Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273138/Gau-286637.inp" -scrdir="/scratch/webmo-1704971/273138/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 286638. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------- C9H10 cis beta-methylstyrene C1 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 H 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.49954 B2 1.33811 B3 1.47336 B4 1.40264 B5 1.38832 B6 1.39188 B7 1.39098 B8 1.40174 B9 1.08193 B10 1.08389 B11 1.08345 B12 1.08379 B13 1.08461 B14 1.08718 B15 1.08693 B16 1.08978 B17 1.09605 B18 1.09346 A1 128.63026 A2 129.1124 A3 118.83572 A4 121.28053 A5 120.12886 A6 119.39574 A7 117.80277 A8 119.69317 A9 119.59073 A10 120.30485 A11 120.08866 A12 119.64699 A13 114.24977 A14 115.0082 A15 112.56488 A16 111.42429 A17 110.03163 D1 -2.24381 D2 145.83374 D3 179.86577 D4 -0.87337 D5 -0.43485 D6 1.81038 D7 176.51824 D8 179.58301 D9 -179.64919 D10 179.26625 D11 179.68556 D12 -31.99422 D13 177.97342 D14 -16.9031 D15 104.4444 D16 -137.70718 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 1.499543 3 6 0 1.045320 0.000000 2.334915 4 6 0 2.484545 -0.044758 2.022801 5 6 0 3.378377 0.649317 2.851487 6 6 0 4.744799 0.639365 2.606101 7 6 0 5.256457 -0.082728 1.531806 8 6 0 4.387833 -0.799143 0.715065 9 6 0 3.019136 -0.783071 0.957921 10 1 0 2.363206 -1.375387 0.333825 11 1 0 4.778121 -1.383091 -0.110466 12 1 0 6.322884 -0.097082 1.341038 13 1 0 5.412614 1.191885 3.256758 14 1 0 2.988632 1.210490 3.693843 15 1 0 0.820655 0.075569 3.395940 16 1 0 -0.984411 0.034834 1.959040 17 1 0 0.962873 0.292600 -0.418179 18 1 0 -0.254508 -0.988063 -0.400356 19 1 0 -0.759919 0.691299 -0.374554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499543 0.000000 3 C 2.558226 1.338111 0.000000 4 C 3.204168 2.539442 1.473359 0.000000 5 C 4.468335 3.696322 2.476210 1.402639 0.000000 6 C 5.451024 4.913896 3.764103 2.432491 1.388316 7 C 5.475730 5.257207 4.287832 2.815319 2.409280 8 C 4.516971 4.528478 3.799334 2.429358 2.771522 9 C 3.262820 3.165713 2.530862 1.401737 2.401330 10 H 2.754609 2.972428 2.762766 2.153587 3.386535 11 H 4.975499 5.228338 4.671899 3.406238 3.855273 12 H 6.464261 6.325616 5.371211 3.898768 3.392446 13 H 6.428331 5.814188 4.619918 3.409622 2.144002 14 H 4.903232 3.900277 2.662412 2.149914 1.084610 15 H 3.494509 2.067730 1.087180 2.160675 2.677230 16 H 2.192742 1.086930 2.064534 3.470454 4.495328 17 H 1.089776 2.165732 2.769827 2.896150 4.080763 18 H 1.096051 2.156539 3.185519 3.776761 5.143282 19 H 1.093463 2.137197 3.328363 4.100687 5.247342 6 7 8 9 10 6 C 0.000000 7 C 1.391877 0.000000 8 C 2.402654 1.390980 0.000000 9 C 2.778082 2.413594 1.390169 0.000000 10 H 3.859333 3.387777 2.139280 1.081932 0.000000 11 H 3.386912 2.148676 1.083892 2.143713 2.455457 12 H 2.152462 1.083451 2.151547 3.395897 4.281074 13 H 1.083793 2.150460 3.387413 3.861844 4.943006 14 H 2.143242 3.389667 3.856100 3.385334 4.285749 15 H 4.042353 4.814187 4.547194 3.393305 3.723075 16 H 5.797240 6.256580 5.577096 4.207089 3.979521 17 H 4.854841 4.730559 3.769151 2.697951 2.304045 18 H 6.056433 5.909621 4.778199 3.550166 2.746173 19 H 6.260105 6.358468 5.468824 4.269720 3.811417 11 12 13 14 15 11 H 0.000000 12 H 2.479309 0.000000 13 H 4.286173 2.481937 0.000000 14 H 4.939808 4.285169 2.463143 0.000000 15 H 5.484899 5.875965 4.727750 2.465141 0.000000 16 H 6.284914 7.334568 6.629084 4.491857 2.307510 17 H 4.178367 5.654770 5.840725 4.674928 3.822935 18 H 5.056426 6.862098 7.088224 5.666927 4.086460 19 H 5.919690 7.330137 7.178939 5.556352 4.134484 16 17 18 19 16 H 0.000000 17 H 3.083752 0.000000 18 H 2.673168 1.767040 0.000000 19 H 2.434544 1.768863 1.753957 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872641 0.876001 0.517337 2 6 0 -2.576853 -0.456413 -0.103800 3 6 0 -1.387509 -1.002747 -0.382224 4 6 0 -0.039328 -0.436911 -0.200500 5 6 0 1.014222 -1.296342 0.144184 6 6 0 2.304910 -0.818018 0.325160 7 6 0 2.579933 0.534824 0.147669 8 6 0 1.552996 1.397722 -0.220614 9 6 0 0.259702 0.918657 -0.395133 10 1 0 -0.518260 1.598281 -0.716791 11 1 0 1.760915 2.448928 -0.383578 12 1 0 3.587267 0.910231 0.282624 13 1 0 3.098957 -1.502350 0.600455 14 1 0 0.809695 -2.352859 0.279537 15 1 0 -1.396899 -2.019273 -0.767641 16 1 0 -3.450379 -1.063801 -0.326170 17 1 0 -2.005469 1.305526 1.018469 18 1 0 -3.221003 1.597783 -0.230328 19 1 0 -3.677405 0.776890 1.250954 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7993065 1.0739930 0.8791570 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.3837765039 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 303 RedAO= T EigKep= 2.09D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -349.065504969 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18535 -10.17641 -10.17550 -10.17535 -10.17443 Alpha occ. eigenvalues -- -10.17428 -10.17411 -10.17202 -10.16768 -0.86465 Alpha occ. eigenvalues -- -0.80373 -0.75363 -0.74882 -0.69121 -0.61398 Alpha occ. eigenvalues -- -0.60902 -0.55330 -0.50552 -0.48320 -0.46204 Alpha occ. eigenvalues -- -0.44533 -0.42644 -0.42549 -0.41621 -0.38193 Alpha occ. eigenvalues -- -0.37775 -0.36897 -0.34595 -0.33667 -0.29032 Alpha occ. eigenvalues -- -0.25897 -0.23082 Alpha virt. eigenvalues -- -0.03621 -0.01618 0.00065 0.01349 0.01822 Alpha virt. eigenvalues -- 0.02695 0.03480 0.03723 0.04697 0.05490 Alpha virt. eigenvalues -- 0.05751 0.06316 0.06942 0.07084 0.08735 Alpha virt. eigenvalues -- 0.09261 0.09680 0.10401 0.11363 0.12773 Alpha virt. eigenvalues -- 0.12939 0.13551 0.13695 0.14096 0.14421 Alpha virt. eigenvalues -- 0.15524 0.16633 0.17273 0.17379 0.17664 Alpha virt. eigenvalues -- 0.18113 0.18795 0.19073 0.20210 0.20272 Alpha virt. eigenvalues -- 0.20672 0.21665 0.22144 0.22528 0.23012 Alpha virt. eigenvalues -- 0.23202 0.23339 0.23989 0.24905 0.25533 Alpha virt. eigenvalues -- 0.26109 0.26476 0.26880 0.27855 0.28382 Alpha virt. eigenvalues -- 0.29801 0.31771 0.32594 0.32752 0.33199 Alpha virt. eigenvalues -- 0.36936 0.39630 0.40953 0.42772 0.43535 Alpha virt. eigenvalues -- 0.47176 0.49349 0.50087 0.51168 0.51608 Alpha virt. eigenvalues -- 0.52503 0.52564 0.52954 0.53791 0.54466 Alpha virt. eigenvalues -- 0.55234 0.56331 0.57014 0.59371 0.59709 Alpha virt. eigenvalues -- 0.59849 0.60075 0.62187 0.63164 0.63929 Alpha virt. eigenvalues -- 0.64386 0.64833 0.65313 0.65995 0.67450 Alpha virt. eigenvalues -- 0.67764 0.68690 0.69368 0.70481 0.70892 Alpha virt. eigenvalues -- 0.71876 0.73564 0.74224 0.76512 0.77829 Alpha virt. eigenvalues -- 0.78173 0.78541 0.79802 0.80370 0.81087 Alpha virt. eigenvalues -- 0.82245 0.82628 0.83035 0.84553 0.85881 Alpha virt. eigenvalues -- 0.86913 0.88272 0.89438 0.92075 0.93566 Alpha virt. eigenvalues -- 0.95718 1.00205 1.01859 1.04383 1.06294 Alpha virt. eigenvalues -- 1.08155 1.09578 1.12143 1.15148 1.15403 Alpha virt. eigenvalues -- 1.16629 1.20689 1.22224 1.24322 1.25581 Alpha virt. eigenvalues -- 1.26137 1.27906 1.30405 1.31096 1.32563 Alpha virt. eigenvalues -- 1.33368 1.35078 1.35369 1.36760 1.39099 Alpha virt. eigenvalues -- 1.43412 1.46290 1.46410 1.48290 1.50555 Alpha virt. eigenvalues -- 1.51305 1.52232 1.55388 1.57474 1.59372 Alpha virt. eigenvalues -- 1.63168 1.65453 1.67292 1.69051 1.72225 Alpha virt. eigenvalues -- 1.75287 1.78360 1.79428 1.81460 1.84479 Alpha virt. eigenvalues -- 1.91660 1.92920 1.95693 2.00739 2.05217 Alpha virt. eigenvalues -- 2.11162 2.16648 2.18674 2.20788 2.22786 Alpha virt. eigenvalues -- 2.26153 2.29177 2.32829 2.34272 2.34491 Alpha virt. eigenvalues -- 2.36255 2.41934 2.51495 2.55215 2.56916 Alpha virt. eigenvalues -- 2.59745 2.64836 2.65821 2.66885 2.68044 Alpha virt. eigenvalues -- 2.70772 2.74211 2.75469 2.75986 2.77399 Alpha virt. eigenvalues -- 2.77944 2.81446 2.84285 2.84542 2.86238 Alpha virt. eigenvalues -- 2.86456 2.89548 2.92459 2.94289 2.97834 Alpha virt. eigenvalues -- 3.00017 3.06496 3.09276 3.09644 3.11525 Alpha virt. eigenvalues -- 3.12554 3.14338 3.16895 3.19731 3.22399 Alpha virt. eigenvalues -- 3.24117 3.24481 3.27305 3.28278 3.29915 Alpha virt. eigenvalues -- 3.30429 3.32487 3.33175 3.34034 3.38136 Alpha virt. eigenvalues -- 3.40343 3.41947 3.44090 3.46696 3.47624 Alpha virt. eigenvalues -- 3.48479 3.50034 3.52678 3.53269 3.55954 Alpha virt. eigenvalues -- 3.58175 3.59257 3.60555 3.61199 3.62350 Alpha virt. eigenvalues -- 3.64546 3.65807 3.66819 3.70737 3.71413 Alpha virt. eigenvalues -- 3.73189 3.74740 3.75715 3.78116 3.79771 Alpha virt. eigenvalues -- 3.83508 3.84266 3.87273 3.88129 3.92045 Alpha virt. eigenvalues -- 3.94383 3.95228 3.97531 3.99801 4.10529 Alpha virt. eigenvalues -- 4.13281 4.20059 4.22274 4.28330 4.45303 Alpha virt. eigenvalues -- 4.54096 4.56805 4.65804 4.79391 4.82458 Alpha virt. eigenvalues -- 5.04039 5.29673 23.66051 23.81706 23.99864 Alpha virt. eigenvalues -- 24.01871 24.03028 24.08005 24.11286 24.13749 Alpha virt. eigenvalues -- 24.26140 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18535 -10.17641 -10.17550 -10.17535 -10.17443 1 1 C 1S -0.00020 0.00893 -0.00003 0.00002 -0.00002 2 2S -0.00009 0.00728 -0.00002 0.00002 -0.00001 3 2PX -0.00001 0.00006 0.00002 -0.00002 0.00003 4 2PY -0.00012 -0.00044 0.00002 0.00000 0.00003 5 2PZ -0.00006 -0.00016 -0.00002 0.00002 -0.00001 6 3S -0.00076 0.00105 -0.00012 -0.00001 -0.00004 7 3PX -0.00009 -0.00006 -0.00006 0.00013 -0.00015 8 3PY 0.00114 0.00096 -0.00013 -0.00001 -0.00020 9 3PZ 0.00058 0.00016 0.00005 -0.00006 0.00005 10 4S -0.00138 0.00334 0.00326 0.00050 0.00209 11 4PX 0.00060 0.00081 0.00062 -0.00032 0.00057 12 4PY 0.00049 0.00115 -0.00133 -0.00078 -0.00070 13 4PZ 0.00052 -0.00069 -0.00047 -0.00035 -0.00006 14 5S -0.02106 -0.01204 0.00296 -0.00205 -0.00734 15 5PX -0.00110 -0.00073 0.00040 -0.00008 -0.00048 16 5PY 0.00425 0.00277 -0.00004 0.00020 0.00183 17 5PZ 0.00227 0.00053 -0.00029 0.00049 0.00049 18 6D 0 0.00002 -0.00004 0.00001 0.00000 0.00001 19 6D+1 0.00002 0.00000 0.00000 0.00000 0.00001 20 6D-1 -0.00007 0.00002 -0.00002 -0.00000 -0.00001 21 6D+2 0.00006 -0.00003 0.00001 0.00001 0.00000 22 6D-2 0.00003 0.00002 0.00001 -0.00001 0.00001 23 7D 0 0.00000 0.00072 -0.00010 -0.00002 -0.00009 24 7D+1 -0.00002 0.00035 -0.00008 -0.00006 -0.00016 25 7D-1 -0.00020 -0.00120 0.00011 0.00017 0.00003 26 7D+2 0.00046 0.00111 -0.00006 -0.00005 -0.00005 27 7D-2 -0.00003 -0.00012 -0.00007 0.00002 -0.00001 28 2 C 1S 0.00009 0.56020 0.00222 -0.00029 0.00174 29 2S 0.00011 0.46099 0.00186 -0.00025 0.00149 30 2PX 0.00019 -0.00037 0.00005 -0.00000 0.00006 31 2PY 0.00007 0.00038 -0.00001 0.00004 -0.00001 32 2PZ 0.00002 0.00018 -0.00003 0.00001 -0.00007 33 3S -0.00055 0.02158 -0.00011 0.00047 -0.00050 34 3PX -0.00107 0.00233 -0.00039 0.00023 -0.00064 35 3PY -0.00063 -0.00225 0.00024 -0.00034 0.00027 36 3PZ -0.00020 -0.00115 0.00023 -0.00016 0.00048 37 4S 0.00273 -0.00140 -0.00368 0.00297 -0.00342 38 4PX -0.00285 0.00016 -0.00074 0.00153 -0.00099 39 4PY -0.00177 -0.00416 -0.00236 -0.00179 -0.00120 40 4PZ -0.00078 -0.00168 -0.00101 -0.00068 -0.00027 41 5S -0.00603 0.01289 -0.00152 -0.00465 0.00051 42 5PX -0.00567 0.00083 -0.00061 -0.00205 -0.00079 43 5PY 0.01012 0.00557 -0.00238 0.00092 0.00347 44 5PZ 0.00458 0.00235 -0.00089 0.00013 0.00208 45 6D 0 0.00009 -0.00077 0.00001 -0.00001 0.00001 46 6D+1 0.00005 -0.00012 0.00001 -0.00002 0.00001 47 6D-1 -0.00011 0.00048 0.00001 -0.00002 0.00001 48 6D+2 0.00005 0.00034 0.00002 -0.00004 0.00000 49 6D-2 0.00007 -0.00016 0.00004 -0.00001 0.00003 50 7D 0 -0.00027 -0.00032 0.00013 0.00020 -0.00009 51 7D+1 -0.00059 -0.00057 0.00012 0.00008 0.00047 52 7D-1 0.00170 0.00028 -0.00034 0.00010 -0.00040 53 7D+2 -0.00255 0.00111 0.00000 0.00002 0.00004 54 7D-2 -0.00137 -0.00038 -0.00010 -0.00023 0.00012 55 3 C 1S 0.00717 0.05408 -0.00063 -0.00045 -0.00203 56 2S 0.00578 0.04469 -0.00047 -0.00035 -0.00160 57 2PX 0.00035 -0.00082 0.00002 0.00008 0.00002 58 2PY 0.00014 0.00036 0.00009 -0.00018 0.00008 59 2PZ 0.00005 0.00023 -0.00001 0.00007 -0.00002 60 3S 0.00202 0.00270 -0.00071 -0.00022 -0.00131 61 3PX 0.00025 0.00418 -0.00000 -0.00055 -0.00050 62 3PY 0.00013 -0.00175 -0.00038 0.00082 -0.00057 63 3PZ 0.00000 -0.00109 0.00004 -0.00040 0.00001 64 4S 0.00396 -0.01030 0.01011 0.00031 0.01029 65 4PX 0.00214 0.00435 0.00544 0.00469 0.00332 66 4PY 0.00357 0.00011 0.00323 0.00035 0.00167 67 4PZ 0.00158 0.00020 0.00133 -0.00036 0.00079 68 5S -0.02014 -0.00975 0.07550 0.03724 -0.00235 69 5PX -0.02229 -0.00118 0.01760 0.00569 -0.00707 70 5PY -0.00276 -0.00435 0.00733 0.00256 0.00010 71 5PZ -0.00036 0.00094 0.00257 0.00177 -0.00067 72 6D 0 -0.00010 0.00002 0.00011 0.00003 0.00013 73 6D+1 0.00004 0.00012 -0.00003 -0.00009 -0.00006 74 6D-1 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 75 6D+2 0.00023 -0.00006 -0.00006 -0.00004 -0.00008 76 6D-2 0.00016 0.00021 -0.00007 0.00002 -0.00003 77 7D 0 0.00086 0.00166 -0.00087 -0.00019 -0.00110 78 7D+1 -0.00099 0.00140 0.00026 0.00012 0.00050 79 7D-1 0.00119 0.00046 0.00029 0.00028 -0.00016 80 7D+2 -0.00374 -0.00426 0.00099 -0.00156 0.00112 81 7D-2 -0.00258 0.00427 -0.00018 0.00132 -0.00112 82 4 C 1S 0.56254 -0.00071 -0.00380 -0.00068 -0.01310 83 2S 0.46273 -0.00057 -0.00296 -0.00051 -0.01083 84 2PX -0.00023 -0.00023 0.00018 0.00022 0.00011 85 2PY -0.00008 -0.00005 0.00022 -0.00039 0.00038 86 2PZ 0.00001 0.00008 -0.00001 0.00014 -0.00006 87 3S 0.02439 0.00033 -0.00092 -0.00034 0.00158 88 3PX 0.00093 0.00097 -0.00111 -0.00115 0.00037 89 3PY 0.00024 0.00017 -0.00110 0.00177 -0.00097 90 3PZ -0.00010 -0.00038 -0.00001 -0.00068 0.00029 91 4S -0.01074 -0.00311 -0.01242 -0.00364 -0.00029 92 4PX 0.00161 -0.00286 0.00332 0.00134 0.00695 93 4PY 0.00138 -0.00019 0.00163 0.00240 0.00403 94 4PZ -0.00042 -0.00069 0.00037 0.00032 0.00063 95 5S 0.11839 0.00931 -0.04618 -0.01290 -0.00702 96 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0.10000 233 5PZ 0.02338 234 6D 0 0.00152 235 6D+1 0.00161 236 6D-1 0.00163 237 6D+2 0.00516 238 6D-2 0.00513 239 7D 0 0.00470 240 7D+1 0.01508 241 7D-1 0.01715 242 7D+2 0.01521 243 7D-2 0.02921 244 10 H 1S 0.28188 245 2S 0.52023 246 3S 0.07139 247 4PX 0.01118 248 4PY 0.00922 249 4PZ 0.00719 250 11 H 1S 0.28103 251 2S 0.52690 252 3S 0.08193 253 4PX 0.00405 254 4PY 0.01703 255 4PZ 0.00636 256 12 H 1S 0.28088 257 2S 0.52702 258 3S 0.08174 259 4PX 0.01599 260 4PY 0.00525 261 4PZ 0.00635 262 13 H 1S 0.28099 263 2S 0.52715 264 3S 0.08132 265 4PX 0.01123 266 4PY 0.00926 267 4PZ 0.00698 268 14 H 1S 0.28084 269 2S 0.52532 270 3S 0.08315 271 4PX 0.00412 272 4PY 0.01715 273 4PZ 0.00622 274 15 H 1S 0.28089 275 2S 0.52169 276 3S 0.08778 277 4PX 0.00334 278 4PY 0.01573 279 4PZ 0.00774 280 16 H 1S 0.28161 281 2S 0.52051 282 3S 0.08967 283 4PX 0.01180 284 4PY 0.00853 285 4PZ 0.00649 286 17 H 1S 0.27969 287 2S 0.49040 288 3S 0.06800 289 4PX 0.01144 290 4PY 0.00650 291 