -0.00002 7 3PX 0.00075 0.00007 0.00173 -0.00006 0.00010 8 3PY -0.00014 -0.00020 0.00099 0.00122 0.00009 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00403 0.00726 0.00001 0.00058 0.00006 11 4PX -0.00089 -0.00089 -0.00040 -0.00146 -0.00032 12 4PY -0.00364 -0.00265 0.00047 0.00366 0.00063 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00599 0.05209 -0.01191 0.02281 0.00440 15 5PX 0.00129 -0.00917 0.00319 -0.00455 -0.00125 16 5PY 0.00015 -0.00427 -0.00065 -0.00227 0.00035 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00003 -0.00008 0.00015 0.00012 0.00003 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 -0.00005 0.00008 -0.00009 -0.00006 -0.00001 22 6D-2 -0.00013 -0.00003 -0.00005 0.00004 0.00002 23 7D 0 0.00016 0.00105 -0.00039 -0.00130 -0.00012 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 -0.00080 -0.00046 -0.00079 0.00006 0.00010 27 7D-2 0.00114 -0.00006 -0.00046 -0.00121 -0.00024 28 2 C 1S 0.00001 0.56304 -0.00032 -0.00105 -0.00002 29 2S -0.00003 0.46298 -0.00023 -0.00098 -0.00001 30 2PX -0.00021 0.00010 0.00015 -0.00009 0.00001 31 2PY 0.00021 0.00020 -0.00021 -0.00030 -0.00002 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00083 0.02341 -0.00068 0.00138 -0.00006 34 3PX -0.00046 -0.00412 -0.00107 0.00004 -0.00008 35 3PY 0.00008 0.00063 0.00056 -0.00066 -0.00002 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.01495 -0.00743 0.01168 0.00131 0.00471 38 4PX -0.01647 -0.01029 -0.00365 0.00264 -0.00039 39 4PY 0.00810 0.00653 -0.00543 -0.00570 -0.00379 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00841 -0.06717 0.01588 -0.04920 0.02589 42 5PX 0.00298 -0.03614 0.00500 -0.01084 -0.00451 43 5PY 0.00033 -0.00101 0.00474 0.00546 -0.00764 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00022 -0.00107 0.00011 -0.00007 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 -0.00004 0.00001 -0.00011 -0.00027 0.00002 49 6D-2 -0.00003 -0.00077 -0.00017 0.00015 -0.00001 50 7D 0 -0.00121 -0.00105 -0.00087 0.00045 -0.00008 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 0.00005 -0.00178 0.00385 0.00199 0.00010 54 7D-2 0.00201 -0.00223 0.00312 -0.00198 -0.00006 55 3 C 1S -0.00001 0.00109 0.17965 0.53276 0.01324 56 2S 0.00005 0.00079 0.14782 0.43826 0.01106 57 2PX 0.00002 0.00010 0.00064 -0.00015 -0.00004 58 2PY 0.00013 0.00060 -0.00043 0.00038 -0.00012 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00028 0.00228 0.00939 0.02271 -0.00109 61 3PX 0.00001 -0.00021 -0.00226 0.00055 0.00030 62 3PY -0.00090 -0.00187 0.00135 -0.00187 0.00127 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00171 -0.00623 -0.00766 -0.01671 -0.00737 65 4PX 0.01748 0.01166 0.00339 -0.00276 -0.00064 66 4PY -0.00509 0.00767 -0.01182 0.00128 -0.00487 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.01460 0.05151 0.04525 0.08985 0.02398 69 5PX 0.01008 0.10940 0.01201 0.00847 -0.00378 70 5PY -0.00125 -0.00396 -0.02393 -0.00366 -0.02517 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00004 -0.00016 -0.00045 -0.00105 0.00002 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 -0.00001 -0.00038 -0.00002 -0.00006 -0.00009 76 6D-2 -0.00012 0.00019 -0.00018 0.00006 0.00005 77 7D 0 0.00005 0.00151 0.00254 0.00096 0.00040 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 0.00155 0.00760 0.00102 0.00305 0.00025 81 7D-2 0.00128 -0.00407 0.00728 -0.00394 -0.00019 82 4 C 1S -0.00001 -0.00006 0.00610 0.02257 0.00172 83 2S 0.00004 0.00004 0.00512 0.01858 0.00150 84 2PX -0.00000 0.00001 0.00043 0.00054 0.00004 85 2PY -0.00001 0.00020 0.00000 0.00034 -0.00023 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00064 -0.00173 -0.00117 0.00188 -0.00083 88 3PX -0.00035 -0.00067 -0.00276 -0.00140 -0.00043 89 3PY -0.00004 -0.00109 0.00013 -0.00140 0.00173 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.00922 0.01301 0.00659 0.00114 -0.00343 92 4PX 0.00501 0.00804 -0.00323 0.00031 -0.00032 93 4PY 0.00399 -0.00209 0.00098 -0.00479 0.00505 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.02725 0.12303 -0.03590 -0.01745 -0.01820 96 5PX 0.00664 0.03027 0.00195 -0.00659 -0.00875 97 5PY 0.00234 0.00904 0.01786 -0.00505 -0.00214 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00001 0.00015 0.00014 -0.00004 0.00015 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 -0.00009 -0.00002 -0.00005 -0.00004 0.00004 103 6D-2 -0.00005 0.00001 -0.00016 0.00006 -0.00012 104 7D 0 -0.00003 -0.00134 -0.00108 0.00073 -0.00082 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 0.00002 0.00080 -0.00427 -0.00231 0.00220 108 7D-2 0.00051 -0.00490 0.00051 -0.00494 0.00066 109 5 C 1S -0.00000 -0.00002 -0.00114 0.00039 0.03305 110 2S 0.00000 0.00001 -0.00074 0.00034 0.02727 111 2PX -0.00002 0.00015 0.00013 0.00012 0.00051 112 2PY 0.00005 0.00008 0.00014 0.00019 -0.00058 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S -0.00005 0.00010 -0.00227 -0.00009 0.00191 115 3PX 0.00006 -0.00078 -0.00141 -0.00078 -0.00172 116 3PY -0.00028 -0.00042 -0.00136 -0.00128 0.00216 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00141 0.00091 -0.00514 0.00122 0.00485 119 4PX -0.00079 -0.00055 -0.00108 -0.00159 0.00260 120 4PY 0.00145 -0.00039 -0.00146 -0.00314 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0.00549 151 5PY 0.00391 152 5PZ 0.02511 153 6D 0 0.00167 154 6D+1 0.00184 155 6D-1 0.00077 156 6D+2 0.00553 157 6D-2 0.00557 158 7D 0 0.00355 159 7D+1 0.02493 160 7D-1 0.00589 161 7D+2 0.02199 162 7D-2 0.01442 163 7 C 1S 1.10325 164 2S 0.88519 165 2PX 0.24076 166 2PY 0.24078 167 2PZ 0.17243 168 3S 0.77842 169 3PX 0.52025 170 3PY 0.52081 171 3PZ 0.42320 172 4S 0.37446 173 4PX 0.18821 174 4PY 0.18664 175 4PZ 0.34514 176 5S 0.10855 177 5PX 0.01244 178 5PY 0.07653 179 5PZ 0.01498 180 6D 0 0.00168 181 6D+1 0.00121 182 6D-1 0.00132 183 6D+2 0.00568 184 6D-2 0.00548 185 7D 0 0.00388 186 7D+1 0.01425 187 7D-1 0.01540 188 7D+2 0.01329 189 7D-2 0.02334 190 8 C 1S 1.10330 191 2S 0.88498 192 2PX 0.23773 193 2PY 0.24511 194 2PZ 0.16902 195 3S 0.78114 196 3PX 0.51257 197 3PY 0.53609 198 3PZ 0.41303 199 4S 0.38545 200 4PX 0.22793 201 4PY 0.16100 202 4PZ 0.34949 203 5S 0.36573 204 5PX 0.05687 205 5PY 0.17480 206 5PZ 0.04751 207 6D 0 0.00166 208 6D+1 0.00076 209 6D-1 0.00184 210 6D+2 0.00540 211 6D-2 0.00549 212 7D 0 0.00388 213 7D+1 0.00711 214 7D-1 0.02668 215 7D+2 0.02810 216 7D-2 0.02004 217 9 H 1S 0.28139 218 2S 0.52236 219 3S 0.07280 220 4PX 0.01681 221 4PY 0.00491 222 4PZ 0.00611 223 10 H 1S 0.28076 224 2S 0.52547 225 3S 0.07832 226 4PX 0.01136 227 4PY 0.00997 228 4PZ 0.00626 229 11 H 1S 0.28069 230 2S 0.52426 231 3S 0.07729 232 4PX 0.00413 233 4PY 0.01733 234 4PZ 0.00597 235 12 H 1S 0.28069 236 2S 0.52465 237 3S 0.07672 238 4PX 0.01671 239 4PY 0.00467 240 4PZ 0.00616 241 13 H 1S 0.27829 242 2S 0.50512 243 3S 0.06051 244 4PX 0.01084 245 4PY 0.01191 246 4PZ 0.00561 247 14 O 1S 1.08395 248 2S 0.90894 249 2PX 0.34705 250 2PY 0.35621 251 2PZ 0.26614 252 3S 1.01504 253 3PX 0.70842 254 3PY 0.72563 255 3PZ 0.56670 256 4S 0.92513 257 4PX 0.45203 258 4PY 0.49927 259 4PZ 0.47761 260 5S 0.06664 261 5PX 0.01015 262 5PY 0.01195 263 5PZ 0.00925 264 6D 0 0.00048 265 6D+1 0.00041 266 6D-1 0.00032 267 6D+2 0.00059 268 6D-2 0.00151 269 7D 0 0.00186 270 7D+1 0.00725 271 7D-1 0.00566 272 7D+2 0.00785 273 7D-2 0.00617 274 15 H 1S 0.27866 275 2S 0.48386 276 3S 0.06107 277 4PX 0.00436 278 4PY 0.01587 279 4PZ 0.00498 280 16 H 1S 0.27600 281 2S 0.49232 282 3S 0.06753 283 4PX 0.00772 284 4PY 0.00586 285 4PZ 0.01149 286 17 H 1S 0.27600 287 2S 0.49232 288 3S 0.06753 289 4PX 0.00772 290 4PY 0.00586 291 4PZ 0.01149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.573744 -0.088576 -0.036812 -0.112692 0.002335 -0.011379 2 C -0.088576 5.628470 -0.519245 -0.131630 0.047344 0.002719 3 C -0.036812 -0.519245 6.278554 0.151262 0.005882 -0.392918 4 C -0.112692 -0.131630 0.151262 6.061975 0.092197 0.147669 5 C 0.002335 0.047344 0.005882 0.092197 5.520281 0.263133 6 C -0.011379 0.002719 -0.392918 0.147669 0.263133 5.157992 7 C -0.001382 0.058363 0.135463 -0.211167 0.222985 0.219951 8 C -0.012887 0.470590 -0.314066 -0.618434 -0.319951 0.344702 9 H -0.016588 0.021002 -0.097267 0.018841 -0.002035 0.024657 10 H 0.001803 -0.000910 0.029869 -0.002743 0.019182 -0.071254 11 H 0.000158 0.000477 -0.000315 0.024054 -0.074536 0.428946 12 H -0.000062 0.001713 0.022248 -0.072487 0.444641 -0.074471 13 H 0.005502 -0.004468 -0.076587 0.468988 -0.085320 0.029370 14 O -0.010010 0.282850 -0.087351 0.091827 0.049290 -0.006439 15 H 0.437567 -0.047387 -0.004609 -0.000798 0.001576 -0.000404 16 H 0.390730 -0.031870 -0.002254 0.006428 -0.000048 0.000264 17 H 0.390730 -0.031870 -0.002254 0.006428 -0.000048 0.000264 7 8 9 10 11 12 1 C -0.001382 -0.012887 -0.016588 0.001803 0.000158 -0.000062 2 C 0.058363 0.470590 0.021002 -0.000910 0.000477 0.001713 3 C 0.135463 -0.314066 -0.097267 0.029869 -0.000315 0.022248 4 C -0.211167 -0.618434 0.018841 -0.002743 0.024054 -0.072487 5 C 0.222985 -0.319951 -0.002035 0.019182 -0.074536 0.444641 6 C 0.219951 0.344702 0.024657 -0.071254 0.428946 -0.074471 7 C 5.533022 -0.033875 -0.022189 0.411000 -0.070344 0.025790 8 C -0.033875 7.028090 0.399558 -0.049223 0.028333 -0.010230 9 H -0.022189 0.399558 0.586234 -0.005948 -0.000414 0.000116 10 H 0.411000 -0.049223 -0.005948 0.586260 -0.005604 -0.000393 11 H -0.070344 0.028333 -0.000414 -0.005604 0.584891 -0.005642 12 H 0.025790 -0.010230 0.000116 -0.000393 -0.005642 0.583619 13 H -0.008752 0.009967 -0.000378 0.000092 -0.000338 -0.005446 14 O 0.001898 -0.150730 0.000350 0.000022 0.000006 0.000202 15 H 0.000010 -0.006032 0.000130 -0.000001 -0.000000 -0.000000 16 H 0.008400 -0.006547 -0.000844 -0.000004 0.000000 -0.000000 17 H 0.008400 -0.006547 -0.000844 -0.000004 0.000000 -0.000000 13 14 15 16 17 1 C 0.005502 -0.010010 0.437567 0.390730 0.390730 2 C -0.004468 0.282850 -0.047387 -0.031870 -0.031870 3 C -0.076587 -0.087351 -0.004609 -0.002254 -0.002254 4 C 0.468988 0.091827 -0.000798 0.006428 0.006428 5 C -0.085320 0.049290 0.001576 -0.000048 -0.000048 6 C 0.029370 -0.006439 -0.000404 0.000264 0.000264 7 C -0.008752 0.001898 0.000010 0.008400 0.008400 8 C 0.009967 -0.150730 -0.006032 -0.006547 -0.006547 9 H -0.000378 0.000350 0.000130 -0.000844 -0.000844 10 H 0.000092 0.000022 -0.000001 -0.000004 -0.000004 11 H -0.000338 0.000006 -0.000000 0.000000 0.000000 12 H -0.005446 0.000202 -0.000000 -0.000000 -0.000000 13 H 0.531584 0.008069 -0.000023 0.000005 0.000005 14 O 0.008069 8.273430 0.004153 0.002324 0.002324 15 H -0.000023 0.004153 0.507771 -0.021573 -0.021573 16 H 0.000005 0.002324 -0.021573 0.550355 -0.034439 17 H 0.000005 0.002324 -0.021573 -0.034439 0.550355 Mulliken charges: 1 1 C -0.512180 2 C 0.342427 3 C 0.910400 4 C 0.080282 5 C -0.186908 6 C -0.062801 7 C -0.277571 8 C -0.752718 9 H 0.095620 10 H 0.087856 11 H 0.090329 12 H 0.090403 13 H 0.127730 14 O -0.462215 15 H 0.151196 16 H 0.139075 17 H 0.139075 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082835 2 C 0.342427 3 C 0.910400 4 C 0.208012 5 C -0.096505 6 C 0.027528 7 C -0.189715 8 C -0.657098 14 O -0.462215 Electronic spatial extent (au): = 1234.7364 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8866 Y= -2.5894 Z= -0.0000 Tot= 3.2038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8184 YY= -55.3221 ZZ= -55.7927 XY= 5.6748 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1593 YY= -2.3444 ZZ= -2.8149 XY= 5.6748 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5982 YYY= -27.1246 ZZZ= -0.0000 XYY= 11.4287 XXY= -1.6704 XXZ= -0.0000 XZZ= 1.7413 YZZ= 9.4139 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -470.4107 YYYY= -1105.1944 ZZZZ= -70.2982 XXXY= -96.5436 XXXZ= -0.0000 YYYX= -61.7318 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -255.2911 XXZZ= -98.8050 YYZZ= -208.4175 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -34.9571 N-N= 4.016610987810D+02 E-N=-1.699344859738D+03 KE= 3.834017332005D+02 Symmetry A' KE= 3.712614697624D+02 Symmetry A" KE= 1.214026343807D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.114392 29.126627 2 O -10.266562 15.956633 3 O -10.193857 15.949949 4 O -10.192946 15.953144 5 O -10.192186 15.952132 6 O -10.189324 15.953142 7 O -10.187469 15.951344 8 O -10.186301 15.953291 9 O -10.177547 15.953018 10 O -1.048802 2.667450 11 O -0.876015 1.513389 12 O -0.784622 1.607100 13 O -0.765250 1.618383 14 O -0.740467 1.502287 15 O -0.641154 1.569821 16 O -0.621075 1.489511 17 O -0.564706 1.360906 18 O -0.522813 1.404760 19 O -0.479657 1.454580 20 O -0.470639 1.659363 21 O -0.459093 1.247535 22 O -0.452905 1.081129 23 O -0.439431 1.240709 24 O -0.427007 1.972052 25 O -0.401561 1.239870 26 O -0.391280 1.039763 27 O -0.372058 1.547912 28 O -0.364407 1.553186 29 O -0.359119 1.468216 30 O -0.274132 1.166826 31 O -0.270604 1.229228 32 O -0.260940 2.317614 33 V -0.070009 1.545388 34 V -0.027785 1.255196 35 V -0.004750 0.320817 36 V 0.010859 0.306667 37 V 0.021598 1.505719 38 V 0.022201 0.270729 39 V 0.036688 0.278079 40 V 0.040170 0.258620 41 V 0.043528 0.269998 42 V 0.051356 0.287499 43 V 0.066040 0.282882 44 V 0.066988 0.305226 45 V 0.068551 0.265909 46 V 0.082511 0.274331 47 V 0.084501 0.324602 48 V 0.099135 0.316442 49 V 0.101897 0.362450 50 V 0.112847 0.277109 51 V 0.115367 0.439655 52 V 0.132980 0.905641 53 V 0.133313 0.383886 54 V 0.142159 0.517397 55 V 0.143789 0.366409 56 V 0.150825 0.647056 57 V 0.161759 0.785601 58 V 0.163488 0.358773 59 V 0.165881 0.400124 60 V 0.168611 0.745422 61 V 0.179268 0.437814 62 V 0.187731 0.795901 63 V 0.193414 0.841781 64 V 0.196090 0.607390 65 V 0.208008 0.672110 66 V 0.210929 0.865276 67 V 0.212009 0.608612 68 V 0.219687 0.778870 69 V 0.222871 0.765475 70 V 0.231380 0.584735 71 V 0.236392 0.698171 72 V 0.243211 0.870827 73 V 0.248799 0.766415 74 V 0.252765 0.680240 75 V 0.262568 0.900193 76 V 0.278164 0.979976 77 V 0.282895 0.968653 78 V 0.297087 0.957313 79 V 0.299009 0.704838 80 V 0.311750 1.372711 81 V 0.320397 1.301881 82 V 0.328949 1.326480 83 V 0.332245 0.895324 84 V 0.354582 1.301096 85 V 0.377926 0.906948 86 V 0.408222 1.192776 87 V 0.414141 0.944843 88 V 0.438277 1.390373 89 V 0.459315 1.720335 90 V 0.459905 1.064082 91 V 0.476019 1.546947 92 V 0.498749 1.579722 93 V 0.502822 1.402591 94 V 0.509242 1.570275 95 V 0.518158 1.631757 96 V 0.520000 1.334115 97 V 0.526937 1.297062 98 V 0.529596 1.436921 99 V 0.546101 1.373842 100 V 0.546153 1.544640 101 V 0.553901 1.389350 102 V 0.584472 1.453846 103 V 0.593200 1.450789 104 V 0.597874 1.522496 105 V 0.600891 1.666612 106 V 0.618802 2.029074 107 V 0.619392 1.397755 108 V 0.632556 1.819384 109 V 0.641379 1.499203 110 V 0.645331 1.927448 111 V 0.661211 1.821100 112 V 0.679282 1.556725 113 V 0.687676 1.903510 114 V 0.692893 1.603506 115 V 0.703240 1.822666 116 V 0.712116 2.086611 117 V 0.720723 1.383378 118 V 0.741927 1.436428 119 V 0.746492 1.860003 120 V 0.756163 1.415614 121 V 0.770131 2.180938 122 V 0.782068 2.243995 123 V 0.787683 1.957715 124 V 0.801917 1.801901 125 V 0.814002 1.965354 126 V 0.826414 1.544185 127 V 0.828163 1.963988 128 V 0.834378 1.848789 129 V 0.846328 1.736869 130 V 0.852895 1.582035 131 V 0.857895 1.633897 132 V 0.899765 1.916694 133 V 0.968640 1.649876 134 V 0.987997 2.077701 135 V 0.999186 1.607170 136 V 0.999482 1.852655 137 V 1.037079 1.665530 138 V 1.049710 1.595772 139 V 1.079270 1.858580 140 V 1.108758 2.001444 141 V 1.112377 1.966394 142 V 1.139424 1.964989 143 V 1.140646 1.761618 144 V 1.149432 2.091431 145 V 1.160239 2.138404 146 V 1.166390 2.015590 147 V 1.202347 1.905710 148 V 1.208765 2.203435 149 V 1.231384 2.384680 150 V 1.248904 1.990401 151 V 1.277219 2.561605 152 V 1.296070 2.487203 153 V 1.298347 2.123988 154 V 1.310184 2.564151 155 V 1.321500 2.525965 156 V 1.327936 2.146817 157 V 1.330513 2.498958 158 V 1.336990 2.268386 159 V 1.353606 2.506709 160 V 1.401171 2.543459 161 V 1.443428 2.098023 162 V 1.475561 2.468740 163 V 1.492476 2.480587 164 V 1.495390 2.895083 165 V 1.533902 2.812903 166 V 1.556440 2.858816 167 V 1.565883 2.591962 168 V 1.609494 2.182812 169 V 1.627978 2.718196 170 V 1.632210 2.356136 171 V 1.667449 2.412557 172 V 1.690489 3.011021 173 V 1.708283 2.851218 174 V 1.731349 3.111111 175 V 1.772135 2.609420 176 V 1.790032 3.594021 177 V 1.807440 2.676518 178 V 1.840640 2.859519 179 V 1.923104 2.811793 180 V 1.934628 3.412209 181 V 1.969067 2.898155 182 V 1.977548 2.858324 183 V 2.016079 2.962534 184 V 2.046935 3.088155 185 V 2.159648 3.265915 186 V 2.176325 3.768093 187 V 2.219733 4.220237 188 V 2.233435 3.573360 189 V 2.243161 3.764263 190 V 2.325781 3.697102 191 V 2.334134 4.503189 192 V 2.347512 3.920831 193 V 2.374884 3.194780 194 V 2.401593 3.893589 195 V 2.485717 3.694654 196 V 2.558660 3.977950 197 V 2.597752 4.020993 198 V 2.617000 5.241257 199 V 2.636932 4.048875 200 V 2.646448 4.193316 201 V 2.646496 5.240027 202 V 2.661265 3.617919 203 V 2.715598 4.225851 204 V 2.737334 4.124371 205 V 2.750048 4.120825 206 V 2.761331 4.111708 207 V 2.768991 4.200996 208 V 2.798094 5.891546 209 V 2.826603 6.263069 210 V 2.829409 6.275650 211 V 2.831653 4.781771 212 V 2.867146 6.156339 213 V 2.926534 6.105816 214 V 2.948105 4.905885 215 V 2.982062 5.134288 216 V 3.040858 5.504379 217 V 3.054121 4.943897 218 V 3.093567 5.101734 219 V 3.097999 5.598025 220 V 3.119650 5.761651 221 V 3.120985 5.667390 222 V 3.171373 5.448441 223 V 3.193852 5.734712 224 V 3.198148 5.195337 225 V 3.262500 5.747634 226 V 3.274800 4.969120 227 V 3.280419 4.956703 228 V 3.286346 5.462867 229 V 3.301190 5.001696 230 V 3.324506 5.766304 231 V 3.353898 5.707147 232 V 3.356360 5.022288 233 V 3.365680 5.120764 234 V 3.386566 6.084474 235 V 3.425711 6.377623 236 V 3.442269 6.360959 237 V 3.462548 5.684324 238 V 3.464689 5.203561 239 V 3.480522 6.287376 240 V 3.536817 5.283103 241 V 3.543431 6.348937 242 V 3.557773 5.845531 243 V 3.566602 5.314139 244 V 3.590250 5.306410 245 V 3.605081 6.014816 246 V 3.612030 5.363417 247 V 3.632025 5.369392 248 V 3.644704 6.052469 249 V 3.663736 6.414891 250 V 3.686934 5.371424 251 V 3.720158 6.077509 252 V 3.744314 6.204247 253 V 3.751534 6.118654 254 V 3.767186 5.540743 255 V 3.808376 6.154264 256 V 3.861865 6.143397 257 V 3.878698 6.124504 258 V 3.908741 6.348110 259 V 3.921011 6.149301 260 V 3.936796 6.008923 261 V 3.966050 5.891537 262 V 4.035148 6.237686 263 V 4.076669 5.999484 264 V 4.099384 6.657970 265 V 4.154753 6.430380 266 V 4.192712 6.229742 267 V 4.297149 6.606723 268 V 4.384065 7.070262 269 V 4.530696 6.842480 270 V 4.582553 7.090836 271 V 4.658645 7.258502 272 V 4.820694 7.680520 273 V 4.913381 8.187242 274 V 5.078711 11.819783 275 V 5.290671 8.403193 276 V 5.398008 11.702249 277 V 6.050964 12.280318 278 V 6.816119 10.208850 279 V 6.874336 10.274835 280 V 7.052458 10.457720 281 V 7.247859 10.686007 282 V 7.296799 10.677633 283 V 23.663270 60.279830 284 V 23.932300 60.318592 285 V 23.987223 60.359996 286 V 24.005714 60.371052 287 V 24.078379 60.394509 288 V 24.115158 60.446897 289 V 24.158526 60.473555 290 V 24.184822 60.482013 291 V 50.048649 123.679357 Total kinetic energy from orbitals= 3.834017332005D+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: C8H8O acetophenone Storage needed: 255327 in NPA, 339913 in NBO ( 104855985 available) GSVD: LWork= 36017 too small for GESVD, short by 59925 words or 59925 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.03748 2 C 1 S Val( 2S) 1.11458 -0.27333 3 C 1 S Ryd( 3S) 0.00045 0.80805 4 C 1 S Ryd( 4S) 0.00025 1.07602 5 C 1 S Ryd( 5S) 0.00000 23.23610 6 C 1 px Val( 2p) 1.11244 -0.11327 7 C 1 px Ryd( 4p) 0.00146 0.61757 8 C 1 px Ryd( 3p) 0.00022 0.34259 9 C 1 px Ryd( 5p) 0.00006 2.86440 10 C 1 py Val( 2p) 1.22360 -0.11323 11 C 1 py Ryd( 4p) 0.00226 0.80680 12 C 1 py Ryd( 3p) 0.00023 0.32040 13 C 1 py Ryd( 5p) 0.00005 3.05595 14 C 1 pz Val( 2p) 1.20572 -0.11465 15 C 1 pz Ryd( 4p) 0.00013 0.58341 16 C 1 pz Ryd( 3p) 0.00002 0.26509 17 C 1 pz Ryd( 5p) 0.00003 2.97750 18 C 1 dxy Ryd( 3d) 0.00120 1.61707 19 C 1 dxy Ryd( 4d) 0.00008 3.12600 20 C 1 dxz Ryd( 3d) 0.00067 1.51683 21 C 1 dxz Ryd( 4d) 0.00008 3.01539 22 C 1 dyz Ryd( 3d) 0.00126 1.39665 23 C 1 dyz Ryd( 4d) 0.00007 2.89350 24 C 1 dx2y2 Ryd( 3d) 0.00133 1.75037 25 C 1 dx2y2 Ryd( 4d) 0.00015 3.18613 26 C 1 dz2 Ryd( 3d) 0.00119 1.65620 27 C 1 dz2 Ryd( 4d) 0.00004 3.14196 28 C 2 S Cor( 1S) 1.99928 -10.14031 29 C 2 S Val( 2S) 0.84685 -0.15986 30 C 2 S Ryd( 3S) 0.00406 0.92282 31 C 2 S Ryd( 4S) 0.00014 2.46606 32 C 2 S Ryd( 5S) 0.00003 20.78727 33 C 2 px Val( 2p) 0.90006 -0.04092 34 C 2 px Ryd( 4p) 0.01183 1.34235 35 C 2 px Ryd( 3p) 0.00049 0.54163 36 C 2 px Ryd( 5p) 0.00013 2.64342 37 C 2 py Val( 2p) 0.92486 -0.02998 38 C 2 py Ryd( 4p) 0.00929 1.18007 39 C 2 py Ryd( 3p) 0.00055 0.48845 40 C 2 py Ryd( 5p) 0.00016 2.52016 41 C 2 pz Val( 2p) 0.73005 -0.11798 42 C 2 pz Ryd( 4p) 0.00084 0.71720 43 C 2 pz Ryd( 3p) 0.00042 0.37896 44 C 2 pz Ryd( 5p) 0.00019 2.51408 45 C 2 dxy Ryd( 4d) 0.00097 3.42507 46 C 2 dxy Ryd( 3d) 0.00005 3.24978 47 C 2 dxz Ryd( 4d) 0.00082 2.78547 48 C 2 dxz Ryd( 3d) 0.00004 2.46943 49 C 2 dyz Ryd( 4d) 0.00079 2.76935 50 C 2 dyz Ryd( 3d) 0.00011 2.42402 51 C 2 dx2y2 Ryd( 3d) 0.00203 3.27757 52 C 2 dx2y2 Ryd( 4d) 0.00005 3.32696 53 C 2 dz2 Ryd( 4d) 0.00021 2.93142 54 C 2 dz2 Ryd( 3d) 0.00012 2.71557 55 C 3 S Cor( 1S) 1.99892 -10.04712 56 C 3 S Val( 2S) 0.90980 -0.15443 57 C 3 S Ryd( 3S) 0.00119 1.07045 58 C 3 S Ryd( 4S) 0.00011 2.73347 59 C 3 S Ryd( 5S) 0.00000 20.01655 60 C 3 px Val( 2p) 1.10133 -0.07573 61 C 3 px Ryd( 4p) 0.00548 1.21716 62 C 3 px Ryd( 3p) 0.00028 0.60135 63 C 3 px Ryd( 5p) 0.00018 3.56356 64 C 3 py Val( 2p) 1.08605 -0.07860 65 C 3 py Ryd( 4p) 0.00669 1.30663 66 C 3 py Ryd( 3p) 0.00014 0.64469 67 C 3 py Ryd( 5p) 0.00012 3.46456 68 C 3 pz Val( 2p) 1.03676 -0.12014 69 C 3 pz Ryd( 4p) 0.00074 0.58254 70 C 3 pz Ryd( 3p) 0.00026 0.44416 71 C 3 pz Ryd( 5p) 0.00003 2.70223 72 C 3 dxy Ryd( 3d) 0.00103 1.90636 73 C 3 dxy Ryd( 4d) 0.00069 3.75974 74 C 3 dxz Ryd( 3d) 0.00029 1.17671 75 C 3 dxz Ryd( 4d) 0.00025 3.29538 76 C 3 dyz Ryd( 3d) 0.00023 1.12920 77 C 3 dyz Ryd( 4d) 0.00013 3.29439 78 C 3 dx2y2 Ryd( 3d) 0.00084 2.14121 79 C 3 dx2y2 Ryd( 4d) 0.00078 3.71366 80 C 3 dz2 Ryd( 3d) 0.00122 1.57264 81 C 3 dz2 Ryd( 4d) 0.00005 3.46384 82 C 4 S Cor( 1S) 1.99906 -10.03644 83 C 4 S Val( 2S) 0.94577 -0.16715 84 C 4 S Ryd( 3S) 0.00160 0.99259 85 C 4 S Ryd( 4S) 0.00007 1.21460 86 C 4 S Ryd( 5S) 0.00002 21.45014 87 C 4 px Val( 2p) 1.12461 -0.05915 88 C 4 px Ryd( 4p) 0.00571 0.90919 89 C 4 px Ryd( 3p) 0.00035 0.49070 90 C 4 px Ryd( 5p) 0.00013 3.48897 91 C 4 py Val( 2p) 1.12238 -0.06049 92 C 4 py Ryd( 4p) 0.00592 1.11801 93 C 4 py Ryd( 3p) 0.00037 0.49019 94 C 4 py Ryd( 5p) 0.00015 3.51168 95 C 4 pz Val( 2p) 0.93790 -0.11447 96 C 4 pz Ryd( 4p) 0.00076 0.52304 97 C 4 pz Ryd( 3p) 0.00045 0.31178 98 C 4 pz Ryd( 5p) 0.00002 2.78656 99 C 4 dxy Ryd( 3d) 0.00077 2.19527 100 C 4 dxy Ryd( 4d) 0.00082 3.66075 101 C 4 dxz Ryd( 3d) 0.00030 1.37682 102 C 4 dxz Ryd( 4d) 0.00008 3.02321 103 C 4 dyz Ryd( 3d) 0.00032 1.36963 104 C 4 dyz Ryd( 4d) 0.00012 3.00669 105 C 4 dx2y2 Ryd( 3d) 0.00088 2.09168 106 C 4 dx2y2 Ryd( 4d) 0.00038 3.56686 107 C 4 dz2 Ryd( 3d) 0.00134 1.81876 108 C 4 dz2 Ryd( 4d) 0.00006 3.32947 109 C 5 S Cor( 1S) 1.99915 -10.04046 110 C 5 S Val( 2S) 0.95150 -0.17690 111 C 5 S Ryd( 3S) 0.00117 1.33505 112 C 5 S Ryd( 4S) 0.00009 1.81254 113 C 5 S Ryd( 5S) 0.00001 20.24286 114 C 5 px Val( 2p) 1.16329 -0.06655 115 C 5 px Ryd( 4p) 0.00647 1.08613 116 C 5 px Ryd( 3p) 0.00026 0.32104 117 C 5 px Ryd( 5p) 0.00007 3.44996 118 C 5 py Val( 2p) 1.07429 -0.06060 119 C 5 py Ryd( 4p) 0.00465 0.85071 120 C 5 py Ryd( 3p) 0.00039 0.50016 121 C 5 py Ryd( 5p) 0.00020 3.41950 122 C 5 pz Val( 2p) 0.99489 -0.12022 123 C 5 pz Ryd( 4p) 0.00101 0.50714 124 C 5 pz Ryd( 3p) 0.00031 0.32155 125 C 5 pz Ryd( 5p) 0.00003 2.73181 126 C 5 dxy Ryd( 3d) 0.00078 2.15110 127 C 5 dxy Ryd( 4d) 0.00054 3.50759 128 C 5 dxz Ryd( 3d) 0.00033 1.38566 129 C 5 dxz Ryd( 4d) 0.00005 2.89502 130 C 5 dyz Ryd( 3d) 0.00021 1.47762 131 C 5 dyz Ryd( 4d) 0.00011 2.98483 132 C 5 dx2y2 Ryd( 3d) 0.00075 2.23204 133 C 5 dx2y2 Ryd( 4d) 0.00073 3.54620 134 C 5 dz2 Ryd( 3d) 0.00130 1.86269 135 C 5 dz2 Ryd( 4d) 0.00009 3.22769 136 C 6 S Cor( 1S) 1.99915 -10.04524 137 C 6 S Val( 2S) 0.95437 -0.18199 138 C 6 S Ryd( 3S) 0.00128 0.96231 139 C 6 S Ryd( 4S) 0.00009 2.06517 140 C 6 S Ryd( 5S) 0.00001 20.53058 141 C 6 px Val( 2p) 1.06780 -0.06263 142 C 6 px Ryd( 4p) 0.00459 0.79019 143 C 6 px Ryd( 3p) 0.00044 0.47801 144 C 6 px Ryd( 5p) 0.00019 3.44160 145 C 6 py Val( 2p) 1.16678 -0.06779 146 C 6 py Ryd( 4p) 0.00690 1.05462 147 C 6 py Ryd( 3p) 0.00026 0.39080 148 C 6 py Ryd( 5p) 0.00005 3.45523 149 C 6 pz Val( 2p) 0.96933 -0.12215 150 C 6 pz Ryd( 4p) 0.00101 0.50109 151 C 6 pz Ryd( 3p) 0.00029 0.31229 152 C 6 pz Ryd( 5p) 0.00002 2.73289 153 C 6 dxy Ryd( 3d) 0.00079 2.08272 154 C 6 dxy Ryd( 4d) 0.00048 3.48222 155 C 6 dxz Ryd( 3d) 0.00019 1.46622 156 C 6 dxz Ryd( 4d) 0.00013 2.98558 157 C 6 dyz Ryd( 3d) 0.00034 1.36894 158 C 6 dyz Ryd( 4d) 0.00004 2.89126 159 C 6 dx2y2 Ryd( 3d) 0.00083 2.19939 160 C 6 dx2y2 Ryd( 4d) 0.00077 3.52874 161 C 6 dz2 Ryd( 3d) 0.00132 1.83148 162 C 6 dz2 Ryd( 4d) 0.00008 3.21795 163 C 7 S Cor( 1S) 1.99915 -10.04230 164 C 7 S Val( 2S) 0.94981 -0.17871 165 C 7 S Ryd( 3S) 0.00126 1.33965 166 C 7 S Ryd( 4S) 0.00009 1.42875 167 C 7 S Ryd( 5S) 0.00000 20.63356 168 C 7 px Val( 2p) 1.12537 -0.06800 169 C 7 px Ryd( 4p) 0.00609 0.96323 170 C 7 px Ryd( 3p) 0.00029 0.40129 171 C 7 px Ryd( 5p) 0.00012 3.42955 172 C 7 py Val( 2p) 1.11120 -0.06463 173 C 7 py Ryd( 4p) 0.00550 0.95661 174 C 7 py Ryd( 3p) 0.00033 0.44460 175 C 7 py Ryd( 5p) 0.00014 3.39551 176 C 7 pz Val( 2p) 1.00092 -0.12267 177 C 7 pz Ryd( 4p) 0.00113 0.50359 178 C 7 pz Ryd( 3p) 0.00030 0.31007 179 C 7 pz Ryd( 5p) 0.00002 2.74049 180 C 7 dxy Ryd( 3d) 0.00070 2.24066 181 C 7 dxy Ryd( 4d) 0.00086 3.55867 182 C 7 dxz Ryd( 3d) 0.00026 1.40674 183 C 7 dxz Ryd( 4d) 0.00008 2.94192 184 C 7 dyz Ryd( 3d) 0.00022 1.41811 185 C 7 dyz Ryd( 4d) 0.00011 2.95650 186 C 7 dx2y2 Ryd( 3d) 0.00082 2.10080 187 C 7 dx2y2 Ryd( 4d) 0.00039 3.49864 188 C 7 dz2 Ryd( 3d) 0.00135 1.85043 189 C 7 dz2 Ryd( 4d) 0.00009 3.23937 190 C 8 S Cor( 1S) 1.99908 -10.04417 191 C 8 S Val( 2S) 0.94117 -0.17437 192 C 8 S Ryd( 4S) 0.00120 1.06916 193 C 8 S Ryd( 3S) 0.00011 0.86112 194 C 8 S Ryd( 5S) 0.00001 21.70285 195 C 8 px Val( 2p) 1.16133 -0.06807 196 C 8 px Ryd( 4p) 0.00618 1.01784 197 C 8 px Ryd( 3p) 0.00029 0.48794 198 C 8 px Ryd( 5p) 0.00008 3.47214 199 C 8 py Val( 2p) 1.07852 -0.06593 200 C 8 py Ryd( 4p) 0.00315 1.03316 201 C 8 py Ryd( 3p) 0.00048 0.61220 202 C 8 py Ryd( 5p) 0.00020 3.40716 203 C 8 pz Val( 2p) 0.97534 -0.12477 204 C 8 pz Ryd( 4p) 0.00107 0.50720 205 C 8 pz Ryd( 3p) 0.00047 0.33056 206 C 8 pz Ryd( 5p) 0.00002 2.78506 207 C 8 dxy Ryd( 3d) 0.00082 2.10663 208 C 8 dxy Ryd( 4d) 0.00058 3.56700 209 C 8 dxz Ryd( 3d) 0.00034 1.37428 210 C 8 dxz Ryd( 4d) 0.00006 2.93011 211 C 8 dyz Ryd( 3d) 0.00025 1.44849 212 C 8 dyz Ryd( 4d) 0.00013 3.01183 213 C 8 dx2y2 Ryd( 3d) 0.00064 2.24870 214 C 8 dx2y2 Ryd( 4d) 0.00062 3.61430 215 C 8 dz2 Ryd( 3d) 0.00135 1.83715 216 C 8 dz2 Ryd( 4d) 0.00009 3.28389 217 H 9 S Val( 1S) 0.79082 0.03440 218 H 9 S Ryd( 2S) 0.00056 1.18619 219 H 9 S Ryd( 3S) 0.00016 1.81038 220 H 9 px Ryd( 2p) 0.00040 2.91056 221 H 9 py Ryd( 2p) 0.00008 2.60094 222 H 9 pz Ryd( 2p) 0.00021 1.91333 223 H 10 S Val( 1S) 0.79074 0.03641 224 H 10 S Ryd( 2S) 0.00054 1.08029 225 H 10 S Ryd( 3S) 0.00015 1.98624 226 H 10 px Ryd( 2p) 0.00025 2.72827 227 H 10 py Ryd( 2p) 0.00021 2.70518 228 H 10 pz Ryd( 2p) 0.00020 1.90697 229 H 11 S Val( 1S) 0.79164 0.03675 230 H 11 S Ryd( 2S) 0.00044 1.02487 231 H 11 S Ryd( 3S) 0.00015 2.00653 232 H 11 px Ryd( 2p) 0.00007 2.55683 233 H 11 py Ryd( 2p) 0.00040 2.86390 234 H 11 pz Ryd( 2p) 0.00020 1.90445 235 H 12 S Val( 1S) 0.78994 0.04040 236 H 12 S Ryd( 2S) 0.00053 1.07997 237 H 12 S Ryd( 3S) 0.00015 1.98108 238 H 12 px Ryd( 2p) 0.00038 2.85394 