4PZ 0.00730 292 18 H 1S 0.27683 293 2S 0.49660 294 3S 0.06751 295 4PX 0.00596 296 4PY 0.00923 297 4PZ 0.00909 298 19 H 1S 0.27895 299 2S 0.49532 300 3S 0.07830 301 4PX 0.01037 302 4PY 0.00457 303 4PZ 0.00962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313912 0.205110 0.097789 -0.310213 0.036523 -0.014504 2 C 0.205110 5.310523 0.508698 -0.379408 -0.038338 -0.066395 3 C 0.097789 0.508698 5.852957 -0.692848 0.480524 -0.225532 4 C -0.310213 -0.379408 -0.692848 6.883829 -0.926997 0.461287 5 C 0.036523 -0.038338 0.480524 -0.926997 7.208971 -0.186952 6 C -0.014504 -0.066395 -0.225532 0.461287 -0.186952 5.533432 7 C 0.015816 0.003814 0.078511 -0.554994 0.379074 0.252829 8 C -0.047696 0.040349 -0.084374 0.300386 -0.582366 0.274584 9 C 0.131616 0.146526 0.086592 0.013903 -0.476816 -0.258582 10 H -0.006871 0.003169 -0.004377 -0.082898 0.009408 -0.005486 11 H 0.000013 -0.000035 0.000290 0.036997 -0.004427 0.024617 12 H -0.000057 -0.000148 0.000237 -0.000294 0.026374 -0.071689 13 H -0.000030 0.000605 0.000544 0.025555 -0.051997 0.416815 14 H -0.000271 0.002603 0.003091 -0.130480 0.479893 -0.047592 15 H 0.006965 -0.029635 0.394431 -0.054203 0.008140 0.011805 16 H -0.063434 0.379941 -0.032401 0.046332 -0.005496 0.001196 17 H 0.421766 -0.065515 -0.007932 -0.008242 -0.018166 0.001416 18 H 0.443910 -0.063179 -0.020185 0.032482 0.010592 0.000221 19 H 0.376371 -0.028974 0.011315 0.005989 -0.000644 -0.000043 7 8 9 10 11 12 1 C 0.015816 -0.047696 0.131616 -0.006871 0.000013 -0.000057 2 C 0.003814 0.040349 0.146526 0.003169 -0.000035 -0.000148 3 C 0.078511 -0.084374 0.086592 -0.004377 0.000290 0.000237 4 C -0.554994 0.300386 0.013903 -0.082898 0.036997 -0.000294 5 C 0.379074 -0.582366 -0.476816 0.009408 -0.004427 0.026374 6 C 0.252829 0.274584 -0.258582 -0.005486 0.024617 -0.071689 7 C 5.203623 0.232104 0.164706 0.026054 -0.071665 0.424721 8 C 0.232104 5.548602 0.111646 -0.070571 0.432565 -0.068348 9 C 0.164706 0.111646 6.371797 0.464162 -0.083399 0.024885 10 H 0.026054 -0.070571 0.464162 0.579273 -0.006236 -0.000423 11 H -0.071665 0.432565 -0.083399 -0.006236 0.594677 -0.005768 12 H 0.424721 -0.068348 0.024885 -0.000423 -0.005768 0.593826 13 H -0.071510 0.023063 -0.007760 0.000110 -0.000439 -0.005664 14 H 0.032997 -0.008773 -0.002320 -0.000459 0.000106 -0.000422 15 H -0.000377 -0.003237 -0.018450 0.000185 0.000027 -0.000003 16 H -0.000377 0.000425 -0.001596 -0.000335 -0.000002 0.000000 17 H -0.000184 -0.003718 0.054975 -0.004124 -0.000034 0.000004 18 H -0.000296 -0.010280 -0.032148 -0.000141 0.000022 0.000000 19 H -0.000253 0.001869 -0.000082 0.000648 -0.000003 -0.000000 13 14 15 16 17 18 1 C -0.000030 -0.000271 0.006965 -0.063434 0.421766 0.443910 2 C 0.000605 0.002603 -0.029635 0.379941 -0.065515 -0.063179 3 C 0.000544 0.003091 0.394431 -0.032401 -0.007932 -0.020185 4 C 0.025555 -0.130480 -0.054203 0.046332 -0.008242 0.032482 5 C -0.051997 0.479893 0.008140 -0.005496 -0.018166 0.010592 6 C 0.416815 -0.047592 0.011805 0.001196 0.001416 0.000221 7 C -0.071510 0.032997 -0.000377 -0.000377 -0.000184 -0.000296 8 C 0.023063 -0.008773 -0.003237 0.000425 -0.003718 -0.010280 9 C -0.007760 -0.002320 -0.018450 -0.001596 0.054975 -0.032148 10 H 0.000110 -0.000459 0.000185 -0.000335 -0.004124 -0.000141 11 H -0.000439 0.000106 0.000027 -0.000002 -0.000034 0.000022 12 H -0.005664 -0.000422 -0.000003 0.000000 0.000004 0.000000 13 H 0.594334 -0.006671 -0.000014 -0.000001 -0.000001 -0.000000 14 H -0.006671 0.590073 0.005152 -0.000087 -0.000039 0.000007 15 H -0.000014 0.005152 0.611107 -0.014250 0.000010 -0.000298 16 H -0.000001 -0.000087 -0.014250 0.608236 0.006418 0.000710 17 H -0.000001 -0.000039 0.000010 0.006418 0.543936 -0.033685 18 H -0.000000 0.000007 -0.000298 0.000710 -0.033685 0.571136 19 H 0.000000 -0.000004 -0.000176 -0.006660 -0.023554 -0.033645 19 1 C 0.376371 2 C -0.028974 3 C 0.011315 4 C 0.005989 5 C -0.000644 6 C -0.000043 7 C -0.000253 8 C 0.001869 9 C -0.000082 10 H 0.000648 11 H -0.000003 12 H -0.000000 13 H 0.000000 14 H -0.000004 15 H -0.000176 16 H -0.006660 17 H -0.023554 18 H -0.033645 19 H 0.574974 Mulliken charges: 1 1 C -0.606715 2 C 0.070286 3 C -0.447331 4 C 1.333815 5 C -0.347303 6 C -0.101427 7 C -0.114593 8 C -0.086228 9 C -0.689654 10 H 0.098912 11 H 0.082696 12 H 0.082767 13 H 0.083061 14 H 0.083194 15 H 0.082820 16 H 0.081382 17 H 0.136668 18 H 0.134776 19 H 0.122872 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.212399 2 C 0.151668 3 C -0.364510 4 C 1.333815 5 C -0.264108 6 C -0.018366 7 C -0.031826 8 C -0.003533 9 C -0.590742 Electronic spatial extent (au): = 1347.7808 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2758 Y= 0.2376 Z= 0.1272 Tot= 0.3856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3160 YY= -50.6283 ZZ= -58.8389 XY= -0.4339 XZ= 0.8479 YZ= -0.5441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6117 YY= 2.2995 ZZ= -5.9112 XY= -0.4339 XZ= 0.8479 YZ= -0.5441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5524 YYY= -0.5719 ZZZ= 1.6958 XYY= 3.0609 XXY= 1.6194 XXZ= 5.5527 XZZ= -3.7884 YZZ= 0.8672 YYZ= -2.6046 XYZ= -2.7556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1283.6005 YYYY= -397.0788 ZZZZ= -121.1029 XXXY= 4.8056 XXXZ= 9.2114 YYYX= 3.0762 YYYZ= -5.2331 ZZZX= -5.0030 ZZZY= 0.8642 XXYY= -285.5018 XXZZ= -262.6052 YYZZ= -93.3700 XXYZ= -2.6245 YYXZ= 7.1856 ZZXY= -4.0336 N-N= 3.953837765039D+02 E-N=-1.599802205070D+03 KE= 3.474786977399D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185347 15.952743 2 O -10.176406 15.953649 3 O -10.175502 15.950409 4 O -10.175352 15.949969 5 O -10.174427 15.952648 6 O -10.174281 15.954582 7 O -10.174114 15.954295 8 O -10.172017 15.952692 9 O -10.167676 15.954430 10 O -0.864653 1.488952 11 O -0.803729 1.510236 12 O -0.753626 1.566157 13 O -0.748818 1.604592 14 O -0.691207 1.492238 15 O -0.613979 1.497295 16 O -0.609022 1.467110 17 O -0.553299 1.227091 18 O -0.505524 1.185086 19 O -0.483201 1.153050 20 O -0.462037 1.310221 21 O -0.445332 1.362613 22 O -0.426438 1.287966 23 O -0.425489 1.214154 24 O -0.416209 1.040533 25 O -0.381929 1.172586 26 O -0.377749 1.118706 27 O -0.368974 1.244881 28 O -0.345948 1.402798 29 O -0.336673 1.410758 30 O -0.290323 1.102526 31 O -0.258968 1.120567 32 O -0.230821 1.183818 33 V -0.036210 1.255827 34 V -0.016184 1.223234 35 V 0.000646 0.310859 36 V 0.013490 0.301041 37 V 0.018215 0.295486 38 V 0.026950 0.743554 39 V 0.034796 0.287400 40 V 0.037232 0.446766 41 V 0.046970 0.372084 42 V 0.054902 0.375774 43 V 0.057514 0.278076 44 V 0.063163 0.270550 45 V 0.069418 0.298756 46 V 0.070835 0.292565 47 V 0.087348 0.293196 48 V 0.092606 0.298984 49 V 0.096799 0.345824 50 V 0.104007 0.304803 51 V 0.113635 0.390726 52 V 0.127735 0.505289 53 V 0.129386 0.455556 54 V 0.135511 0.386877 55 V 0.136955 0.430025 56 V 0.140960 0.561380 57 V 0.144206 0.542931 58 V 0.155239 0.582932 59 V 0.166331 0.455982 60 V 0.172730 0.556245 61 V 0.173790 0.450507 62 V 0.176635 0.459227 63 V 0.181129 0.644828 64 V 0.187954 0.651623 65 V 0.190732 0.605819 66 V 0.202104 0.634524 67 V 0.202718 0.740696 68 V 0.206719 0.632227 69 V 0.216648 0.722600 70 V 0.221444 0.556941 71 V 0.225276 0.705544 72 V 0.230123 0.725431 73 V 0.232020 0.753114 74 V 0.233389 0.746748 75 V 0.239895 0.769051 76 V 0.249052 0.843195 77 V 0.255329 0.623180 78 V 0.261090 1.117237 79 V 0.264764 0.640160 80 V 0.268799 0.697822 81 V 0.278551 0.646682 82 V 0.283822 0.631326 83 V 0.298012 0.685531 84 V 0.317707 1.312923 85 V 0.325944 1.330923 86 V 0.327519 1.451393 87 V 0.331986 1.401144 88 V 0.369356 1.503542 89 V 0.396303 1.054767 90 V 0.409529 1.040779 91 V 0.427716 1.106178 92 V 0.435349 1.101552 93 V 0.471756 1.405449 94 V 0.493494 1.134883 95 V 0.500873 1.580871 96 V 0.511677 1.427195 97 V 0.516081 1.554873 98 V 0.525032 1.440041 99 V 0.525636 1.512971 100 V 0.529538 1.530152 101 V 0.537914 1.432397 102 V 0.544661 1.348377 103 V 0.552336 1.463000 104 V 0.563306 1.435385 105 V 0.570138 1.503476 106 V 0.593708 1.633117 107 V 0.597090 1.587940 108 V 0.598489 1.577210 109 V 0.600745 1.570573 110 V 0.621866 1.520826 111 V 0.631639 1.509754 112 V 0.639292 1.669606 113 V 0.643859 1.762232 114 V 0.648326 1.551880 115 V 0.653130 1.670883 116 V 0.659950 1.603778 117 V 0.674496 1.687169 118 V 0.677643 1.603510 119 V 0.686905 1.568834 120 V 0.693680 1.690791 121 V 0.704809 1.650807 122 V 0.708924 1.984578 123 V 0.718758 1.628593 124 V 0.735635 1.949556 125 V 0.742236 1.507105 126 V 0.765125 1.632336 127 V 0.778287 1.798580 128 V 0.781727 1.967910 129 V 0.785406 1.805534 130 V 0.798017 2.047059 131 V 0.803699 1.992744 132 V 0.810872 1.604354 133 V 0.822447 1.728770 134 V 0.826282 1.921708 135 V 0.830349 1.778994 136 V 0.845530 1.797186 137 V 0.858813 1.720884 138 V 0.869132 1.752366 139 V 0.882723 1.607008 140 V 0.894383 1.886792 141 V 0.920748 1.789249 142 V 0.935656 1.654105 143 V 0.957180 1.655018 144 V 1.002055 1.661013 145 V 1.018585 1.801702 146 V 1.043827 1.655638 147 V 1.062943 1.677245 148 V 1.081545 1.770029 149 V 1.095782 1.707803 150 V 1.121432 1.791533 151 V 1.151479 1.733582 152 V 1.154033 1.855738 153 V 1.166295 1.915579 154 V 1.206894 1.864945 155 V 1.222243 2.140575 156 V 1.243220 2.105756 157 V 1.255806 2.042764 158 V 1.261371 2.366266 159 V 1.279057 2.185471 160 V 1.304049 2.428051 161 V 1.310958 2.480899 162 V 1.325629 2.578256 163 V 1.333680 2.371105 164 V 1.350779 2.381894 165 V 1.353693 2.249174 166 V 1.367604 2.233379 167 V 1.390991 2.596167 168 V 1.434119 2.445521 169 V 1.462896 2.379852 170 V 1.464104 2.414136 171 V 1.482903 2.528012 172 V 1.505551 2.345652 173 V 1.513054 2.429483 174 V 1.522322 2.639629 175 V 1.553876 2.601372 176 V 1.574741 2.773287 177 V 1.593722 2.659060 178 V 1.631682 2.523158 179 V 1.654533 2.557147 180 V 1.672917 2.447148 181 V 1.690514 2.532466 182 V 1.722246 2.698420 183 V 1.752868 3.023921 184 V 1.783604 2.847523 185 V 1.794284 2.609298 186 V 1.814597 2.632733 187 V 1.844786 2.679356 188 V 1.916598 2.674220 189 V 1.929198 2.944952 190 V 1.956933 2.777696 191 V 2.007385 2.743547 192 V 2.052174 2.880152 193 V 2.111625 3.116994 194 V 2.166483 3.222931 195 V 2.186738 3.526798 196 V 2.207877 3.565786 197 V 2.227861 4.132615 198 V 2.261534 3.609259 199 V 2.291768 3.954740 200 V 2.328290 3.847141 201 V 2.342722 4.487382 202 V 2.344910 3.670728 203 V 2.362552 3.656502 204 V 2.419341 4.043549 205 V 2.514947 3.717715 206 V 2.552151 3.953117 207 V 2.569158 4.013667 208 V 2.597445 3.970226 209 V 2.648356 3.954221 210 V 2.658213 5.978984 211 V 2.668848 3.650796 212 V 2.680444 4.136592 213 V 2.707725 4.075898 214 V 2.742111 4.199028 215 V 2.754688 4.173032 216 V 2.759861 4.293362 217 V 2.773990 4.162555 218 V 2.779437 4.613935 219 V 2.814459 4.711531 220 V 2.842852 6.091360 221 V 2.845419 6.129404 222 V 2.862382 5.432551 223 V 2.864563 5.254458 224 V 2.895478 5.302794 225 V 2.924585 5.688219 226 V 2.942890 5.310513 227 V 2.978337 5.405890 228 V 3.000169 5.991392 229 V 3.064963 4.969433 230 V 3.092758 5.674364 231 V 3.096439 5.234449 232 V 3.115250 5.690134 233 V 3.125541 5.546814 234 V 3.143378 5.403693 235 V 3.168952 5.556979 236 V 3.197308 5.270998 237 V 3.223988 5.055747 238 V 3.241170 5.561807 239 V 3.244811 5.379608 240 V 3.273052 5.276765 241 V 3.282783 5.409624 242 V 3.299152 5.230755 243 V 3.304286 5.261127 244 V 3.324872 5.348156 245 V 3.331747 5.356300 246 V 3.340342 5.263793 247 V 3.381358 5.515013 248 V 3.403426 5.850436 249 V 3.419466 5.543930 250 V 3.440902 6.048527 251 V 3.466956 6.024611 252 V 3.476238 5.904587 253 V 3.484791 5.612766 254 V 3.500338 6.047401 255 V 3.526783 5.682509 256 V 3.532691 5.781116 257 V 3.559537 6.011420 258 V 3.581750 5.350387 259 V 3.592574 5.822796 260 V 3.605553 5.704857 261 V 3.611986 5.487505 262 V 3.623503 5.680262 263 V 3.645457 5.847510 264 V 3.658066 5.634932 265 V 3.668193 6.155572 266 V 3.707369 5.586553 267 V 3.714131 5.956847 268 V 3.731890 5.938707 269 V 3.747401 6.177555 270 V 3.757151 6.175719 271 V 3.781164 5.951305 272 V 3.797712 5.665513 273 V 3.835077 6.108023 274 V 3.842658 5.949025 275 V 3.872728 5.959223 276 V 3.881287 6.102653 277 V 3.920445 6.026663 278 V 3.943829 6.369185 279 V 3.952281 6.013743 280 V 3.975312 5.951598 281 V 3.998005 6.168058 282 V 4.105289 6.029221 283 V 4.132811 6.133468 284 V 4.200595 6.365253 285 V 4.222736 6.241790 286 V 4.283296 6.469086 287 V 4.453029 6.930932 288 V 4.540957 6.817208 289 V 4.568053 6.938781 290 V 4.658042 7.071447 291 V 4.793914 7.538715 292 V 4.824582 7.666851 293 V 5.040391 8.047089 294 V 5.296726 8.339211 295 V 23.660509 60.276418 296 V 23.817058 60.287675 297 V 23.998637 60.346374 298 V 24.018712 60.360725 299 V 24.030276 60.392968 300 V 24.080055 60.398647 301 V 24.112856 60.443003 302 V 24.137486 60.401694 303 V 24.261396 60.500080 Total kinetic energy from orbitals= 3.474786977399D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C9H10 cis beta-methylstyrene C1 Storage needed: 276832 in NPA, 368533 in NBO (********** available) GSVD: LWork= 41889 too small for GESVD, short by 56547 words or 56547 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99933 -10.02552 2 C 1 S Val( 2S) 1.08799 -0.25080 3 C 1 S Ryd( 4S) 0.00133 0.79967 4 C 1 S Ryd( 3S) 0.00008 0.74018 5 C 1 S Ryd( 5S) 0.00000 23.19039 6 C 1 px Val( 2p) 1.21319 -0.09573 7 C 1 px Ryd( 3p) 0.00261 0.60123 8 C 1 px Ryd( 4p) 0.00012 0.61271 9 C 1 px Ryd( 5p) 0.00003 2.89397 10 C 1 py Val( 2p) 1.11906 -0.09352 11 C 1 py Ryd( 3p) 0.00114 0.48884 12 C 1 py Ryd( 4p) 0.00022 0.72442 13 C 1 py Ryd( 5p) 0.00011 2.82159 14 C 1 pz Val( 2p) 1.18611 -0.09655 15 C 1 pz Ryd( 3p) 0.00088 0.56385 16 C 1 pz Ryd( 4p) 0.00018 0.61716 17 C 1 pz Ryd( 5p) 0.00005 2.82429 18 C 1 dxy Ryd( 3d) 0.00055 1.80218 19 C 1 dxy Ryd( 4d) 0.00014 2.84740 20 C 1 dxz Ryd( 3d) 0.00154 1.90860 21 C 1 dxz Ryd( 4d) 0.00005 2.95112 22 C 1 dyz Ryd( 3d) 0.00134 1.93581 23 C 1 dyz Ryd( 4d) 0.00005 2.97331 24 C 1 dx2y2 Ryd( 3d) 0.00111 1.88636 25 C 1 dx2y2 Ryd( 4d) 0.00006 2.90437 26 C 1 dz2 Ryd( 3d) 0.00039 1.63600 27 C 1 dz2 Ryd( 4d) 0.00002 2.67496 28 C 2 S Cor( 1S) 1.99912 -10.03339 29 C 2 S Val( 2S) 0.96073 -0.17840 30 C 2 S Ryd( 3S) 0.00140 0.97898 31 C 2 S Ryd( 4S) 0.00020 1.40797 32 C 2 S Ryd( 5S) 0.00000 21.51175 33 C 2 px Val( 2p) 1.13376 -0.04783 34 C 2 px Ryd( 4p) 0.00447 0.68466 35 C 2 px Ryd( 3p) 0.00026 0.42959 36 C 2 px Ryd( 5p) 0.00014 3.59574 37 C 2 py Val( 2p) 1.04836 -0.05410 38 C 2 py Ryd( 4p) 0.00377 0.83520 39 C 2 py Ryd( 3p) 0.00035 0.45685 40 C 2 py Ryd( 5p) 0.00014 3.17711 41 C 2 pz Val( 2p) 0.99198 -0.09468 42 C 2 pz Ryd( 4p) 0.00236 0.55222 43 C 2 pz Ryd( 3p) 0.00027 0.42703 44 C 2 pz Ryd( 5p) 0.00007 2.83499 45 C 2 dxy Ryd( 3d) 0.00100 2.19325 46 C 2 dxy Ryd( 4d) 0.00044 3.15423 47 C 2 dxz Ryd( 3d) 0.00055 1.84802 48 C 2 dxz Ryd( 4d) 0.00006 2.74755 