239 H 12 py Ryd( 2p) 0.00008 2.58257 240 H 12 pz Ryd( 2p) 0.00020 1.90985 241 H 13 S Val( 1S) 0.76727 0.06044 242 H 13 S Ryd( 2S) 0.00100 1.29729 243 H 13 S Ryd( 3S) 0.00017 1.72283 244 H 13 px Ryd( 2p) 0.00025 2.76428 245 H 13 py Ryd( 2p) 0.00026 2.75562 246 H 13 pz Ryd( 2p) 0.00018 1.93248 247 O 14 S Cor( 1S) 1.99976 -18.84637 248 O 14 S Val( 2S) 1.69340 -0.88978 249 O 14 S Ryd( 4S) 0.00063 1.80590 250 O 14 S Ryd( 3S) 0.00011 1.23569 251 O 14 S Ryd( 5S) 0.00000 49.51847 252 O 14 px Val( 2p) 1.71849 -0.28867 253 O 14 px Ryd( 3p) 0.00293 0.67074 254 O 14 px Ryd( 4p) 0.00011 1.23620 255 O 14 px Ryd( 5p) 0.00004 5.33459 256 O 14 py Val( 2p) 1.75800 -0.28335 257 O 14 py Ryd( 3p) 0.00292 0.77916 258 O 14 py Ryd( 4p) 0.00006 1.17968 259 O 14 py Ryd( 5p) 0.00003 5.27082 260 O 14 pz Val( 2p) 1.36770 -0.25009 261 O 14 pz Ryd( 3p) 0.00090 0.55373 262 O 14 pz Ryd( 4p) 0.00003 0.95720 263 O 14 pz Ryd( 5p) 0.00001 4.97018 264 O 14 dxy Ryd( 3d) 0.00610 2.02948 265 O 14 dxy Ryd( 4d) 0.00002 6.99875 266 O 14 dxz Ryd( 3d) 0.00309 1.57198 267 O 14 dxz Ryd( 4d) 0.00002 6.81676 268 O 14 dyz Ryd( 3d) 0.00238 1.55598 269 O 14 dyz Ryd( 4d) 0.00001 6.79772 270 O 14 dx2y2 Ryd( 3d) 0.00543 1.84221 271 O 14 dx2y2 Ryd( 4d) 0.00009 7.01285 272 O 14 dz2 Ryd( 3d) 0.00202 1.75260 273 O 14 dz2 Ryd( 4d) 0.00001 6.87944 274 H 15 S Val( 1S) 0.76980 0.03833 275 H 15 S Ryd( 2S) 0.00139 0.94259 276 H 15 S Ryd( 3S) 0.00010 1.83177 277 H 15 px Ryd( 2p) 0.00011 2.03278 278 H 15 py Ryd( 2p) 0.00025 2.83424 279 H 15 pz Ryd( 2p) 0.00011 1.89429 280 H 16 S Val( 1S) 0.77895 0.01414 281 H 16 S Ryd( 2S) 0.00085 0.65362 282 H 16 S Ryd( 3S) 0.00009 2.16151 283 H 16 px Ryd( 2p) 0.00015 2.20223 284 H 16 py Ryd( 2p) 0.00013 2.03171 285 H 16 pz Ryd( 2p) 0.00018 2.50100 286 H 17 S Val( 1S) 0.77895 0.01414 287 H 17 S Ryd( 2S) 0.00085 0.65362 288 H 17 S Ryd( 3S) 0.00009 2.16151 289 H 17 px Ryd( 2p) 0.00015 2.20223 290 H 17 py Ryd( 2p) 0.00013 2.03171 291 H 17 pz Ryd( 2p) 0.00018 2.50100 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 O 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66686 1.99928 4.65634 0.01124 6.66686 C 2 0.56557 1.99928 3.40183 0.03332 5.43443 C 3 -0.15358 1.99892 4.13394 0.02072 6.15358 C 4 -0.15034 1.99906 4.13067 0.02060 6.15034 C 5 -0.20266 1.99915 4.18397 0.01954 6.20266 C 6 -0.17755 1.99915 4.15828 0.02012 6.17755 C 7 -0.20661 1.99915 4.18731 0.02015 6.20661 C 8 -0.17357 1.99908 4.15635 0.01815 6.17357 H 9 0.20777 0.00000 0.79082 0.00141 0.79223 H 10 0.20791 0.00000 0.79074 0.00135 0.79209 H 11 0.20711 0.00000 0.79164 0.00125 0.79289 H 12 0.20873 0.00000 0.78994 0.00133 0.79127 H 13 0.23087 0.00000 0.76727 0.00186 0.76913 O 14 -0.56429 1.99976 6.53758 0.02696 8.56429 H 15 0.22823 0.00000 0.76980 0.00197 0.77177 H 16 0.21964 0.00000 0.77895 0.00140 0.78036 H 17 0.21964 0.00000 0.77895 0.00140 0.78036 ======================================================================= * Total * 0.00000 17.99283 45.80438 0.20279 64.00000 Natural Population -------------------------------------------------------- Core 17.99283 ( 99.9602% of 18) Valence 45.80438 ( 99.5747% of 46) Natural Minimal Basis 63.79721 ( 99.6831% of 64) Natural Rydberg Basis 0.20279 ( 0.3169% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.85)2p( 2.55)4p( 0.02) C 3 [core]2S( 0.91)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.18)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.20)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.22)4p( 0.01) H 9 1S( 0.79) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.77) O 14 [core]2S( 1.69)2p( 4.84)3p( 0.01)3d( 0.02) H 15 1S( 0.77) H 16 1S( 0.78) H 17 1S( 0.78) 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 60.13995 3.86005 9 19 0 4 5 5 0.46 2(2) 1.90 60.13995 3.86005 9 19 0 4 5 5 0.46 3(1) 1.80 60.52740 3.47260 9 18 0 5 3 4 0.46 4(2) 1.80 60.52740 3.47260 9 18 0 5 3 4 0.46 5(1) 1.70 60.52740 3.47260 9 18 0 5 3 4 0.46 6(2) 1.70 60.52740 3.47260 9 18 0 5 3 4 0.46 7(1) 1.60 62.43733 1.56267 9 21 0 2 0 4 0.44 8(2) 1.60 62.39929 1.60071 9 21 0 2 0 4 0.46 9(3) 1.60 61.83787 2.16213 9 20 0 3 1 4 0.44 10(4) 1.60 62.43733 1.56267 9 21 0 2 0 4 0.44 11(5) 1.60 61.83787 2.16213 9 20 0 3 1 4 0.44 12(6) 1.60 62.43733 1.56267 9 21 0 2 0 4 0.44 13(7) 1.60 61.83787 2.16213 9 20 0 3 1 4 0.44 14(8) 1.60 62.43733 1.56267 9 21 0 2 0 4 0.44 15(9) 1.60 61.83787 2.16213 9 20 0 3 1 4 0.44 16(1) 1.50 62.43733 1.56267 9 21 0 2 0 4 0.44 17(2) 1.50 62.39929 1.60071 9 21 0 2 0 4 0.46 18(3) 1.50 61.83787 2.16213 9 20 0 3 1 4 0.44 19(4) 1.50 62.43733 1.56267 9 21 0 2 0 4 0.44 20(5) 1.50 61.83787 2.16213 9 20 0 3 1 4 0.44 21(6) 1.50 62.43733 1.56267 9 21 0 2 0 4 0.44 22(7) 1.50 61.83787 2.16213 9 20 0 3 1 4 0.44 23(8) 1.50 62.43733 1.56267 9 21 0 2 0 4 0.44 24(9) 1.50 61.83787 2.16213 9 20 0 3 1 4 0.44 25(1) 1.60 62.43733 1.56267 9 21 0 2 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 17.99284 ( 99.960% of 18) Valence Lewis 44.44449 ( 96.618% of 46) ================== ============================ Total Lewis 62.43733 ( 97.558% of 64) ----------------------------------------------------- Valence non-Lewis 1.43784 ( 2.247% of 64) Rydberg non-Lewis 0.12483 ( 0.195% of 64) ================== ============================ Total non-Lewis 1.56267 ( 2.442% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98942) BD ( 1) C 1 - C 2 ( 50.99%) 0.7141* C 1 s( 28.25%)p 2.53( 71.61%)d 0.00( 0.14%) -0.0002 -0.5315 -0.0091 0.0024 -0.0004 0.7960 -0.0085 -0.0118 -0.0006 0.2867 0.0084 -0.0069 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0218 0.0015 0.0000 -0.0000 -0.0000 0.0000 -0.0250 0.0012 0.0173 0.0002 ( 49.01%) 0.7001* C 2 s( 34.22%)p 1.92( 65.74%)d 0.00( 0.03%) 0.0001 -0.5848 -0.0152 0.0023 -0.0000 -0.7600 -0.0132 0.0116 0.0051 -0.2814 0.0172 -0.0036 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0139 0.0035 0.0044 -0.0016 2. (1.98885) BD ( 1) C 1 - H 15 ( 61.41%) 0.7836* C 1 s( 24.59%)p 3.06( 75.34%)d 0.00( 0.07%) -0.0000 0.4958 -0.0047 0.0016 0.0003 0.0181 -0.0129 0.0047 0.0000 0.8677 0.0066 0.0062 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0021 0.0000 0.0000 0.0000 -0.0000 -0.0209 -0.0068 -0.0152 -0.0019 ( 38.59%) 0.6212* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0010 0.0004 0.0012 -0.0155 0.0000 3. (1.97276) BD ( 1) C 1 - H 16 ( 60.69%) 0.7790* C 1 s( 23.56%)p 3.24( 76.34%)d 0.00( 0.11%) -0.0001 0.4854 -0.0023 0.0012 -0.0003 0.4266 -0.0109 0.0032 -0.0008 -0.2861 -0.0110 0.0022 -0.0002 0.7066 0.0006 0.0016 0.0013 -0.0096 -0.0009 0.0156 0.0050 -0.0216 0.0018 0.0018 -0.0001 0.0147 0.0028 ( 39.31%) 0.6270* H 16 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 -0.0074 0.0044 -0.0122 4. (1.97276) BD ( 1) C 1 - H 17 ( 60.69%) 0.7790* C 1 s( 23.56%)p 3.24( 76.34%)d 0.00( 0.11%) -0.0001 0.4854 -0.0023 0.0012 -0.0003 0.4266 -0.0109 0.0032 -0.0008 -0.2861 -0.0110 0.0022 -0.0002 -0.7066 -0.0006 -0.0016 -0.0013 -0.0096 -0.0009 -0.0156 -0.0050 0.0216 -0.0018 0.0018 -0.0001 0.0147 0.0028 ( 39.31%) 0.6270* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 -0.0074 0.0044 0.0122 5. (1.97766) BD ( 1) C 2 - C 3 ( 47.85%) 0.6917* C 2 s( 35.07%)p 1.85( 64.88%)d 0.00( 0.05%) -0.0002 -0.5921 -0.0122 -0.0044 -0.0013 0.1639 0.0031 -0.0008 -0.0028 0.7884 0.0112 -0.0115 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0077 0.0013 0.0000 0.0000 0.0000 0.0000 0.0187 -0.0036 0.0042 -0.0061 ( 52.15%) 0.7222* C 3 s( 30.56%)p 2.27( 69.38%)d 0.00( 0.06%) 0.0001 -0.5528 -0.0066 -0.0019 0.0003 -0.1685 -0.0069 0.0033 0.0013 -0.8155 -0.0177 0.0056 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0076 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0171 0.0105 0.0109 0.0030 6. (1.99497) BD ( 1) C 2 - O 14 ( 34.41%) 0.5866* C 2 s( 30.60%)p 2.26( 69.29%)d 0.00( 0.11%) 0.0000 0.5516 -0.0418 -0.0025 -0.0026 -0.6266 0.0405 0.0069 0.0012 0.5441 -0.0502 -0.0041 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0061 0.0000 0.0000 0.0000 0.0000 0.0063 0.0002 -0.0145 0.0056 ( 65.59%) 0.8099* O 14 s( 42.76%)p 1.33( 56.78%)d 0.01( 0.46%) 0.0000 0.6538 -0.0094 -0.0052 -0.0001 0.5649 -0.0140 0.0008 -0.0011 -0.4984 0.0085 -0.0002 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0593 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0070 0.0008 -0.0322 -0.0021 7. (1.97259) BD ( 2) C 2 - O 14 ( 32.56%) 0.5706* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 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 0.9986 0.0270 0.0201 0.0159 0.0000 0.0000 -0.0293 -0.0050 0.0226 0.0023 0.0000 0.0000 0.0000 0.0000 ( 67.44%) 0.8212* O 14 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9979 -0.0158 0.0037 -0.0026 0.0000 0.0000 0.0464 0.0003 -0.0414 -0.0002 0.0000 0.0000 0.0000 0.0000 8. (1.97276) BD ( 1) C 3 - C 4 ( 51.17%) 0.7154* C 3 s( 34.43%)p 1.90( 65.49%)d 0.00( 0.08%) -0.0000 0.5867 -0.0049 -0.0009 0.0002 -0.7733 0.0145 0.0056 -0.0011 -0.2379 -0.0123 0.0023 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0077 0.0081 0.0000 0.0000 0.0000 0.0000 0.0060 0.0122 -0.0217 -0.0003 ( 48.83%) 0.6987* C 4 s( 34.96%)p 1.86( 64.93%)d 0.00( 0.11%) 0.0001 0.5912 -0.0059 -0.0011 0.0013 0.7598 0.0014 -0.0134 0.0026 0.2668 -0.0254 -0.0031 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0059 0.0072 0.0000 0.0000 0.0000 0.0000 0.0163 0.0082 -0.0262 0.0040 9. (1.97507) BD ( 1) C 3 - C 8 ( 50.85%) 0.7131* C 3 s( 34.91%)p 1.86( 65.00%)d 0.00( 0.09%) -0.0001 0.5908 -0.0082 -0.0009 0.0000 0.6104 -0.0185 -0.0046 0.0001 -0.5264 -0.0060 0.0034 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.0143 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0017 -0.0230 0.0002 ( 49.15%) 0.7011* C 8 s( 35.60%)p 1.81( 64.30%)d 0.00( 0.10%) 0.0000 0.5966 -0.0051 -0.0004 0.0012 -0.5678 -0.0097 0.0113 -0.0028 0.5655 -0.0234 -0.0087 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0048 -0.0004 -0.0252 0.0041 10. (1.64366) BD ( 2) C 3 - C 8 ( 52.39%) 0.7238* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 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 0.0006 0.0128 0.0030 0.0000 0.0000 0.0082 0.0029 -0.0032 -0.0087 0.0000 0.0000 0.0000 0.0000 ( 47.61%) 0.6900* 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 0.9996 0.0125 0.0181 0.0029 0.0000 0.0000 -0.0160 -0.0046 0.0044 0.0019 0.0000 0.0000 0.0000 0.0000 11. (1.97913) BD ( 1) C 4 - C 5 ( 50.09%) 0.7078* C 4 s( 36.05%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0000 0.6001 -0.0194 0.0002 0.0002 -0.1959 0.0444 -0.0016 0.0005 -0.7732 0.0058 0.0114 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0023 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0094 -0.0241 0.0033 ( 49.91%) 0.7064* C 5 s( 35.87%)p 1.78( 64.02%)d 0.00( 0.11%) 0.0001 0.5989 -0.0096 -0.0004 0.0005 0.1469 0.0354 0.0076 0.0015 0.7852 -0.0256 0.0109 0.0007 0.0000 0.0000 0.0000 0.0000 0.0126 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0101 -0.0252 0.0043 12. (1.65016) BD ( 2) C 4 - C 5 ( 47.91%) 0.6921* C 4 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 0.9996 0.0115 0.0190 0.0022 0.0000 0.0000 0.0092 -0.0020 -0.0165 -0.0062 0.0000 0.0000 0.0000 0.0000 ( 52.09%) 0.7218* 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 0.9995 0.0194 -0.0168 0.0035 0.0000 0.0000 0.0135 0.0016 0.0102 0.0048 0.0000 0.0000 0.0000 0.0000 13. (1.97744) BD ( 1) C 4 - H 13 ( 61.66%) 0.7852* C 4 s( 28.87%)p 2.46( 71.09%)d 0.00( 0.04%) 0.0004 -0.5369 -0.0198 -0.0007 0.0013 0.6187 0.0094 0.0031 -0.0003 -0.5727 -0.0078 0.0007 0.0037 0.0000 0.0000 0.0000 0.0000 0.0155 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0096 0.0030 ( 38.34%) 0.6192* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 -0.0007 -0.0143 0.0155 0.0000 14. (1.97941) BD ( 1) C 5 - C 6 ( 49.96%) 0.7069* C 5 s( 35.53%)p 1.81( 64.36%)d 0.00( 0.11%) 0.0000 0.5959 -0.0138 0.0000 -0.0004 0.5713 0.0126 0.0121 0.0008 -0.5612 0.0431 -0.0044 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0171 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0073 -0.0013 -0.0253 0.0045 ( 50.04%) 0.7074* C 6 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0000 0.5975 -0.0114 -0.0009 0.0003 -0.6086 0.0414 0.0056 0.0007 0.5187 0.0178 -0.0115 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.0102 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0024 -0.0258 0.0047 15. (1.97952) BD ( 1) C 5 - H 12 ( 60.52%) 0.7779* C 5 s( 28.47%)p 2.51( 71.48%)d 0.00( 0.04%) 0.0004 -0.5333 -0.0194 -0.0001 0.0001 0.8058 0.0151 -0.0019 -0.0018 0.2552 0.0056 -0.0010 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0097 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0082 0.0068 0.0042 ( 39.48%) 0.6283* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0009 -0.0196 -0.0059 0.0000 16. (1.97927) BD ( 1) C 6 - C 7 ( 49.90%) 0.7064* C 6 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 0.5978 -0.0119 -0.0003 0.0003 0.7700 -0.0303 -0.0097 0.0001 0.2150 0.0327 -0.0081 0.0016 0.0000 0.0000 0.0000 0.0000 0.0140 0.0046 0.0000 0.0000 0.0000 0.0000 0.0117 0.0094 -0.0256 0.0045 ( 50.10%) 0.7078* C 7 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0000 0.5975 -0.0126 -0.0006 -0.0002 -0.7532 0.0063 -0.0127 -0.0008 -0.2687 0.0445 0.0013 0.0016 0.0000 0.0000 0.0000 0.0000 0.0055 0.0074 0.0000 0.0000 0.0000 0.0000 0.0173 0.0074 -0.0254 0.0043 17. (1.65083) BD ( 2) C 6 - C 7 ( 48.81%) 0.6987* 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 0.0172 0.0156 0.0025 0.0000 0.0000 0.0093 0.0059 0.0140 0.0021 0.0000 0.0000 0.0000 0.0000 ( 51.19%) 0.7155* 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 0.9996 0.0175 -0.0151 0.0022 0.0000 0.0000 -0.0144 -0.0060 0.0068 -0.0011 0.0000 0.0000 0.0000 0.0000 18. (1.97978) BD ( 1) C 6 - H 11 ( 60.42%) 0.7773* C 6 s( 28.40%)p 2.52( 71.56%)d 0.00( 0.05%) 0.0004 -0.5326 -0.0191 -0.0010 0.0007 0.1821 0.0035 0.0005 -0.0004 0.8259 0.0162 0.0023 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0153 0.0093 0.0068 0.0044 ( 39.58%) 0.6291* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 -0.0044 -0.0203 0.0000 19. (1.97870) BD ( 1) C 7 - C 8 ( 49.71%) 0.7051* C 7 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.12%) 0.0001 0.5974 -0.0118 0.0000 0.0003 0.1973 -0.0442 -0.0021 -0.0009 0.7750 -0.0089 0.0125 0.0016 0.0000 0.0000 0.0000 0.0000 0.0024 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0186 -0.0087 -0.0263 0.0048 ( 50.29%) 0.7091* C 8 s( 35.99%)p 1.78( 63.91%)d 0.00( 0.10%) 0.0000 0.5997 -0.0163 0.0002 0.0001 -0.1502 -0.0354 0.0070 -0.0011 -0.7839 0.0254 0.0091 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0109 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0126 -0.0105 -0.0247 0.0043 20. (1.97944) BD ( 1) C 7 - H 10 ( 60.47%) 0.7776* C 7 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) -0.0004 0.5331 0.0202 0.0003 -0.0001 0.6251 0.0128 -0.0012 -0.0016 -0.5692 -0.0108 0.0016 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0022 0.0008 -0.0067 -0.0043 ( 39.53%) 0.6288* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 -0.0154 0.0136 0.0000 21. (1.97808) BD ( 1) C 8 - H 9 ( 60.44%) 0.7774* C 8 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.05%) -0.0004 0.5315 0.0173 0.0001 -0.0012 0.8084 0.0085 0.0010 -0.0021 0.2513 0.0082 -0.0023 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0104 0.0047 0.0000 0.0000 0.0000 0.0000 0.0116 0.0094 -0.0095 -0.0033 ( 39.56%) 0.6290* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0006 -0.0202 -0.0053 0.0000 22. (1.99928) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 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 -0.0000 0.0000 0.0000 0.0000 23. (1.99928) CR ( 1) C 2 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 0.0002 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 24. (1.99892) CR ( 1) C 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 25. (1.99907) CR ( 1) C 4 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 0.0002 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. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 27. (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 -0.0004 -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 28. (1.99916) CR ( 1) C 7 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 -0.0003 -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. (1.99908) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 30. (1.99976) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0002 -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. (1.97896) LP ( 1) O 14 s( 57.17%)p 0.75( 42.73%)d 0.00( 0.10%) -0.0004 0.7561 0.0053 0.0031 0.0001 -0.4740 0.0038 0.0004 -0.0034 0.4502 0.0005 0.0016 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 0.0260 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0013 -0.0003 0.0179 0.0005 32. (1.89328) LP ( 2) O 14 s( 0.03%)p99.99( 99.69%)d 8.27( 0.28%) -0.0000 0.0182 -0.0022 -0.0016 0.0000 -0.6722 -0.0139 0.0024 -0.0003 -0.7380 -0.0127 0.0024 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0041 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0526 0.0032 -0.0003 0.0000 33. (0.00232) RY*( 1) C 1 s( 7.22%)p12.32( 88.92%)d 0.54( 3.86%) 0.0000 -0.0030 0.2682 0.0155 0.0010 0.0014 0.4255 -0.0027 -0.0620 0.0182 -0.8360 -0.0708 0.0039 -0.0000 -0.0000 -0.0000 -0.0000 -0.1280 0.0072 -0.0000 -0.0000 0.0000 -0.0000 -0.0152 0.1287 0.0725 -0.0116 34. (0.00109) RY*( 2) C 1 s( 19.31%)p 2.83( 54.72%)d 1.35( 25.98%) 0.0000 0.0094 0.0755 0.4326 0.0114 0.0094 0.6199 0.1348 0.0222 0.0040 0.3739 0.0013 -0.0663 0.0000 0.0000 0.0000 0.0000 -0.3679 0.1723 0.0000 0.0000 -0.0000 0.0000 0.2729 -0.1044 -0.0889 0.0378 35. (0.00055) RY*( 3) C 1 s( 20.27%)p 1.35( 27.44%)d 2.58( 52.29%) 0.0000 0.0120 0.4474 0.0431 -0.0243 0.0146 0.3504 -0.1107 -0.0067 -0.0062 0.3069 -0.1802 0.1113 -0.0000 -0.0000 0.0000 -0.0000 0.5178 -0.2476 -0.0000 -0.0000 0.0000 -0.0000 -0.3574 0.2517 0.0417 -0.0257 36. (0.00031) RY*( 4) C 1 s( 0.00%)p 1.00( 44.19%)d 1.26( 55.81%) -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 0.0033 0.5926 -0.1199 0.2764 0.0000 -0.0000 0.4635 0.1548 0.4789 -0.2998 -0.0000 0.0000 -0.0000 0.0000 37. (0.00021) RY*( 5) C 1 s( 7.39%)p 7.11( 52.53%)d 5.42( 40.08%) -0.0000 0.0012 0.2312 0.1426 0.0108 -0.0123 -0.3200 0.1597 -0.1360 -0.0125 0.0237 -0.5994 -0.1368 0.0000 0.0000 -0.0000 -0.0000 -0.3618 0.0634 0.0000 0.0000 -0.0000 0.0000 -0.3084 0.1256 -0.3126 0.2395 38. (0.00017) RY*( 6) C 1 s( 0.00%)p 1.00( 12.11%)d 7.26( 87.89%) -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 0.0323 -0.3001 0.1668 -0.0466 0.0000 0.0000 -0.4357 -0.2361 0.6530 -0.4549 -0.0000 0.0000 -0.0000 0.0000 39. (0.00015) RY*( 7) C 1 s( 14.20%)p 3.30( 46.92%)d 2.74( 38.88%) 0.0000 -0.0049 -0.2526 0.2734 -0.0585 0.0200 0.0116 0.1590 0.3536 0.0018 -0.1933 -0.3390 0.4075 0.0000 0.0000 0.0000 0.0000 0.3802 -0.0877 0.0000 0.0000 -0.0000 0.0000 0.2265 -0.2032 -0.3571 0.1283 40. (0.00006) RY*( 8) C 1 s( 15.05%)p 3.63( 54.65%)d 2.01( 30.29%) 41. (0.00003) RY*( 9) C 1 s( 50.03%)p 0.37( 18.56%)d 0.63( 31.41%) 42. (0.00003) RY*(10) C 1 s( 0.00%)p 1.00( 42.41%)d 1.36( 57.59%) 43. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 77.38%)d 0.29( 22.62%) 44. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 98.09%)d 0.02( 1.91%) 45. (0.00001) RY*(13) C 1 s( 45.85%)p 0.87( 40.07%)d 0.31( 14.08%) 46. (0.00000) RY*(14) C 1 s( 0.23%)p 2.61( 0.59%)d99.99( 99.19%) 47. (0.00000) RY*(15) C 1 s( 98.84%)p 0.01( 1.10%)d 0.00( 0.07%) 48. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 25.91%)d 2.86( 74.09%) 49. (0.00000) RY*(17) C 1 s( 3.77%)p10.18( 38.32%)d15.38( 57.92%) 50. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 51. (0.00000) RY*(19) C 1 s( 3.14%)p28.07( 88.10%)d 2.79( 8.76%) 52. (0.00000) RY*(20) C 1 s( 1.84%)p 0.60( 1.11%)d52.68( 97.04%) 53. (0.00001) RY*(21) C 1 s( 12.03%)p 6.77( 81.44%)d 0.54( 6.53%) 54. (0.00000) RY*(22) C 1 s( 0.89%)p 6.50( 5.77%)d99.99( 93.34%) 55. (0.01600) RY*( 1) C 2 s( 12.18%)p 7.20( 87.68%)d 0.01( 0.14%) -0.0000 0.0484 0.3450 -0.0055 -0.0198 -0.0338 -0.7558 0.0107 0.0168 0.0434 0.5494 -0.0192 -0.0046 -0.0000 -0.0000 -0.0000 -0.0000 -0.0354 -0.0057 -0.0000 -0.0000 -0.0000 -0.0000 -0.0083 0.0042 -0.0005 -0.0029 56. (0.00400) RY*( 2) C 2 s( 1.91%)p39.19( 74.66%)d12.30( 23.44%) -0.0000 0.0158 -0.0681 0.1187 -0.0093 0.0022 0.4784 0.0884 -0.0343 0.0130 0.6935 0.1662 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0596 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.4720 0.0677 0.0180 0.0553 57. (0.00195) RY*( 3) C 2 s( 12.14%)p 3.40( 41.24%)d 3.84( 46.62%) -0.0000 0.0076 0.3457 -0.0399 -0.0143 -0.0236 0.3997 -0.2357 0.0657 -0.0103 0.3385 -0.2772 0.0265 0.0000 0.0000 0.0000 0.0000 0.0739 -0.0187 0.0000 0.0000 0.0000 0.0000 0.6760 -0.0414 -0.0151 -0.0387 58. (0.00141) RY*( 4) C 2 s( 0.00%)p 1.00( 39.18%)d 1.55( 60.82%) 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 -0.0433 0.5652 -0.1772 0.1977 0.0000 0.0000 -0.5447 -0.1168 0.5011 0.2163 0.0000 0.0000 0.0000 0.0000 59. (0.00072) RY*( 5) C 2 s( 27.07%)p 1.36( 36.91%)d 1.33( 36.02%) 0.0000 -0.0058 0.5191 0.0233 0.0249 -0.0312 0.0790 -0.3426 0.1308 0.0283 -0.1755 0.3836 -0.2204 0.0000 0.0000 0.0000 0.0000 0.5346 -0.0861 0.0000 0.0000 0.0000 0.0000 -0.2473 -0.0120 0.0679 0.0338 60. (0.00062) RY*( 6) C 2 s( 0.00%)p 1.00( 19.57%)d 4.11( 80.43%) 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 0.0061 -0.4306 -0.0379 -0.0941 0.0000 0.0000 0.3332 0.1108 0.7704 0.2957 0.0000 0.0000 0.0000 0.0000 61. (0.00034) RY*( 7) C 2 s( 29.15%)p 1.09( 31.81%)d 1.34( 39.05%) 0.0000 -0.0083 0.4689 -0.2585 0.0685 0.0046 0.1127 -0.1558 0.1659 0.0024 -0.1844 -0.2767 0.3781 -0.0000 -0.0000 -0.0000 -0.0000 -0.4911 -0.0073 -0.0000 -0.0000 -0.0000 -0.0000 -0.3774 -0.0591 0.0458 -0.0340 62. (0.00028) RY*( 8) C 2 s( 23.07%)p 3.04( 70.12%)d 0.30( 6.81%) 0.0000 -0.0074 0.4728 0.0746 0.0384 -0.0047 0.1197 0.6971 -0.3602 0.0037 -0.1295 0.2324 -0.0206 0.0000 0.0000 0.0000 0.0000 -0.1178 -0.0567 0.0000 0.0000 0.0000 0.0000 0.1511 -0.0263 0.0175 0.1649 63. (0.00012) RY*( 9) C 2 s( 12.19%)p 1.70( 20.75%)d 5.50( 67.06%) -0.0000 0.0005 -0.0339 0.1004 0.3327 0.0021 -0.0240 -0.2000 0.0169 -0.0038 -0.0179 -0.0472 -0.4050 0.0000 0.0000 0.0000 0.0000 -0.3195 -0.0275 0.0000 0.0000 0.0000 0.0000 0.0659 0.1763 0.4732 0.5554 64. (0.00006) RY*(10) C 2 s( 21.87%)p 2.66( 58.18%)d 0.91( 19.95%) 65. (0.00004) RY*(11) C 2 s( 0.00%)p 1.00( 42.36%)d 1.36( 57.64%) 66. (0.00005) RY*(12) C 2 s( 53.78%)p 0.27( 14.52%)d 0.59( 31.70%) 67. (0.00001) RY*(13) C 2 s( 8.62%)p 0.94( 8.07%)d 9.67( 83.31%) 68. (0.00001) RY*(14) C 2 s( 6.96%)p 3.37( 23.47%)d10.00( 69.57%) 69. (0.00000) RY*(15) C 2 s( 63.44%)p 0.01( 0.57%)d 0.57( 35.99%) 70. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 71. (0.00000) RY*(17) C 2 s( 22.72%)p 1.48( 33.68%)d 1.92( 43.60%) 72. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 73. (0.00001) RY*(19) C 2 s( 4.50%)p19.97( 89.91%)d 1.24( 5.59%) 74. (0.00000) RY*(20) C 2 s( 0.50%)p16.96( 8.54%)d99.99( 90.95%) 75. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 76. (0.00000) RY*(22) C 2 s( 0.00%)p 1.00( 97.73%)d 0.02( 2.27%) 77. (0.00694) RY*( 1) C 3 s( 1.65%)p55.51( 91.48%)d 4.17( 6.87%) 0.0000 0.0018 0.1280 0.0045 0.0077 0.0091 0.0265 0.0099 -0.0213 0.0193 -0.9546 0.0177 -0.0383 -0.0000 -0.0000 -0.0000 -0.0000 0.0320 -0.1249 -0.0000 -0.0000 -0.0000 -0.0000 -0.0532 0.1892 0.1064 -0.0467 78. (0.00521) RY*( 2) C 3 s( 1.71%)p54.83( 93.81%)d 2.62( 4.48%) 0.0000 0.0004 0.1199 -0.0521 -0.0041 0.0195 0.9658 0.0040 -0.0507 -0.0147 0.0366 -0.0230 0.0198 0.0000 0.0000 0.0000 0.0000 0.1188 -0.1100 0.0000 0.0000 0.0000 0.0000 0.0582 -0.1202 0.0265 0.0024 79. (0.00116) RY*( 3) C 3 s( 57.40%)p 0.16( 9.47%)d 0.58( 33.12%) -0.0000 0.0076 0.7568 -0.0352 -0.0005 0.0001 -0.1799 0.0368 0.1360 -0.0125 0.1591 -0.1264 -0.0326 0.0000 0.0000 0.0000 0.0000 0.5130 -0.1705 0.0000 0.0000 0.0000 0.0000 0.1033 0.0828 0.1466 -0.0030 80. (0.00092) RY*( 4) C 3 s( 0.00%)p 1.00( 81.62%)d 0.23( 18.38%) 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 -0.0042 0.8907 0.0975 0.1152 0.0000 0.0000 0.2295 -0.2121 0.2362 -0.1741 0.0000 0.0000 0.0000 0.0000 81. (0.00080) RY*( 5) C 3 s( 12.07%)p 0.43( 5.20%)d 6.85( 82.73%) 0.0000 0.0150 0.3136 0.1479 0.0157 -0.0021 -0.0249 -0.0338 -0.0133 0.0019 -0.0767 -0.1719 0.1210 -0.0000 -0.0000 -0.0000 -0.0000 -0.5139 0.2477 -0.0000 -0.0000 -0.0000 -0.0000 0.5511 -0.3335 0.2519 -0.1531 82. (0.00060) RY*( 6) C 3 s( 10.85%)p 2.89( 31.33%)d 5.33( 57.82%) -0.0000 -0.0009 0.3291 -0.0151 -0.0030 0.0077 0.0832 0.3602 -0.3801 -0.0095 0.0836 -0.1325 0.0862 -0.0000 -0.0000 -0.0000 -0.0000 -0.2686 0.4313 -0.0000 -0.0000 -0.0000 -0.0000 -0.4161 0.3813 -0.0041 0.0381 83. (0.00047) RY*( 7) C 3 s( 0.00%)p 1.00( 2.42%)d40.31( 97.58%) 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 -0.0085 -0.0051 -0.1501 -0.0399 0.0000 0.0000 0.7046 0.5907 -0.2474 -0.2630 0.0000 0.0000 0.0000 0.0000 84. (0.00025) RY*( 8) C 3 s( 0.00%)p 1.00( 12.44%)d 7.04( 87.56%) 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 -0.0015 -0.1230 0.3280 0.0412 0.0000 0.0000 0.0923 0.4211 0.7886 0.2605 0.0000 0.0000 0.0000 0.0000 85. (0.00025) RY*( 9) C 3 s( 6.30%)p 8.54( 53.76%)d 6.34( 39.94%) -0.0000 -0.0045 0.2404 0.0697 -0.0175 -0.0143 0.0334 -0.6711 0.1227 0.0007 0.0845 -0.0600 0.2452 -0.0000 -0.0000 -0.0000 -0.0000 -0.3942 -0.3166 -0.0000 -0.0000 -0.0000 -0.0000 -0.2866 0.2142 -0.1247 0.0165 86. (0.00011) RY*(10) C 3 s( 17.26%)p 0.67( 11.63%)d 4.12( 71.11%) -0.0000 -0.0183 0.0578 0.3979 -0.1029 0.0101 0.0192 0.0328 -0.1646 0.0141 -0.0439 0.1498 0.2512 -0.0000 -0.0000 -0.0000 -0.0000 0.1320 0.0479 -0.0000 -0.0000 -0.0000 -0.0000 0.4298 0.2642 -0.6570 0.0724 87. (0.00009) RY*(11) C 3 s( 41.13%)p 0.13( 5.22%)d 1.30( 53.65%) 88. (0.00007) RY*(12) C 3 s( 21.02%)p 1.17( 24.58%)d 2.59( 54.40%) 89. (0.00008) RY*(13) C 3 s( 2.08%)p37.68( 78.46%)d 9.34( 19.45%) 90. (0.00005) RY*(14) C 3 s( 0.00%)p 1.00( 14.54%)d 5.88( 85.46%) 91. (0.00004) RY*(15) C 3 s( 15.54%)p 4.48( 69.67%)d 0.95( 14.79%) 92. (0.00004) RY*(16) C 3 s( 8.44%)p 7.07( 59.64%)d 3.78( 31.93%) 93. (0.00002) RY*(17) C 3 s( 0.69%)p91.57( 63.31%)d52.06( 35.99%) 94. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 10.19%)d 8.82( 89.81%) 95. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 97.67%)d 0.02( 2.33%) 96. (0.00000) RY*(20) C 3 s( 96.98%)p 0.02( 1.80%)d 0.01( 1.22%) 97. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 81.13%)d 0.23( 18.87%) 98. (0.00000) RY*(22) C 3 s( 6.98%)p 0.11( 0.77%)d13.22( 92.25%) 99. (0.00707) RY*( 1) C 4 s( 0.47%)p99.99( 92.78%)d14.29( 6.75%) 0.0000 -0.0187 0.0631 0.0137 0.0141 -0.0204 0.5572 -0.0312 0.0185 0.0164 -0.7844 0.0018 -0.0099 -0.0000 -0.0000 -0.0000 -0.0000 -0.0418 0.2532 -0.0000 -0.0000 -0.0000 -0.0000 0.0224 -0.0289 0.0159 -0.0004 100. (0.00298) RY*( 2) C 4 s( 0.25%)p99.99( 95.63%)d16.21( 4.12%) -0.0000 -0.0111 0.0463 -0.0020 0.0163 0.0166 0.7593 -0.1468 -0.0431 0.0306 0.5883 -0.0462 -0.0829 0.0000 0.0000 0.0000 0.0000 -0.0868 0.1120 0.0000 0.0000 0.0000 0.0000 -0.0294 0.0877 0.0971 -0.0557 101. (0.00101) RY*( 3) C 4 s( 60.32%)p 0.04( 2.34%)d 0.62( 37.35%) -0.0000 0.0073 0.7749 -0.0358 0.0372 0.0057 0.0754 0.0525 -0.0844 -0.0168 -0.0107 -0.0683 0.0521 0.0000 0.0000 0.0000 0.0000 0.4943 -0.3170 0.0000 0.0000 0.0000 0.0000 0.1311 -0.0796 0.0446 -0.0560 102. (0.00089) RY*( 4) C 4 s( 0.00%)p 1.00( 75.41%)d 0.33( 24.59%) 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 -0.0093 0.8203 0.2738 0.0784 0.0000 0.0000 -0.3852 0.0128 0.2041 -0.2359 0.0000 0.0000 0.0000 0.0000 103. (0.00062) RY*( 5) C 4 s( 5.36%)p 8.75( 46.87%)d 8.92( 47.77%) 0.0000 0.0020 0.2082 0.1008 -0.0076 -0.0013 -0.1100 -0.2986 0.2820 -0.0119 -0.0384 -0.3861 0.3704 0.0000 0.0000 0.0000 0.0000 -0.0481 0.1163 0.0000 0.0000 0.0000 0.0000 -0.4081 0.5430 0.0044 -0.0215 104. (0.00036) RY*( 6) C 4 s( 0.00%)p 1.00( 1.28%)d76.96( 98.72%) 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 0.0100 0.0492 0.0698 0.0737 0.0000 0.0000 0.3114 0.4994 0.6954 0.3965 0.0000 0.0000 0.0000 0.0000 105. (0.00030) RY*( 7) C 4 s( 17.25%)p 0.78( 13.44%)d 4.02( 69.32%) -0.0000 0.0088 0.3972 -0.1203 0.0113 0.0019 -0.2048 -0.0193 -0.0367 -0.0306 0.0611 -0.2862 -0.0644 0.0000 0.0000 0.0000 0.0000 -0.5317 0.4027 0.0000 0.0000 0.0000 0.0000 0.4806 -0.0923 0.0926 -0.0132 106. (0.00020) RY*( 8) C 4 s( 8.73%)p 7.58( 66.17%)d 2.87( 25.10%) -0.0000 0.0080 0.2693 0.0919 0.0793 0.0160 -0.0592 -0.0568 0.2743 0.0012 0.0512 0.7107 0.2678 -0.0000 -0.0000 -0.0000 -0.0000 -0.2220 0.1350 -0.0000 -0.0000 -0.0000 -0.0000 -0.2082 -0.1927 0.2706 -0.1725 107. (0.00014) RY*( 9) C 4 s( 24.77%)p 1.60( 39.70%)d 1.43( 35.52%) 0.0000 -0.0194 0.0503 0.4926 -0.0471 -0.0127 -0.0777 -0.5075 -0.2930 0.0003 0.0464 0.2072 0.0484 0.0000 0.0000 0.0000 0.0000 0.1734 0.2724 0.0000 0.0000 0.0000 0.0000 0.1784 -0.0381 -0.4586 0.0855 108. (0.00010) RY*(10) C 4 s( 0.00%)p 1.00( 73.56%)d 0.36( 26.44%) 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 -0.0036 -0.5035 0.6921 -0.0546 0.0000 0.0000 -0.2265 0.0856 0.2336 -0.3889 0.0000 0.0000 0.0000 0.0000 109. (0.00006) RY*(11) C 4 s( 8.25%)p 6.56( 54.08%)d 4.57( 37.67%) 110. (0.00005) RY*(12) C 4 s( 41.22%)p 0.45( 18.36%)d 0.98( 40.42%) 111. (0.00003) RY*(13) C 4 s( 5.31%)p 2.13( 11.30%)d15.69( 83.38%) 112. (0.00001) RY*(14) C 4 s( 23.81%)p 0.60( 14.36%)d 2.60( 61.84%) 113. (0.00001) RY*(15) C 4 s( 0.00%)p 1.00( 31.29%)d 2.20( 68.71%) 114. (0.00001) RY*(16) C 4 s( 4.17%)p20.19( 84.21%)d 2.78( 11.62%) 115. (0.00001) RY*(17) C 4 s( 8.57%)p 6.08( 52.11%)d 4.59( 39.32%) 116. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 18.00%)d 4.56( 82.00%) 117. (0.00000) RY*(19) C 4 s( 89.36%)p 0.09( 7.92%)d 0.03( 2.72%) 118. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 119. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 1.10%)d89.99( 98.90%) 120. (0.00000) RY*(22) C 4 s( 2.28%)p 0.38( 0.86%)d42.41( 96.85%) 121. (0.00634) RY*( 1) C 5 s( 0.16%)p99.99( 88.58%)d71.75( 11.26%) 0.0000 -0.0210 0.0328 -0.0068 0.0019 -0.0306 0.8899 0.0655 0.0324 -0.0096 0.2935 0.0306 0.0199 0.0000 0.0000 0.0000 0.0000 0.0478 -0.1722 0.0000 0.0000 0.0000 0.0000 0.0941 -0.2613 0.0557 -0.0208 122. (0.00216) RY*( 2) C 5 s( 0.03%)p99.99( 99.77%)d 5.51( 0.19%) 0.0000 -0.0002 0.0065 -0.0082 0.0153 0.0149 0.3050 0.0338 -0.0676 -0.0454 -0.9140 -0.0910 0.2304 -0.0000 -0.0000 -0.0000 -0.0000 -0.0308 0.0255 -0.0000 -0.0000 -0.0000 -0.0000 0.0019 -0.0052 -0.0142 0.0087 123. (0.00079) RY*( 3) C 5 s( 0.00%)p 1.00( 78.55%)d 0.27( 21.45%) 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 -0.0153 0.8550 -0.2005 0.1185 0.0000 0.0000 -0.4224 0.1262 -0.0287 0.1390 0.0000 0.0000 0.0000 0.0000 124. (0.00074) RY*( 4) C 5 s( 47.30%)p 0.30( 14.39%)d 0.81( 38.32%) 0.0000 0.0072 0.6854 -0.0527 0.0185 0.0132 0.0983 -0.1323 -0.1884 0.0007 0.0687 0.2553 0.1057 0.0000 0.0000 0.0000 0.0000 -0.3436 0.4181 0.0000 0.0000 0.0000 0.0000 -0.2554 0.0778 0.1048 -0.0898 125. (0.00057) RY*( 5) C 5 s( 8.51%)p 4.84( 41.16%)d 5.91( 50.33%) -0.0000 0.0067 0.2908 -0.0075 -0.0212 0.0036 0.0930 0.1398 -0.0102 0.0050 0.0050 -0.5532 -0.2779 -0.0000 -0.0000 -0.0000 -0.0000 0.0614 -0.3610 -0.0000 -0.0000 -0.0000 -0.0000 -0.3587 0.4618 0.1339 -0.0968 126. (0.00033) RY*( 6) C 5 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) 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 -0.0649 -0.0330 0.0435 0.0000 0.0000 -0.0645 -0.2707 0.7980 0.5278 0.0000 0.0000 0.0000 0.0000 127. (0.00018) RY*( 7) C 5 s( 50.98%)p 0.32( 16.38%)d 0.64( 32.64%) 0.0000 -0.0034 0.4418 0.5601 -0.0298 0.0119 -0.1713 0.1612 -0.2517 0.0004 -0.0937 0.0477 -0.1841 -0.0000 -0.0000 -0.0000 -0.0000 0.1492 -0.2912 -0.0000 -0.0000 -0.0000 -0.0000 0.1779 -0.4012 -0.1621 0.0198 128. (0.00011) RY*( 8) C 5 s( 23.87%)p 0.15( 3.67%)d 3.04( 72.46%) 0.0000 -0.0181 -0.2650 0.4085 0.0349 -0.0297 0.0812 0.0888 0.1074 -0.0050 0.0559 0.0247 0.0779 0.0000 0.0000 0.0000 0.0000 -0.4487 -0.0437 0.0000 0.0000 0.0000 0.0000 -0.5300 -0.0103 -0.4703 0.1385 129. (0.00006) RY*( 9) C 5 s( 23.39%)p 0.92( 21.62%)d 2.35( 55.00%) 130. (0.00004) RY*(10) C 5 s( 3.58%)p15.51( 55.53%)d11.42( 40.89%) 131. (0.00001) RY*(11) C 5 s( 16.49%)p 2.29( 37.74%)d 2.78( 45.77%) 132. (0.00002) RY*(12) C 5 s( 0.00%)p 1.00( 31.42%)d 2.18( 68.58%) 133. (0.00000) RY*(13) C 5 s( 91.24%)p 0.04( 3.37%)d 0.06( 5.40%) 134. (0.00000) RY*(14) C 5 s( 0.00%)p 1.00( 82.55%)d 0.21( 17.45%) 135. (0.00001) RY*(15) C 5 s( 3.70%)p11.52( 42.62%)d14.51( 53.68%) 136. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 1.39%)d70.89( 98.61%) 137. (0.00001) RY*(17) C 5 s( 10.99%)p 7.54( 82.78%)d 0.57( 6.24%) 138. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 92.34%)d 0.08( 7.66%) 139. (0.00001) RY*(19) C 5 s( 13.62%)p 1.85( 25.21%)d 4.49( 61.17%) 140. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 13.05%)d 6.66( 86.95%) 141. (0.00001) RY*(21) C 5 s( 5.63%)p11.08( 62.34%)d 5.69( 32.04%) 142. (0.00000) RY*(22) C 5 s( 0.65%)p 7.73( 5.00%)d99.99( 94.36%) 143. (0.00651) RY*( 1) C 6 s( 1.35%)p66.67( 90.24%)d 6.21( 8.41%) 0.0000 -0.0207 0.1119 -0.0202 0.0134 -0.0060 0.2066 -0.0127 0.0086 -0.0308 0.9230 -0.0723 0.0364 0.0000 0.0000 0.0000 0.0000 0.0248 -0.1190 0.0000 0.0000 0.0000 0.0000 -0.0493 0.2528 0.0492 -0.0229 144. (0.00217) RY*( 2) C 6 s( 0.02%)p99.99( 99.37%)d30.84( 0.61%) -0.0000 0.0001 0.0116 0.0076 0.0019 -0.0469 -0.9392 0.0724 0.2390 0.0105 0.2092 -0.0175 -0.0538 -0.0000 -0.0000 -0.0000 -0.0000 -0.0565 0.0457 -0.0000 -0.0000 -0.0000 -0.0000 -0.0194 0.0201 0.0025 -0.0031 145. (0.00097) RY*( 3) C 6 s( 44.76%)p 0.05( 2.12%)d 1.19( 53.12%) -0.0000 0.0075 0.6650 -0.0663 0.0301 0.0033 0.0274 0.0316 -0.0244 0.0103 0.0749 0.0749 -0.0870 0.0000 0.0000 0.0000 0.0000 -0.2398 0.1558 0.0000 0.0000 0.0000 0.0000 0.5458 -0.3752 0.0655 -0.0801 146. (0.00082) RY*( 4) C 6 s( 0.00%)p 1.00( 78.15%)d 0.28( 21.85%) 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 -0.0110 0.8583 0.1785 0.1135 0.0000 0.0000 -0.1620 -0.0035 -0.4029 0.1731 0.0000 0.0000 0.0000 0.0000 147. (0.00068) RY*( 5) C 6 s( 0.00%)p 1.00( 50.68%)d 0.97( 49.32%) 0.0000 0.0000 0.0011 -0.0005 0.0002 0.0031 -0.0609 0.6538 -0.2258 -0.0003 0.0033 -0.1478 0.0526 0.0000 0.0000 0.0000 0.0000 0.3164 -0.5651 0.0000 0.0000 0.0000 0.0000 0.1125 -0.2471 0.0008 0.0018 148. (0.00037) RY*( 6) C 6 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 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 -0.0078 0.0498 -0.0062 0.0092 0.0000 0.0000 0.7177 0.6455 -0.2332 -0.1053 0.0000 0.0000 0.0000 0.0000 149. (0.00016) RY*( 7) C 6 s( 56.96%)p 0.27( 15.14%)d 0.49( 27.90%) -0.0000 -0.0043 0.4926 0.5712 -0.0253 0.0035 -0.0296 -0.0440 -0.0592 0.0106 -0.1842 -0.2006 -0.2661 0.0000 0.0000 0.0000 0.0000 0.0222 -0.1976 0.0000 0.0000 0.0000 0.0000 -0.1304 0.4276 -0.1976 0.0244 150. (0.00012) RY*( 8) C 6 s( 37.18%)p 0.08( 2.97%)d 1.61( 59.85%) -0.0000 0.0197 0.4451 -0.4097 -0.0734 0.0083 -0.0142 0.0262 0.0140 0.0318 -0.1123 0.0864 -0.0862 -0.0000 -0.0000 -0.0000 -0.0000 0.2340 0.0104 -0.0000 -0.0000 -0.0000 -0.0000 -0.5648 0.0109 0.4582 -0.1208 151. (0.00005) RY*( 9) C 6 s( 0.17%)p99.99( 73.66%)d99.99( 26.17%) 152. (0.00004) RY*(10) C 6 s( 16.72%)p 3.12( 52.22%)d 1.86( 31.07%) 153. (0.00001) RY*(11) C 6 s( 14.09%)p 1.45( 20.38%)d 4.65( 65.53%) 154. (0.00001) RY*(12) C 6 s( 1.89%)p25.63( 48.49%)d26.23( 49.62%) 155. (0.00000) RY*(13) C 6 s( 77.73%)p 0.23( 17.49%)d 0.06( 4.78%) 156. (0.00000) RY*(14) C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 157. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 158. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 159. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 18.70%)d 4.35( 81.30%) 160. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 2.38%)d41.06( 97.62%) 161. (0.00001) RY*(19) C 6 s( 14.07%)p 1.91( 26.84%)d 4.20( 59.09%) 162. (0.00001) RY*(20) C 6 s( 7.07%)p12.03( 85.02%)d 1.12( 7.91%) 163. (0.00001) RY*(21) C 6 s( 27.11%)p 0.50( 13.57%)d 2.19( 59.31%) 164. (0.00000) RY*(22) C 6 s( 1.02%)p 1.91( 1.94%)d95.60( 97.04%) 165. (0.00663) RY*( 1) C 7 s( 0.19%)p99.99( 89.65%)d54.47( 10.16%) 0.0000 -0.0212 0.0358 -0.0105 0.0049 0.0225 -0.7223 -0.0372 -0.0159 -0.0241 0.6070 0.0488 0.0363 -0.0000 -0.0000 -0.0000 -0.0000 -0.0967 0.2963 -0.0000 -0.0000 -0.0000 -0.0000 0.0257 -0.0371 0.0469 -0.0157 166. (0.00219) RY*( 2) C 7 s( 0.33%)p99.99( 99.51%)d 0.46( 0.15%) -0.0000 -0.0006 0.0559 -0.0133 -0.0057 0.0316 0.6228 0.0829 -0.1507 0.0362 0.7338 0.0968 -0.1659 0.0000 0.0000 0.0000 0.0000 -0.0067 0.0126 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0097 0.0208 -0.0108 167. (0.00093) RY*( 3) C 7 s( 0.00%)p 1.00( 81.10%)d 0.23( 18.90%) 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 -0.0126 0.8738 -0.1872 0.1107 0.0000 0.0000 0.3283 -0.1098 -0.2393 0.1093 0.0000 0.0000 0.0000 0.0000 168. (0.00075) RY*( 4) C 7 s( 57.67%)p 0.11( 6.35%)d 0.62( 35.97%) -0.0000 0.0090 0.7577 -0.0496 0.0120 -0.0133 -0.1071 0.0929 0.1905 0.0078 0.0507 0.0461 -0.0473 -0.0000 -0.0000 -0.0000 -0.0000 0.4676 -0.3228 -0.0000 -0.0000 -0.0000 -0.0000 0.0170 -0.0913 0.1331 -0.1027 169. (0.00058) RY*( 5) C 7 s( 0.93%)p48.27( 44.78%)d58.53( 54.29%) 0.0000 0.0033 0.0808 -0.0502 -0.0151 0.0026 -0.0613 -0.3772 -0.1866 0.0039 0.0315 -0.4528 -0.2467 0.0000 0.0000 0.0000 0.0000 0.0866 -0.0541 0.0000 0.0000 0.0000 0.0000 -0.3267 0.6465 0.0762 -0.0444 170. (0.00034) RY*( 6) C 7 s( 0.00%)p 1.00( 1.50%)d65.79( 98.50%) 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 0.0083 -0.0995 -0.0706 0.0038 0.0000 0.0000 0.5290 0.4357 0.4678 0.5445 0.0000 0.0000 0.0000 0.0000 171. (0.00017) RY*( 7) C 7 s( 50.06%)p 0.29( 14.61%)d 0.71( 35.33%) -0.0000 -0.0028 0.4381 0.5542 -0.0380 -0.0113 0.1076 -0.1116 0.1189 0.0067 -0.1607 0.1276 -0.2561 0.0000 0.0000 0.0000 0.0000 -0.2703 0.5058 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0571 -0.1452 0.0038 172. (0.00011) RY*( 8) C 7 s( 14.41%)p 0.36( 5.14%)d 5.58( 80.45%) 0.0000 -0.0235 -0.2000 0.3205 0.0290 0.0231 -0.0385 -0.1325 -0.0784 -0.0194 0.0821 0.1012 0.0912 0.0000 0.0000 0.0000 0.0000 0.6429 0.0403 0.0000 0.0000 0.0000 0.0000 -0.0729 0.0122 -0.5851 0.2043 173. (0.00007) RY*( 9) C 7 s( 38.68%)p 0.52( 19.94%)d 1.07( 41.38%) 174. (0.00004) RY*(10) C 7 s( 2.46%)p23.80( 58.60%)d15.81( 38.94%) 175. (0.00001) RY*(11) C 7 s( 3.37%)p18.51( 62.42%)d10.14( 34.21%) 176. (0.00001) RY*(12) C 7 s( 6.89%)p 7.43( 51.17%)d 6.09( 41.94%) 177. (0.00001) RY*(13) C 7 s( 4.91%)p12.61( 61.98%)d 6.74( 33.10%) 178. (0.00002) RY*(14) C 7 s( 2.45%)p23.02( 56.40%)d16.79( 41.15%) 179. (0.00000) RY*(15) C 7 s( 0.00%)p 1.00( 99.20%)d 0.01( 0.80%) 180. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 9.32%)d 9.73( 90.68%) 181. (0.00001) RY*(17) C 7 s( 0.00%)p 1.00( 8.73%)d10.46( 91.27%) 182. (0.00001) RY*(18) C 7 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 183. (0.00001) RY*(19) C 7 s( 26.23%)p 0.77( 20.32%)d 2.04( 53.45%) 184. (0.00000) RY*(20) C 7 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 185. (0.00000) RY*(21) C 7 s( 89.51%)p 0.07( 6.02%)d 0.05( 4.48%) 186. (0.00000) RY*(22) C 7 s( 2.03%)p 1.61( 3.26%)d46.62( 94.71%) 187. (0.00601) RY*( 1) C 8 s( 1.02%)p89.19( 90.93%)d 7.90( 8.05%) 0.0000 -0.0194 0.0922 0.0291 0.0218 0.0221 -0.9059 0.0912 -0.0241 0.0126 -0.2795 -0.0296 -0.0125 -0.0000 -0.0000 -0.0000 -0.0000 0.0301 -0.1740 -0.0000 -0.0000 -0.0000 -0.0000 0.0248 -0.2181 0.0312 -0.0110 188. (0.00184) RY*( 2) C 8 s( 3.11%)p30.31( 94.12%)d 0.89( 2.77%) 0.0000 0.0111 0.1654 0.0598 0.0042 0.0077 0.2575 -0.0435 -0.0429 -0.0332 -0.9022 0.1266 0.2002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0264 0.0660 -0.0000 -0.0000 -0.0000 -0.0000 -0.1360 0.0415 -0.0453 0.0201 189. (0.00105) RY*( 3) C 8 s( 0.00%)p 1.00( 81.68%)d 0.22( 18.32%) 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 -0.0102 0.8649 0.2423 0.0994 0.0000 0.0000 0.3757 -0.1136 0.1065 -0.1334 0.0000 0.0000 0.0000 0.0000 190. (0.00090) RY*( 4) C 8 s( 36.06%)p 0.26( 9.23%)d 1.52( 54.71%) -0.0000 0.0031 0.5983 -0.0264 0.0436 -0.0082 -0.1536 -0.0882 0.1508 0.0004 0.1518 0.0641 -0.1046 0.0000 0.0000 0.0000 0.0000 -0.4594 0.3944 0.0000 0.0000 0.0000 0.0000 -0.3573 0.2255 0.0182 -0.0410 191. (0.00058) RY*( 5) C 8 s( 14.07%)p 3.62( 50.97%)d 2.49( 34.97%) -0.0000 0.0008 0.3740 -0.0239 -0.0143 -0.0082 0.0483 -0.0014 -0.0228 -0.0123 0.0735 -0.6165 0.3480 -0.0000 -0.0000 -0.0000 -0.0000 0.2229 -0.4361 -0.0000 -0.0000 -0.0000 -0.0000 -0.1733 0.2816 -0.0074 -0.0197 192. (0.00043) RY*( 6) C 8 s( 0.00%)p 1.00( 1.89%)d51.81( 98.11%) 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 0.0736 -0.0704 0.0921 0.0000 0.0000 -0.2300 -0.1565 0.7872 0.5329 0.0000 0.0000 0.0000 0.0000 193. (0.00024) RY*( 7) C 8 s( 12.71%)p 2.22( 28.20%)d 4.65( 59.09%) -0.0000 -0.0093 0.2752 -0.2212 -0.0487 -0.0016 0.0892 -0.2930 0.1641 -0.0138 -0.0738 -0.3357 -0.2072 -0.0000 -0.0000 -0.0000 -0.0000 -0.0690 0.0890 -0.0000 -0.0000 -0.0000 -0.0000 0.4385 -0.3800 -0.4091 0.2722 194. (0.00015) RY*( 8) C 8 s( 42.78%)p 0.89( 38.01%)d 0.45( 19.20%) 0.0000 -0.0042 0.0170 0.6489 -0.0808 0.0089 0.1381 0.4209 0.3104 -0.0127 -0.0418 -0.1655 -0.2412 0.0000 0.0000 0.0000 0.0000 -0.3185 -0.2357 0.0000 0.0000 0.0000 0.0000 0.0397 -0.1187 -0.1111 -0.0837 195. (0.00015) RY*( 9) C 8 s( 14.61%)p 0.50( 7.35%)d 5.34( 78.03%) -0.0000 0.0271 0.3724 -0.0809 0.0131 -0.0221 0.1172 0.0063 0.1641 -0.0161 -0.0490 0.1054 -0.1363 0.0000 0.0000 0.0000 0.0000 0.1311 -0.0850 0.0000 0.0000 0.0000 0.0000 0.4628 -0.0550 0.6477 -0.3452 196. (0.00009) RY*(10) C 8 s( 0.00%)p 1.00( 31.95%)d 2.13( 68.05%) 197. (0.00007) RY*(11) C 8 s( 17.90%)p 3.19( 57.01%)d 1.40( 25.10%) 198. (0.00005) RY*(12) C 8 s( 13.59%)p 1.92( 26.14%)d 4.43( 60.27%) 199. (0.00004) RY*(13) C 8 s( 30.11%)p 0.58( 17.60%)d 1.74( 52.29%) 200. (0.00002) RY*(14) C 8 s( 11.15%)p 4.43( 49.36%)d 3.54( 39.49%) 201. (0.00002) RY*(15) C 8 s( 10.78%)p 7.07( 76.20%)d 1.21( 13.03%) 202. (0.00003) RY*(16) C 8 s( 0.00%)p 1.00( 69.90%)d 0.43( 30.10%) 203. (0.00000) RY*(17) C 8 s( 89.26%)p 0.08( 6.98%)d 0.04( 3.76%) 204. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 16.17%)d 5.18( 83.83%) 205. (0.00001) RY*(19) C 8 s( 2.81%)p16.55( 46.56%)d18.00( 50.63%) 206. (0.00000) RY*(20) C 8 s( 0.00%)p 1.00( 94.85%)d 0.05( 5.15%) 207. (0.00000) RY*(21) C 8 s( 0.00%)p 1.00( 3.59%)d26.86( 96.41%) 208. (0.00000) RY*(22) C 8 s( 0.17%)p 8.40( 1.46%)d99.99( 98.36%) 209. (0.00057) RY*( 1) H 9 s( 98.74%)p 0.01( 1.26%) -0.0017 0.9937 -0.0028 -0.0148 -0.1112 0.0000 210. (0.00021) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 211. (0.00017) RY*( 3) H 9 s( 92.18%)p 0.08( 7.82%) 0.0053 0.0126 0.9600 0.2747 0.0524 0.0000 212. (0.00006) RY*( 4) H 9 s( 3.36%)p28.74( 96.64%) 213. (0.00004) RY*( 5) H 9 s( 5.76%)p16.36( 94.24%) 214. (0.00055) RY*( 1) H 10 s( 98.92%)p 0.01( 1.08%) 0.0027 0.9946 0.0065 0.0565 -0.0871 0.0000 215. (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 216. (0.00015) RY*( 3) H 10 s( 92.82%)p 0.08( 7.18%) 0.0046 -0.0329 0.9629 0.2086 -0.1681 0.0000 217. (0.00005) RY*( 4) H 10 s( 3.42%)p28.23( 96.58%) 218. (0.00004) RY*( 5) H 10 s( 4.88%)p19.51( 95.12%) 219. (0.00045) RY*( 1) H 11 s( 97.68%)p 0.02( 2.32%) 0.0035 0.9882 0.0136 -0.0306 -0.1492 0.0000 220. (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 221. (0.00016) RY*( 3) H 11 s( 93.93%)p 0.06( 6.07%) 0.0042 -0.0513 0.9678 -0.0522 -0.2408 0.0000 222. (0.00005) RY*( 4) H 11 s( 0.00%)p 1.00(100.00%) 223. (0.00004) RY*( 5) H 11 s( 8.44%)p10.86( 91.56%) 224. (0.00053) RY*( 1) H 12 s( 98.96%)p 0.01( 1.04%) -0.0027 0.9947 -0.0069 0.0878 0.0522 0.0000 225. (0.00020) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 226. (0.00016) RY*( 3) H 12 s( 92.49%)p 0.08( 7.51%) 0.0047 0.0333 0.9611 -0.2683 -0.0561 0.0000 227. (0.00005) RY*( 4) H 12 s( 0.14%)p99.99( 99.86%) 228. (0.00004) RY*( 5) H 12 s( 8.45%)p10.83( 91.55%) 229. (0.00103) RY*( 1) H 13 s( 97.37%)p 0.03( 2.63%) -0.0025 0.9867 -0.0004 -0.0980 -0.1294 0.0000 230. (0.00019) RY*( 2) H 13 s( 85.13%)p 0.17( 14.87%) 0.0075 0.0068 0.9226 -0.2824 0.2627 0.0000 231. (0.00018) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 232. (0.00006) RY*( 4) H 13 s( 3.75%)p25.70( 96.25%) 233. (0.00004) RY*( 5) H 13 s( 13.81%)p 6.24( 86.19%) 234. (0.00468) RY*( 1) O 14 s( 1.89%)p51.12( 96.84%)d 0.67( 1.27%) 0.0000 0.0003 0.1296 -0.0463 0.0018 -0.0085 0.6733 0.0056 -0.0109 -0.0165 0.7170 0.0198 -0.0114 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0081 0.0000 0.0000 0.0000 0.0000 -0.0203 -0.1097 -0.0053 0.0001 235. (0.00078) RY*( 2) O 14 s( 0.00%)p 1.00( 94.43%)d 0.06( 5.57%) 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 0.9714 -0.0006 0.0260 0.0000 0.0000 0.1657 -0.1433 0.0317 0.0818 0.0000 0.0000 0.0000 0.0000 236. (0.00058) RY*( 3) O 14 s( 59.71%)p 0.54( 32.18%)d 0.14( 8.11%) 0.0000 -0.0015 0.7600 -0.1396 -0.0069 -0.0059 -0.3895 -0.3125 -0.0446 -0.0123 0.2185 0.1410 0.0514 0.0000 0.0000 0.0000 0.0000 0.0975 0.0372 0.0000 0.0000 0.0000 0.0000 0.2525 -0.0515 -0.0548 0.0290 237. (0.00022) RY*( 4) O 14 s( 15.17%)p 3.96( 60.15%)d 1.63( 24.68%) -0.0000 0.0133 0.2806 -0.2694 0.0159 0.0114 0.5195 0.0937 0.0113 -0.0367 -0.5578 -0.0865 -0.0513 0.0000 0.0000 0.0000 0.0000 0.3436 -0.0350 0.0000 0.0000 0.0000 0.0000 0.3324 -0.1103 0.0694 -0.0089 238. (0.00013) RY*( 5) O 14 s( 13.64%)p 1.79( 24.40%)d 4.54( 61.96%) -0.0000 0.0034 0.3604 0.0794 -0.0136 0.0301 0.2450 -0.2978 0.0271 0.0240 -0.2663 -0.0004 0.1489 -0.0000 -0.0000 -0.0000 -0.0000 -0.1439 0.0817 -0.0000 -0.0000 -0.0000 -0.0000 -0.7248 0.2564 0.0291 0.0175 239. (0.00009) RY*( 6) O 14 s( 0.00%)p 1.00( 17.42%)d 4.74( 82.58%) 240. (0.00009) RY*( 7) O 14 s( 10.46%)p 2.70( 28.27%)d 5.86( 61.28%) 241. (0.00004) RY*( 8) O 14 s( 16.72%)p 4.72( 78.92%)d 0.26( 4.36%) 242. (0.00004) RY*( 9) O 14 s( 2.18%)p12.11( 26.42%)d32.71( 71.39%) 243. (0.00002) RY*(10) O 14 s( 11.06%)p 5.76( 63.71%)d 2.28( 25.23%) 244. (0.00000) RY*(11) O 14 s( 0.00%)p 1.00( 64.90%)d 0.54( 35.10%) 245. (0.00000) RY*(12) O 14 s( 0.00%)p 1.00( 99.34%)d 0.01( 0.66%) 246. (0.00000) RY*(13) O 14 s( 65.38%)p 0.19( 12.23%)d 0.34( 22.40%) 247. (0.00000) RY*(14) O 14 s( 0.06%)p37.85( 2.42%)d99.99( 97.51%) 248. (0.00000) RY*(15) O 14 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 249. (0.00000) RY*(16) O 14 s( 0.00%)p 1.00( 3.15%)d30.72( 96.85%) 250. (0.00000) RY*(17) O 14 s( 99.94%)p 0.00( 0.02%)d 0.00( 0.04%) 251. (0.00000) RY*(18) O 14 s( 0.00%)p 1.00( 1.31%)d75.62( 98.69%) 252. (0.00000) RY*(19) O 14 s( 1.51%)p58.35( 88.34%)d 6.70( 10.15%) 253. (0.00000) RY*(20) O 14 s( 0.00%)p 1.00( 1.71%)d57.35( 98.28%) 254. (0.00000) RY*(21) O 14 s( 2.29%)p36.34( 83.11%)d 6.38( 14.60%) 255. (0.00000) RY*(22) O 14 s( 0.02%)p99.99( 2.09%)d99.99( 97.89%) 256. (0.00142) RY*( 1) H 15 s( 98.07%)p 0.02( 1.93%) -0.0025 0.9903 -0.0013 -0.0959 -0.1005 0.0000 257. (0.00012) RY*( 2) H 15 s( 59.84%)p 0.67( 40.16%) 0.0061 -0.0108 0.7734 -0.5127 0.3726 0.0000 258. (0.00011) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 259. (0.00009) RY*( 4) H 15 s( 18.93%)p 4.28( 81.07%) 260. (0.00003) RY*( 5) H 15 s( 23.18%)p 3.31( 76.82%) 261. (0.00088) RY*( 1) H 16 s( 96.72%)p 0.03( 3.28%) -0.0031 0.9835 -0.0016 -0.1405 -0.0229 -0.1119 262. (0.00012) RY*( 2) H 16 s( 31.83%)p 2.14( 68.17%) 0.0008 -0.0396 0.5628 -0.6703 0.0184 0.4818 263. (0.00013) RY*( 3) H 16 s( 9.07%)p10.02( 90.93%) 0.0002 0.0849 0.2890 0.3502 0.8784 0.1230 264. (0.00007) RY*( 4) H 16 s( 56.75%)p 0.76( 43.25%) 265. (0.00003) RY*( 5) H 16 s( 5.65%)p16.69( 94.35%) 266. (0.00088) RY*( 1) H 17 s( 96.72%)p 0.03( 3.28%) -0.0031 0.9835 -0.0016 -0.1405 -0.0229 0.1119 267. (0.00012) RY*( 2) H 17 s( 31.83%)p 2.14( 68.17%) 0.0008 -0.0396 0.5628 -0.6703 0.0184 -0.4818 268. (0.00013) RY*( 3) H 17 s( 9.07%)p10.02( 90.93%) 0.0002 0.0849 0.2890 0.3502 0.8784 -0.1230 269. (0.00007) RY*( 4) H 17 s( 56.75%)p 0.76( 43.25%) 270. (0.00003) RY*( 5) H 17 s( 5.65%)p16.69( 94.35%) 271. (0.05365) BD*( 1) C 1 - C 2 ( 49.01%) 0.7001* C 1 s( 28.25%)p 2.53( 71.61%)d 0.00( 0.14%) 0.0002 0.5315 0.0091 -0.0024 0.0004 -0.7960 0.0085 0.0118 0.0006 -0.2867 -0.0084 0.0069 0.0001 0.0000 0.0000 0.0000 0.0000 0.0218 -0.0015 -0.0000 0.0000 0.0000 -0.0000 0.0250 -0.0012 -0.0173 -0.0002 ( 50.99%) -0.7141* C 2 s( 34.22%)p 1.92( 65.74%)d 0.00( 0.03%) -0.0001 0.5848 0.0152 -0.0023 0.0000 0.7600 0.0132 -0.0116 -0.0051 0.2814 -0.0172 0.0036 -0.0045 -0.0000 -0.0000 -0.0000 -0.0000 0.0095 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0139 -0.0035 -0.0044 0.0016 272. (0.00408) BD*( 1) C 1 - H 15 ( 38.59%) 0.6212* C 1 s( 24.59%)p 3.06( 75.34%)d 0.00( 0.07%) 0.0000 -0.4958 0.0047 -0.0016 -0.0003 -0.0181 0.0129 -0.0047 -0.0000 -0.8677 -0.0066 -0.0062 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0006 0.0021 -0.0000 -0.0000 -0.0000 0.0000 0.0209 0.0068 0.0152 0.0019 ( 61.41%) -0.7836* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0010 -0.0004 -0.0012 0.0155 -0.0000 273. (0.00586) BD*( 1) C 1 - H 16 ( 39.31%) 0.6270* C 1 s( 23.56%)p 3.24( 76.34%)d 0.00( 0.11%) 0.0001 -0.4854 0.0023 -0.0012 0.0003 -0.4266 0.0109 -0.0032 0.0008 0.2861 0.0110 -0.0022 0.0002 -0.7066 -0.0006 -0.0016 -0.0013 0.0096 0.0009 -0.0156 -0.0050 0.0216 -0.0018 -0.0018 0.0001 -0.0147 -0.0028 ( 60.69%) -0.7790* H 16 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 0.0074 -0.0044 0.0122 274. (0.00586) BD*( 1) C 1 - H 17 ( 39.31%) 0.6270* C 1 s( 23.56%)p 3.24( 76.34%)d 0.00( 0.11%) 0.0001 -0.4854 0.0023 -0.0012 0.0003 -0.4266 0.0109 -0.0032 0.0008 0.2861 0.0110 -0.0022 0.0002 0.7066 0.0006 0.0016 0.0013 0.0096 0.0009 0.0156 0.0050 -0.0216 0.0018 -0.0018 0.0001 -0.0147 -0.0028 ( 60.69%) -0.7790* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 0.0074 -0.0044 -0.0122 275. (0.06874) BD*( 1) C 2 - C 3 ( 52.15%) 0.7222* C 2 s( 35.07%)p 1.85( 64.88%)d 0.00( 0.05%) -0.0002 -0.5921 -0.0122 -0.0044 -0.0013 0.1639 0.0031 -0.0008 -0.0028 0.7884 0.0112 -0.0115 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0077 0.0013 0.0000 0.0000 0.0000 0.0000 0.0187 -0.0036 0.0042 -0.0061 ( 47.85%) -0.6917* C 3 s( 30.56%)p 2.27( 69.38%)d 0.00( 0.06%) 0.0001 -0.5528 -0.0066 -0.0019 0.0003 -0.1685 -0.0069 0.0033 0.0013 -0.8155 -0.0177 0.0056 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0076 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0171 0.0105 0.0109 0.0030 276. (0.01126) BD*( 1) C 2 - O 14 ( 65.59%) 0.8099* C 2 s( 30.60%)p 2.26( 69.29%)d 0.00( 0.11%) 0.0000 0.5516 -0.0418 -0.0025 -0.0026 -0.6266 0.0405 0.0069 0.0012 0.5441 -0.0502 -0.0041 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0061 0.0000 0.0000 0.0000 0.0000 0.0063 0.0002 -0.0145 0.0056 ( 34.41%) -0.5866* O 14 s( 42.76%)p 1.33( 56.78%)d 0.01( 0.46%) 0.0000 0.6538 -0.0094 -0.0052 -0.0001 0.5649 -0.0140 0.0008 -0.0011 -0.4984 0.0085 -0.0002 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0593 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0070 0.0008 -0.0322 -0.0021 277. (0.13187) BD*( 2) C 2 - O 14 ( 67.44%) 0.8212* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 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 0.9986 0.0270 0.0201 0.0159 0.0000 0.0000 -0.0293 -0.0050 0.0226 0.0023 0.0000 0.0000 0.0000 0.0000 ( 32.56%) -0.5706* O 14 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9979 -0.0158 0.0037 -0.0026 0.0000 0.0000 0.0464 0.0003 -0.0414 -0.0002 0.0000 0.0000 0.0000 0.0000 278. (0.02267) BD*( 1) C 3 - C 4 ( 48.83%) 0.6987* C 3 s( 34.43%)p 1.90( 65.49%)d 0.00( 0.08%) 0.0000 -0.5867 0.0049 0.0009 -0.0002 0.7733 -0.0145 -0.0056 0.0011 0.2379 0.0123 -0.0023 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0077 -0.0081 -0.0000 -0.0000 -0.0000 -0.0000 -0.0060 -0.0122 0.0217 0.0003 ( 51.17%) -0.7154* C 4 s( 34.96%)p 1.86( 64.93%)d 0.00( 0.11%) -0.0001 -0.5912 0.0059 0.0011 -0.0013 -0.7598 -0.0014 0.0134 -0.0026 -0.2668 0.0254 0.0031 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0059 -0.0072 -0.0000 -0.0000 -0.0000 -0.0000 -0.0163 -0.0082 0.0262 -0.0040 279. (0.02311) BD*( 1) C 3 - C 8 ( 49.15%) 0.7011* C 3 s( 34.91%)p 1.86( 65.00%)d 0.00( 0.09%) 0.0001 -0.5908 0.0082 0.0009 -0.0000 -0.6104 0.0185 0.0046 -0.0001 0.5264 0.0060 -0.0034 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0116 0.0143 -0.0000 -0.0000 -0.0000 -0.0000 0.0004 -0.0017 0.0230 -0.0002 ( 50.85%) -0.7131* C 8 s( 35.60%)p 1.81( 64.30%)d 0.00( 0.10%) -0.0000 -0.5966 0.0051 0.0004 -0.0012 0.5678 0.0097 -0.0113 0.0028 -0.5655 0.0234 0.0087 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0153 0.0110 -0.0000 -0.0000 -0.0000 -0.0000 -0.0048 0.0004 0.0252 -0.0041 280. (0.36941) BD*( 2) C 3 - C 8 ( 47.61%) 0.6900* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -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 -0.0006 -0.0128 -0.0030 -0.0000 -0.0000 -0.0082 -0.0029 0.0032 0.0087 -0.0000 -0.0000 -0.0000 -0.0000 ( 52.39%) -0.7238* 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 -0.9996 -0.0125 -0.0181 -0.0029 -0.0000 -0.0000 0.0160 0.0046 -0.0044 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 281. (0.01498) BD*( 1) C 4 - C 5 ( 49.91%) 0.7064* C 4 s( 36.05%)p 1.77( 63.84%)d 0.00( 0.10%) -0.0000 -0.6001 0.0194 -0.0002 -0.0002 0.1959 -0.0444 0.0016 -0.0005 0.7732 -0.0058 -0.0114 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0023 -0.0058 -0.0000 -0.0000 -0.0000 -0.0000 0.0178 0.0094 0.0241 -0.0033 ( 50.09%) -0.7078* C 5 s( 35.87%)p 1.78( 64.02%)d 0.00( 0.11%) -0.0001 -0.5989 0.0096 0.0004 -0.0005 -0.1469 -0.0354 -0.0076 -0.0015 -0.7852 0.0256 -0.0109 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0126 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0138 0.0101 0.0252 -0.0043 282. (0.28421) BD*( 2) C 4 - C 5 ( 52.09%) 0.7218* C 4 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 0.9996 0.0115 0.0190 0.0022 0.0000 0.0000 0.0092 -0.0020 -0.0165 -0.0062 0.0000 0.0000 0.0000 0.0000 ( 47.91%) -0.6921* 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 0.9995 0.0194 -0.0168 0.0035 0.0000 0.0000 0.0135 0.0016 0.0102 0.0048 0.0000 0.0000 0.0000 0.0000 283. (0.01536) BD*( 1) C 4 - H 13 ( 38.34%) 0.6192* C 4 s( 28.87%)p 2.46( 71.09%)d 0.00( 0.04%) -0.0004 0.5369 0.0198 0.0007 -0.0013 -0.6187 -0.0094 -0.0031 0.0003 0.5727 0.0078 -0.0007 -0.0037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0155 -0.0099 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0008 -0.0096 -0.0030 ( 61.66%) -0.7852* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 0.0007 0.0143 -0.0155 -0.0000 284. (0.01671) BD*( 1) C 5 - C 6 ( 50.04%) 0.7074* C 5 s( 35.53%)p 1.81( 64.36%)d 0.00( 0.11%) 0.0000 0.5959 -0.0138 0.0000 -0.0004 0.5713 0.0126 0.0121 0.0008 -0.5612 0.0431 -0.0044 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0171 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0073 -0.0013 -0.0253 0.0045 ( 49.96%) -0.7069* C 6 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0000 0.5975 -0.0114 -0.0009 0.0003 -0.6086 0.0414 0.0056 0.0007 0.5187 0.0178 -0.0115 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.0102 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0024 -0.0258 0.0047 285. (0.01450) BD*( 1) C 5 - H 12 ( 39.48%) 0.6283* C 5 s( 28.47%)p 2.51( 71.48%)d 0.00( 0.04%) -0.0004 0.5333 0.0194 0.0001 -0.0001 -0.8058 -0.0151 0.0019 0.0018 -0.2552 -0.0056 0.0010 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0097 0.0057 -0.0000 -0.0000 -0.0000 -0.0000 0.0137 0.0082 -0.0068 -0.0042 ( 60.52%) -0.7779* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0009 0.0196 0.0059 -0.0000 286. (0.01629) BD*( 1) C 6 - C 7 ( 50.10%) 0.7078* C 6 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 0.5978 -0.0119 -0.0003 0.0003 0.7700 -0.0303 -0.0097 0.0001 0.2150 0.0327 -0.0081 0.0016 0.0000 0.0000 0.0000 0.0000 0.0140 0.0046 0.0000 0.0000 0.0000 0.0000 0.0117 0.0094 -0.0256 0.0045 ( 49.90%) -0.7064* C 7 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0000 0.5975 -0.0126 -0.0006 -0.0002 -0.7532 0.0063 -0.0127 -0.0008 -0.2687 0.0445 0.0013 0.0016 0.0000 0.0000 0.0000 0.0000 0.0055 0.0074 0.0000 0.0000 0.0000 0.0000 0.0173 0.0074 -0.0254 0.0043 287. (0.32108) BD*( 2) C 6 - C 7 ( 51.19%) 0.7155* 