49 C 2 dyz Ryd( 3d) 0.00049 1.92005 50 C 2 dyz Ryd( 4d) 0.00012 2.79873 51 C 2 dx2y2 Ryd( 3d) 0.00061 2.13167 52 C 2 dx2y2 Ryd( 4d) 0.00040 3.09258 53 C 2 dz2 Ryd( 3d) 0.00061 1.94875 54 C 2 dz2 Ryd( 4d) 0.00019 2.80227 55 C 3 S Cor( 1S) 1.99902 -10.02341 56 C 3 S Val( 2S) 0.94218 -0.15626 57 C 3 S Ryd( 4S) 0.00177 0.97993 58 C 3 S Ryd( 3S) 0.00011 0.70122 59 C 3 S Ryd( 5S) 0.00001 22.35113 60 C 3 px Val( 2p) 1.06381 -0.04212 61 C 3 px Ryd( 4p) 0.00391 0.88920 62 C 3 px Ryd( 3p) 0.00053 0.53900 63 C 3 px Ryd( 5p) 0.00018 3.42395 64 C 3 py Val( 2p) 1.14312 -0.06015 65 C 3 py Ryd( 4p) 0.00757 0.88443 66 C 3 py Ryd( 3p) 0.00026 0.38378 67 C 3 py Ryd( 5p) 0.00006 3.47125 68 C 3 pz Val( 2p) 1.04469 -0.09848 69 C 3 pz Ryd( 4p) 0.00206 0.56644 70 C 3 pz Ryd( 3p) 0.00034 0.35627 71 C 3 pz Ryd( 5p) 0.00004 2.95365 72 C 3 dxy Ryd( 3d) 0.00063 2.11501 73 C 3 dxy Ryd( 4d) 0.00037 3.30728 74 C 3 dxz Ryd( 3d) 0.00056 1.80393 75 C 3 dxz Ryd( 4d) 0.00012 2.97794 76 C 3 dyz Ryd( 3d) 0.00044 1.72403 77 C 3 dyz Ryd( 4d) 0.00019 2.87146 78 C 3 dx2y2 Ryd( 3d) 0.00084 2.20488 79 C 3 dx2y2 Ryd( 4d) 0.00061 3.45815 80 C 3 dz2 Ryd( 3d) 0.00076 1.87595 81 C 3 dz2 Ryd( 4d) 0.00007 2.99577 82 C 4 S Cor( 1S) 1.99899 -10.03638 83 C 4 S Val( 2S) 0.88415 -0.12972 84 C 4 S Ryd( 4S) 0.00061 1.25379 85 C 4 S Ryd( 3S) 0.00011 1.03287 86 C 4 S Ryd( 5S) 0.00001 21.38171 87 C 4 px Val( 2p) 1.07768 -0.05673 88 C 4 px Ryd( 4p) 0.00773 1.20133 89 C 4 px Ryd( 3p) 0.00011 0.64242 90 C 4 px Ryd( 5p) 0.00011 3.56141 91 C 4 py Val( 2p) 1.09075 -0.06145 92 C 4 py Ryd( 4p) 0.00429 1.11283 93 C 4 py Ryd( 3p) 0.00026 0.53989 94 C 4 py Ryd( 5p) 0.00017 3.58719 95 C 4 pz Val( 2p) 1.00344 -0.09809 96 C 4 pz Ryd( 4p) 0.00140 0.61659 97 C 4 pz Ryd( 3p) 0.00025 0.45255 98 C 4 pz Ryd( 5p) 0.00005 2.86779 99 C 4 dxy Ryd( 3d) 0.00083 2.08455 100 C 4 dxy Ryd( 4d) 0.00076 3.71637 101 C 4 dxz Ryd( 3d) 0.00045 1.28266 102 C 4 dxz Ryd( 4d) 0.00021 3.46181 103 C 4 dyz Ryd( 3d) 0.00022 1.33929 104 C 4 dyz Ryd( 4d) 0.00030 3.43478 105 C 4 dx2y2 Ryd( 3d) 0.00085 2.07180 106 C 4 dx2y2 Ryd( 4d) 0.00094 3.70195 107 C 4 dz2 Ryd( 3d) 0.00098 1.65133 108 C 4 dz2 Ryd( 4d) 0.00009 3.54303 109 C 5 S Cor( 1S) 1.99906 -10.02533 110 C 5 S Val( 2S) 0.94006 -0.15645 111 C 5 S Ryd( 3S) 0.00123 1.11196 112 C 5 S Ryd( 4S) 0.00009 1.25985 113 C 5 S Ryd( 5S) 0.00001 21.20497 114 C 5 px Val( 2p) 1.06378 -0.05016 115 C 5 px Ryd( 4p) 0.00371 0.90578 116 C 5 px Ryd( 3p) 0.00046 0.53672 117 C 5 px Ryd( 5p) 0.00017 3.43331 118 C 5 py Val( 2p) 1.16119 -0.05523 119 C 5 py Ryd( 4p) 0.00630 1.08584 120 C 5 py Ryd( 3p) 0.00026 0.39163 121 C 5 py Ryd( 5p) 0.00009 3.50624 122 C 5 pz Val( 2p) 1.00163 -0.10383 123 C 5 pz Ryd( 4p) 0.00123 0.55785 124 C 5 pz Ryd( 3p) 0.00041 0.33691 125 C 5 pz Ryd( 5p) 0.00004 2.85001 126 C 5 dxy Ryd( 3d) 0.00073 1.97653 127 C 5 dxy Ryd( 4d) 0.00045 3.54714 128 C 5 dxz Ryd( 3d) 0.00039 1.55889 129 C 5 dxz Ryd( 4d) 0.00017 3.15563 130 C 5 dyz Ryd( 3d) 0.00042 1.39244 131 C 5 dyz Ryd( 4d) 0.00007 3.05127 132 C 5 dx2y2 Ryd( 3d) 0.00065 2.17454 133 C 5 dx2y2 Ryd( 4d) 0.00070 3.63022 134 C 5 dz2 Ryd( 3d) 0.00113 1.75150 135 C 5 dz2 Ryd( 4d) 0.00008 3.30824 136 C 6 S Cor( 1S) 1.99914 -10.02764 137 C 6 S Val( 2S) 0.94831 -0.16308 138 C 6 S Ryd( 3S) 0.00115 1.34409 139 C 6 S Ryd( 4S) 0.00011 1.47017 140 C 6 S Ryd( 5S) 0.00000 20.60262 141 C 6 px Val( 2p) 1.11870 -0.05287 142 C 6 px Ryd( 4p) 0.00558 0.97999 143 C 6 px Ryd( 3p) 0.00032 0.42144 144 C 6 px Ryd( 5p) 0.00012 3.38777 145 C 6 py Val( 2p) 1.10544 -0.05287 146 C 6 py Ryd( 4p) 0.00549 0.92649 147 C 6 py Ryd( 3p) 0.00032 0.45624 148 C 6 py Ryd( 5p) 0.00013 3.38529 149 C 6 pz Val( 2p) 1.00799 -0.10445 150 C 6 pz Ryd( 4p) 0.00149 0.55434 151 C 6 pz Ryd( 3p) 0.00034 0.32316 152 C 6 pz Ryd( 5p) 0.00002 2.80137 153 C 6 dxy Ryd( 3d) 0.00073 2.27843 154 C 6 dxy Ryd( 4d) 0.00080 3.54392 155 C 6 dxz Ryd( 3d) 0.00040 1.49309 156 C 6 dxz Ryd( 4d) 0.00014 3.02289 157 C 6 dyz Ryd( 3d) 0.00033 1.49806 158 C 6 dyz Ryd( 4d) 0.00015 3.02119 159 C 6 dx2y2 Ryd( 3d) 0.00075 2.05794 160 C 6 dx2y2 Ryd( 4d) 0.00037 3.47182 161 C 6 dz2 Ryd( 3d) 0.00115 1.81899 162 C 6 dz2 Ryd( 4d) 0.00007 3.18840 163 C 7 S Cor( 1S) 1.99914 -10.02754 164 C 7 S Val( 2S) 0.95015 -0.16398 165 C 7 S Ryd( 3S) 0.00117 1.08481 166 C 7 S Ryd( 4S) 0.00010 1.46348 167 C 7 S Ryd( 5S) 0.00001 20.97997 168 C 7 px Val( 2p) 1.15404 -0.05524 169 C 7 px Ryd( 4p) 0.00639 1.04351 170 C 7 px Ryd( 3p) 0.00030 0.40515 171 C 7 px Ryd( 5p) 0.00007 3.40492 172 C 7 py Val( 2p) 1.07412 -0.05122 173 C 7 py Ryd( 4p) 0.00480 0.81564 174 C 7 py Ryd( 3p) 0.00043 0.49367 175 C 7 py Ryd( 5p) 0.00018 3.39207 176 C 7 pz Val( 2p) 1.00821 -0.10424 177 C 7 pz Ryd( 4p) 0.00169 0.53251 178 C 7 pz Ryd( 3p) 0.00034 0.32601 179 C 7 pz Ryd( 5p) 0.00003 2.80303 180 C 7 dxy Ryd( 3d) 0.00071 2.10074 181 C 7 dxy Ryd( 4d) 0.00055 3.45882 182 C 7 dxz Ryd( 3d) 0.00045 1.50278 183 C 7 dxz Ryd( 4d) 0.00008 2.95885 184 C 7 dyz Ryd( 3d) 0.00035 1.62476 185 C 7 dyz Ryd( 4d) 0.00015 3.02806 186 C 7 dx2y2 Ryd( 3d) 0.00072 2.17309 187 C 7 dx2y2 Ryd( 4d) 0.00061 3.47683 188 C 7 dz2 Ryd( 3d) 0.00111 1.78602 189 C 7 dz2 Ryd( 4d) 0.00011 3.16037 190 C 8 S Cor( 1S) 1.99915 -10.02785 191 C 8 S Val( 2S) 0.94809 -0.16343 192 C 8 S Ryd( 4S) 0.00113 1.35001 193 C 8 S Ryd( 3S) 0.00011 0.88540 194 C 8 S Ryd( 5S) 0.00001 21.18670 195 C 8 px Val( 2p) 1.06600 -0.05077 196 C 8 px Ryd( 4p) 0.00425 0.81179 197 C 8 px Ryd( 3p) 0.00033 0.53544 198 C 8 px Ryd( 5p) 0.00018 3.34820 199 C 8 py Val( 2p) 1.16222 -0.05608 200 C 8 py Ryd( 4p) 0.00676 1.10194 201 C 8 py Ryd( 3p) 0.00024 0.38936 202 C 8 py Ryd( 5p) 0.00007 3.35287 203 C 8 pz Val( 2p) 1.00352 -0.10375 204 C 8 pz Ryd( 4p) 0.00142 0.54868 205 C 8 pz Ryd( 3p) 0.00036 0.33479 206 C 8 pz Ryd( 5p) 0.00003 2.80981 207 C 8 dxy Ryd( 3d) 0.00074 2.12956 208 C 8 dxy Ryd( 4d) 0.00032 3.42674 209 C 8 dxz Ryd( 3d) 0.00041 1.70912 210 C 8 dxz Ryd( 4d) 0.00014 3.01886 211 C 8 dyz Ryd( 3d) 0.00043 1.54042 212 C 8 dyz Ryd( 4d) 0.00009 2.89889 213 C 8 dx2y2 Ryd( 3d) 0.00067 2.25812 214 C 8 dx2y2 Ryd( 4d) 0.00076 3.47904 215 C 8 dz2 Ryd( 3d) 0.00107 1.85285 216 C 8 dz2 Ryd( 4d) 0.00011 3.12597 217 C 9 S Cor( 1S) 1.99905 -10.02530 218 C 9 S Val( 2S) 0.93941 -0.15691 219 C 9 S Ryd( 4S) 0.00143 1.07485 220 C 9 S Ryd( 3S) 0.00016 0.86145 221 C 9 S Ryd( 5S) 0.00001 21.63557 222 C 9 px Val( 2p) 1.12313 -0.05648 223 C 9 px Ryd( 4p) 0.00455 1.14859 224 C 9 px Ryd( 3p) 0.00027 0.51719 225 C 9 px Ryd( 5p) 0.00013 3.42489 226 C 9 py Val( 2p) 1.09837 -0.04922 227 C 9 py Ryd( 4p) 0.00457 0.90900 228 C 9 py Ryd( 3p) 0.00026 0.61525 229 C 9 py Ryd( 5p) 0.00015 3.35073 230 C 9 pz Val( 2p) 1.01472 -0.10306 231 C 9 pz Ryd( 4p) 0.00141 0.63716 232 C 9 pz Ryd( 3p) 0.00063 0.37211 233 C 9 pz Ryd( 5p) 0.00003 2.86131 234 C 9 dxy Ryd( 3d) 0.00086 2.18671 235 C 9 dxy Ryd( 4d) 0.00068 3.63097 236 C 9 dxz Ryd( 3d) 0.00044 1.45469 237 C 9 dxz Ryd( 4d) 0.00016 3.12652 238 C 9 dyz Ryd( 3d) 0.00047 1.49086 239 C 9 dyz Ryd( 4d) 0.00010 3.14839 240 C 9 dx2y2 Ryd( 3d) 0.00086 1.96862 241 C 9 dx2y2 Ryd( 4d) 0.00037 3.51681 242 C 9 dz2 Ryd( 3d) 0.00115 1.78501 243 C 9 dz2 Ryd( 4d) 0.00004 3.28774 244 H 10 S Val( 1S) 0.79255 0.05385 245 H 10 S Ryd( 2S) 0.00136 0.46200 246 H 10 S Ryd( 3S) 0.00021 2.34895 247 H 10 px Ryd( 2p) 0.00019 2.76660 248 H 10 py Ryd( 2p) 0.00016 2.73214 249 H 10 pz Ryd( 2p) 0.00022 2.08187 250 H 11 S Val( 1S) 0.79432 0.04811 251 H 11 S Ryd( 2S) 0.00059 1.11604 252 H 11 S Ryd( 3S) 0.00015 1.97900 253 H 11 px Ryd( 2p) 0.00007 2.56190 254 H 11 py Ryd( 2p) 0.00039 2.84759 255 H 11 pz Ryd( 2p) 0.00020 1.97446 256 H 12 S Val( 1S) 0.79413 0.04873 257 H 12 S Ryd( 2S) 0.00050 1.03080 258 H 12 S Ryd( 3S) 0.00015 2.02021 259 H 12 px Ryd( 2p) 0.00037 2.82223 260 H 12 py Ryd( 2p) 0.00010 2.57246 261 H 12 pz Ryd( 2p) 0.00020 1.96816 262 H 13 S Val( 1S) 0.79380 0.04840 263 H 13 S Ryd( 2S) 0.00055 1.08185 264 H 13 S Ryd( 3S) 0.00015 1.98242 265 H 13 px Ryd( 2p) 0.00024 2.72081 266 H 13 py Ryd( 2p) 0.00020 2.66935 267 H 13 pz Ryd( 2p) 0.00022 1.98417 268 H 14 S Val( 1S) 0.79528 0.04695 269 H 14 S Ryd( 2S) 0.00074 1.26799 270 H 14 S Ryd( 3S) 0.00014 1.80924 271 H 14 px Ryd( 2p) 0.00007 2.57665 272 H 14 py Ryd( 2p) 0.00043 2.88020 273 H 14 pz Ryd( 2p) 0.00020 1.99808 274 H 15 S Val( 1S) 0.79786 0.04766 275 H 15 S Ryd( 2S) 0.00072 1.13020 276 H 15 S Ryd( 3S) 0.00010 1.91488 277 H 15 px Ryd( 2p) 0.00007 2.57420 278 H 15 py Ryd( 2p) 0.00036 2.75329 279 H 15 pz Ryd( 2p) 0.00025 2.07124 280 H 16 S Val( 1S) 0.80878 0.04382 281 H 16 S Ryd( 2S) 0.00081 0.92591 282 H 16 S Ryd( 3S) 0.00011 2.07124 283 H 16 px Ryd( 2p) 0.00023 2.69935 284 H 16 py Ryd( 2p) 0.00025 2.52041 285 H 16 pz Ryd( 2p) 0.00021 2.03566 286 H 17 S Val( 1S) 0.78744 0.03969 287 H 17 S Ryd( 2S) 0.00115 0.69060 288 H 17 S Ryd( 3S) 0.00012 2.16164 289 H 17 px Ryd( 2p) 0.00020 2.52623 290 H 17 py Ryd( 2p) 0.00015 2.22329 291 H 17 pz Ryd( 2p) 0.00014 2.20063 292 H 18 S Val( 1S) 0.78834 0.02697 293 H 18 S Ryd( 2S) 0.00100 0.60082 294 H 18 S Ryd( 3S) 0.00011 2.22298 295 H 18 px Ryd( 2p) 0.00013 2.05978 296 H 18 py Ryd( 2p) 0.00018 2.40809 297 H 18 pz Ryd( 2p) 0.00016 2.37007 298 H 19 S Val( 1S) 0.79029 0.03200 299 H 19 S Ryd( 2S) 0.00080 0.63906 300 H 19 S Ryd( 3S) 0.00008 2.16203 301 H 19 px Ryd( 2p) 0.00016 2.41851 302 H 19 py Ryd( 2p) 0.00011 2.06534 303 H 19 pz Ryd( 2p) 0.00016 2.34353 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.61768 1.99933 4.60635 0.01200 6.61768 C 2 -0.15184 1.99912 4.13483 0.01789 6.15184 C 3 -0.21427 1.99902 4.19380 0.02145 6.21427 C 4 -0.07575 1.99899 4.05602 0.02074 6.07575 C 5 -0.18452 1.99906 4.16666 0.01879 6.18452 C 6 -0.19956 1.99914 4.18045 0.01996 6.19956 C 7 -0.20600 1.99914 4.18651 0.02034 6.20600 C 8 -0.19861 1.99915 4.17983 0.01963 6.19861 C 9 -0.19341 1.99905 4.17564 0.01873 6.19341 H 10 0.20532 0.00000 0.79255 0.00214 0.79468 H 11 0.20428 0.00000 0.79432 0.00140 0.79572 H 12 0.20456 0.00000 0.79413 0.00131 0.79544 H 13 0.20483 0.00000 0.79380 0.00137 0.79517 H 14 0.20315 0.00000 0.79528 0.00157 0.79685 H 15 0.20063 0.00000 0.79786 0.00151 0.79937 H 16 0.18961 0.00000 0.80878 0.00161 0.81039 H 17 0.21080 0.00000 0.78744 0.00176 0.78920 H 18 0.21008 0.00000 0.78834 0.00158 0.78992 H 19 0.20840 0.00000 0.79029 0.00131 0.79160 ======================================================================= * Total * 0.00000 17.99202 45.82289 0.18509 64.00000 Natural Population -------------------------------------------------------- Core 17.99202 ( 99.9557% of 18) Valence 45.82289 ( 99.6150% of 46) Natural Minimal Basis 63.81491 ( 99.7108% of 64) Natural Rydberg Basis 0.18509 ( 0.2892% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.52) C 2 [core]2S( 0.96)2p( 3.17)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 4 [core]2S( 0.88)2p( 3.17)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.23)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 9 [core]2S( 0.94)2p( 3.24)4p( 0.01) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.80) H 15 1S( 0.80) H 16 1S( 0.81) H 17 1S( 0.79) H 18 1S( 0.79) H 19 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 60.50392 3.49608 9 20 0 3 3 3 0.45 2(2) 1.90 60.50392 3.49608 9 20 0 3 3 3 0.45 3(1) 1.80 60.50392 3.49608 9 20 0 3 3 3 0.45 4(2) 1.80 60.50392 3.49608 9 20 0 3 3 3 0.45 5(1) 1.70 60.50392 3.49608 9 20 0 3 3 3 0.45 6(2) 1.70 60.50392 3.49608 9 20 0 3 3 3 0.45 7(1) 1.60 62.45914 1.54086 9 23 0 0 0 3 0.45 8(2) 1.60 62.46977 1.53023 9 23 0 0 0 3 0.45 9(3) 1.60 61.85085 2.14915 9 22 0 1 1 3 0.43 10(4) 1.60 62.46977 1.53023 9 23 0 0 0 3 0.45 11(5) 1.60 61.85085 2.14915 9 22 0 1 1 3 0.43 12(6) 1.60 62.46977 1.53023 9 23 0 0 0 3 0.45 13(7) 1.60 61.85085 2.14915 9 22 0 1 1 3 0.43 14(8) 1.60 62.46977 1.53023 9 23 0 0 0 3 0.45 15(9) 1.60 61.85085 2.14915 9 22 0 1 1 3 0.43 16(1) 1.50 62.46977 1.53023 9 23 0 0 0 3 0.45 17(2) 1.50 61.85085 2.14915 9 22 0 1 1 3 0.43 18(3) 1.50 62.46977 1.53023 9 23 0 0 0 3 0.45 19(4) 1.50 61.85085 2.14915 9 22 0 1 1 3 0.43 20(5) 1.50 62.46977 1.53023 9 23 0 0 0 3 0.45 21(6) 1.50 61.85085 2.14915 9 22 0 1 1 3 0.43 22(7) 1.50 62.46977 1.53023 9 23 0 0 0 3 0.45 23(8) 1.50 61.85085 2.14915 9 22 0 1 1 3 0.43 24(9) 1.50 62.46977 1.53023 9 23 0 0 0 3 0.45 25(1) 1.60 62.46977 1.53023 9 23 0 0 0 3 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 17.99203 ( 99.956% of 18) Valence Lewis 44.47774 ( 96.691% of 46) ================== ============================ Total Lewis 62.46977 ( 97.609% of 64) ----------------------------------------------------- Valence non-Lewis 1.41011 ( 2.203% of 64) Rydberg non-Lewis 0.12012 ( 0.188% of 64) ================== ============================ Total non-Lewis 1.53023 ( 2.391% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98717) BD ( 1) C 1 - C 2 ( 50.47%) 0.7104* C 1 s( 30.37%)p 2.29( 69.53%)d 0.00( 0.10%) 0.0003 0.5505 0.0262 0.0008 -0.0001 0.1743 0.0060 -0.0030 0.0002 -0.7355 0.0179 0.0095 -0.0024 -0.3513 0.0061 0.0056 -0.0009 -0.0083 -0.0010 -0.0046 -0.0000 0.0205 -0.0004 -0.0206 0.0008 -0.0075 -0.0001 ( 49.53%) 0.7038* C 2 s( 33.49%)p 1.98( 66.44%)d 0.00( 0.07%) -0.0000 0.5786 -0.0080 -0.0026 -0.0004 -0.1452 0.0313 -0.0025 0.0021 0.7316 -0.0126 -0.0125 -0.0034 0.3267 -0.0084 -0.0059 -0.0016 -0.0015 -0.0034 -0.0022 -0.0001 0.0186 -0.0025 -0.0107 -0.0065 -0.0126 0.0065 2. (1.98600) BD ( 1) C 1 - H 17 ( 60.60%) 0.7785* C 1 s( 24.19%)p 3.13( 75.73%)d 0.00( 0.08%) -0.0000 0.4917 -0.0088 -0.0024 -0.0001 0.6935 0.0132 -0.0043 0.0012 0.3404 -0.0092 0.0002 -0.0001 0.4002 -0.0036 0.0051 -0.0004 0.0142 0.0019 0.0173 0.0025 0.0075 0.0005 0.0146 0.0011 -0.0071 0.0007 ( 39.40%) 0.6277* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 0.0002 -0.0122 -0.0059 -0.0072 3. (1.97404) BD ( 1) C 1 - H 18 ( 60.41%) 0.7772* C 1 s( 22.72%)p 3.40( 77.18%)d 0.00( 0.10%) -0.0001 0.4766 -0.0086 0.0004 0.0000 -0.2743 -0.0007 -0.0029 0.0010 0.5781 -0.0071 0.0028 -0.0008 -0.6017 -0.0116 -0.0025 -0.0007 -0.0108 0.0004 0.0129 -0.0006 -0.0230 -0.0023 -0.0069 -0.0005 0.0093 -0.0006 ( 39.59%) 0.6292* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 -0.0001 0.0056 -0.0104 0.0096 4. (1.98074) BD ( 1) C 1 - H 19 ( 60.37%) 0.7770* C 1 s( 22.78%)p 3.39( 77.12%)d 0.00( 0.10%) 0.0001 -0.4772 0.0071 -0.0017 -0.0002 0.6418 0.0092 0.0033 -0.0014 0.0795 0.0125 -0.0020 0.0011 -0.5939 -0.0011 -0.0062 0.0008 -0.0057 -0.0001 0.0272 -0.0005 0.0047 0.0007 -0.0129 -0.0018 -0.0030 -0.0019 ( 39.63%) 0.6296* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0000 -0.0109 -0.0006 0.0100 5. (1.98384) BD ( 1) C 2 - C 3 ( 49.43%) 0.7031* C 2 s( 39.38%)p 1.54( 60.50%)d 0.00( 0.11%) 0.0001 0.6273 -0.0173 0.0010 0.0003 0.6915 -0.0113 -0.0094 0.0032 -0.2432 0.0289 0.0025 0.0005 -0.2579 0.0107 -0.0001 -0.0006 -0.0146 -0.0034 -0.0115 -0.0007 0.0078 -0.0036 0.0195 0.0016 -0.0173 0.0032 ( 50.57%) 0.7111* C 3 s( 39.14%)p 1.55( 60.77%)d 0.00( 0.09%) 0.0001 0.6251 -0.0247 0.0007 -0.0006 -0.6769 0.0404 0.0059 -0.0013 0.3799 0.0130 -0.0057 0.0021 0.0581 -0.0040 -0.0041 0.0021 -0.0157 -0.0075 -0.0077 -0.0026 0.0086 -0.0028 0.0091 0.0033 -0.0183 0.0030 6. (1.92881) BD ( 2) C 2 - C 3 ( 48.75%) 0.6982* C 2 s( 0.47%)p99.99( 99.48%)d 0.10( 0.05%) 0.0002 0.0687 -0.0034 -0.0012 -0.0002 0.1193 -0.0017 -0.0010 0.0007 -0.4288 -0.0078 -0.0047 -0.0020 0.8921 0.0255 0.0126 0.0036 -0.0091 -0.0019 0.0157 0.0043 -0.0063 -0.0005 -0.0015 0.0012 -0.0095 -0.0004 ( 51.25%) 0.7159* C 3 s( 0.46%)p99.99( 99.51%)d 0.08( 0.04%) 0.0000 0.0676 -0.0041 -0.0008 -0.0002 -0.0406 0.0076 0.0007 -0.0004 -0.3279 -0.0115 -0.0068 -0.0000 0.9407 0.0222 0.0155 0.0035 0.0035 0.0019 -0.0153 -0.0040 0.0059 0.0037 0.0047 0.0006 0.0045 0.0031 7. (1.97293) BD ( 1) C 2 - H 16 ( 59.48%) 0.7712* C 2 s( 26.64%)p 2.75( 73.29%)d 0.00( 0.07%) 0.0004 -0.5156 -0.0236 -0.0016 -0.0001 0.6954 0.0113 0.0029 -0.0005 0.4686 0.0089 0.0012 -0.0011 0.1718 0.0024 -0.0003 -0.0009 -0.0223 -0.0036 -0.0100 0.0001 -0.0035 -0.0009 -0.0027 -0.0038 0.0075 0.0029 ( 40.52%) 0.6366* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0005 -0.0142 -0.0139 -0.0055 8. (1.97402) BD ( 1) C 3 - C 4 ( 48.70%) 0.6978* C 3 s( 34.01%)p 1.94( 65.91%)d 0.00( 0.08%) 0.0001 0.5832 0.0013 -0.0000 0.0020 0.7331 -0.0149 -0.0150 -0.0036 0.3313 0.0131 -0.0074 0.0016 0.1054 0.0076 -0.0037 0.0006 0.0137 0.0058 0.0039 0.0027 0.0097 -0.0058 0.0094 0.0055 -0.0181 0.0033 ( 51.30%) 0.7163* C 4 s( 32.27%)p 2.10( 67.68%)d 0.00( 0.05%) -0.0000 0.5681 0.0009 -0.0015 -0.0003 -0.7609 -0.0132 0.0051 0.0026 -0.2946 0.0035 0.0023 0.0009 -0.1036 0.0031 0.0007 0.0004 0.0078 0.0095 0.0048 0.0014 -0.0012 0.0026 0.0055 0.0106 -0.0141 -0.0021 9. (1.96822) BD ( 1) C 3 - H 15 ( 59.93%) 0.7741* C 3 s( 26.35%)p 2.79( 73.59%)d 0.00( 0.06%) 0.0006 -0.5128 -0.0225 0.0005 0.0012 0.0018 -0.0058 0.0001 0.0005 0.7978 0.0129 0.0013 -0.0015 0.3150 0.0010 0.0010 0.0006 -0.0002 -0.0001 -0.0023 0.0005 -0.0112 -0.0045 0.0177 0.0066 0.0067 0.0003 ( 40.07%) 0.6330* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0005 -0.0018 -0.0186 -0.0072 10. (1.97204) BD ( 1) C 4 - C 5 ( 50.99%) 0.7141* C 4 s( 33.47%)p 1.99( 66.45%)d 0.00( 0.08%) 0.0000 0.5785 -0.0021 -0.0015 -0.0002 0.6018 0.0093 -0.0033 0.0005 -0.5104 0.0165 0.0025 -0.0012 0.2035 -0.0042 -0.0011 0.0009 -0.0115 -0.0144 0.0087 0.0032 -0.0068 -0.0025 0.0007 0.0027 -0.0171 -0.0006 ( 49.01%) 0.7001* C 5 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.10%) 0.0001 0.5978 -0.0032 -0.0007 0.0014 -0.6115 0.0236 0.0103 0.0002 0.4752 0.0144 -0.0104 0.0030 -0.2022 0.0025 0.0037 -0.0004 -0.0144 -0.0106 0.0101 0.0013 -0.0101 -0.0004 -0.0027 0.0037 -0.0220 0.0034 11. (1.97136) BD ( 1) C 4 - C 9 ( 50.99%) 0.7140* C 4 s( 34.16%)p 1.93( 65.78%)d 0.00( 0.06%) -0.0000 0.5845 -0.0010 0.0027 0.0004 0.1416 0.0136 -0.0009 -0.0009 0.7931 -0.0092 -0.0069 0.0011 -0.0916 0.0071 0.0009 -0.0010 0.0055 0.0050 0.0020 -0.0026 -0.0048 -0.0027 -0.0070 -0.0147 -0.0152 -0.0027 ( 49.01%) 0.7001* C 9 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) 0.0001 0.5970 0.0030 0.0038 0.0010 -0.1977 0.0252 0.0014 0.0014 -0.7657 0.0019 0.0099 -0.0030 0.1274 0.0071 -0.0030 0.0011 0.0032 0.0056 0.0038 -0.0037 -0.0113 0.0007 -0.0178 -0.0085 -0.0224 0.0024 12. (1.63239) BD ( 2) C 4 - C 9 ( 49.84%) 0.7060* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0001 -0.0056 0.0034 -0.0004 0.0007 -0.1943 -0.0055 -0.0010 -0.0005 0.1509 0.0040 0.0013 0.0000 0.9690 0.0029 0.0119 0.0033 0.0001 -0.0004 0.0100 0.0027 0.0063 0.0083 -0.0022 -0.0031 -0.0011 -0.0014 ( 50.16%) 0.7082* C 9 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0052 -0.0051 -0.0011 -0.0003 -0.2053 -0.0047 0.0003 -0.0012 0.2078 0.0025 0.0037 0.0021 0.9559 0.0106 0.0190 0.0034 0.0043 0.0007 0.0051 -0.0002 -0.0132 -0.0042 0.0033 -0.0000 0.0076 0.0012 13. (1.97834) BD ( 1) C 5 - C 6 ( 50.17%) 0.7083* C 5 s( 36.10%)p 1.77( 63.80%)d 0.00( 0.10%) 0.0000 0.6005 -0.0184 -0.0002 -0.0001 0.7481 -0.0295 -0.0081 0.0002 0.2535 0.0316 -0.0080 0.0015 0.1093 -0.0111 -0.0003 -0.0002 0.0151 0.0054 0.0076 -0.0002 -0.0022 0.0034 0.0080 0.0095 -0.0234 0.0034 ( 49.83%) 0.7059* C 6 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) 0.0001 0.5989 -0.0108 -0.0005 0.0003 -0.7346 0.0047 -0.0129 -0.0019 -0.2981 0.0440 0.0004 0.0012 -0.0973 -0.0066 -0.0028 -0.0006 0.0083 0.0073 0.0107 -0.0014 -0.0030 0.0039 0.0161 0.0069 -0.0236 0.0037 14. (1.67439) BD ( 2) C 5 - C 6 ( 50.01%) 0.7072* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 -0.0008 0.0011 0.0002 0.0003 -0.1953 -0.0028 -0.0040 -0.0001 0.1612 0.0036 0.0033 0.0005 0.9670 0.0135 0.0185 0.0020 -0.0022 0.0009 0.0072 0.0064 0.0117 0.0034 -0.0035 -0.0018 -0.0011 0.0016 ( 49.99%) 0.7070* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0013 0.0000 0.0005 -0.0001 -0.1946 -0.0035 0.0035 -0.0005 0.1613 0.0028 -0.0029 -0.0001 0.9670 0.0182 -0.0169 0.0021 -0.0036 -0.0007 -0.0132 -0.0059 0.0033 -0.0012 0.0024 0.0014 -0.0062 -0.0017 15. (1.97875) BD ( 1) C 5 - H 14 ( 60.23%) 0.7761* C 5 s( 28.04%)p 2.56( 71.92%)d 0.00( 0.04%) 0.0004 -0.5292 -0.0180 -0.0008 0.0011 0.1600 0.0074 -0.0008 -0.0016 0.8259 0.0105 0.0015 -0.0029 -0.1058 0.0001 -0.0005 0.0004 -0.0064 -0.0037 0.0003 0.0015 0.0030 0.0023 0.0114 0.0111 0.0084 0.0037 ( 39.77%) 0.6306* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0008 -0.0043 -0.0207 0.0027 16. (1.97862) BD ( 1) C 6 - C 7 ( 50.07%) 0.7076* C 6 s( 35.74%)p 1.80( 64.15%)d 0.00( 0.11%) 0.0000 0.5977 -0.0126 -0.0004 -0.0003 0.1856 -0.0429 -0.0025 -0.0018 0.7724 -0.0123 0.0125 0.0010 -0.0907 -0.0065 -0.0027 -0.0006 0.0025 0.0053 0.0048 -0.0042 -0.0099 0.0010 -0.0175 -0.0086 -0.0234 0.0038 ( 49.93%) 0.7066* C 7 s( 35.65%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0001 0.5970 -0.0118 -0.0006 0.0002 -0.1289 -0.0355 0.0072 -0.0017 -0.7813 0.0259 0.0104 -0.0008 0.1140 -0.0116 -0.0004 -0.0003 0.0118 0.0017 0.0041 -0.0041 -0.0076 0.0001 -0.0142 -0.0098 -0.0243 0.0046 17. (1.97918) BD ( 1) C 6 - H 13 ( 60.30%) 0.7766* C 6 s( 28.26%)p 2.54( 71.69%)d 0.00( 0.04%) -0.0004 0.5313 0.0196 0.0007 -0.0001 0.6206 0.0117 -0.0016 -0.0013 -0.5342 -0.0106 0.0008 0.0013 0.2147 0.0041 -0.0004 -0.0006 -0.0156 -0.0094 0.0051 0.0033 -0.0045 -0.0029 0.0021 0.0014 -0.0050 -0.0034 ( 39.70%) 0.6301* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0010 -0.0149 0.0131 -0.0051 18. (1.97879) BD ( 1) C 7 - C 8 ( 49.92%) 0.7065* C 7 s( 35.70%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0000 0.5974 -0.0117 -0.0005 0.0002 -0.5718 -0.0114 0.0123 -0.0018 0.5207 -0.0435 -0.0035 -0.0004 -0.2041 0.0056 0.0033 -0.0003 -0.0139 -0.0105 0.0129 0.0000 -0.0092 -0.0006 0.0075 0.0001 -0.0220 0.0050 ( 50.08%) 0.7077* C 8 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0001 0.5981 -0.0133 -0.0016 -0.0005 0.6067 -0.0403 0.0047 -0.0006 -0.4717 -0.0186 -0.0106 -0.0025 0.2196 -0.0044 0.0029 0.0004 -0.0168 -0.0086 0.0111 0.0004 -0.0117 0.0008 -0.0018 0.0032 -0.0215 0.0056 19. (1.66169) BD ( 2) C 7 - C 8 ( 50.24%) 0.7088* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0023 0.0001 -0.0001 -0.0001 -0.1917 -0.0037 -0.0031 -0.0003 0.1708 0.0038 0.0030 0.0003 0.9660 0.0186 0.0158 0.0018 -0.0025 -0.0015 -0.0140 -0.0047 -0.0002 0.0027 0.0030 0.0003 -0.0050 -0.0029 ( 49.76%) 0.7054* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0032 0.0005 -0.0006 0.0001 -0.2004 -0.0030 0.0035 0.0000 0.1858 0.0031 -0.0033 -0.0001 0.9615 0.0161 -0.0160 0.0005 0.0032 0.0016 0.0021 0.0036 -0.0132 -0.0042 0.0024 -0.0001 0.0058 0.0026 20. (1.97968) BD ( 1) C 7 - H 12 ( 60.30%) 0.7765* C 7 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.04%) -0.0004 0.5337 0.0196 0.0010 -0.0003 0.7856 0.0143 0.0014 -0.0020 0.2928 0.0052 0.0005 -0.0008 0.1054 0.0018 0.0002 -0.0003 0.0106 0.0064 0.0025 0.0021 0.0021 0.0013 0.0123 0.0075 -0.0064 -0.0044 ( 39.70%) 0.6301* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 -0.0193 -0.0072 -0.0025 21. (1.97814) BD ( 1) C 8 - C 9 ( 49.82%) 0.7058* C 8 s( 35.92%)p 1.78( 63.97%)d 0.00( 0.11%) 0.0000 0.5992 -0.0096 0.0010 0.0009 -0.7498 0.0287 -0.0091 -0.0013 -0.2537 -0.0310 -0.0094 -0.0028 -0.1052 0.0121 0.0001 0.0003 0.0174 0.0034 0.0074 -0.0006 -0.0026 0.0039 0.0093 0.0090 -0.0237 0.0046 ( 50.18%) 0.7084* C 9 s( 35.99%)p 1.78( 63.92%)d 0.00( 0.10%) -0.0000 0.5996 0.0195 0.0007 -0.0002 0.7357 -0.0037 -0.0088 0.0017 0.2940 -0.0420 0.0023 -0.0002 0.0975 0.0063 -0.0028 0.0005 0.0082 0.0068 0.0096 -0.0006 -0.0025 0.0035 0.0158 0.0071 -0.0208 0.0017 22. (1.97892) BD ( 1) C 8 - H 11 ( 60.27%) 0.7764* C 8 s( 28.16%)p 2.55( 71.79%)d 0.00( 0.04%) -0.0004 0.5304 0.0192 0.0005 -0.0004 0.1622 0.0033 -0.0012 -0.0003 0.8223 0.0157 -0.0003 -0.0020 -0.1233 -0.0022 -0.0004 0.0003 0.0042 0.0045 -0.0016 -0.0013 -0.0046 -0.0021 -0.0149 -0.0090 -0.0064 -0.0038 ( 39.73%) 0.6303* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0009 0.0008 -0.0035 -0.0200 0.0033 23. (1.97966) BD ( 1) C 9 - H 10 ( 60.39%) 0.7771* C 9 s( 28.23%)p 2.54( 71.71%)d 0.00( 0.06%) 0.0004 -0.5310 0.0183 0.0044 0.0006 0.6123 0.0100 -0.0055 -0.0036 -0.5313 -0.0009 0.0042 0.0029 0.2442 -0.0000 -0.0015 -0.0017 0.0163 0.0082 -0.0089 -0.0021 0.0081 0.0014 -0.0029 -0.0009 0.0115 -0.0017 ( 39.61%) 0.6294* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0006 -0.0012 -0.0117 0.0102 -0.0051 24. (1.99933) CR ( 1) C 1 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 0.0001 -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 25. (1.99912) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0004 -0.0000 0.0000 -0.0000 -0.0001 -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 26. (1.99902) CR ( 1) C 3 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 -0.0005 -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 27. (1.99899) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 -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 28. (1.99907) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0004 -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 29. (1.99915) CR ( 1) C 6 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 0.0001 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 30. (1.99915) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 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 31. (1.99915) CR ( 1) C 8 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 -0.0001 -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 32. (1.99905) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 33. (0.00264) RY*( 1) C 1 s( 5.40%)p16.74( 90.35%)d 0.79( 4.25%) 0.0000 0.0038 0.2303 0.0298 -0.0064 0.0151 -0.9348 0.1001 -0.0043 0.0084 0.0487 0.1127 -0.0481 0.0030 -0.0276 0.0091 -0.0326 -0.0511 -0.1476 -0.0155 -0.1067 -0.0166 -0.0623 0.0113 0.0161 -0.0331 0.0283 34. (0.00127) RY*( 2) C 1 s( 1.55%)p46.03( 71.41%)d17.43( 27.04%) 0.0000 -0.0004 0.1240 -0.0115 -0.0020 -0.0058 0.0986 -0.0462 0.0108 -0.0042 0.4572 0.0624 0.0082 0.0211 -0.6520 -0.2080 -0.1426 -0.1097 -0.0021 0.2061 -0.0154 -0.3240 -0.0437 -0.1190 -0.1177 -0.2838 0.0143 35. (0.00080) RY*( 3) C 1 s( 28.67%)p 1.88( 53.82%)d 0.61( 17.51%) 0.0000 0.0037 0.5350 0.0029 0.0218 -0.0031 0.1355 0.0020 -0.0130 0.0200 0.4568 -0.1826 -0.3055 0.0046 0.4128 -0.0708 -0.0920 -0.0139 -0.0226 -0.0636 -0.0325 -0.1265 0.1514 0.2862 -0.1607 0.1430 -0.0465 36. (0.00032) RY*( 4) C 1 s( 22.85%)p 1.37( 31.31%)d 2.01( 45.84%) 0.0000 0.0017 -0.2110 0.4289 -0.0066 -0.0048 -0.1042 -0.1049 0.1932 0.0139 0.3967 -0.0445 0.1740 0.0033 0.2458 -0.0154 0.0585 -0.2671 0.4307 0.0076 0.1386 0.2716 -0.1745 -0.0087 -0.0523 -0.2216 0.1616 37. (0.00012) RY*( 5) C 1 s( 4.45%)p 4.02( 17.88%)d17.47( 77.68%) 0.0000 0.0008 0.2023 -0.0587 0.0082 -0.0155 0.0893 0.1202 0.0020 0.0278 0.3042 0.0356 0.1328 0.0170 0.1814 -0.0902 0.0508 0.2769 -0.2510 0.1295 -0.0324 0.3224 -0.1223 -0.6338 0.3022 0.0065 -0.0857 38. (0.00008) RY*( 6) C 1 s( 1.04%)p62.15( 64.90%)d32.60( 34.05%) 39. (0.00004) RY*( 7) C 1 s( 14.20%)p 3.23( 45.87%)d 2.81( 39.92%) 40. (0.00005) RY*( 8) C 1 s( 11.25%)p 6.43( 72.33%)d 1.46( 16.42%) 41. (0.00001) RY*( 9) C 1 s( 31.61%)p 1.38( 43.65%)d 0.78( 24.74%) 42. (0.00001) RY*(10) C 1 s( 61.80%)p 0.27( 16.45%)d 0.35( 21.75%) 43. (0.00001) RY*(11) C 1 s( 0.24%)p99.99( 96.99%)d11.58( 2.77%) 44. (0.00000) RY*(12) C 1 s( 0.10%)p99.99( 98.23%)d16.82( 1.67%) 45. (0.00001) RY*(13) C 1 s( 2.89%)p 1.41( 4.06%)d32.20( 93.05%) 46. (0.00001) RY*(14) C 1 s( 0.05%)p99.99( 85.30%)d99.99( 14.65%) 47. (0.00000) RY*(15) C 1 s( 0.02%)p99.99( 25.93%)d99.99( 74.05%) 48. (0.00000) RY*(16) C 1 s( 0.56%)p10.25( 5.69%)d99.99( 93.75%) 49. (0.00001) RY*(17) C 1 s( 5.41%)p 6.04( 32.68%)d11.45( 61.91%) 50. (0.00000) RY*(18) C 1 s( 0.76%)p 8.25( 6.24%)d99.99( 93.00%) 51. (0.00000) RY*(19) C 1 s( 98.40%)p 0.01( 1.25%)d 0.00( 0.35%) 52. (0.00000) RY*(20) C 1 s( 7.16%)p 2.60( 18.65%)d10.36( 74.18%) 53. (0.00000) RY*(21) C 1 s( 0.34%)p33.47( 11.51%)d99.99( 88.14%) 54. (0.00000) RY*(22) C 1 s( 1.18%)p 5.03( 5.92%)d78.95( 92.90%) 55. (0.00548) RY*( 1) C 2 s( 0.90%)p99.01( 89.38%)d10.76( 9.71%) -0.0000 0.0099 0.0859 0.0393 -0.0002 0.0192 -0.7077 0.0652 -0.0538 0.0168 -0.5692 0.0999 0.0131 0.0047 -0.2196 0.0482 0.0226 -0.0014 0.2417 0.0182 0.0747 0.0283 -0.0708 -0.0459 0.1547 0.0078 -0.0294 56. (0.00218) RY*( 2) C 2 s( 7.62%)p11.80( 89.90%)d 0.33( 2.48%) -0.0000 0.0010 0.2641 -0.0803 -0.0053 0.0296 0.5846 -0.0072 -0.1717 -0.0288 -0.5946 -0.0708 0.1840 -0.0109 -0.3523 -0.0387 0.0880 -0.0345 -0.0047 -0.0126 0.0030 0.0086 0.0159 0.0348 -0.1318 -0.0366 0.0564 57. (0.00152) RY*( 3) C 2 s( 1.90%)p46.29( 87.96%)d 5.33( 10.14%) -0.0000 0.0024 0.1178 -0.0712 0.0076 0.0022 0.0913 -0.0248 0.0122 0.0122 -0.3775 0.0812 -0.0431 -0.0253 0.8401 -0.0585 0.0979 -0.1020 -0.0071 0.0831 0.0533 -0.1210 -0.1317 -0.1282 0.0116 -0.0602 -0.1703 58. (0.00058) RY*( 4) C 2 s( 14.43%)p 3.26( 47.10%)d 2.67( 38.47%) -0.0000 -0.0026 0.2916 -0.2433 0.0073 0.0095 -0.1641 0.3946 -0.1766 0.0034 0.1667 -0.4011 0.0120 -0.0008 0.1052 -0.2391 -0.0066 0.0662 0.2958 0.1865 0.0587 0.0930 0.0455 0.0087 -0.4562 -0.1241 0.1424 59. (0.00038) RY*( 5) C 2 s( 45.50%)p 0.65( 29.79%)d 0.54( 24.71%) -0.0000 0.0054 0.6409 0.2102 0.0014 0.0074 0.0334 -0.2967 -0.2421 0.0078 0.2404 0.1405 -0.2132 0.0067 -0.0084 0.1500 -0.0664 -0.2390 0.2886 -0.1067 0.0401 0.0228 0.1642 -0.1990 0.0751 0.1186 -0.0829 60. (0.00021) RY*( 6) C 2 s( 45.39%)p 0.14( 6.18%)d 1.07( 48.43%) -0.0000 0.0039 -0.0732 0.6696 -0.0145 0.0044 -0.0513 0.0204 -0.0687 0.0030 -0.1106 -0.0120 -0.1531 -0.0044 -0.0414 -0.0100 -0.1277 -0.0048 -0.2048 0.3172 -0.0385 -0.1312 0.0729 0.0813 -0.4895 0.0058 -0.2673 61. (0.00015) RY*( 7) C 2 s( 11.98%)p 0.92( 11.03%)d 6.43( 76.99%) 0.0000 -0.0105 -0.1282 0.3212 0.0085 -0.0167 -0.0502 0.0418 -0.0431 -0.0046 -0.1455 -0.1261 -0.0315 -0.0027 0.2202 0.1254 0.0399 -0.1732 0.0124 -0.4892 -0.1140 0.1393 0.3421 0.1246 -0.0814 -0.2304 0.5251 62. (0.00008) RY*( 8) C 2 s( 14.14%)p 1.51( 21.28%)d 4.57( 64.58%) 63. (0.00006) RY*( 9) C 2 s( 10.75%)p 2.62( 28.19%)d 5.68( 61.05%) 64. (0.00004) RY*(10) C 2 s( 3.85%)p 8.04( 30.95%)d16.93( 65.20%) 65. (0.00003) RY*(11) C 2 s( 4.08%)p13.18( 53.83%)d10.31( 42.08%) 66. (0.00000) RY*(12) C 2 s( 95.18%)p 0.01( 0.74%)d 0.04( 4.07%) 67. (0.00001) RY*(13) C 2 s( 0.97%)p87.04( 84.03%)d15.54( 15.00%) 68. (0.00001) RY*(14) C 2 s( 16.46%)p 1.24( 20.45%)d 3.83( 63.08%) 69. (0.00000) RY*(15) C 2 s( 3.84%)p 3.14( 12.05%)d21.90( 84.10%) 70. (0.00000) RY*(16) C 2 s( 0.40%)p 1.29( 0.52%)d99.99( 99.08%) 71. (0.00000) RY*(17) C 2 s( 8.22%)p 1.46( 12.02%)d 9.70( 79.75%) 72. (0.00000) RY*(18) C 2 s( 4.16%)p 2.19( 9.11%)d20.84( 86.73%) 73. (0.00000) RY*(19) C 2 s( 1.14%)p84.39( 96.53%)d 2.03( 2.33%) 74. (0.00000) RY*(20) C 2 s( 6.08%)p11.93( 72.57%)d 3.51( 21.35%) 75. (0.00000) RY*(21) C 2 s( 0.60%)p18.85( 11.33%)d99.99( 88.06%) 76. (0.00000) RY*(22) C 2 s( 2.39%)p35.66( 85.33%)d 5.13( 12.27%) 77. (0.00800) RY*( 1) C 3 s( 0.41%)p99.99( 92.82%)d16.36( 6.77%) -0.0000 0.0086 0.0617 -0.0140 -0.0073 0.0071 0.1088 0.0830 -0.0165 0.0250 -0.9428 0.0885 -0.0166 -0.0010 -0.1052 0.0090 -0.0189 0.0234 -0.0482 0.0103 -0.0488 -0.0281 0.0916 0.0309 -0.2273 0.0045 0.0220 78. (0.00289) RY*( 2) C 3 s( 2.66%)p34.49( 91.69%)d 2.13( 5.65%) -0.0000 0.0177 0.1611 -0.0117 -0.0128 -0.0255 -0.7484 0.1118 0.0953 0.0027 0.0398 0.0068 -0.0619 0.0219 -0.5708 -0.0036 -0.0518 -0.0301 -0.1027 0.1488 0.0315 0.0215 0.0359 0.0532 -0.1290 -0.0105 0.0256 79. (0.00141) RY*( 3) C 3 s( 13.27%)p 5.33( 70.66%)d 1.21( 16.08%) -0.0000 0.0119 0.3509 0.0965 0.0104 -0.0329 -0.4728 -0.2213 0.2361 0.0173 -0.1818 0.0015 -0.0167 -0.0081 0.5860 0.0031 -0.0114 -0.0641 0.3236 -0.1211 0.1069 -0.0303 -0.0444 -0.0194 0.1254 0.0417 -0.0715 80. (0.00066) RY*( 4) C 3 s( 23.20%)p 1.56( 36.29%)d 1.75( 40.51%) -0.0000 -0.0011 0.4774 0.0376 0.0517 -0.0036 0.3300 -0.3485 0.0262 0.0131 0.0464 0.1633 -0.0452 0.0199 -0.2968 -0.0042 -0.1108 -0.0839 0.2517 0.3840 0.2084 0.2049 -0.0599 -0.2060 -0.0005 0.1885 -0.1422 81. (0.00043) RY*( 5) C 3 s( 19.06%)p 0.46( 8.84%)d 3.78( 72.10%) 0.0000 -0.0022 0.4032 0.1674 -0.0021 -0.0064 0.1301 0.0313 -0.0725 -0.0031 0.1643 -0.1083 -0.0033 -0.0010 0.1426 -0.0067 -0.0778 0.1433 -0.0327 0.2283 -0.1468 -0.2689 0.2000 0.6161 -0.3431 -0.1210 0.0381 82. (0.00029) RY*( 6) C 3 s( 26.62%)p 0.91( 24.23%)d 1.85( 49.16%) -0.0000 0.0041 0.3847 -0.3437 -0.0041 -0.0152 -0.0382 -0.0350 -0.2546 0.0127 0.0472 0.3214 -0.2386 0.0025 0.0853 -0.0395 0.0552 0.5173 -0.3656 -0.2031 -0.0364 -0.0191 0.0214 -0.1636 0.1372 -0.0015 0.0354 83. (0.00018) RY*( 7) C 3 s( 8.08%)p 3.55( 28.69%)d 7.82( 63.23%) 0.0000 -0.0117 0.2618 -0.1036 0.0374 0.0114 0.1716 0.0497 0.2553 -0.0035 0.0397 -0.0201 0.0100 -0.0003 -0.2538 -0.3508 -0.0099 -0.1470 0.1453 -0.6412 -0.1071 0.2145 -0.1964 0.2615 -0.0282 -0.0896 0.0725 84. (0.00019) RY*( 8) C 3 s( 8.86%)p 2.33( 20.68%)d 7.95( 70.46%) -0.0000 0.0192 0.2550 -0.1259 0.0858 0.0154 0.0914 0.2889 0.1659 0.0152 0.0878 -0.0341 0.1643 0.0016 -0.0292 0.2136 0.0687 -0.3182 -0.1326 -0.2014 -0.0909 -0.4125 0.2927 -0.2312 -0.0281 0.4246 -0.2157 85. (0.00010) RY*( 9) C 3 s( 7.09%)p 9.56( 67.83%)d 3.53( 25.08%) -0.0000 -0.0047 0.2575 -0.0052 -0.0678 -0.0015 -0.0032 0.5849 -0.2202 0.0124 -0.0169 -0.4524 0.0037 0.0040 0.1751 -0.2262 -0.0272 0.0369 0.0415 0.2000 -0.0508 0.3041 -0.2226 -0.2346 -0.0358 0.0819 -0.0072 86. (0.00007) RY*(10) C 3 s( 56.57%)p 0.33( 18.46%)d 0.44( 24.97%) 87. (0.00005) RY*(11) C 3 s( 5.59%)p 4.23( 23.67%)d12.65( 70.74%) 88. (0.00003) RY*(12) C 3 s( 0.36%)p37.43( 13.55%)d99.99( 86.09%) 89. (0.00000) RY*(13) C 3 s( 96.19%)p 0.01( 1.08%)d 0.03( 2.73%) 90. (0.00001) RY*(14) C 3 s( 0.66%)p54.47( 36.01%)d95.79( 63.33%) 91. (0.00001) RY*(15) C 3 s( 16.91%)p 2.99( 50.58%)d 1.92( 32.51%) 92. (0.00001) RY*(16) C 3 s( 2.53%)p32.95( 83.21%)d 5.65( 14.26%) 93. (0.00001) RY*(17) C 3 s( 2.02%)p29.48( 59.67%)d18.93( 38.31%) 94. (0.00000) RY*(18) C 3 s( 1.35%)p 4.73( 6.38%)d68.44( 92.27%) 95. (0.00001) RY*(19) C 3 s( 4.55%)p13.38( 60.83%)d 7.62( 34.63%) 96. (0.00001) RY*(20) C 3 s( 1.66%)p 6.28( 10.45%)d52.82( 87.89%) 97. (0.00000) RY*(21) C 3 s( 1.37%)p68.35( 93.75%)d 3.55( 4.87%) 98. (0.00000) RY*(22) C 3 s( 1.03%)p 0.83( 0.86%)d94.97( 98.11%) 99. (0.00783) RY*( 1) C 4 s( 0.42%)p99.99( 95.27%)d10.15( 4.30%) 0.0000 -0.0035 0.0564 -0.0322 -0.0018 -0.0208 0.9733 0.0154 0.0311 -0.0096 -0.0478 -0.0208 0.0172 0.0033 -0.0237 -0.0067 -0.0045 -0.0018 -0.1596 -0.0122 -0.0259 0.0352 -0.0673 0.0182 -0.0816 0.0606 -0.0173 100. (0.00471) RY*( 2) C 4 s( 0.96%)p91.11( 87.49%)d12.03( 11.55%) 0.0000 -0.0021 0.0976 0.0084 0.0027 -0.0052 0.0206 0.0029 -0.0051 0.0090 0.8914 -0.1018 -0.0271 -0.0073 0.2601 0.0291 0.0110 -0.1260 0.0562 -0.0537 0.0355 0.0181 0.0008 0.1275 -0.2262 0.1513 -0.0412 101. (0.00140) RY*( 3) C 4 s( 0.72%)p87.69( 63.19%)d50.07( 36.08%) -0.0000 0.0011 0.0184 0.0811 -0.0168 0.0050 -0.0387 -0.0933 -0.0212 -0.0138 -0.3681 -0.1588 0.2376 0.0010 0.6317 0.0687 -0.0097 -0.0357 0.0435 0.0378 0.0838 0.0640 -0.0134 0.4777 -0.3391 0.0348 0.0242 102. (0.00115) RY*( 4) C 4 s( 9.90%)p 3.96( 39.17%)d 5.15( 50.94%) -0.0000 0.0024 0.3135 -0.0028 0.0268 0.0007 0.0298 0.0195 -0.0766 0.0004 -0.0776 0.1999 -0.0942 -0.0041 0.5675 0.0411 0.0772 -0.1940 -0.0961 -0.0211 0.2331 -0.0708 0.1039 -0.5087 0.3406 0.1301 -0.0131 103. (0.00083) RY*( 5) C 4 s( 10.52%)p 1.94( 20.36%)d 6.57( 69.12%) -0.0000 0.0082 0.2956 0.1334 0.0001 -0.0005 0.0205 0.1481 -0.1792 -0.0062 -0.1461 -0.1297 0.1896 0.0037 -0.2354 0.0039 -0.1399 -0.5811 0.4592 -0.1503 -0.1716 -0.0622 0.0458 -0.0805 -0.1228 0.1921 -0.1619 104. (0.00055) RY*( 6) C 4 s( 56.25%)p 0.15( 8.65%)d 0.62( 35.10%) -0.0000 0.0089 0.7497 -0.0193 0.0006 0.0077 -0.1231 0.0098 0.1851 -0.0031 -0.0442 -0.0116 0.0741 -0.0029 -0.1619 0.0490 0.0266 0.4017 -0.1359 0.0751 -0.0479 0.2565 -0.1061 0.0184 -0.1190 0.2414 -0.1159 105. (0.00048) RY*( 7) C 4 s( 0.26%)p30.22( 7.84%)d99.99( 91.90%) 0.0000 -0.0064 0.0491 -0.0056 -0.0107 -0.0011 -0.0031 0.1090 0.0372 0.0014 -0.0016 -0.1581 -0.0667 -0.0100 -0.0307 -0.1831 0.0335 -0.1771 -0.2242 0.2237 -0.0098 0.3756 0.7174 -0.0230 -0.1166 -0.2911 -0.1804 106. (0.00038) RY*( 8) C 4 s( 7.02%)p 0.94( 6.57%)d12.31( 86.41%) 0.0000 -0.0009 0.0060 0.2640 -0.0208 -0.0050 0.0109 -0.1072 -0.0049 0.0059 0.0145 -0.0909 -0.0647 -0.0065 -0.1668 -0.1158 0.0081 -0.2026 0.0263 0.7468 0.3946 -0.0193 -0.1698 0.0304 0.0254 0.1952 0.2002 107. (0.00017) RY*( 9) C 4 s( 20.26%)p 0.76( 15.43%)d 3.17( 64.31%) 0.0000 -0.0200 0.3895 -0.1463 -0.1705 -0.0054 0.0074 0.0193 -0.0936 -0.0005 0.0178 -0.3114 -0.1580 -0.0012 0.0011 0.1183 0.0944 -0.0850 -0.0435 0.0710 -0.0310 -0.3869 -0.1531 0.0148 -0.0589 -0.6358 0.2168 108. (0.00010) RY*(10) C 4 s( 3.92%)p 4.31( 16.90%)d20.17( 79.17%) 109. (0.00008) RY*(11) C 4 s( 23.32%)p 2.75( 64.22%)d 0.53( 12.46%) 110. (0.00006) RY*(12) C 4 s( 9.66%)p 2.57( 24.85%)d 6.78( 65.48%) 111. (0.00005) RY*(13) C 4 s( 31.57%)p 1.50( 47.23%)d 0.67( 21.20%) 112. (0.00005) RY*(14) C 4 s( 0.98%)p72.27( 71.12%)d28.34( 27.89%) 113. (0.00003) RY*(15) C 4 s( 1.99%)p37.19( 74.13%)d11.98( 23.87%) 114. (0.00001) RY*(16) C 4 s( 0.52%)p54.27( 28.10%)d99.99( 71.39%) 115. (0.00002) RY*(17) C 4 s( 0.73%)p86.92( 63.66%)d48.61( 35.60%) 116. (0.00000) RY*(18) C 4 s( 93.43%)p 0.05( 4.43%)d 0.02( 2.14%) 117. (0.00000) RY*(19) C 4 s( 0.88%)p99.99( 95.13%)d 4.52( 3.99%) 118. (0.00000) RY*(20) C 4 s( 0.91%)p 3.84( 3.48%)d99.99( 95.61%) 119. (0.00001) RY*(21) C 4 s( 17.31%)p 3.45( 59.62%)d 1.33( 23.07%) 120. (0.00000) RY*(22) C 4 s( 8.55%)p 0.38( 3.26%)d10.31( 88.19%) 121. (0.00636) RY*( 1) C 5 s( 0.07%)p99.99( 91.64%)d99.99( 8.29%) -0.0000 0.0199 0.0155 0.0054 -0.0042 0.0046 -0.3116 -0.0384 0.0145 0.0286 -0.8962 0.0670 -0.0185 -0.0024 0.0875 -0.0343 -0.0000 -0.0471 0.1183 0.0098 -0.0609 0.0104 -0.0231 0.0641 -0.2403 -0.0030 -0.0200 122. (0.00208) RY*( 2) C 5 s( 0.07%)p99.99( 95.55%)d62.22( 4.38%) -0.0000 -0.0112 -0.0049 -0.0165 0.0167 -0.0344 -0.8850 0.1827 0.1416 0.0040 0.2438 -0.0292 0.0320 -0.0072 -0.2355 0.0193 0.0206 0.0496 -0.1207 -0.0884 0.0306 0.0426 -0.0381 -0.0858 0.0216 0.0723 -0.0411 123. (0.00091) RY*( 3) C 5 s( 2.26%)p33.30( 75.41%)d 9.86( 22.33%) 0.0000 0.0008 0.1488 0.0192 0.0110 -0.0030 0.1677 -0.0148 -0.0099 0.0033 -0.0624 -0.0573 -0.0248 0.0106 -0.8245 -0.1764 -0.0825 -0.0940 0.0571 0.0853 -0.0740 0.3674 -0.1238 0.1783 -0.1150 -0.0497 -0.0245 124. (0.00084) RY*( 4) C 5 s( 50.15%)p 0.25( 12.61%)d 0.74( 37.25%) -0.0000 0.0063 0.7066 -0.0070 0.0457 0.0095 -0.0735 0.0514 -0.0947 0.0111 0.1986 0.0411 -0.0718 -0.0047 0.2428 0.0532 0.0268 -0.1411 0.0422 0.0558 -0.0392 -0.0268 -0.0432 0.4495 -0.3236 0.1526 -0.1161 125. (0.00061) RY*( 5) C 5 s( 8.02%)p 5.24( 42.01%)d 6.23( 49.97%) -0.0000 0.0078 0.2821 0.0209 0.0069 0.0183 0.1333 0.4735 -0.3556 0.0107 -0.2039 0.0071 0.0416 0.0043 -0.0053 0.0317 -0.0828 0.3128 -0.5137 -0.1666 0.1243 0.1202 -0.1151 -0.2260 0.1095 0.0521 -0.0366 126. (0.00041) RY*( 6) C 5 s( 2.15%)p 2.79( 6.02%)d42.62( 91.83%) -0.0000 0.0034 0.1254 -0.0762 0.0006 0.0065 0.0120 0.0305 0.1130 0.0036 -0.0259 0.1341 -0.0912 -0.0074 -0.0813 0.0650 -0.0917 0.0624 0.1131 0.6421 0.5143 -0.0954 -0.0351 -0.2846 -0.0611 0.3069 0.1885 127. (0.00026) RY*( 7) C 5 s( 18.23%)p 1.30( 23.63%)d 3.19( 58.14%) -0.0000 0.0095 0.3267 -0.2727 -0.0339 0.0162 0.0595 0.0853 0.2068 0.0113 -0.0224 0.2789 -0.2512 0.0020 0.0126 -0.1136 0.1668 -0.3804 0.1701 -0.2111 -0.1984 0.0910 -0.0208 -0.5158 0.2140 0.0045 -0.0573 128. (0.00018) RY*( 8) C 5 s( 17.20%)p 2.43( 41.76%)d 2.39( 41.04%) -0.0000 -0.0132 -0.0502 0.4076 -0.0560 0.0134 0.0466 0.4226 0.1885 -0.0126 -0.0471 -0.0327 -0.3687 0.0054 -0.0965 0.2195 0.0650 -0.3571 -0.1586 0.0930 0.0672 -0.2829 0.0683 0.1204 0.0029 -0.3615 0.1212 129. (0.00011) RY*( 9) C 5 s( 0.48%)p42.75( 20.57%)d99.99( 78.95%) 0.0000 0.0175 -0.0025 -0.0087 0.0665 0.0009 0.1158 -0.0963 0.1296 0.0080 -0.0732 0.0828 -0.1122 0.0036 -0.2704 0.2509 -0.0722 0.0437 0.0801 -0.5634 0.3716 -0.2995 0.2352 0.0908 -0.0431 0.3715 -0.1804 130. (0.00007) RY*(10) C 5 s( 40.22%)p 1.12( 45.02%)d 0.37( 14.76%) 131. (0.00005) RY*(11) C 5 s( 33.20%)p 1.73( 57.44%)d 0.28( 9.36%) 132. (0.00005) RY*(12) C 5 s( 10.34%)p 3.39( 35.04%)d 5.28( 54.61%) 133. (0.00001) RY*(13) C 5 s( 1.99%)p20.26( 40.26%)d29.06( 57.75%) 134. (0.00002) RY*(14) C 5 s( 8.59%)p 7.38( 63.39%)d 3.26( 28.02%) 135. (0.00002) RY*(15) C 5 s( 4.13%)p 3.26( 13.45%)d19.97( 82.43%) 136. (0.00000) RY*(16) C 5 s( 89.71%)p 0.07( 6.66%)d 0.04( 3.63%) 137. (0.00000) RY*(17) C 5 s( 1.03%)p37.58( 38.86%)d58.13( 60.11%) 138. (0.00000) RY*(18) C 5 s( 0.06%)p56.16( 3.30%)d99.99( 96.64%) 139. (0.00000) RY*(19) C 5 s( 1.85%)p39.39( 72.76%)d13.75( 25.40%) 140. (0.00000) RY*(20) C 5 s( 9.28%)p 2.43( 22.57%)d 7.34( 68.14%) 141. (0.00000) RY*(21) C 5 s( 0.21%)p99.99( 90.51%)d44.88( 9.28%) 142. (0.00000) RY*(22) C 5 s( 0.88%)p 1.94( 1.71%)d99.99( 97.41%) 143. (0.00650) RY*( 1) C 6 s( 0.23%)p99.99( 89.46%)d45.61( 10.31%) 0.0000 -0.0217 0.0373 -0.0192 0.0059 0.0249 -0.6735 -0.0602 -0.0402 -0.0192 0.6131 0.0354 0.0085 0.0084 -0.2389 -0.0200 -0.0094 -0.1018 0.2892 0.0072 -0.0516 -0.0103 0.0497 0.0075 -0.0359 0.0417 -0.0275 144. (0.00220) RY*( 2) C 6 s( 0.11%)p99.99( 99.59%)d 2.87( 0.31%) -0.0000 -0.0005 0.0316 -0.0014 -0.0083 -0.0318 -0.6379 -0.0816 0.1498 -0.0363 -0.7204 -0.0888 0.1735 -0.0002 -0.0221 0.0003 -0.0001 -0.0098 0.0191 -0.0028 -0.0072 0.0088 -0.0074 0.0368 -0.0281 0.0144 -0.0081 145. (0.00089) RY*( 3) C 6 s( 2.92%)p25.90( 75.70%)d 7.32( 21.38%) -0.0000 0.0014 0.1698 -0.0158 0.0124 -0.0039 0.1551 -0.0543 0.0305 0.0059 -0.1057 0.0210 -0.0436 0.0131 -0.8195 0.1874 -0.0933 -0.0058 -0.0263 -0.2902 0.1331 0.2656 -0.1054 0.0138 0.0144 -0.1617 0.0544 146. (0.00069) RY*( 4) C 6 s( 46.51%)p 0.24( 11.01%)d 0.91( 42.49%) -0.0000 0.0074 0.6744 -0.1007 0.0071 -0.0056 -0.1165 -0.1369 0.0174 0.0094 0.1033 -0.1462 -0.1434 -0.0053 0.1407 -0.0505 0.0482 0.4737 -0.2746 -0.0744 0.0977 0.0552 -0.0187 -0.1695 0.2304 0.1284 -0.0910 147. (0.00056) RY*( 5) C 6 s( 3.40%)p11.91( 40.53%)d16.48( 56.07%) -0.0000 0.0019 0.1626 -0.0855 -0.0166 -0.0028 -0.0489 0.3599 0.2104 -0.0024 0.0773 0.4324 0.1881 -0.0007 0.0189 -0.0093 0.0159 0.2368 -0.2310 0.0137 -0.0799 0.0877 -0.1513 0.2841 -0.5759 0.0363 -0.0203 148. (0.00039) RY*( 6) C 6 s( 0.38%)p 2.30( 0.88%)d99.99( 98.74%) -0.0000 -0.0003 0.0498 0.0368 -0.0003 0.0019 0.0082 -0.0074 0.0021 0.0005 0.0033 -0.0288 -0.0258 -0.0104 0.0125 -0.0745 0.0369 -0.0059 0.0459 -0.4998 -0.3814 -0.5247 -0.4857 0.2296 0.1549 -0.0407 0.0194 149. (0.00019) RY*( 7) C 6 s( 60.13%)p 0.18( 10.82%)d 0.48( 29.06%) -0.0000 -0.0015 0.5025 0.5897 -0.0311 -0.0088 0.1319 -0.0248 0.2033 0.0097 -0.0817 0.0861 -0.1561 -0.0039 0.0699 -0.0086 0.0720 -0.1932 0.4286 0.1199 -0.0641 -0.0300 0.1115 0.0684 -0.1373 -0.1190 -0.0055 150. (0.00011) RY*( 8) C 6 s( 23.35%)p 0.22( 5.03%)d 3.07( 71.62%) 0.0000 -0.0208 -0.2752 0.3949 0.0367 0.0189 -0.1093 -0.0201 -0.1674 -0.0226 0.0091 0.0735 -0.0287 0.0075 -0.0361 -0.0264 -0.0262 0.6318 0.0051 0.0456 -0.0681 -0.0548 0.0413 -0.1296 -0.0091 -0.5148 0.1542 151. (0.00006) RY*( 9) C 6 s( 17.69%)p 2.26( 39.93%)d 2.40( 42.38%) 152. (0.00004) RY*(10) C 6 s( 5.45%)p11.68( 63.62%)d 5.68( 30.93%) 153. (0.00004) RY*(11) C 6 s( 3.29%)p12.79( 42.11%)d16.58( 54.60%) 154. (0.00002) RY*(12) C 6 s( 2.70%)p18.09( 48.92%)d17.89( 48.38%) 155. (0.00000) RY*(13) C 6 s( 96.75%)p 0.03( 2.59%)d 0.01( 0.66%) 156. (0.00000) RY*(14) C 6 s( 24.22%)p 1.14( 27.61%)d 1.99( 48.17%) 157. (0.00000) RY*(15) C 6 s( 1.97%)p10.04( 19.75%)d39.81( 78.29%) 158. (0.00001) RY*(16) C 6 s( 0.44%)p10.97( 4.81%)d99.99( 94.75%) 159. (0.00000) RY*(17) C 6 s( 2.88%)p17.89( 51.59%)d15.79( 45.52%) 160. (0.00000) RY*(18) C 6 s( 0.03%)p57.84( 1.81%)d99.99( 98.15%) 161. (0.00000) RY*(19) C 6 s( 4.18%)p16.04( 67.02%)d 6.89( 28.80%) 162. (0.00000) RY*(20) C 6 s( 0.92%)p99.99( 94.93%)d 4.51( 4.15%) 163. (0.00000) RY*(21) C 6 s( 0.39%)p99.99( 99.22%)d 1.01( 0.39%) 164. (0.00000) RY*(22) C 6 s( 2.20%)p 1.48( 3.25%)d42.94( 94.55%) 165. (0.00643) RY*( 1) C 7 s( 0.91%)p98.19( 89.70%)d10.27( 9.39%) 0.0000 -0.0210 0.0867 -0.0318 0.0127 0.0284 -0.8730 0.0831 -0.0360 0.0102 -0.3344 0.0162 -0.0071 0.0039 -0.1160 0.0108 -0.0068 0.0448 -0.1806 -0.0132 -0.0061 0.0338 -0.0804 0.0551 -0.2165 0.0377 -0.0098 166. (0.00217) RY*( 2) C 7 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) -0.0000 -0.0000 0.0018 -0.0009 0.0006 0.0151 0.3080 -0.0355 -0.0742 -0.0455 -0.8821 0.1077 0.2213 0.0115 0.2217 -0.0255 -0.0541 0.0407 -0.0275 -0.0127 0.0110 -0.0014 -0.0030 -0.0335 0.0262 -0.0021 0.0025 167. (0.00114) RY*( 