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 0.0172 0.0156 0.0025 0.0000 0.0000 0.0093 0.0059 0.0140 0.0021 0.0000 0.0000 0.0000 0.0000 ( 48.81%) -0.6987* 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 0.9996 0.0175 -0.0151 0.0022 0.0000 0.0000 -0.0144 -0.0060 0.0068 -0.0011 0.0000 0.0000 0.0000 0.0000 288. (0.01386) BD*( 1) C 6 - H 11 ( 39.58%) 0.6291* C 6 s( 28.40%)p 2.52( 71.56%)d 0.00( 0.05%) -0.0004 0.5326 0.0191 0.0010 -0.0007 -0.1821 -0.0035 -0.0005 0.0004 -0.8259 -0.0162 -0.0023 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0067 0.0045 -0.0000 -0.0000 -0.0000 -0.0000 -0.0153 -0.0093 -0.0068 -0.0044 ( 60.42%) -0.7773* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 0.0044 0.0203 -0.0000 289. (0.01588) BD*( 1) C 7 - C 8 ( 50.29%) 0.7091* C 7 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.12%) 0.0001 0.5974 -0.0118 0.0000 0.0003 0.1973 -0.0442 -0.0021 -0.0009 0.7750 -0.0089 0.0125 0.0016 0.0000 0.0000 0.0000 0.0000 0.0024 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0186 -0.0087 -0.0263 0.0048 ( 49.71%) -0.7051* C 8 s( 35.99%)p 1.78( 63.91%)d 0.00( 0.10%) 0.0000 0.5997 -0.0163 0.0002 0.0001 -0.1502 -0.0354 0.0070 -0.0011 -0.7839 0.0254 0.0091 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0109 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0126 -0.0105 -0.0247 0.0043 290. (0.01414) BD*( 1) C 7 - H 10 ( 39.53%) 0.6288* C 7 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) 0.0004 -0.5331 -0.0202 -0.0003 0.0001 -0.6251 -0.0128 0.0012 0.0016 0.5692 0.0108 -0.0016 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0166 0.0100 -0.0000 -0.0000 -0.0000 -0.0000 -0.0022 -0.0008 0.0067 0.0043 ( 60.47%) -0.7776* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 0.0154 -0.0136 -0.0000 291. (0.01432) BD*( 1) C 8 - H 9 ( 39.56%) 0.6290* C 8 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.05%) 0.0004 -0.5315 -0.0173 -0.0001 0.0012 -0.8084 -0.0085 -0.0010 0.0021 -0.2513 -0.0082 0.0023 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0104 -0.0047 -0.0000 -0.0000 -0.0000 -0.0000 -0.0116 -0.0094 0.0095 0.0033 ( 60.44%) -0.7774* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0006 0.0202 0.0053 -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 90.0 198.6 90.0 200.4 1.8 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 259.6 90.0 258.2 1.4 90.0 78.3 1.3 7. BD ( 2) C 2 - O 14 90.0 139.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 2) C 3 - C 8 90.0 317.1 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - C 5 90.0 257.6 90.0 258.6 1.0 90.0 76.1 1.5 12. BD ( 2) C 4 - C 5 90.0 257.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 4 - H 13 90.0 136.4 90.0 137.6 1.2 -- -- -- 14. BD ( 1) C 5 - C 6 90.0 317.5 90.0 318.9 1.3 -- -- -- 16. BD ( 1) C 6 - C 7 90.0 17.6 -- -- -- 90.0 196.2 1.4 17. BD ( 2) C 6 - C 7 90.0 17.6 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 1) C 7 - C 8 90.0 77.6 90.0 79.1 1.5 90.0 256.5 1.1 31. LP ( 1) O 14 -- -- 90.0 136.1 -- -- -- -- 32. LP ( 2) O 14 -- -- 90.0 227.5 -- -- -- -- 277. BD*( 2) C 2 - O 14 90.0 139.0 0.0 0.0 90.0 0.0 0.0 90.0 280. BD*( 2) C 3 - C 8 90.0 317.1 0.0 0.0 90.0 0.0 0.0 90.0 282. BD*( 2) C 4 - C 5 90.0 257.6 0.0 0.0 90.0 0.0 0.0 90.0 287. BD*( 2) C 6 - C 7 90.0 17.6 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 / 78. RY*( 2) C 3 1.68 1.92 0.051 1. BD ( 1) C 1 - C 2 /234. RY*( 1) O 14 1.01 1.53 0.035 1. BD ( 1) C 1 - C 2 /276. BD*( 1) C 2 - O 14 0.67 1.25 0.026 1. BD ( 1) C 1 - C 2 /278. BD*( 1) C 3 - C 4 2.34 1.20 0.047 2. BD ( 1) C 1 - H 15 /275. BD*( 1) C 2 - C 3 3.83 0.94 0.054 2. BD ( 1) C 1 - H 15 /276. BD*( 1) C 2 - O 14 0.92 1.12 0.029 3. BD ( 1) C 1 - H 16 /276. BD*( 1) C 2 - O 14 1.86 1.13 0.041 3. BD ( 1) C 1 - H 16 /277. BD*( 2) C 2 - O 14 4.81 0.53 0.046 4. BD ( 1) C 1 - H 17 /276. BD*( 1) C 2 - O 14 1.86 1.13 0.041 4. BD ( 1) C 1 - H 17 /277. BD*( 2) C 2 - O 14 4.81 0.53 0.046 5. BD ( 1) C 2 - C 3 / 33. RY*( 1) C 1 1.04 1.51 0.036 5. BD ( 1) C 2 - C 3 / 99. RY*( 1) C 4 1.42 1.95 0.047 5. BD ( 1) C 2 - C 3 /187. RY*( 1) C 8 1.13 1.94 0.042 5. BD ( 1) C 2 - C 3 /234. RY*( 1) O 14 1.33 1.54 0.041 5. BD ( 1) C 2 - C 3 /272. BD*( 1) C 1 - H 15 0.73 1.06 0.025 5. BD ( 1) C 2 - C 3 /276. BD*( 1) C 2 - O 14 0.83 1.26 0.029 5. BD ( 1) C 2 - C 3 /278. BD*( 1) C 3 - C 4 1.90 1.21 0.043 5. BD ( 1) C 2 - C 3 /279. BD*( 1) C 3 - C 8 2.17 1.21 0.046 5. BD ( 1) C 2 - C 3 /281. BD*( 1) C 4 - C 5 2.38 1.23 0.048 5. BD ( 1) C 2 - C 3 /289. BD*( 1) C 7 - C 8 2.17 1.22 0.046 6. BD ( 1) C 2 - O 14 / 55. RY*( 1) C 2 1.70 2.09 0.053 6. BD ( 1) C 2 - O 14 / 78. RY*( 2) C 3 0.97 2.35 0.043 6. BD ( 1) C 2 - O 14 /271. BD*( 1) C 1 - C 2 0.74 1.46 0.030 6. BD ( 1) C 2 - O 14 /275. BD*( 1) C 2 - C 3 1.11 1.51 0.037 6. BD ( 1) C 2 - O 14 /279. BD*( 1) C 3 - C 8 1.34 1.64 0.042 7. BD ( 2) C 2 - O 14 /273. BD*( 1) C 1 - H 16 1.63 0.76 0.032 7. BD ( 2) C 2 - O 14 /274. BD*( 1) C 1 - H 17 1.63 0.76 0.032 7. BD ( 2) C 2 - O 14 /280. BD*( 2) C 3 - C 8 4.90 0.40 0.043 8. BD ( 1) C 3 - C 4 / 55. RY*( 1) C 2 1.72 1.71 0.048 8. BD ( 1) C 3 - C 4 /121. RY*( 1) C 5 1.36 1.96 0.046 8. BD ( 1) C 3 - C 4 /122. RY*( 2) C 5 1.44 2.04 0.049 8. BD ( 1) C 3 - C 4 /187. RY*( 1) C 8 0.81 1.98 0.036 8. BD ( 1) C 3 - C 4 /188. RY*( 2) C 8 0.54 2.14 0.031 8. BD ( 1) C 3 - C 4 /190. RY*( 4) C 8 0.51 2.58 0.032 8. BD ( 1) C 3 - C 4 /271. BD*( 1) C 1 - C 2 1.95 1.07 0.041 8. BD ( 1) C 3 - C 4 /275. BD*( 1) C 2 - C 3 1.79 1.12 0.040 8. BD ( 1) C 3 - C 4 /279. BD*( 1) C 3 - C 8 3.82 1.25 0.062 8. BD ( 1) C 3 - C 4 /281. BD*( 1) C 4 - C 5 2.74 1.27 0.053 8. BD ( 1) C 3 - C 4 /283. BD*( 1) C 4 - H 13 1.02 1.14 0.030 8. BD ( 1) C 3 - C 4 /285. BD*( 1) C 5 - H 12 2.39 1.12 0.046 8. BD ( 1) C 3 - C 4 /291. BD*( 1) C 8 - H 9 2.72 1.12 0.049 9. BD ( 1) C 3 - C 8 / 57. RY*( 3) C 2 0.53 2.79 0.035 9. BD ( 1) C 3 - C 8 / 99. RY*( 1) C 4 1.21 2.00 0.044 9. BD ( 1) C 3 - C 8 /165. RY*( 1) C 7 1.55 1.95 0.049 9. BD ( 1) C 3 - C 8 /166. RY*( 2) C 7 1.45 2.01 0.049 9. BD ( 1) C 3 - C 8 /275. BD*( 1) C 2 - C 3 1.58 1.13 0.038 9. BD ( 1) C 3 - C 8 /276. BD*( 1) C 2 - O 14 1.59 1.31 0.041 9. BD ( 1) C 3 - C 8 /278. BD*( 1) C 3 - C 4 3.88 1.26 0.063 9. BD ( 1) C 3 - C 8 /283. BD*( 1) C 4 - H 13 2.24 1.15 0.045 9. BD ( 1) C 3 - C 8 /289. BD*( 1) C 7 - C 8 2.96 1.27 0.055 9. BD ( 1) C 3 - C 8 /290. BD*( 1) C 7 - H 10 2.30 1.13 0.046 9. BD ( 1) C 3 - C 8 /291. BD*( 1) C 8 - H 9 1.10 1.13 0.032 10. BD ( 2) C 3 - C 8 /102. RY*( 4) C 4 1.49 0.82 0.034 10. BD ( 2) C 3 - C 8 /167. RY*( 3) C 7 1.15 0.69 0.028 10. BD ( 2) C 3 - C 8 /277. BD*( 2) C 2 - O 14 18.59 0.27 0.068 10. BD ( 2) C 3 - C 8 /282. BD*( 2) C 4 - C 5 19.67 0.29 0.068 10. BD ( 2) C 3 - C 8 /287. BD*( 2) C 6 - C 7 18.71 0.28 0.065 11. BD ( 1) C 4 - C 5 / 77. RY*( 1) C 3 1.91 2.08 0.056 11. BD ( 1) C 4 - C 5 /143. RY*( 1) C 6 1.23 1.96 0.044 11. BD ( 1) C 4 - C 5 /144. RY*( 2) C 6 1.30 2.04 0.046 11. BD ( 1) C 4 - C 5 /275. BD*( 1) C 2 - C 3 2.98 1.14 0.053 11. BD ( 1) C 4 - C 5 /278. BD*( 1) C 3 - C 4 3.13 1.27 0.056 11. BD ( 1) C 4 - C 5 /283. BD*( 1) C 4 - H 13 1.12 1.15 0.032 11. BD ( 1) C 4 - C 5 /284. BD*( 1) C 5 - C 6 2.75 1.27 0.053 11. BD ( 1) C 4 - C 5 /285. BD*( 1) C 5 - H 12 0.99 1.14 0.030 11. BD ( 1) C 4 - C 5 /288. BD*( 1) C 6 - H 11 2.43 1.14 0.047 12. BD ( 2) C 4 - C 5 /146. RY*( 4) C 6 1.03 0.71 0.027 12. BD ( 2) C 4 - C 5 /280. BD*( 2) C 3 - C 8 19.41 0.28 0.066 12. BD ( 2) C 4 - C 5 /287. BD*( 2) C 6 - C 7 21.86 0.28 0.070 13. BD ( 1) C 4 - H 13 / 77. RY*( 1) C 3 1.17 1.88 0.042 13. BD ( 1) C 4 - H 13 / 79. RY*( 3) C 3 0.75 2.00 0.035 13. BD ( 1) C 4 - H 13 /121. RY*( 1) C 5 1.28 1.77 0.043 13. BD ( 1) C 4 - H 13 /278. BD*( 1) C 3 - C 4 0.78 1.07 0.026 13. BD ( 1) C 4 - H 13 /279. BD*( 1) C 3 - C 8 4.59 1.07 0.063 13. BD ( 1) C 4 - H 13 /281. BD*( 1) C 4 - C 5 0.70 1.09 0.025 13. BD ( 1) C 4 - H 13 /284. BD*( 1) C 5 - C 6 3.83 1.07 0.057 13. BD ( 1) C 4 - H 13 /285. BD*( 1) C 5 - H 12 0.56 0.94 0.021 14. BD ( 1) C 5 - C 6 / 99. RY*( 1) C 4 0.82 2.00 0.036 14. BD ( 1) C 5 - C 6 /100. RY*( 2) C 4 2.04 1.74 0.053 14. BD ( 1) C 5 - C 6 /165. RY*( 1) C 7 1.24 1.95 0.044 14. BD ( 1) C 5 - C 6 /166. RY*( 2) C 7 1.35 2.01 0.047 14. BD ( 1) C 5 - C 6 /281. BD*( 1) C 4 - C 5 2.76 1.28 0.053 14. BD ( 1) C 5 - C 6 /283. BD*( 1) C 4 - H 13 2.53 1.15 0.048 14. BD ( 1) C 5 - C 6 /285. BD*( 1) C 5 - H 12 0.94 1.14 0.029 14. BD ( 1) C 5 - C 6 /286. BD*( 1) C 6 - C 7 2.66 1.27 0.052 14. BD ( 1) C 5 - C 6 /288. BD*( 1) C 6 - H 11 0.92 1.13 0.029 14. BD ( 1) C 5 - C 6 /290. BD*( 1) C 7 - H 10 2.52 1.13 0.048 15. BD ( 1) C 5 - H 12 / 99. RY*( 1) C 4 1.54 1.82 0.047 15. BD ( 1) C 5 - H 12 /103. RY*( 5) C 4 0.71 2.79 0.040 15. BD ( 1) C 5 - H 12 /143. RY*( 1) C 6 1.40 1.77 0.045 15. BD ( 1) C 5 - H 12 /278. BD*( 1) C 3 - C 4 3.88 1.08 0.058 15. BD ( 1) C 5 - H 12 /281. BD*( 1) C 4 - C 5 0.66 1.10 0.024 15. BD ( 1) C 5 - H 12 /284. BD*( 1) C 5 - C 6 0.56 1.08 0.022 15. BD ( 1) C 5 - H 12 /286. BD*( 1) C 6 - C 7 3.77 1.09 0.057 16. BD ( 1) C 6 - C 7 /121. RY*( 1) C 5 1.39 1.97 0.047 16. BD ( 1) C 6 - C 7 /122. RY*( 2) C 5 1.28 2.05 0.046 16. BD ( 1) C 6 - C 7 /187. RY*( 1) C 8 1.24 2.00 0.045 16. BD ( 1) C 6 - C 7 /188. RY*( 2) C 8 1.42 2.15 0.050 16. BD ( 1) C 6 - C 7 /284. BD*( 1) C 5 - C 6 2.64 1.27 0.052 16. BD ( 1) C 6 - C 7 /285. BD*( 1) C 5 - H 12 2.45 1.14 0.047 16. BD ( 1) C 6 - C 7 /288. BD*( 1) C 6 - H 11 0.93 1.14 0.029 16. BD ( 1) C 6 - C 7 /289. BD*( 1) C 7 - C 8 2.81 1.27 0.054 16. BD ( 1) C 6 - C 7 /290. BD*( 1) C 7 - H 10 0.99 1.13 0.030 16. BD ( 1) C 6 - C 7 /291. BD*( 1) C 8 - H 9 2.56 1.14 0.048 17. BD ( 2) C 6 - C 7 /123. RY*( 3) C 5 1.50 0.74 0.033 17. BD ( 2) C 6 - C 7 /189. RY*( 3) C 8 1.03 0.71 0.027 17. BD ( 2) C 6 - C 7 /280. BD*( 2) C 3 - C 8 21.81 0.28 0.070 17. BD ( 2) C 6 - C 7 /282. BD*( 2) C 4 - C 5 17.65 0.29 0.065 18. BD ( 1) C 6 - H 11 /121. RY*( 1) C 5 1.46 1.79 0.046 18. BD ( 1) C 6 - H 11 /165. RY*( 1) C 7 1.53 1.77 0.047 18. BD ( 1) C 6 - H 11 /281. BD*( 1) C 4 - C 5 3.73 1.10 0.057 18. BD ( 1) C 6 - H 11 /284. BD*( 1) C 5 - C 6 0.54 1.09 0.022 18. BD ( 1) C 6 - H 11 /286. BD*( 1) C 6 - C 7 0.56 1.09 0.022 18. BD ( 1) C 6 - H 11 /289. BD*( 1) C 7 - C 8 3.87 1.09 0.058 18. BD ( 1) C 6 - H 11 /290. BD*( 1) C 7 - H 10 0.50 0.95 0.020 19. BD ( 1) C 7 - C 8 / 77. RY*( 1) C 3 0.82 2.08 0.037 19. BD ( 1) C 7 - C 8 / 78. RY*( 2) C 3 1.64 1.99 0.051 19. BD ( 1) C 7 - C 8 /143. RY*( 1) C 6 1.23 1.96 0.044 19. BD ( 1) C 7 - C 8 /144. RY*( 2) C 6 1.26 2.04 0.046 19. BD ( 1) C 7 - C 8 /275. BD*( 1) C 2 - C 3 3.38 1.14 0.056 19. BD ( 1) C 7 - C 8 /279. BD*( 1) C 3 - C 8 3.34 1.27 0.058 19. BD ( 1) C 7 - C 8 /286. BD*( 1) C 6 - C 7 2.79 1.27 0.053 19. BD ( 1) C 7 - C 8 /288. BD*( 1) C 6 - H 11 2.44 1.14 0.047 19. BD ( 1) C 7 - C 8 /290. BD*( 1) C 7 - H 10 0.98 1.13 0.030 19. BD ( 1) C 7 - C 8 /291. BD*( 1) C 8 - H 9 1.05 1.14 0.031 20. BD ( 1) C 7 - H 10 /143. RY*( 1) C 6 1.46 1.78 0.046 20. BD ( 1) C 7 - H 10 /187. RY*( 1) C 8 1.43 1.81 0.046 20. BD ( 1) C 7 - H 10 /191. RY*( 5) C 8 0.56 2.13 0.031 20. BD ( 1) C 7 - H 10 /279. BD*( 1) C 3 - C 8 3.89 1.08 0.058 20. BD ( 1) C 7 - H 10 /284. BD*( 1) C 5 - C 6 3.77 1.09 0.057 20. BD ( 1) C 7 - H 10 /286. BD*( 1) C 6 - C 7 0.61 1.09 0.023 20. BD ( 1) C 7 - H 10 /289. BD*( 1) C 7 - C 8 0.61 1.09 0.023 21. BD ( 1) C 8 - H 9 / 77. RY*( 1) C 3 1.79 1.90 0.052 21. BD ( 1) C 8 - H 9 / 82. RY*( 6) C 3 0.63 3.14 0.040 21. BD ( 1) C 8 - H 9 /165. RY*( 1) C 7 1.31 1.77 0.043 21. BD ( 1) C 8 - H 9 /278. BD*( 1) C 3 - C 4 4.26 1.09 0.061 21. BD ( 1) C 8 - H 9 /279. BD*( 1) C 3 - C 8 0.71 1.09 0.025 21. BD ( 1) C 8 - H 9 /286. BD*( 1) C 6 - C 7 3.75 1.09 0.057 21. BD ( 1) C 8 - H 9 /289. BD*( 1) C 7 - C 8 0.65 1.10 0.024 21. BD ( 1) C 8 - H 9 /290. BD*( 1) C 7 - H 10 0.51 0.95 0.020 22. CR ( 1) C 1 / 56. RY*( 2) C 2 0.82 11.80 0.088 22. CR ( 1) C 1 / 57. RY*( 3) C 2 0.59 12.12 0.076 22. CR ( 1) C 1 /256. RY*( 1) H 15 0.58 11.02 0.071 23. CR ( 1) C 2 / 34. RY*( 2) C 1 0.53 11.03 0.069 23. CR ( 1) C 2 / 77. RY*( 1) C 3 0.94 11.50 0.093 23. CR ( 1) C 2 /279. BD*( 1) C 3 - C 8 0.70 10.70 0.077 24. CR ( 1) C 3 / 56. RY*( 2) C 2 1.10 11.81 0.102 24. CR ( 1) C 3 /100. RY*( 2) C 4 1.51 11.07 0.116 24. CR ( 1) C 3 /188. RY*( 2) C 8 1.04 11.49 0.098 24. CR ( 1) C 3 /281. BD*( 1) C 4 - C 5 0.67 10.62 0.075 24. CR ( 1) C 3 /289. BD*( 1) C 7 - C 8 0.67 10.61 0.075 25. CR ( 1) C 4 / 78. RY*( 2) C 3 1.69 11.31 0.123 25. CR ( 1) C 4 /122. RY*( 2) C 5 1.50 11.38 0.116 25. CR ( 1) C 4 /275. BD*( 1) C 2 - C 3 0.65 10.46 0.075 25. CR ( 1) C 4 /279. BD*( 1) C 3 - C 8 0.88 10.59 0.087 25. CR ( 1) C 4 /284. BD*( 1) C 5 - C 6 0.74 10.59 0.080 26. CR ( 1) C 5 /100. RY*( 2) C 4 1.21 11.07 0.103 26. CR ( 1) C 5 /144. RY*( 2) C 6 1.50 11.37 0.116 26. CR ( 1) C 5 /278. BD*( 1) C 3 - C 4 0.75 10.60 0.080 26. CR ( 1) C 5 /286. BD*( 1) C 6 - C 7 0.69 10.60 0.077 27. CR ( 1) C 6 /122. RY*( 2) C 5 1.51 11.38 0.117 27. CR ( 1) C 6 /166. RY*( 2) C 7 1.39 11.35 0.112 27. CR ( 1) C 6 /281. BD*( 1) C 4 - C 5 0.70 10.62 0.077 27. CR ( 1) C 6 /289. BD*( 1) C 7 - C 8 0.73 10.61 0.079 28. CR ( 1) C 7 /144. RY*( 2) C 6 1.48 11.37 0.116 28. CR ( 1) C 7 /188. RY*( 2) C 8 1.58 11.48 0.120 28. CR ( 1) C 7 /279. BD*( 1) C 3 - C 8 0.78 10.60 0.082 28. CR ( 1) C 7 /284. BD*( 1) C 5 - C 6 0.70 10.60 0.077 29. CR ( 1) C 8 / 77. RY*( 1) C 3 0.97 11.41 0.094 29. CR ( 1) C 8 / 78. RY*( 2) C 3 1.36 11.32 0.111 29. CR ( 1) C 8 /166. RY*( 2) C 7 1.67 11.35 0.123 29. CR ( 1) C 8 /275. BD*( 1) C 2 - C 3 0.76 10.47 0.081 29. CR ( 1) C 8 /278. BD*( 1) C 3 - C 4 0.80 10.60 0.082 29. CR ( 1) C 8 /286. BD*( 1) C 6 - C 7 0.72 10.60 0.078 30. CR ( 1) O 14 / 55. RY*( 1) C 2 6.40 19.86 0.320 30. CR ( 1) O 14 /271. BD*( 1) C 1 - C 2 0.55 19.22 0.093 30. CR ( 1) O 14 /275. BD*( 1) C 2 - C 3 0.55 19.27 0.093 31. LP ( 1) O 14 / 55. RY*( 1) C 2 15.62 1.70 0.146 31. LP ( 1) O 14 / 73. RY*( 19) C 2 0.54 2.52 0.033 31. LP ( 1) O 14 /271. BD*( 1) C 1 - C 2 1.53 1.07 0.036 31. LP ( 1) O 14 /275. BD*( 1) C 2 - C 3 1.81 1.12 0.041 32. LP ( 2) O 