3) C 7 s( 0.15%)p99.99( 82.65%)d99.99( 17.19%) -0.0000 0.0004 0.0376 -0.0104 0.0031 -0.0036 0.1711 0.0341 0.0252 0.0016 -0.1600 -0.0604 -0.0275 0.0145 -0.8518 -0.1688 -0.1060 -0.0568 0.0091 -0.3445 0.1242 -0.1181 0.0791 0.0667 -0.0198 -0.0954 0.0189 168. (0.00070) RY*( 4) C 7 s( 45.95%)p 0.11( 4.83%)d 1.07( 49.23%) -0.0000 0.0076 0.6691 -0.1076 0.0124 -0.0103 -0.1000 0.0292 0.1073 -0.0050 -0.0194 -0.1145 0.0956 -0.0020 0.0287 0.0463 0.0129 -0.3109 0.1635 -0.0485 0.0711 -0.1093 0.0585 -0.4469 0.3544 0.1077 -0.0959 169. (0.00065) RY*( 5) C 7 s( 1.46%)p34.40( 50.22%)d33.10( 48.32%) -0.0000 0.0012 0.1204 -0.0092 0.0052 -0.0028 -0.0177 -0.2055 0.1058 0.0036 -0.0427 0.5990 -0.2477 -0.0013 -0.0042 -0.1505 0.0622 -0.3051 0.4938 0.0576 -0.1392 -0.0342 0.0410 0.1193 -0.3219 0.0267 -0.0461 170. (0.00036) RY*( 6) C 7 s( 0.12%)p 1.54( 0.19%)d99.99( 99.69%) 0.0000 -0.0009 0.0104 0.0304 0.0140 -0.0014 0.0033 -0.0049 -0.0046 0.0019 0.0030 0.0115 0.0101 0.0077 -0.0336 -0.0179 -0.0090 0.1725 0.1486 0.1815 0.1787 -0.6493 -0.5603 0.0768 0.0538 0.2550 0.2661 171. (0.00018) RY*( 7) C 7 s( 60.41%)p 0.18( 10.89%)d 0.47( 28.70%) -0.0000 -0.0008 0.5435 0.5551 -0.0242 -0.0143 0.1760 0.1222 0.2063 -0.0050 0.0749 0.0651 0.0932 -0.0025 0.0260 0.0103 0.0298 0.1379 -0.3066 0.0341 -0.0230 0.0371 -0.1020 0.1563 -0.3481 -0.1215 0.0094 172. (0.00012) RY*( 8) C 7 s( 33.51%)p 0.09( 2.94%)d 1.90( 63.55%) 0.0000 -0.0198 -0.3225 0.4775 0.0514 0.0279 -0.1012 0.0497 -0.0971 0.0108 -0.0176 0.0667 0.0261 0.0036 -0.0185 0.0014 -0.0246 -0.3724 -0.0727 0.1376 -0.0436 -0.2817 0.0558 -0.4374 0.0160 -0.4250 0.1267 173. (0.00006) RY*( 9) C 7 s( 0.80%)p99.66( 79.69%)d24.40( 19.51%) 174. (0.00005) RY*(10) C 7 s( 12.63%)p 5.32( 67.22%)d 1.59( 20.14%) 175. (0.00003) RY*(11) C 7 s( 4.49%)p 2.03( 9.12%)d19.24( 86.39%) 176. (0.00002) RY*(12) C 7 s( 12.27%)p 3.31( 40.59%)d 3.84( 47.14%) 177. (0.00000) RY*(13) C 7 s( 93.97%)p 0.06( 5.39%)d 0.01( 0.65%) 178. (0.00000) RY*(14) C 7 s( 0.39%)p99.99( 72.32%)d70.19( 27.29%) 179. (0.00000) RY*(15) C 7 s( 0.08%)p99.99( 15.66%)d99.99( 84.26%) 180. (0.00000) RY*(16) C 7 s( 0.08%)p49.78( 4.13%)d99.99( 95.78%) 181. (0.00000) RY*(17) C 7 s( 32.05%)p 0.16( 5.23%)d 1.96( 62.73%) 182. (0.00000) RY*(18) C 7 s( 0.13%)p19.17( 2.43%)d99.99( 97.44%) 183. (0.00000) RY*(19) C 7 s( 0.49%)p99.99( 56.31%)d88.42( 43.20%) 184. (0.00000) RY*(20) C 7 s( 0.10%)p99.99( 99.05%)d 8.08( 0.84%) 185. (0.00000) RY*(21) C 7 s( 0.07%)p99.99( 98.52%)d20.26( 1.41%) 186. (0.00000) RY*(22) C 7 s( 0.06%)p59.49( 3.52%)d99.99( 96.42%) 187. (0.00651) RY*( 1) C 8 s( 0.36%)p99.99( 90.36%)d26.09( 9.28%) -0.0000 0.0213 -0.0171 0.0530 -0.0002 -0.0106 0.1219 0.0671 0.0393 -0.0315 0.9245 0.0385 0.0326 0.0039 -0.1560 0.0021 0.0008 0.0055 0.0756 0.0349 -0.0780 0.0049 -0.0344 0.0717 -0.2684 -0.0365 0.0065 188. (0.00216) RY*( 2) C 8 s( 0.15%)p99.99( 99.76%)d 0.63( 0.09%) 0.0000 -0.0011 0.0325 -0.0188 -0.0082 -0.0448 -0.9253 -0.1621 0.2000 0.0088 0.0900 0.0377 -0.0309 -0.0103 -0.2418 -0.0441 0.0460 0.0080 0.0029 -0.0060 0.0027 0.0067 0.0008 0.0105 0.0147 0.0182 -0.0104 189. (0.00092) RY*( 3) C 8 s( 1.13%)p69.20( 78.16%)d18.33( 20.71%) -0.0000 0.0010 0.1060 -0.0073 0.0023 -0.0006 0.1982 -0.0705 -0.0025 -0.0004 -0.1725 0.0455 0.0223 0.0128 -0.8082 0.2093 -0.0885 0.0615 0.0185 -0.0165 0.0754 -0.3652 0.1572 0.1255 -0.0783 0.1260 -0.0338 190. (0.00073) RY*( 4) C 8 s( 54.11%)p 0.12( 6.56%)d 0.73( 39.33%) -0.0000 0.0080 0.7347 -0.0264 0.0244 0.0011 -0.0159 -0.0488 -0.0388 -0.0144 -0.0984 0.0180 0.1767 0.0005 0.1200 -0.0668 -0.0343 -0.2021 0.2171 0.1251 -0.0573 0.1474 -0.0845 0.4031 -0.2671 0.1168 -0.1000 191. (0.00046) RY*( 5) C 8 s( 11.95%)p 2.27( 27.14%)d 5.10( 60.91%) -0.0000 -0.0018 0.1309 0.3183 0.0320 0.0024 0.0110 -0.3687 -0.3170 -0.0081 0.1301 0.0134 0.0793 0.0028 -0.0145 -0.0805 -0.0685 -0.1576 0.5088 -0.0182 -0.0327 -0.0835 0.1837 -0.2880 0.4426 -0.0641 -0.0153 192. (0.00040) RY*( 6) C 8 s( 0.21%)p 3.34( 0.72%)d99.99( 99.07%) -0.0000 0.0022 0.0431 -0.0155 -0.0069 -0.0023 0.0086 0.0176 -0.0317 -0.0006 -0.0042 -0.0007 0.0124 0.0072 -0.0449 0.0044 0.0593 -0.1552 -0.1478 -0.7395 -0.4850 0.0308 0.1046 0.1523 0.0649 -0.2351 -0.2611 193. (0.00014) RY*( 7) C 8 s( 10.50%)p 1.27( 13.39%)d 7.25( 76.11%) -0.0000 0.0216 0.2753 -0.1519 0.0754 -0.0070 -0.0097 0.3395 0.0525 -0.0279 0.0442 0.0600 0.0462 0.0026 -0.0461 -0.0357 -0.0619 0.2240 0.0872 -0.2587 0.0203 0.1106 -0.0786 -0.5755 0.0148 0.4896 -0.2154 194. (0.00009) RY*( 8) C 8 s( 28.47%)p 1.32( 37.71%)d 1.19( 33.82%) 195. (0.00008) RY*( 9) C 8 s( 28.72%)p 1.48( 42.53%)d 1.00( 28.75%) 196. (0.00004) RY*(10) C 8 s( 3.90%)p15.59( 60.72%)d 9.08( 35.38%) 197. (0.00004) RY*(11) C 8 s( 2.48%)p17.62( 43.72%)d21.69( 53.80%) 198. (0.00003) RY*(12) C 8 s( 24.26%)p 2.07( 50.20%)d 1.05( 25.54%) 199. (0.00001) RY*(13) C 8 s( 12.04%)p 2.10( 25.28%)d 5.21( 62.69%) 200. (0.00001) RY*(14) C 8 s( 15.83%)p 4.47( 70.76%)d 0.85( 13.41%) 201. (0.00000) RY*(15) C 8 s( 88.28%)p 0.02( 2.16%)d 0.11( 9.56%) 202. (0.00000) RY*(16) C 8 s( 3.69%)p 5.97( 22.02%)d20.13( 74.29%) 203. (0.00001) RY*(17) C 8 s( 0.69%)p28.74( 19.82%)d99.99( 79.49%) 204. (0.00000) RY*(18) C 8 s( 0.25%)p36.34( 9.04%)d99.99( 90.72%) 205. (0.00000) RY*(19) C 8 s( 2.29%)p31.10( 71.16%)d11.61( 26.56%) 206. (0.00000) RY*(20) C 8 s( 0.38%)p99.99( 91.53%)d21.23( 8.09%) 207. (0.00001) RY*(21) C 8 s( 6.65%)p 4.60( 30.60%)d 9.44( 62.75%) 208. (0.00000) RY*(22) C 8 s( 3.79%)p 1.81( 6.84%)d23.61( 89.38%) 209. (0.00586) RY*( 1) C 9 s( 0.66%)p99.99( 91.02%)d12.60( 8.32%) 0.0000 -0.0210 -0.0256 0.0742 -0.0028 -0.0193 0.7210 -0.0087 0.0123 0.0148 -0.5574 0.0948 -0.0293 -0.0056 0.2624 -0.0064 0.0047 -0.0509 0.2591 -0.0097 -0.0555 0.0089 0.0314 0.0392 -0.0754 0.0330 -0.0301 210. (0.00211) RY*( 2) C 9 s( 0.43%)p99.99( 96.95%)d 6.14( 2.62%) 0.0000 0.0117 0.0566 0.0210 -0.0222 0.0194 0.6295 -0.0711 -0.1118 0.0262 0.7323 -0.0475 -0.1025 0.0019 -0.0695 -0.0276 -0.0107 0.1155 -0.0525 0.0005 0.0330 0.0263 0.0176 0.0382 0.0435 -0.0605 0.0319 211. (0.00107) RY*( 3) C 9 s( 7.78%)p 9.50( 73.89%)d 2.36( 18.33%) 0.0000 -0.0031 0.2502 -0.1230 0.0059 -0.0085 0.1412 0.0409 0.0297 0.0026 -0.1733 -0.0271 -0.0017 0.0090 -0.7718 -0.2950 -0.0525 -0.0650 0.0427 0.2191 -0.1409 -0.2921 0.0457 -0.0494 0.0247 0.1358 -0.0228 212. (0.00091) RY*( 4) C 9 s( 50.45%)p 0.24( 11.91%)d 0.75( 37.64%) 0.0000 -0.0053 0.7005 -0.1166 -0.0148 -0.0125 -0.1121 -0.0948 0.0601 0.0011 0.1525 0.1526 -0.0545 -0.0010 0.2060 0.0242 0.0349 -0.4571 0.3114 0.0968 0.0017 0.0772 0.0902 0.1565 -0.1375 -0.0518 0.0302 213. (0.00055) RY*( 5) C 9 s( 10.90%)p 3.58( 39.04%)d 4.59( 50.06%) 0.0000 -0.0036 0.3176 -0.0878 0.0211 -0.0165 0.0669 -0.3851 0.2878 0.0033 -0.0946 -0.1926 0.3094 -0.0008 0.1114 -0.0160 0.0037 0.1756 -0.1004 -0.1338 0.1435 -0.0198 0.0918 -0.3262 0.5504 -0.0449 0.0324 214. (0.00041) RY*( 6) C 9 s( 5.71%)p 0.91( 5.21%)d15.61( 89.09%) 0.0000 -0.0021 0.2302 0.0624 -0.0134 -0.0176 0.0143 0.0502 -0.0308 0.0011 -0.1531 0.0645 -0.0582 0.0041 -0.0876 0.0034 -0.0969 0.3769 -0.2487 0.3968 0.3440 0.5355 0.2721 -0.0132 -0.2219 -0.0303 0.0109 215. (0.00034) RY*( 7) C 9 s( 16.07%)p 0.95( 15.31%)d 4.27( 68.63%) 0.0000 -0.0097 0.3994 -0.0071 -0.0319 -0.0213 -0.0384 0.1509 -0.1184 0.0010 -0.0973 0.0109 -0.0459 -0.0063 0.1992 -0.2369 0.0829 0.5059 -0.2384 -0.1769 -0.2638 -0.2395 -0.2428 0.3581 -0.0444 -0.1509 0.0575 216. (0.00019) RY*( 8) C 9 s( 1.57%)p24.72( 38.85%)d37.92( 59.58%) -0.0000 0.0197 0.0719 0.0798 0.0615 -0.0077 0.0218 -0.3614 0.1933 -0.0135 -0.0744 -0.0662 -0.2596 -0.0015 -0.2332 0.2930 0.0471 0.0032 -0.1255 -0.3053 0.1119 0.1752 -0.2264 0.4214 -0.0105 0.4277 -0.1783 217. (0.00012) RY*( 9) C 9 s( 14.83%)p 1.45( 21.56%)d 4.29( 63.62%) -0.0000 -0.0084 -0.0729 0.3764 0.0344 -0.0067 -0.1211 -0.2757 0.0278 -0.0081 0.0359 -0.1754 -0.2428 -0.0089 0.1274 0.1064 0.0733 0.1691 0.1915 0.5514 -0.3258 -0.1701 0.2020 0.1700 0.2341 0.0339 -0.0781 218. (0.00013) RY*(10) C 9 s( 21.53%)p 2.35( 50.54%)d 1.30( 27.93%) 0.0000 -0.0118 0.0983 0.4432 -0.0952 -0.0033 0.0060 0.0040 0.2164 0.0109 0.0082 0.3467 0.1659 -0.0084 -0.2891 0.4746 -0.0417 0.1501 0.1397 -0.1369 -0.0379 -0.1231 -0.0664 -0.0876 -0.1228 -0.3987 0.1260 219. (0.00006) RY*(11) C 9 s( 23.25%)p 1.98( 46.09%)d 1.32( 30.66%) 220. (0.00004) RY*(12) C 9 s( 4.11%)p 5.53( 22.70%)d17.82( 73.19%) 221. (0.00004) RY*(13) C 9 s( 4.13%)p 9.22( 38.03%)d14.02( 57.84%) 222. (0.00001) RY*(14) C 9 s( 5.65%)p13.58( 76.74%)d 3.12( 17.61%) 223. (0.00001) RY*(15) C 9 s( 13.27%)p 4.97( 65.91%)d 1.57( 20.82%) 224. (0.00000) RY*(16) C 9 s( 0.14%)p24.03( 3.44%)d99.99( 96.41%) 225. (0.00001) RY*(17) C 9 s( 22.55%)p 0.93( 21.05%)d 2.50( 56.40%) 226. (0.00000) RY*(18) C 9 s( 0.36%)p 9.80( 3.48%)d99.99( 96.16%) 227. (0.00000) RY*(19) C 9 s( 93.78%)p 0.05( 4.42%)d 0.02( 1.80%) 228. (0.00000) RY*(20) C 9 s( 0.46%)p99.99( 96.60%)d 6.42( 2.94%) 229. (0.00001) RY*(21) C 9 s( 1.87%)p39.81( 74.54%)d12.60( 23.59%) 230. (0.00000) RY*(22) C 9 s( 0.67%)p 4.32( 2.88%)d99.99( 96.45%) 231. (0.00137) RY*( 1) H 10 s( 99.20%)p 0.01( 0.80%) 0.0017 0.9960 0.0033 -0.0605 0.0004 -0.0659 232. (0.00025) RY*( 2) H 10 s( 62.38%)p 0.60( 37.62%) 0.0021 -0.0407 0.7888 0.0385 0.0365 -0.6110 233. (0.00018) RY*( 3) H 10 s( 30.14%)p 2.32( 69.86%) 0.0029 0.0212 0.5486 -0.3810 0.2572 0.6981 234. (0.00006) RY*( 4) H 10 s( 4.85%)p19.64( 95.15%) 235. (0.00004) RY*( 5) H 10 s( 3.46%)p27.88( 96.54%) 236. (0.00059) RY*( 1) H 11 s( 99.38%)p 0.01( 0.62%) 0.0023 0.9969 0.0018 0.0470 0.0632 -0.0015 237. (0.00020) RY*( 2) H 11 s( 0.07%)p99.99( 99.93%) 0.0002 0.0006 0.0268 0.2041 -0.1839 -0.9611 238. (0.00015) RY*( 3) H 11 s( 96.59%)p 0.04( 3.41%) 0.0030 -0.0144 0.9827 0.0214 0.1835 -0.0032 239. (0.00005) RY*( 4) H 11 s( 0.69%)p99.99( 99.31%) 240. (0.00004) RY*( 5) H 11 s( 3.32%)p29.13( 96.68%) 241. (0.00050) RY*( 1) H 12 s( 98.12%)p 0.02( 1.88%) 0.0032 0.9905 0.0099 0.1293 0.0419 0.0172 242. (0.00021) RY*( 2) H 12 s( 0.07%)p99.99( 99.93%) 0.0000 -0.0014 0.0270 0.1967 -0.1828 -0.9629 243. (0.00016) RY*( 3) H 12 s( 94.81%)p 0.05( 5.19%) 0.0038 -0.0409 0.9728 0.2032 0.0892 0.0519 244. (0.00005) RY*( 4) H 12 s( 0.01%)p 1.00( 99.99%) 245. (0.00003) RY*( 5) H 12 s( 7.03%)p13.23( 92.97%) 246. (0.00056) RY*( 1) H 13 s( 98.90%)p 0.01( 1.10%) -0.0027 0.9945 -0.0072 -0.0911 0.0441 -0.0274 247. (0.00020) RY*( 2) H 13 s( 0.01%)p99.99( 99.99%) 0.0002 0.0030 0.0108 -0.1845 0.1556 0.9704 248. (0.00016) RY*( 3) H 13 s( 92.01%)p 0.09( 7.99%) 0.0048 0.0341 0.9586 0.1768 -0.2130 0.0570 249. (0.00005) RY*( 4) H 13 s( 4.56%)p20.91( 95.44%) 250. (0.00004) RY*( 5) H 13 s( 4.55%)p20.97( 95.45%) 251. (0.00074) RY*( 1) H 14 s( 99.70%)p 0.00( 0.30%) -0.0011 0.9985 0.0026 -0.0187 -0.0246 -0.0451 252. (0.00020) RY*( 2) H 14 s( 0.38%)p99.99( 99.62%) -0.0005 0.0447 0.0420 -0.1796 0.1868 0.9639 253. (0.00016) RY*( 3) H 14 s( 83.25%)p 0.20( 16.75%) 0.0078 -0.0104 0.9123 0.0061 -0.4072 0.0408 254. (0.00004) RY*( 4) H 14 s( 16.63%)p 5.01( 83.37%) 255. (0.00005) RY*( 5) H 14 s( 0.09%)p99.99( 99.91%) 256. (0.00073) RY*( 1) H 15 s( 99.68%)p 0.00( 0.32%) -0.0024 0.9984 -0.0015 0.0151 0.0482 0.0250 257. (0.00023) RY*( 2) H 15 s( 3.20%)p30.22( 96.80%) 0.0011 0.0095 0.1787 -0.0061 0.2976 -0.9377 258. (0.00011) RY*( 3) H 15 s( 83.02%)p 0.20( 16.98%) 0.0065 0.0207 0.9109 -0.1419 -0.3832 0.0531 259. (0.00007) RY*( 4) H 15 s( 3.49%)p27.62( 96.51%) 260. (0.00004) RY*( 5) H 15 s( 10.64%)p 8.40( 89.36%) 261. (0.00082) RY*( 1) H 16 s( 98.25%)p 0.02( 1.75%) -0.0028 0.9912 0.0010 0.1226 -0.0462 0.0183 262. (0.00021) RY*( 2) H 16 s( 0.71%)p99.99( 99.29%) 0.0002 -0.0376 0.0753 0.0183 -0.3953 0.9145 263. (0.00012) RY*( 3) H 16 s( 93.27%)p 0.07( 6.73%) 0.0038 -0.0007 0.9657 -0.0513 -0.1953 -0.1630 264. (0.00007) RY*( 4) H 16 s( 4.26%)p22.46( 95.74%) 265. (0.00004) RY*( 5) H 16 s( 3.55%)p27.14( 96.45%) 266. (0.00117) RY*( 1) H 17 s( 98.48%)p 0.02( 1.52%) -0.0031 0.9924 0.0020 -0.0079 -0.1112 -0.0526 267. (0.00015) RY*( 2) H 17 s( 50.13%)p 0.99( 49.87%) -0.0002 -0.0673 0.7048 0.2349 -0.6567 0.1108 268. (0.00012) RY*( 3) H 17 s( 13.37%)p 6.48( 86.63%) 0.0004 0.0676 0.3593 -0.5188 0.3124 0.7068 269. (0.00008) RY*( 4) H 17 s( 36.70%)p 1.72( 63.30%) 270. (0.00005) RY*( 5) H 17 s( 1.34%)p73.42( 98.66%) 271. (0.00104) RY*( 1) H 18 s( 96.08%)p 0.04( 3.92%) -0.0037 0.9802 0.0063 0.0416 -0.1916 -0.0271 272. (0.00014) RY*( 2) H 18 s( 65.58%)p 0.52( 34.42%) 0.0003 -0.0943 0.8043 -0.0594 -0.4102 -0.4152 273. (0.00011) RY*( 3) H 18 s( 0.06%)p99.99( 99.94%) -0.0008 -0.0121 0.0214 0.9448 0.1823 -0.2710 274. (0.00008) RY*( 4) H 18 s( 31.43%)p 2.18( 68.57%) 275. (0.00003) RY*( 5) H 18 s( 6.87%)p13.56( 93.13%) 276. (0.00084) RY*( 1) H 19 s( 94.87%)p 0.05( 5.13%) -0.0034 0.9740 0.0063 0.0954 -0.1388 -0.1514 277. (0.00012) RY*( 2) H 19 s( 42.11%)p 1.37( 57.89%) 0.0003 -0.1107 0.6394 0.0621 -0.7568 0.0476 278. (0.00009) RY*( 3) H 19 s( 0.63%)p99.99( 99.37%) 279. (0.00006) RY*( 4) H 19 s( 57.60%)p 0.74( 42.40%) 280. (0.00002) RY*( 5) H 19 s( 4.80%)p19.82( 95.20%) 281. (0.01380) BD*( 1) C 1 - C 2 ( 49.53%) 0.7038* C 1 s( 30.37%)p 2.29( 69.53%)d 0.00( 0.10%) -0.0003 -0.5505 -0.0262 -0.0008 0.0001 -0.1743 -0.0060 0.0030 -0.0002 0.7355 -0.0179 -0.0095 0.0024 0.3513 -0.0061 -0.0056 0.0009 0.0083 0.0010 0.0046 0.0000 -0.0205 0.0004 0.0206 -0.0008 0.0075 0.0001 ( 50.47%) -0.7104* C 2 s( 33.49%)p 1.98( 66.44%)d 0.00( 0.07%) 0.0000 -0.5786 0.0080 0.0026 0.0004 0.1452 -0.0313 0.0025 -0.0021 -0.7316 0.0126 0.0125 0.0034 -0.3267 0.0084 0.0059 0.0016 0.0015 0.0034 0.0022 0.0001 -0.0186 0.0025 0.0107 0.0065 0.0126 -0.0065 282. (0.00853) BD*( 1) C 1 - H 17 ( 39.40%) 0.6277* C 1 s( 24.19%)p 3.13( 75.73%)d 0.00( 0.08%) 0.0000 -0.4917 0.0088 0.0024 0.0001 -0.6935 -0.0132 0.0043 -0.0012 -0.3404 0.0092 -0.0002 0.0001 -0.4002 0.0036 -0.0051 0.0004 -0.0142 -0.0019 -0.0173 -0.0025 -0.0075 -0.0005 -0.0146 -0.0011 0.0071 -0.0007 ( 60.60%) -0.7785* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 -0.0002 0.0122 0.0059 0.0072 283. (0.01162) BD*( 1) C 1 - H 18 ( 39.59%) 0.6292* C 1 s( 22.72%)p 3.40( 77.18%)d 0.00( 0.10%) 0.0001 -0.4766 0.0086 -0.0004 -0.0000 0.2743 0.0007 0.0029 -0.0010 -0.5781 0.0071 -0.0028 0.0008 0.6017 0.0116 0.0025 0.0007 0.0108 -0.0004 -0.0129 0.0006 0.0230 0.0023 0.0069 0.0005 -0.0093 0.0006 ( 60.41%) -0.7772* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 0.0001 -0.0056 0.0104 -0.0096 284. (0.00896) BD*( 1) C 1 - H 19 ( 39.63%) 0.6296* C 1 s( 22.78%)p 3.39( 77.12%)d 0.00( 0.10%) -0.0001 0.4772 -0.0071 0.0017 0.0002 -0.6418 -0.0092 -0.0033 0.0014 -0.0795 -0.0125 0.0020 -0.0011 0.5939 0.0011 0.0062 -0.0008 0.0057 0.0001 -0.0272 0.0005 -0.0047 -0.0007 0.0129 0.0018 0.0030 0.0019 ( 60.37%) -0.7770* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0000 0.0109 0.0006 -0.0100 285. (0.01439) BD*( 1) C 2 - C 3 ( 50.57%) 0.7111* C 2 s( 