14 / 56. RY*( 2) C 2 0.91 2.03 0.039 32. LP ( 2) O 14 / 57. RY*( 3) C 2 1.46 2.35 0.054 32. LP ( 2) O 14 /271. BD*( 1) C 1 - C 2 20.57 0.64 0.104 32. LP ( 2) O 14 /275. BD*( 1) C 2 - C 3 19.74 0.69 0.106 277. BD*( 2) C 2 - O 14 / 65. RY*( 11) C 2 0.64 1.50 0.108 277. BD*( 2) C 2 - O 14 /235. RY*( 2) O 14 0.61 0.75 0.074 277. BD*( 2) C 2 - O 14 /273. BD*( 1) C 1 - H 16 0.57 0.37 0.049 277. BD*( 2) C 2 - O 14 /274. BD*( 1) C 1 - H 17 0.57 0.37 0.049 277. BD*( 2) C 2 - O 14 /282. BD*( 2) C 4 - C 5 0.61 0.01 0.006 280. BD*( 2) C 3 - C 8 / 80. RY*( 4) C 3 1.01 0.66 0.054 280. BD*( 2) C 3 - C 8 /102. RY*( 4) C 4 0.53 0.54 0.035 280. BD*( 2) C 3 - C 8 /189. RY*( 3) C 8 2.83 0.43 0.072 282. BD*( 2) C 4 - C 5 /102. RY*( 4) C 4 1.01 0.53 0.055 282. BD*( 2) C 4 - C 5 /108. RY*( 10) C 4 0.59 0.83 0.053 282. BD*( 2) C 4 - C 5 /123. RY*( 3) C 5 1.41 0.45 0.060 287. BD*( 2) C 6 - C 7 /146. RY*( 4) C 6 2.48 0.43 0.073 287. BD*( 2) C 6 - C 7 /156. RY*( 14) C 6 0.59 0.37 0.033 287. BD*( 2) C 6 - C 7 /167. RY*( 3) C 7 2.43 0.41 0.070 287. BD*( 2) C 6 - C 7 /179. RY*( 15) C 7 0.72 0.39 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H8O) 1. BD ( 1) C 1 - C 2 1.98942 -0.64467 278(v),78(v),234(v),276(g) 2. BD ( 1) C 1 - H 15 1.98885 -0.51339 275(v),276(v) 3. BD ( 1) C 1 - H 16 1.97276 -0.51916 277(v),276(v) 4. BD ( 1) C 1 - H 17 1.97276 -0.51916 277(v),276(v) 5. BD ( 1) C 2 - C 3 1.97766 -0.65678 281(v),289(v),279(g),278(g) 99(v),234(v),187(v),33(v) 276(g),272(v) 6. BD ( 1) C 2 - O 14 1.99497 -1.08069 55(g),279(v),275(g),78(v) 271(g) 7. BD ( 2) C 2 - O 14 1.97259 -0.38010 280(v),273(v),274(v) 8. BD ( 1) C 3 - C 4 1.97276 -0.69848 279(g),281(g),291(v),285(v) 271(v),275(g),55(v),122(v) 121(v),283(g),187(v),188(v) 190(v) 9. BD ( 1) C 3 - C 8 1.97507 -0.70793 278(g),289(g),290(v),283(v) 275(g),276(v),165(v),166(v) 99(v),291(g),57(v) 10. BD ( 2) C 3 - C 8 1.64366 -0.26347 277(v),282(v),287(v),102(v) 167(v) 11. BD ( 1) C 4 - C 5 1.97913 -0.71105 278(g),275(v),284(g),288(v) 77(v),144(v),143(v),283(g) 285(g) 12. BD ( 2) C 4 - C 5 1.65016 -0.26052 287(v),280(v),146(v) 13. BD ( 1) C 4 - H 13 1.97744 -0.51640 279(v),284(v),121(v),77(v) 278(g),79(v),281(g),285(v) 14. BD ( 1) C 5 - C 6 1.97941 -0.70899 281(g),286(g),283(v),290(v) 100(v),166(v),165(v),285(g) 288(g),99(v) 15. BD ( 1) C 5 - H 12 1.97952 -0.52468 278(v),286(v),99(v),143(v) 103(v),281(g),284(g) 16. BD ( 1) C 6 - C 7 1.97927 -0.71186 289(g),284(g),291(v),285(v) 188(v),121(v),122(v),187(v) 290(g),288(g) 17. BD ( 2) C 6 - C 7 1.65083 -0.26398 280(v),282(v),123(v),189(v) 18. BD ( 1) C 6 - H 11 1.97978 -0.52876 289(v),281(v),165(v),121(v) 286(g),284(g) 19. BD ( 1) C 7 - C 8 1.97870 -0.71266 275(v),279(g),286(g),288(v) 78(v),144(v),143(v),291(g) 290(g),77(v) 20. BD ( 1) C 7 - H 10 1.97944 -0.52757 279(v),284(v),143(v),187(v) 286(g),289(g),191(v) 21. BD ( 1) C 8 - H 9 1.97808 -0.53221 278(v),286(v),77(v),165(v) 279(g),289(g),82(v),290(v) 22. CR ( 1) C 1 1.99928 -10.03750 56(v),57(v),256(v) 23. CR ( 1) C 2 1.99928 -10.14016 77(v),279(v),34(v),278(v) 24. CR ( 1) C 3 1.99892 -10.04730 100(v),56(v),188(v),289(v) 281(v) 25. CR ( 1) C 4 1.99907 -10.03667 78(v),122(v),279(v),284(v) 275(v) 26. CR ( 1) C 5 1.99915 -10.04072 144(v),100(v),278(v),286(v) 27. CR ( 1) C 6 1.99915 -10.04550 122(v),166(v),289(v),281(v) 28. CR ( 1) C 7 1.99916 -10.04255 188(v),144(v),279(v),284(v) 29. CR ( 1) C 8 1.99908 -10.04444 166(v),78(v),77(v),278(v) 275(v),286(v) 30. CR ( 1) O 14 1.99976 -18.84770 55(v),271(v),275(v) 31. LP ( 1) O 14 1.97896 -0.69044 55(v),275(v),271(v),73(v) 32. LP ( 2) O 14 1.89328 -0.26874 271(v),275(v),57(v),56(v) 33. RY*( 1) C 1 0.00232 0.85345 34. RY*( 2) C 1 0.00109 0.89102 35. RY*( 3) C 1 0.00055 0.97656 36. RY*( 4) C 1 0.00031 0.96567 37. RY*( 5) C 1 0.00021 1.00295 38. RY*( 6) C 1 0.00017 1.42502 39. RY*( 7) C 1 0.00015 2.08983 40. RY*( 8) C 1 0.00006 2.03849 41. RY*( 9) C 1 0.00003 0.91867 42. RY*( 10) C 1 0.00003 0.74455 43. RY*( 11) C 1 0.00000 0.59135 44. RY*( 12) C 1 0.00000 3.04623 45. RY*( 13) C 1 0.00001 1.33149 46. RY*( 14) C 1 0.00000 3.44019 47. RY*( 15) C 1 0.00000 22.81811 48. RY*( 16) C 1 0.00000 2.48197 49. RY*( 17) C 1 0.00000 1.07896 50. RY*( 18) C 1 0.00000 3.38981 51. RY*( 19) C 1 0.00000 2.80655 52. RY*( 20) C 1 0.00000 3.52776 53. RY*( 21) C 1 0.00001 0.58310 54. RY*( 22) C 1 0.00000 3.23914 55. RY*( 1) C 2 0.01600 1.01090 56. RY*( 2) C 2 0.00400 1.75953 57. RY*( 3) C 2 0.00195 2.08586 58. RY*( 4) C 2 0.00141 1.69078 59. RY*( 5) C 2 0.00072 1.68664 60. RY*( 6) C 2 0.00062 1.75130 61. RY*( 7) C 2 0.00034 2.44642 62. RY*( 8) C 2 0.00028 1.36250 63. RY*( 9) C 2 0.00012 4.57472 64. RY*( 10) C 2 0.00006 1.41083 65. RY*( 11) C 2 0.00004 1.50969 66. RY*( 12) C 2 0.00005 5.49632 67. RY*( 13) C 2 0.00001 3.39465 68. RY*( 14) C 2 0.00001 3.00023 69. RY*( 15) C 2 0.00000 12.94697 70. RY*( 16) C 2 0.00000 2.98184 71. RY*( 17) C 2 0.00000 5.75470 72. RY*( 18) C 2 0.00000 3.01165 73. RY*( 19) C 2 0.00001 1.82770 74. RY*( 20) C 2 0.00000 3.03959 75. RY*( 21) C 2 0.00000 2.68205 76. RY*( 22) C 2 0.00000 0.43003 77. RY*( 1) C 3 0.00694 1.36436 78. RY*( 2) C 3 0.00521 1.27387 79. RY*( 3) C 3 0.00116 1.48616 80. RY*( 4) C 3 0.00092 0.68154 81. RY*( 5) C 3 0.00080 2.08047 82. RY*( 6) C 3 0.00060 2.60753 83. RY*( 7) C 3 0.00047 2.53729 84. RY*( 8) C 3 0.00025 1.87807 85. RY*( 9) C 3 0.00025 1.91380 86. RY*( 10) C 3 0.00011 3.46510 87. RY*( 11) C 3 0.00009 1.85187 88. RY*( 12) C 3 0.00007 3.23361 89. RY*( 13) C 3 0.00008 2.11395 90. RY*( 14) C 3 0.00005 1.65768 91. RY*( 15) C 3 0.00004 2.71486 92. RY*( 16) C 3 0.00004 2.60047 93. RY*( 17) C 3 0.00002 2.26668 94. RY*( 18) C 3 0.00000 2.59404 95. RY*( 19) C 3 0.00000 2.72850 96. RY*( 20) C 3 0.00000 18.74961 97. RY*( 21) C 3 0.00000 0.54695 98. RY*( 22) C 3 0.00000 3.44256 99. RY*( 1) C 4 0.00707 1.29409 100. RY*( 2) C 4 0.00298 1.02624 101. RY*( 3) C 4 0.00101 1.55635 102. RY*( 4) C 4 0.00089 0.55919 103. RY*( 5) C 4 0.00062 2.26213 104. RY*( 6) C 4 0.00036 2.79052 105. RY*( 7) C 4 0.00030 1.67053 106. RY*( 8) C 4 0.00020 1.56696 107. RY*( 9) C 4 0.00014 2.05174 108. RY*( 10) C 4 0.00010 0.85726 109. RY*( 11) C 4 0.00006 3.21081 110. RY*( 12) C 4 0.00005 2.48984 111. RY*( 13) C 4 0.00003 2.60209 112. RY*( 14) C 4 0.00001 3.33023 113. RY*( 15) C 4 0.00001 0.84219 114. RY*( 16) C 4 0.00001 2.71627 115. RY*( 17) C 4 0.00001 1.58558 116. RY*( 18) C 4 0.00000 2.08455 117. RY*( 19) C 4 0.00000 19.47197 118. RY*( 20) C 4 0.00000 2.81212 119. RY*( 21) C 4 0.00000 2.45197 120. RY*( 22) C 4 0.00000 3.47715 121. RY*( 1) C 5 0.00634 1.25693 122. RY*( 2) C 5 0.00216 1.33928 123. RY*( 3) C 5 0.00079 0.47676 124. RY*( 4) C 5 0.00074 1.73574 125. RY*( 5) C 5 0.00057 1.79104 126. RY*( 6) C 5 0.00033 2.78233 127. RY*( 7) C 5 0.00018 2.52017 128. RY*( 8) C 5 0.00011 1.81231 129. RY*( 9) C 5 0.00006 1.72615 130. RY*( 10) C 5 0.00004 3.03320 131. RY*( 11) C 5 0.00001 2.80431 132. RY*( 12) C 5 0.00002 1.48447 133. RY*( 13) C 5 0.00000 19.32223 134. RY*( 14) C 5 0.00000 0.55090 135. RY*( 15) C 5 0.00001 2.48656 136. RY*( 16) C 5 0.00000 2.82778 137. RY*( 17) C 5 0.00001 3.08906 138. RY*( 18) C 5 0.00000 2.66701 139. RY*( 19) C 5 0.00001 2.42153 140. RY*( 20) C 5 0.00000 1.51530 141. RY*( 21) C 5 0.00001 0.79148 142. RY*( 22) C 5 0.00000 3.39683 143. RY*( 1) C 6 0.00651 1.25001 144. RY*( 2) C 6 0.00217 1.32660 145. RY*( 3) C 6 0.00097 1.65683 146. RY*( 4) C 6 0.00082 0.45255 147. RY*( 5) C 6 0.00068 1.37671 148. RY*( 6) C 6 0.00037 2.98020 149. RY*( 7) C 6 0.00016 2.45195 150. RY*( 8) C 6 0.00012 1.37406 151. RY*( 9) C 6 0.00005 2.76251 152. RY*( 10) C 6 0.00004 2.24618 153. RY*( 11) C 6 0.00001 3.12670 154. RY*( 12) C 6 0.00001 2.18948 155. RY*( 13) C 6 0.00000 17.13428 156. RY*( 14) C 6 0.00000 0.39012 157. RY*( 15) C 6 0.00000 2.77479 158. RY*( 16) C 6 0.00000 1.44262 159. RY*( 17) C 6 0.00000 1.29594 160. RY*( 18) C 6 0.00000 2.92274 161. RY*( 19) C 6 0.00001 3.65037 162. RY*( 20) C 6 0.00001 3.12105 163. RY*( 21) C 6 0.00001 2.45122 164. RY*( 22) C 6 0.00000 3.37486 165. RY*( 1) C 7 0.00663 1.23977 166. RY*( 2) C 7 0.00219 1.30466 167. RY*( 3) C 7 0.00093 0.42705 168. RY*( 4) C 7 0.00075 1.83043 169. RY*( 5) C 7 0.00058 1.70063 170. RY*( 6) C 7 0.00034 3.05382 171. RY*( 7) C 7 0.00017 2.35459 172. RY*( 8) C 7 0.00011 1.82622 173. RY*( 9) C 7 0.00007 1.41292 174. RY*( 10) C 7 0.00004 2.89852 175. RY*( 11) C 7 0.00001 2.91415 176. RY*( 12) C 7 0.00001 2.72758 177. RY*( 13) C 7 0.00001 2.16379 178. RY*( 14) C 7 0.00002 1.86330 179. RY*( 15) C 7 0.00000 0.41254 180. RY*( 16) C 7 0.00000 1.40938 181. RY*( 17) C 7 0.00001 1.84263 182. RY*( 18) C 7 0.00001 2.35391 183. RY*( 19) C 7 0.00001 2.54119 184. RY*( 20) C 7 0.00000 2.77888 185. RY*( 21) C 7 0.00000 19.32309 186. RY*( 22) C 7 0.00000 3.36211 187. RY*( 1) C 8 0.00601 1.28420 188. RY*( 2) C 8 0.00184 1.44189 189. RY*( 3) C 8 0.00105 0.44854 190. RY*( 4) C 8 0.00090 1.88142 191. RY*( 5) C 8 0.00058 1.59763 192. RY*( 6) C 8 0.00043 2.73244 193. RY*( 7) C 8 0.00024 1.57869 194. RY*( 8) C 8 0.00015 2.24851 195. RY*( 9) C 8 0.00015 1.65231 196. RY*( 10) C 8 0.00009 0.94517 197. RY*( 11) C 8 0.00007 1.59736 198. RY*( 12) C 8 0.00005 3.92955 199. RY*( 13) C 8 0.00004 1.89175 200. RY*( 14) C 8 0.00002 2.19513 201. RY*( 15) C 8 0.00002 3.53107 202. RY*( 16) C 8 0.00003 0.66530 203. RY*( 17) C 8 0.00000 19.48407 204. RY*( 18) C 8 0.00000 1.53892 205. RY*( 19) C 8 0.00001 2.49269 206. RY*( 20) C 8 0.00000 2.79632 207. RY*( 21) C 8 0.00000 3.26107 208. RY*( 22) C 8 0.00000 3.49735 209. RY*( 1) H 9 0.00057 1.23530 210. RY*( 2) H 9 0.00021 1.91333 211. RY*( 3) H 9 0.00017 2.01776 212. RY*( 4) H 9 0.00006 2.63586 213. RY*( 5) H 9 0.00004 2.61688 214. RY*( 1) H 10 0.00055 1.15189 215. RY*( 2) H 10 0.00020 1.90697 216. RY*( 3) H 10 0.00015 2.14248 217. RY*( 4) H 10 0.00005 2.59484 218. RY*( 5) H 10 0.00004 2.60873 219. RY*( 1) H 11 0.00045 1.15143 220. RY*( 2) H 11 0.00020 1.90445 221. RY*( 3) H 11 0.00016 2.14233 222. RY*( 4) H 11 0.00005 2.54177 223. RY*( 5) H 11 0.00004 2.61458 224. RY*( 1) H 12 0.00053 1.15058 225. RY*( 2) H 12 0.00020 1.90985 226. RY*( 3) H 12 0.00016 2.14344 227. RY*( 4) H 12 0.00005 2.55278 228. RY*( 5) H 12 0.00004 2.64868 229. RY*( 1) H 13 0.00103 1.34616 230. RY*( 2) H 13 0.00019 2.07797 231. RY*( 3) H 13 0.00018 1.93248 232. RY*( 4) H 13 0.00006 2.59838 233. RY*( 5) H 13 0.00004 2.51478 234. RY*( 1) O 14 0.00468 0.88541 235. RY*( 2) O 14 0.00078 0.76017 236. RY*( 3) O 14 0.00058 1.34342 237. RY*( 4) O 14 0.00022 1.25931 238. RY*( 5) O 14 0.00013 2.17101 239. RY*( 6) O 14 0.00009 1.49205 240. RY*( 7) O 14 0.00009 2.16493 241. RY*( 8) O 14 0.00004 1.56261 242. RY*( 9) O 14 0.00004 2.31940 243. RY*( 10) O 14 0.00002 1.99885 244. RY*( 11) O 14 0.00000 1.17979 245. RY*( 12) O 14 0.00000 4.97464 246. RY*( 13) O 14 0.00000 1.56456 247. RY*( 14) O 14 0.00000 6.69600 248. RY*( 15) O 14 0.00000 1.62026 249. RY*( 16) O 14 0.00000 6.49215 250. RY*( 17) O 14 0.00000 49.50281 251. RY*( 18) O 14 0.00000 6.70615 252. RY*( 19) O 14 0.00000 4.56847 253. RY*( 20) O 14 0.00000 6.39909 254. RY*( 21) O 14 0.00000 4.44832 255. RY*( 22) O 14 0.00000 6.66205 256. RY*( 1) H 15 0.00142 0.98013 257. RY*( 2) H 15 0.00012 2.11144 258. RY*( 3) H 15 0.00011 1.89429 259. RY*( 4) H 15 0.00009 2.22036 260. RY*( 5) H 15 0.00003 2.32772 261. RY*( 1) H 16 0.00088 0.75000 262. RY*( 2) H 16 0.00012 1.97322 263. RY*( 3) H 16 0.00013 2.03570 264. RY*( 4) H 16 0.00007 2.19987 265. RY*( 5) H 16 0.00003 2.58986 266. RY*( 1) H 17 0.00088 0.75000 267. RY*( 2) H 17 0.00012 1.97322 268. RY*( 3) H 17 0.00013 2.03570 269. RY*( 4) H 17 0.00007 2.19987 270. RY*( 5) H 17 0.00003 2.58986 271. BD*( 1) C 1 - C 2 0.05365 0.37548 272. BD*( 1) C 1 - H 15 0.00408 0.40111 273. BD*( 1) C 1 - H 16 0.00586 0.37774 274. BD*( 1) C 1 - H 17 0.00586 0.37774 275. BD*( 1) C 2 - C 3 0.06874 0.42572 276. BD*( 1) C 2 - O 14 0.01126 0.60592 277. BD*( 2) C 2 - O 14 0.13187 0.01151 280(v),65(g),235(g),273(v) 274(v) 278. BD*( 1) C 3 - C 4 0.02267 0.55504 279. BD*( 1) C 3 - C 8 0.02311 0.55621 280. BD*( 2) C 3 - C 8 0.36941 0.01886 287(v),282(v),277(v),189(g) 80(g),102(v) 281. BD*( 1) C 4 - C 5 0.01498 0.57213 282. BD*( 2) C 4 - C 5 0.28421 0.02483 280(v),287(v),123(g),102(g) 108(g) 283. BD*( 1) C 4 - H 13 0.01536 0.43933 284. BD*( 1) C 5 - C 6 0.01671 0.55773 285. BD*( 1) C 5 - H 12 0.01450 0.42601 286. BD*( 1) C 6 - C 7 0.01629 0.56033 287. BD*( 2) C 6 - C 7 0.32108 0.01768 280(v),282(v),146(g),167(g) 179(g),156(g) 288. BD*( 1) C 6 - H 11 0.01386 0.42413 289. BD*( 1) C 7 - C 8 0.01588 0.56302 290. BD*( 1) C 7 - H 10 0.01414 0.42222 291. BD*( 1) C 8 - H 9 0.01432 0.42338 ------------------------------- Total Lewis 62.43733 ( 97.5583%) Valence non-Lewis 1.43784 ( 2.2466%) Rydberg non-Lewis 0.12483 ( 0.1950%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C8H8O1\BESSELMAN\03-Aug-2 024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C8H8O acetophenone\\0,1\C\C,1,1.51601582\C,2,1.499265111,1,11 9.0047224\C,3,1.399319828,2,118.4705675,1,180.,0\C,4,1.386513885,3,120 .5098097,2,180.,0\C,5,1.393660754,4,120.0473752,3,0.,0\C,6,1.390736448 ,5,119.9559398,4,0.,0\C,3,1.39829254,4,119.0174494,5,0.,0\H,8,1.082387 575,3,120.3518883,4,180.,0\H,7,1.083385379,8,119.8989358,3,180.,0\H,6, 1.083684583,5,120.0561896,4,180.,0\H,5,1.083491992,6,120.0101638,7,180 .,0\H,4,1.082409125,5,121.1744059,6,180.,0\O,2,1.215728996,1,120.38020 1,3,180.,0\H,1,1.087782535,2,108.683937,3,180.,0\H,1,1.093090846,2,110 .9578234,3,-59.65767132,0\H,1,1.093090846,2,110.9578234,3,59.65767132, 0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-385.0117513\RMSD=8.574e-09\ Dipole=1.2024611,0.,-0.3779528\Quadrupole=-3.7278461,-2.0928362,5.8206 824,0.,1.6696064,0.\PG=CS [SG(C8H6O1),X(H2)]\\@ The archive entry for this job was punched. YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 3 minutes 18.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 19.3 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:25:36 2024.