39.38%)p 1.54( 60.50%)d 0.00( 0.11%) 0.0001 0.6273 -0.0173 0.0010 0.0003 0.6915 -0.0113 -0.0094 0.0032 -0.2432 0.0289 0.0025 0.0005 -0.2579 0.0107 -0.0001 -0.0006 -0.0146 -0.0034 -0.0115 -0.0007 0.0078 -0.0036 0.0195 0.0016 -0.0173 0.0032 ( 49.43%) -0.7031* C 3 s( 39.14%)p 1.55( 60.77%)d 0.00( 0.09%) 0.0001 0.6251 -0.0247 0.0007 -0.0006 -0.6769 0.0404 0.0059 -0.0013 0.3799 0.0130 -0.0057 0.0021 0.0581 -0.0040 -0.0041 0.0021 -0.0157 -0.0075 -0.0077 -0.0026 0.0086 -0.0028 0.0091 0.0033 -0.0183 0.0030 286. (0.08302) BD*( 2) C 2 - C 3 ( 51.25%) 0.7159* C 2 s( 0.47%)p99.99( 99.48%)d 0.10( 0.05%) 0.0002 0.0687 -0.0034 -0.0012 -0.0002 0.1193 -0.0017 -0.0010 0.0007 -0.4288 -0.0078 -0.0047 -0.0020 0.8921 0.0255 0.0126 0.0036 -0.0091 -0.0019 0.0157 0.0043 -0.0063 -0.0005 -0.0015 0.0012 -0.0095 -0.0004 ( 48.75%) -0.6982* C 3 s( 0.46%)p99.99( 99.51%)d 0.08( 0.04%) 0.0000 0.0676 -0.0041 -0.0008 -0.0002 -0.0406 0.0076 0.0007 -0.0004 -0.3279 -0.0115 -0.0068 -0.0000 0.9407 0.0222 0.0155 0.0035 0.0035 0.0019 -0.0153 -0.0040 0.0059 0.0037 0.0047 0.0006 0.0045 0.0031 287. (0.01620) BD*( 1) C 2 - H 16 ( 40.52%) 0.6366* C 2 s( 26.64%)p 2.75( 73.29%)d 0.00( 0.07%) -0.0004 0.5156 0.0236 0.0016 0.0001 -0.6954 -0.0113 -0.0029 0.0005 -0.4686 -0.0089 -0.0012 0.0011 -0.1718 -0.0024 0.0003 0.0009 0.0223 0.0036 0.0100 -0.0001 0.0035 0.0009 0.0027 0.0038 -0.0075 -0.0029 ( 59.48%) -0.7712* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0005 0.0142 0.0139 0.0055 288. (0.02800) BD*( 1) C 3 - C 4 ( 51.30%) 0.7163* C 3 s( 34.01%)p 1.94( 65.91%)d 0.00( 0.08%) 0.0001 0.5832 0.0013 -0.0000 0.0020 0.7331 -0.0149 -0.0150 -0.0036 0.3313 0.0131 -0.0074 0.0016 0.1054 0.0076 -0.0037 0.0006 0.0137 0.0058 0.0039 0.0027 0.0097 -0.0058 0.0094 0.0055 -0.0181 0.0033 ( 48.70%) -0.6978* C 4 s( 32.27%)p 2.10( 67.68%)d 0.00( 0.05%) -0.0000 0.5681 0.0009 -0.0015 -0.0003 -0.7609 -0.0132 0.0051 0.0026 -0.2946 0.0035 0.0023 0.0009 -0.1036 0.0031 0.0007 0.0004 0.0078 0.0095 0.0048 0.0014 -0.0012 0.0026 0.0055 0.0106 -0.0141 -0.0021 289. (0.01588) BD*( 1) C 3 - H 15 ( 40.07%) 0.6330* C 3 s( 26.35%)p 2.79( 73.59%)d 0.00( 0.06%) -0.0006 0.5128 0.0225 -0.0005 -0.0012 -0.0018 0.0058 -0.0001 -0.0005 -0.7978 -0.0129 -0.0013 0.0015 -0.3150 -0.0010 -0.0010 -0.0006 0.0002 0.0001 0.0023 -0.0005 0.0112 0.0045 -0.0177 -0.0066 -0.0067 -0.0003 ( 59.93%) -0.7741* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0005 0.0018 0.0186 0.0072 290. (0.02359) BD*( 1) C 4 - C 5 ( 49.01%) 0.7001* C 4 s( 33.47%)p 1.99( 66.45%)d 0.00( 0.08%) -0.0000 -0.5785 0.0021 0.0015 0.0002 -0.6018 -0.0093 0.0033 -0.0005 0.5104 -0.0165 -0.0025 0.0012 -0.2035 0.0042 0.0011 -0.0009 0.0115 0.0144 -0.0087 -0.0032 0.0068 0.0025 -0.0007 -0.0027 0.0171 0.0006 ( 50.99%) -0.7141* C 5 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.10%) -0.0001 -0.5978 0.0032 0.0007 -0.0014 0.6115 -0.0236 -0.0103 -0.0002 -0.4752 -0.0144 0.0104 -0.0030 0.2022 -0.0025 -0.0037 0.0004 0.0144 0.0106 -0.0101 -0.0013 0.0101 0.0004 0.0027 -0.0037 0.0220 -0.0034 291. (0.02608) BD*( 1) C 4 - C 9 ( 49.01%) 0.7001* C 4 s( 34.16%)p 1.93( 65.78%)d 0.00( 0.06%) 0.0000 -0.5845 0.0010 -0.0027 -0.0004 -0.1416 -0.0136 0.0009 0.0009 -0.7931 0.0092 0.0069 -0.0011 0.0916 -0.0071 -0.0009 0.0010 -0.0055 -0.0050 -0.0020 0.0026 0.0048 0.0027 0.0070 0.0147 0.0152 0.0027 ( 50.99%) -0.7140* C 9 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) -0.0001 -0.5970 -0.0030 -0.0038 -0.0010 0.1977 -0.0252 -0.0014 -0.0014 0.7657 -0.0019 -0.0099 0.0030 -0.1274 -0.0071 0.0030 -0.0011 -0.0032 -0.0056 -0.0038 0.0037 0.0113 -0.0007 0.0178 0.0085 0.0224 -0.0024 292. (0.36652) BD*( 2) C 4 - C 9 ( 50.16%) 0.7082* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0001 -0.0056 0.0034 -0.0004 0.0007 -0.1943 -0.0055 -0.0010 -0.0005 0.1509 0.0040 0.0013 0.0000 0.9690 0.0029 0.0119 0.0033 0.0001 -0.0004 0.0100 0.0027 0.0063 0.0083 -0.0022 -0.0031 -0.0011 -0.0014 ( 49.84%) -0.7060* C 9 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0052 -0.0051 -0.0011 -0.0003 -0.2053 -0.0047 0.0003 -0.0012 0.2078 0.0025 0.0037 0.0021 0.9559 0.0106 0.0190 0.0034 0.0043 0.0007 0.0051 -0.0002 -0.0132 -0.0042 0.0033 -0.0000 0.0076 0.0012 293. (0.01501) BD*( 1) C 5 - C 6 ( 49.83%) 0.7059* C 5 s( 36.10%)p 1.77( 63.80%)d 0.00( 0.10%) -0.0000 -0.6005 0.0184 0.0002 0.0001 -0.7481 0.0295 0.0081 -0.0002 -0.2535 -0.0316 0.0080 -0.0015 -0.1093 0.0111 0.0003 0.0002 -0.0151 -0.0054 -0.0076 0.0002 0.0022 -0.0034 -0.0080 -0.0095 0.0234 -0.0034 ( 50.17%) -0.7083* C 6 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) -0.0001 -0.5989 0.0108 0.0005 -0.0003 0.7346 -0.0047 0.0129 0.0019 0.2981 -0.0440 -0.0004 -0.0012 0.0973 0.0066 0.0028 0.0006 -0.0083 -0.0073 -0.0107 0.0014 0.0030 -0.0039 -0.0161 -0.0069 0.0236 -0.0037 294. (0.32027) BD*( 2) C 5 - C 6 ( 49.99%) 0.7070* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 0.0008 -0.0011 -0.0002 -0.0003 0.1953 0.0028 0.0040 0.0001 -0.1612 -0.0036 -0.0033 -0.0005 -0.9670 -0.0135 -0.0185 -0.0020 0.0022 -0.0009 -0.0072 -0.0064 -0.0117 -0.0034 0.0035 0.0018 0.0011 -0.0016 ( 50.01%) -0.7072* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0013 -0.0000 -0.0005 0.0001 0.1946 0.0035 -0.0035 0.0005 -0.1613 -0.0028 0.0029 0.0001 -0.9670 -0.0182 0.0169 -0.0021 0.0036 0.0007 0.0132 0.0059 -0.0033 0.0012 -0.0024 -0.0014 0.0062 0.0017 295. (0.01446) BD*( 1) C 5 - H 14 ( 39.77%) 0.6306* C 5 s( 28.04%)p 2.56( 71.92%)d 0.00( 0.04%) -0.0004 0.5292 0.0180 0.0008 -0.0011 -0.1600 -0.0074 0.0008 0.0016 -0.8259 -0.0105 -0.0015 0.0029 0.1058 -0.0001 0.0005 -0.0004 0.0064 0.0037 -0.0003 -0.0015 -0.0030 -0.0023 -0.0114 -0.0111 -0.0084 -0.0037 ( 60.23%) -0.7761* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0008 0.0043 0.0207 -0.0027 296. (0.01652) BD*( 1) C 6 - C 7 ( 49.93%) 0.7066* C 6 s( 35.74%)p 1.80( 64.15%)d 0.00( 0.11%) -0.0000 -0.5977 0.0126 0.0004 0.0003 -0.1856 0.0429 0.0025 0.0018 -0.7724 0.0123 -0.0125 -0.0010 0.0907 0.0065 0.0027 0.0006 -0.0025 -0.0053 -0.0048 0.0042 0.0099 -0.0010 0.0175 0.0086 0.0234 -0.0038 ( 50.07%) -0.7076* C 7 s( 35.65%)p 1.80( 64.23%)d 0.00( 0.11%) -0.0001 -0.5970 0.0118 0.0006 -0.0002 0.1289 0.0355 -0.0072 0.0017 0.7813 -0.0259 -0.0104 0.0008 -0.1140 0.0116 0.0004 0.0003 -0.0118 -0.0017 -0.0041 0.0041 0.0076 -0.0001 0.0142 0.0098 0.0243 -0.0046 297. (0.01408) BD*( 1) C 6 - H 13 ( 39.70%) 0.6301* C 6 s( 28.26%)p 2.54( 71.69%)d 0.00( 0.04%) 0.0004 -0.5313 -0.0196 -0.0007 0.0001 -0.6206 -0.0117 0.0016 0.0013 0.5342 0.0106 -0.0008 -0.0013 -0.2147 -0.0041 0.0004 0.0006 0.0156 0.0094 -0.0051 -0.0033 0.0045 0.0029 -0.0021 -0.0014 0.0050 0.0034 ( 60.30%) -0.7766* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0010 0.0149 -0.0131 0.0051 298. (0.01647) BD*( 1) C 7 - C 8 ( 50.08%) 0.7077* C 7 s( 35.70%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0000 0.5974 -0.0117 -0.0005 0.0002 -0.5718 -0.0114 0.0123 -0.0018 0.5207 -0.0435 -0.0035 -0.0004 -0.2041 0.0056 0.0033 -0.0003 -0.0139 -0.0105 0.0129 0.0000 -0.0092 -0.0006 0.0075 0.0001 -0.0220 0.0050 ( 49.92%) -0.7065* C 8 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0001 0.5981 -0.0133 -0.0016 -0.0005 0.6067 -0.0403 0.0047 -0.0006 -0.4717 -0.0186 -0.0106 -0.0025 0.2196 -0.0044 0.0029 0.0004 -0.0168 -0.0086 0.0111 0.0004 -0.0117 0.0008 -0.0018 0.0032 -0.0215 0.0056 299. (0.33876) BD*( 2) C 7 - C 8 ( 49.76%) 0.7054* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0023 -0.0001 0.0001 0.0001 0.1917 0.0037 0.0031 0.0003 -0.1708 -0.0038 -0.0030 -0.0003 -0.9660 -0.0186 -0.0158 -0.0018 0.0025 0.0015 0.0140 0.0047 0.0002 -0.0027 -0.0030 -0.0003 0.0050 0.0029 ( 50.24%) -0.7088* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0032 -0.0005 0.0006 -0.0001 0.2004 0.0030 -0.0035 -0.0000 -0.1858 -0.0031 0.0033 0.0001 -0.9615 -0.0161 0.0160 -0.0005 -0.0032 -0.0016 -0.0021 -0.0036 0.0132 0.0042 -0.0024 0.0001 -0.0058 -0.0026 300. (0.01407) BD*( 1) C 7 - H 12 ( 39.70%) 0.6301* C 7 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.04%) 0.0004 -0.5337 -0.0196 -0.0010 0.0003 -0.7856 -0.0143 -0.0014 0.0020 -0.2928 -0.0052 -0.0005 0.0008 -0.1054 -0.0018 -0.0002 0.0003 -0.0106 -0.0064 -0.0025 -0.0021 -0.0021 -0.0013 -0.0123 -0.0075 0.0064 0.0044 ( 60.30%) -0.7765* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 0.0193 0.0072 0.0025 301. (0.01558) BD*( 1) C 8 - C 9 ( 50.18%) 0.7084* C 8 s( 35.92%)p 1.78( 63.97%)d 0.00( 0.11%) 0.0000 0.5992 -0.0096 0.0010 0.0009 -0.7498 0.0287 -0.0091 -0.0013 -0.2537 -0.0310 -0.0094 -0.0028 -0.1052 0.0121 0.0001 0.0003 0.0174 0.0034 0.0074 -0.0006 -0.0026 0.0039 0.0093 0.0090 -0.0237 0.0046 ( 49.82%) -0.7058* C 9 s( 35.99%)p 1.78( 63.92%)d 0.00( 0.10%) -0.0000 0.5996 0.0195 0.0007 -0.0002 0.7357 -0.0037 -0.0088 0.0017 0.2940 -0.0420 0.0023 -0.0002 0.0975 0.0063 -0.0028 0.0005 0.0082 0.0068 0.0096 -0.0006 -0.0025 0.0035 0.0158 0.0071 -0.0208 0.0017 302. (0.01411) BD*( 1) C 8 - H 11 ( 39.73%) 0.6303* C 8 s( 28.16%)p 2.55( 71.79%)d 0.00( 0.04%) 0.0004 -0.5304 -0.0192 -0.0005 0.0004 -0.1622 -0.0033 0.0012 0.0003 -0.8223 -0.0157 0.0003 0.0020 0.1233 0.0022 0.0004 -0.0003 -0.0042 -0.0045 0.0016 0.0013 0.0046 0.0021 0.0149 0.0090 0.0064 0.0038 ( 60.27%) -0.7764* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0009 -0.0008 0.0035 0.0200 -0.0033 303. (0.01419) BD*( 1) C 9 - H 10 ( 39.61%) 0.6294* C 9 s( 28.23%)p 2.54( 71.71%)d 0.00( 0.06%) -0.0004 0.5310 -0.0183 -0.0044 -0.0006 -0.6123 -0.0100 0.0055 0.0036 0.5313 0.0009 -0.0042 -0.0029 -0.2442 0.0000 0.0015 0.0017 -0.0163 -0.0082 0.0089 0.0021 -0.0081 -0.0014 0.0029 0.0009 -0.0115 0.0017 ( 60.39%) -0.7771* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 0.0012 0.0117 -0.0102 0.0051 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 2 114.5 282.5 114.9 284.0 1.4 66.4 99.2 3.1 2. BD ( 1) C 1 - H 17 62.6 26.3 62.7 25.2 1.0 -- -- -- 3. BD ( 1) C 1 - H 18 133.0 115.8 134.1 115.8 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 102.0 335.3 109.3 342.6 10.1 86.0 148.4 10.5 6. BD ( 2) C 2 - C 3 102.0 335.3 26.2 284.8 85.0 19.5 264.6 84.9 8. BD ( 1) C 3 - C 4 82.9 22.8 82.0 25.8 3.2 96.9 200.6 2.2 11. BD ( 1) C 4 - C 9 98.0 77.6 96.1 78.8 2.3 80.3 257.4 1.7 12. BD ( 2) C 4 - C 9 98.0 77.6 165.5 322.2 88.4 163.0 314.3 88.5 13. BD ( 1) C 5 - C 6 82.5 20.3 82.7 21.4 1.1 97.8 198.7 1.6 14. BD ( 2) C 5 - C 6 82.5 20.3 14.7 140.2 90.0 165.4 320.5 90.0 16. BD ( 1) C 6 - C 7 97.3 78.5 97.3 79.9 1.3 -- -- -- 18. BD ( 1) C 7 - C 8 105.4 140.0 -- -- -- 74.0 318.6 1.5 19. BD ( 2) C 7 - C 8 105.4 140.0 165.1 318.2 89.5 164.2 317.1 89.6 21. BD ( 1) C 8 - C 9 97.2 200.3 96.7 202.1 1.8 82.5 19.3 1.0 292. BD*( 2) C 4 - C 9 98.0 77.6 165.5 322.2 88.4 163.0 314.3 88.5 294. BD*( 2) C 5 - C 6 82.5 20.3 14.7 140.2 90.0 165.4 320.5 90.0 299. BD*( 2) C 7 - C 8 105.4 140.0 165.1 318.2 89.5 164.2 317.1 89.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 77. RY*( 1) C 3 1.13 1.67 0.039 1. BD ( 1) C 1 - C 2 / 78. RY*( 2) C 3 2.06 1.67 0.052 1. BD ( 1) C 1 - C 2 /283. BD*( 1) C 1 - H 18 0.54 1.02 0.021 1. BD ( 1) C 1 - C 2 /284. BD*( 1) C 1 - H 19 0.53 1.03 0.021 1. BD ( 1) C 1 - C 2 /285. BD*( 1) C 2 - C 3 2.52 1.29 0.051 1. BD ( 1) C 1 - C 2 /289. BD*( 1) C 3 - H 15 2.67 1.07 0.048 2. BD ( 1) C 1 - H 17 /286. BD*( 2) C 2 - C 3 0.53 0.57 0.016 2. BD ( 1) C 1 - H 17 /287. BD*( 1) C 2 - H 16 3.23 0.94 0.049 3. BD ( 1) C 1 - H 18 / 57. RY*( 3) C 2 0.92 1.23 0.030 3. BD ( 1) C 1 - H 18 /285. BD*( 1) C 2 - C 3 0.77 1.15 0.027 3. BD ( 1) C 1 - H 18 /286. BD*( 2) C 2 - C 3 5.30 0.56 0.049 4. BD ( 1) C 1 - H 19 / 55. RY*( 1) C 2 0.55 1.54 0.026 4. BD ( 1) C 1 - H 19 /285. BD*( 1) C 2 - C 3 3.51 1.15 0.057 4. BD ( 1) C 1 - H 19 /286. BD*( 2) C 2 - C 3 1.79 0.56 0.029 5. BD ( 1) C 2 - C 3 / 33. RY*( 1) C 1 0.71 1.51 0.029 5. BD ( 1) C 2 - C 3 / 35. RY*( 3) C 1 0.70 2.47 0.037 5. BD ( 1) C 2 - C 3 /100. RY*( 2) C 4 2.07 1.89 0.056 5. BD ( 1) C 2 - C 3 /281. BD*( 1) C 1 - C 2 1.87 1.16 0.042 5. BD ( 1) C 2 - C 3 /284. BD*( 1) C 1 - H 19 0.57 1.13 0.023 5. BD ( 1) C 2 - C 3 /287. BD*( 1) C 2 - H 16 1.03 1.17 0.031 5. BD ( 1) C 2 - C 3 /288. BD*( 1) C 3 - C 4 3.36 1.21 0.057 5. BD ( 1) C 2 - C 3 /289. BD*( 1) C 3 - H 15 1.37 1.17 0.036 5. BD ( 1) C 2 - C 3 /290. BD*( 1) C 4 - C 5 1.77 1.30 0.043 6. BD ( 2) C 2 - C 3 / 34. RY*( 2) C 1 0.79 1.20 0.028 6. BD ( 2) C 2 - C 3 /102. RY*( 4) C 4 0.50 1.93 0.028 6. BD ( 2) C 2 - C 3 /283. BD*( 1) C 1 - H 18 3.58 0.66 0.044 6. BD ( 2) C 2 - C 3 /284. BD*( 1) C 1 - H 19 1.29 0.67 0.027 6. BD ( 2) C 2 - C 3 /290. BD*( 1) C 4 - C 5 0.73 0.84 0.022 6. BD ( 2) C 2 - C 3 /291. BD*( 1) C 4 - C 9 1.05 0.84 0.027 6. BD ( 2) C 2 - C 3 /292. BD*( 2) C 4 - C 9 8.52 0.31 0.050 7. BD ( 1) C 2 - H 16 / 33. RY*( 1) C 1 1.05 1.27 0.033 7. BD ( 1) C 2 - H 16 / 77. RY*( 1) C 3 2.04 1.54 0.050 7. BD ( 1) C 2 - H 16 / 79. RY*( 3) C 3 1.04 1.76 0.038 7. BD ( 1) C 2 - H 16 /256. RY*( 1) H 15 0.58 1.66 0.028 7. BD ( 1) C 2 - H 16 /282. BD*( 1) C 1 - H 17 2.36 0.91 0.041 7. BD ( 1) C 2 - H 16 /285. BD*( 1) C 2 - C 3 0.99 1.15 0.030 7. BD ( 1) C 2 - H 16 /288. BD*( 1) C 3 - C 4 7.27 0.98 0.075 7. BD ( 1) C 2 - H 16 /289. BD*( 1) C 3 - H 15 1.10 0.93 0.029 8. BD ( 1) C 3 - C 4 / 55. RY*( 1) C 2 2.06 1.69 0.053 8. BD ( 1) C 3 - C 4 / 56. RY*( 2) C 2 1.49 2.02 0.049 8. BD ( 1) C 3 - C 4 /121. RY*( 1) C 5 1.62 1.95 0.050 8. BD ( 1) C 3 - C 4 /209. RY*( 1) C 9 1.14 1.98 0.043 8. BD ( 1) C 3 - C 4 /285. BD*( 1) C 2 - C 3 3.56 1.30 0.061 8. BD ( 1) C 3 - C 4 /287. BD*( 1) C 2 - H 16 2.04 1.08 0.042 8. BD ( 1) C 3 - C 4 /290. BD*( 1) C 4 - C 5 2.41 1.21 0.048 8. BD ( 1) C 3 - C 4 /291. BD*( 1) C 4 - C 9 2.69 1.21 0.051 8. BD ( 1) C 3 - C 4 /293. BD*( 1) C 5 - C 6 2.36 1.23 0.048 8. BD ( 1) C 3 - C 4 /301. BD*( 1) C 8 - C 9 2.27 1.22 0.047 9. BD ( 1) C 3 - H 15 / 55. RY*( 1) C 2 1.29 1.54 0.040 9. BD ( 1) C 3 - H 15 / 56. RY*( 2) C 2 0.80 1.88 0.035 9. BD ( 1) C 3 - H 15 / 99. RY*( 1) C 4 1.00 1.75 0.037 9. BD ( 1) C 3 - H 15 /281. BD*( 1) C 1 - C 2 7.11 0.92 0.073 9. BD ( 1) C 3 - H 15 /285. BD*( 1) C 2 - C 3 1.34 1.15 0.035 9. BD ( 1) C 3 - H 15 /287. BD*( 1) C 2 - H 16 1.05 0.93 0.028 9. BD ( 1) C 3 - H 15 /291. BD*( 1) C 4 - C 9 3.74 1.06 0.056 9. BD ( 1) C 3 - H 15 /292. BD*( 2) C 4 - C 9 1.17 0.53 0.024 10. BD ( 1) C 4 - C 5 / 77. RY*( 1) C 3 1.15 1.72 0.040 10. BD ( 1) C 4 - C 5 /143. RY*( 1) C 6 1.47 1.95 0.048 10. BD ( 1) C 4 - C 5 /144. RY*( 2) C 6 1.42 2.02 0.048 10. BD ( 1) C 4 - C 5 /209. RY*( 1) C 9 0.91 2.02 0.038 10. BD ( 1) C 4 - C 5 /285. BD*( 1) C 2 - C 3 1.88 1.34 0.045 10. BD ( 1) C 4 - C 5 /288. BD*( 1) C 3 - C 4 2.30 1.16 0.046 10. BD ( 1) C 4 - C 5 /291. BD*( 1) C 4 - C 9 3.50 1.25 0.059 10. BD ( 1) C 4 - C 5 /293. BD*( 1) C 5 - C 6 2.94 1.26 0.055 10. BD ( 1) C 4 - C 5 /295. BD*( 1) C 5 - H 14 0.95 1.12 0.029 10. BD ( 1) C 4 - C 5 /297. BD*( 1) C 6 - H 13 2.26 1.12 0.045 10. BD ( 1) C 4 - C 5 /303. BD*( 1) C 9 - H 10 2.73 1.13 0.050 11. BD ( 1) C 4 - C 9 / 77. RY*( 1) C 3 1.10 1.72 0.039 11. BD ( 1) C 4 - C 9 /121. RY*( 1) C 5 1.07 1.99 0.041 11. BD ( 1) C 4 - C 9 /187. RY*( 1) C 8 1.49 1.92 0.048 11. BD ( 1) C 4 - C 9 /188. RY*( 2) C 8 1.37 1.97 0.047 11. BD ( 1) C 4 - C 9 /288. BD*( 1) C 3 - C 4 2.61 1.17 0.049 11. BD ( 1) C 4 - C 9 /289. BD*( 1) C 3 - H 15 1.12 1.12 0.032 11. BD ( 1) C 4 - C 9 /290. BD*( 1) C 4 - C 5 3.52 1.25 0.059 11. BD ( 1) C 4 - C 9 /295. BD*( 1) C 5 - H 14 2.49 1.12 0.047 11. BD ( 1) C 4 - C 9 /301. BD*( 1) C 8 - C 9 3.05 1.27 0.056 11. BD ( 1) C 4 - C 9 /302. BD*( 1) C 8 - H 11 2.22 1.12 0.045 11. BD ( 1) C 4 - C 9 /303. BD*( 1) C 9 - H 10 1.00 1.13 0.030 12. BD ( 2) C 4 - C 9 /123. RY*( 3) C 5 1.07 0.90 0.031 12. BD ( 2) C 4 - C 9 /189. RY*( 3) C 8 0.96 0.73 0.026 12. BD ( 2) C 4 - C 9 /286. BD*( 2) C 2 - C 3 9.04 0.31 0.051 12. BD ( 2) C 4 - C 9 /289. BD*( 1) C 3 - H 15 1.20 0.68 0.028 12. BD ( 2) C 4 - C 9 /294. BD*( 2) C 5 - C 6 19.29 0.28 0.066 12. BD ( 2) C 4 - C 9 /299. BD*( 2) C 7 - C 8 21.31 0.28 0.069 13. BD ( 1) C 5 - C 6 / 99. RY*( 1) C 4 0.53 1.95 0.029 13. BD ( 1) C 5 - C 6 /100. RY*( 2) C 4 1.88 1.85 0.053 13. BD ( 1) C 5 - C 6 /165. RY*( 1) C 7 1.23 1.97 0.044 13. BD ( 1) C 5 - C 6 /166. RY*( 2) C 7 1.35 2.04 0.047 13. BD ( 1) C 5 - C 6 /288. BD*( 1) C 3 - C 4 3.35 1.18 0.056 13. BD ( 1) C 5 - C 6 /290. BD*( 1) C 4 - C 5 3.26 1.26 0.057 13. BD ( 1) C 5 - C 6 /295. BD*( 1) C 5 - H 14 1.02 1.13 0.030 13. BD ( 1) C 5 - C 6 /296. BD*( 1) C 6 - C 7 2.83 1.27 0.054 13. BD ( 1) C 5 - C 6 /297. BD*( 1) C 6 - H 13 0.99 1.13 0.030 13. BD ( 1) C 5 - C 6 /300. BD*( 1) C 7 - H 12 2.48 1.13 0.047 14. BD ( 2) C 5 - C 6 /167. RY*( 3) C 7 1.21 0.69 0.028 14. BD ( 2) C 5 - C 6 /292. BD*( 2) C 4 - C 9 19.85 0.29 0.068 14. BD ( 2) C 5 - C 6 /299. BD*( 2) C 7 - C 8 19.92 0.28 0.067 15. BD ( 1) C 5 - H 14 / 99. RY*( 1) C 4 1.69 1.76 0.049 15. BD ( 1) C 5 - H 14 /101. RY*( 3) C 4 0.73 2.35 0.037 15. BD ( 1) C 5 - H 14 /143. RY*( 1) C 6 1.32 1.78 0.043 15. BD ( 1) C 5 - H 14 /290. BD*( 1) C 4 - C 5 0.66 1.07 0.024 15. BD ( 1) C 5 - H 14 /291. BD*( 1) C 4 - C 9 4.34 1.07 0.061 15. BD ( 1) C 5 - H 14 /293. BD*( 1) C 5 - C 6 0.66 1.09 0.024 15. BD ( 1) C 5 - H 14 /296. BD*( 1) C 6 - C 7 3.85 1.09 0.058 15. BD ( 1) C 5 - H 14 /297. BD*( 1) C 6 - H 13 0.52 0.95 0.020 16. BD ( 1) C 6 - C 7 /121. RY*( 1) C 5 1.00 2.00 0.040 16. BD ( 1) C 6 - C 7 /122. RY*( 2) C 5 1.82 1.85 0.052 16. BD ( 1) C 6 - C 7 /187. RY*( 1) C 8 1.19 1.93 0.043 16. BD ( 1) C 6 - C 7 /188. RY*( 2) C 8 1.42 1.98 0.047 16. BD ( 1) C 6 - C 7 /293. BD*( 1) C 5 - C 6 2.85 1.27 0.054 16. BD ( 1) C 6 - C 7 /295. BD*( 1) C 5 - H 14 2.58 1.13 0.048 16. BD ( 1) C 6 - C 7 /297. BD*( 1) C 6 - H 13 0.98 1.13 0.030 16. BD ( 1) C 6 - C 7 /298. BD*( 1) C 7 - C 8 2.75 1.27 0.053 16. BD ( 1) C 6 - C 7 /300. BD*( 1) C 7 - H 12 0.98 1.13 0.030 16. BD ( 1) C 6 - C 7 /302. BD*( 1) C 8 - H 11 2.56 1.13 0.048 17. BD ( 1) C 6 - H 13 /121. RY*( 1) C 5 1.54 1.81 0.047 17. BD ( 1) C 6 - H 13 /125. RY*( 5) C 5 0.52 2.31 0.031 17. BD ( 1) C 6 - H 13 /165. RY*( 1) C 7 1.47 1.78 0.046 17. BD ( 1) C 6 - H 13 /290. BD*( 1) C 4 - C 5 4.03 1.08 0.059 17. BD ( 1) C 6 - H 13 /293. BD*( 1) C 5 - C 6 0.63 1.09 0.024 17. BD ( 1) C 6 - H 13 /296. BD*( 1) C 6 - C 7 0.57 1.09 0.022 17. BD ( 1) C 6 - H 13 /298. BD*( 1) C 7 - C 8 3.73 1.09 0.057 18. BD ( 1) C 7 - C 8 /143. RY*( 1) C 6 1.27 1.96 0.045 18. BD ( 1) C 7 - C 8 /144. RY*( 2) C 6 1.34 2.03 0.047 18. BD ( 1) C 7 - C 8 /209. RY*( 1) C 9 1.13 2.03 0.043 18. BD ( 1) C 7 - C 8 /210. RY*( 2) C 9 1.47 1.96 0.048 18. BD ( 1) C 7 - C 8 /296. BD*( 1) C 6 - C 7 2.73 1.27 0.053 18. BD ( 1) C 7 - C 8 /297. BD*( 1) C 6 - H 13 2.57 1.13 0.048 18. BD ( 1) C 7 - C 8 /300. BD*( 1) C 7 - H 12 0.98 1.13 0.030 18. BD ( 1) C 7 - C 8 /301. BD*( 1) C 8 - C 9 2.89 1.27 0.054 18. BD ( 1) C 7 - C 8 /302. BD*( 1) C 8 - H 11 0.98 1.13 0.030 18. BD ( 1) C 7 - C 8 /303. BD*( 1) C 9 - H 10 2.56 1.14 0.048 19. BD ( 2) C 7 - C 8 /145. RY*( 3) C 6 1.17 0.75 0.029 19. BD ( 2) C 7 - C 8 /211. RY*( 3) C 9 0.70 0.86 0.024 19. BD ( 2) C 7 - C 8 /292. BD*( 2) C 4 - C 9 19.77 0.29 0.068 19. BD ( 2) C 7 - C 8 /294. BD*( 2) C 5 - C 6 20.26 0.28 0.068 20. BD ( 1) C 7 - H 12 /143. RY*( 1) C 6 1.50 1.78 0.046 20. BD ( 1) C 7 - H 12 /187. RY*( 1) C 8 1.57 1.75 0.047 20. BD ( 1) C 7 - H 12 /293. BD*( 1) C 5 - C 6 3.75 1.09 0.057 20. BD ( 1) C 7 - H 12 /296. BD*( 1) C 6 - C 7 0.59 1.09 0.023 20. BD ( 1) C 7 - H 12 /298. BD*( 1) C 7 - C 8 0.61 1.09 0.023 20. BD ( 1) C 7 - H 12 /301. BD*( 1) C 8 - C 9 3.84 1.09 0.058 21. BD ( 1) C 8 - C 9 / 99. RY*( 1) C 4 2.04 1.95 0.056 21. BD ( 1) C 8 - C 9 /101. RY*( 3) C 4 0.70 2.54 0.038 21. BD ( 1) C 8 - C 9 /165. RY*( 1) C 7 1.27 1.97 0.045 21. BD ( 1) C 8 - C 9 /166. RY*( 2) C 7 1.30 2.04 0.046 21. BD ( 1) C 8 - C 9 /288. BD*( 1) C 3 - C 4 3.63 1.18 0.058 21. BD ( 1) C 8 - C 9 /291. BD*( 1) C 4 - C 9 3.32 1.26 0.058 21. BD ( 1) C 8 - C 9 /298. BD*( 1) C 7 - C 8 2.87 1.27 0.054 21. BD ( 1) C 8 - C 9 /300. BD*( 1) C 7 - H 12 2.47 1.13 0.047 21. BD ( 1) C 8 - C 9 /302. BD*( 1) C 8 - H 11 0.96 1.13 0.029 21. BD ( 1) C 8 - C 9 /303. BD*( 1) C 9 - H 10 1.01 1.14 0.030 22. BD ( 1) C 8 - H 11 /165. RY*( 1) C 7 1.43 1.78 0.045 22. BD ( 1) C 8 - H 11 /209. RY*( 1) C 9 1.69 1.85 0.050 22. BD ( 1) C 8 - H 11 /213. RY*( 5) C 9 0.65 2.40 0.036 22. BD ( 1) C 8 - H 11 /291. BD*( 1) C 4 - C 9 4.10 1.08 0.059 22. BD ( 1) C 8 - H 11 /296. BD*( 1) C 6 - C 7 3.77 1.09 0.057 22. BD ( 1) C 8 - H 11 /298. BD*( 1) C 7 - C 8 0.57 1.09 0.022 22. BD ( 1) C 8 - H 11 /301. BD*( 1) C 8 - C 9 0.62 1.09 0.023 22. BD ( 1) C 8 - H 11 /303. BD*( 1) C 9 - H 10 0.52 0.96 0.020 23. BD ( 1) C 9 - H 10 / 99. RY*( 1) C 4 1.09 1.76 0.039 23. BD ( 1) C 9 - H 10 /187. RY*( 1) C 8 1.00 1.74 0.037 23. BD ( 1) C 9 - H 10 /290. BD*( 1) C 4 - C 5 4.20 1.08 0.060 23. BD ( 1) C 9 - H 10 /291. BD*( 1) C 4 - C 9 0.77 1.08 0.026 23. BD ( 1) C 9 - H 10 /298. BD*( 1) C 7 - C 8 3.81 1.09 0.058 23. BD ( 1) C 9 - H 10 /301. BD*( 1) C 8 - C 9 0.70 1.09 0.025 23. BD ( 1) C 9 - H 10 /302. BD*( 1) C 8 - H 11 0.52 0.95 0.020 24. CR ( 1) C 1 / 56. RY*( 2) C 2 0.71 11.40 0.080 24. CR ( 1) C 1 /285. BD*( 1) C 2 - C 3 0.71 10.68 0.078 25. CR ( 1) C 2 / 35. RY*( 3) C 1 0.55 11.77 0.072 25. CR ( 1) C 2 / 78. RY*( 2) C 3 1.19 11.07 0.103 25. CR ( 1) C 2 / 79. RY*( 3) C 3 1.01 11.29 0.095 25. CR ( 1) C 2 /285. BD*( 1) C 2 - C 3 0.69 10.69 0.077 25. CR ( 1) C 2 /288. BD*( 1) C 3 - C 4 1.40 10.51 0.109 26. CR ( 1) C 3 / 56. RY*( 2) C 2 2.18 11.40 0.141 26. CR ( 1) C 3 / 99. RY*( 1) C 4 0.98 11.27 0.094 26. CR ( 1) C 3 /281. BD*( 1) C 1 - C 2 1.32 10.45 0.105 26. CR ( 1) C 3 /285. BD*( 1) C 2 - C 3 0.70 10.68 0.077 26. CR ( 1) C 3 /290. BD*( 1) C 4 - C 5 0.57 10.59 0.070 26. CR ( 1) C 3 /291. BD*( 1) C 4 - C 9 0.80 10.59 0.083 27. CR ( 1) C 4 / 78. RY*( 2) C 3 0.61 11.07 0.073 27. CR ( 1) C 4 /122. RY*( 2) C 5 1.35 11.19 0.110 27. CR ( 1) C 4 /210. RY*( 2) C 9 1.30 11.30 0.108 27. CR ( 1) C 4 /285. BD*( 1) C 2 - C 3 0.74 10.69 0.080 27. CR ( 1) C 4 /293. BD*( 1) C 5 - C 6 0.70 10.62 0.077 27. CR ( 1) C 4 /301. BD*( 1) C 8 - C 9 0.69 10.61 0.077 28. CR ( 1) C 5 / 99. RY*( 1) C 4 1.17 11.28 0.103 28. CR ( 1) C 5 /144. RY*( 2) C 6 1.59 11.36 0.120 28. CR ( 1) C 5 /288. BD*( 1) C 3 - C 4 0.82 10.51 0.083 28. CR ( 1) C 5 /291. BD*( 1) C 4 - C 9 0.79 10.59 0.082 28. CR ( 1) C 5 /296. BD*( 1) C 6 - C 7 0.74 10.60 0.080 29. CR ( 1) C 6 /122. RY*( 2) C 5 1.33 11.18 0.109 29. CR ( 1) C 6 /166. RY*( 2) C 7 1.48 11.37 0.116 29. CR ( 1) C 6 /290. BD*( 1) C 4 - C 5 0.80 10.59 0.082 29. CR ( 1) C 6 /298. BD*( 1) C 7 - C 8 0.69 10.60 0.076 30. CR ( 1) C 7 /144. RY*( 2) C 6 1.43 11.36 0.114 30. CR ( 1) C 7 /188. RY*( 2) C 8 1.41 11.31 0.113 30. CR ( 1) C 7 /293. BD*( 1) C 5 - C 6 0.72 10.61 0.078 30. CR ( 1) C 7 /301. BD*( 1) C 8 - C 9 0.74 10.61 0.079 31. CR ( 1) C 8 /166. RY*( 2) C 7 1.50 11.37 0.117 31. CR ( 1) C 8 /210. RY*( 2) C 9 1.31 11.29 0.109 31. CR ( 1) C 8 /291. BD*( 1) C 4 - C 9 0.80 10.59 0.083 31. CR ( 1) C 8 /296. BD*( 1) C 6 - C 7 0.69 10.60 0.077 32. CR ( 1) C 9 /100. RY*( 2) C 4 1.82 11.18 0.128 32. CR ( 1) C 9 /188. RY*( 2) C 8 1.67 11.31 0.123 32. CR ( 1) C 9 /288. BD*( 1) C 3 - C 4 0.92 10.51 0.088 32. CR ( 1) C 9 /290. BD*( 1) C 4 - C 5 0.75 10.59 0.080 32. CR ( 1) C 9 /298. BD*( 1) C 7 - C 8 0.76 10.60 0.080 292. BD*( 2) C 4 - C 9 /211. RY*( 3) C 9 1.85 0.58 0.068 292. BD*( 2) C 4 - C 9 /286. BD*( 2) C 2 - C 3 39.67 0.03 0.061 292. BD*( 2) C 4 - C 9 /289. BD*( 1) C 3 - H 15 0.56 0.40 0.031 294. BD*( 2) C 5 - C 6 /123. RY*( 3) C 5 1.28 0.62 0.063 294. BD*( 2) C 5 - C 6 /145. RY*( 3) C 6 1.83 0.47 0.065 299. BD*( 2) C 7 - C 8 /167. RY*( 3) C 7 2.65 0.41 0.071 299. BD*( 2) C 7 - C 8 /184. RY*( 20) C 7 0.51 0.40 0.031 299. BD*( 2) C 7 - C 8 /189. RY*( 3) C 8 2.34 0.46 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H10) 1. BD ( 1) C 1 - C 2 1.98717 -0.63526 289(v),285(g),78(v),77(v) 283(g),284(g) 2. BD ( 1) C 1 - H 17 1.98600 -0.50269 287(v),286(v) 3. BD ( 1) C 1 - H 18 1.97404 -0.49868 286(v),57(v),285(v) 4. BD ( 1) C 1 - H 19 1.98074 -0.49739 285(v),286(v),55(v) 5. BD ( 1) C 2 - C 3 1.98384 -0.73498 288(g),100(v),281(g),290(v) 289(g),287(g),33(v),35(v) 284(v) 6. BD ( 2) C 2 - C 3 1.92881 -0.27279 292(v),283(v),284(v),291(v) 34(v),290(v),102(v) 7. BD ( 1) C 2 - H 16 1.97293 -0.50079 288(v),282(v),77(v),289(v) 33(v),79(v),285(g),256(r) 8. BD ( 1) C 3 - C 4 1.97402 -0.64601 285(g),291(g),290(g),293(v) 301(v),55(v),287(v),121(v) 56(v),209(v) 9. BD ( 1) C 3 - H 15 1.96822 -0.49721 281(v),291(v),292(v),285(g) 55(v),287(v),99(v),56(v) 10. BD ( 1) C 4 - C 5 1.97204 -0.68429 291(g),293(g),303(v),288(g) 297(v),285(v),143(v),144(v) 77(v),295(g),209(v) 11. BD ( 1) C 4 - C 9 1.97136 -0.68710 290(g),301(g),288(g),295(v) 302(v),187(v),188(v),289(v) 77(v),121(v),303(g) 12. BD ( 2) C 4 - C 9 1.63239 -0.24511 299(v),294(v),286(v),289(v) 123(v),189(v) 13. BD ( 1) C 5 - C 6 1.97834 -0.69781 288(v),290(g),296(g),300(v) 100(v),166(v),165(v),295(g) 297(g),99(v) 14. BD ( 2) C 5 - C 6 1.67439 -0.25017 292(v),299(v),167(v) 15. BD ( 1) C 5 - H 14 1.97875 -0.51152 291(v),296(v),99(v),143(v) 101(v),293(g),290(g),297(v) 16. BD ( 1) C 6 - C 7 1.97862 -0.69531 293(g),298(g),295(v),302(v) 122(v),188(v),187(v),121(v) 300(g),297(g) 17. BD ( 1) C 6 - H 13 1.97918 -0.51381 290(v),298(v),121(v),165(v) 293(g),296(g),125(v) 18. BD ( 1) C 7 - C 8 1.97879 -0.69603 301(g),296(g),297(v),303(v) 210(v),144(v),143(v),209(v) 302(g),300(g) 19. BD ( 2) C 7 - C 8 1.66169 -0.24949 294(v),292(v),145(v),211(v) 20. BD ( 1) C 7 - H 12 1.97968 -0.51472 301(v),293(v),187(v),143(v) 298(g),296(g) 21. BD ( 1) C 8 - C 9 1.97814 -0.69665 288(v),291(g),298(g),300(v) 99(v),166(v),165(v),303(g) 302(g),101(v) 22. BD ( 1) C 8 - H 11 1.97892 -0.51331 291(v),296(v),209(v),165(v) 213(v),301(g),298(g),303(v) 23. BD ( 1) C 9 - H 10 1.97966 -0.51385 290(v),298(v),99(v),187(v) 291(g),301(g),302(v) 24. CR ( 1) C 1 1.99933 -10.02544 285(v),56(v) 25. CR ( 1) C 2 1.99912 -10.03365 288(v),78(v),79(v),285(g) 35(v) 26. CR ( 1) C 3 1.99902 -10.02372 56(v),281(v),99(v),291(v) 285(g),290(v) 27. CR ( 1) C 4 1.99899 -10.03640 122(v),210(v),285(v),293(v) 301(v),78(v) 28. CR ( 1) C 5 1.99907 -10.02557 144(v),99(v),288(v),291(v) 296(v) 29. CR ( 1) C 6 1.99915 -10.02789 166(v),122(v),290(v),298(v) 30. CR ( 1) C 7 1.99915 -10.02780 144(v),188(v),301(v),293(v) 31. CR ( 1) C 8 1.99915 -10.02811 166(v),210(v),291(v),296(v) 32. CR ( 1) C 9 1.99905 -10.02557 100(v),188(v),288(v),298(v) 290(v) 33. RY*( 1) C 1 0.00264 0.77088 34. RY*( 2) C 1 0.00127 0.92316 35. RY*( 3) C 1 0.00080 1.73977 36. RY*( 4) C 1 0.00032 0.98773 37. RY*( 5) C 1 0.00012 1.08922 38. RY*( 6) C 1 0.00008 1.15766 39. RY*( 7) C 1 0.00004 0.91816 40. RY*( 8) C 1 0.00005 0.83298 41. RY*( 9) C 1 0.00001 1.99044 42. RY*( 10) C 1 0.00001 1.02814 43. RY*( 11) C 1 0.00001 0.70498 44. RY*( 12) C 1 0.00000 2.05078 45. RY*( 13) C 1 0.00001 2.90128 46. RY*( 14) C 1 0.00001 2.89627 47. RY*( 15) C 1 0.00000 2.25906 48. RY*( 16) C 1 0.00000 3.49739 49. RY*( 17) C 1 0.00001 1.61766 50. RY*( 18) C 1 0.00000 3.23182 51. RY*( 19) C 1 0.00000 22.77878 52. RY*( 20) C 1 0.00000 2.67095 53. RY*( 21) C 1 0.00000 1.59968 54. RY*( 22) C 1 0.00000 2.73659 55. RY*( 1) C 2 0.00548 1.04525 56. RY*( 2) C 2 0.00218 1.37807 57. RY*( 3) C 2 0.00152 0.73069 58. RY*( 4) C 2 0.00058 1.50855 59. RY*( 5) C 2 0.00038 1.68877 60. RY*( 6) C 2 0.00021 2.04177 61. RY*( 7) C 2 0.00015 1.99447 62. RY*( 8) C 2 0.00008 1.83257 63. RY*( 9) C 2 0.00006 2.61145 64. RY*( 10) C 2 0.00004 1.59643 65. RY*( 11) C 2 0.00003 2.19434 66. RY*( 12) C 2 0.00000 20.47340 67. RY*( 13) C 2 0.00001 0.70763 68. RY*( 14) C 2 0.00001 3.00454 69. RY*( 15) C 2 0.00000 2.60416 70. RY*( 16) C 2 0.00000 2.41797 71. RY*( 17) C 2 0.00000 1.95438 72. RY*( 18) C 2 0.00000 2.94989 73. RY*( 19) C 2 0.00000 2.78716 74. RY*( 20) C 2 0.00000 3.30635 75. RY*( 21) C 2 0.00000 1.93878 76. RY*( 22) C 2 0.00000 0.74336 77. RY*( 1) C 3 0.00800 1.03447 78. RY*( 2) C 3 0.00289 1.03318 79. RY*( 3) C 3 0.00141 1.25538 80. RY*( 4) C 3 0.00066 1.31976 81. RY*( 5) C 3 0.00043 1.69171 82. RY*( 6) C 3 0.00029 1.50608 83. RY*( 7) C 3 0.00018 1.86291 84. RY*( 8) C 3 0.00019 1.82800 85. RY*( 9) C 3 0.00010 1.12223 86. RY*( 10) C 3 0.00007 1.73672 87. RY*( 11) C 3 0.00005 2.36679 88. RY*( 12) C 3 0.00003 1.79256 89. RY*( 13) C 3 0.00000 21.13360 90. RY*( 14) C 3 0.00001 2.30349 91. RY*( 15) C 3 0.00001 1.64122 92. RY*( 16) C 3 0.00001 3.19426 93. RY*( 17) C 3 0.00001 2.11043 94. RY*( 18) C 3 0.00000 3.19848 95. RY*( 19) C 3 0.00001 1.02111 96. RY*( 20) C 3 0.00001 3.22695 97. RY*( 21) C 3 0.00000 2.96292 98. RY*( 22) C 3 0.00000 3.47552 99. RY*( 1) C 4 0.00783 1.25010 100. RY*( 2) C 4 0.00471 1.15464 101. RY*( 3) C 4 0.00140 1.84159 102. RY*( 4) C 4 0.00115 1.65246 103. RY*( 5) C 4 0.00083 2.39103 104. RY*( 6) C 4 0.00055 1.42805 105. RY*( 7) C 4 0.00048 2.81534 106. RY*( 8) C 4 0.00038 1.99536 107. RY*( 9) C 4 0.00017 3.06389 108. RY*( 10) C 4 0.00010 2.65336 109. RY*( 11) C 4 0.00008 1.79705 110. RY*( 12) C 4 0.00006 2.32942 111. RY*( 13) C 4 0.00005 2.30677 112. RY*( 14) C 4 0.00005 2.49928 113. RY*( 15) C 4 0.00003 1.87907 114. RY*( 16) C 4 0.00001 2.68537 115. RY*( 17) C 4 0.00002 2.52339 116. RY*( 18) C 4 0.00000 19.35079 117. RY*( 19) C 4 0.00000 2.77225 118. RY*( 20) C 4 0.00000 1.51399 119. RY*( 21) C 4 0.00001 1.36881 120. RY*( 22) C 4 0.00000 3.25570 121. RY*( 1) C 5 0.00636 1.29993 122. RY*( 2) C 5 0.00208 1.15269 123. RY*( 3) C 5 0.00091 0.65261 124. RY*( 4) C 5 0.00084 1.51563 125. RY*( 5) C 5 0.00061 1.80061 126. RY*( 6) C 5 0.00041 2.66358 127. RY*( 7) C 5 0.00026 1.76802 128. RY*( 8) C 5 0.00018 2.36617 129. RY*( 9) C 5 0.00011 1.43914 130. RY*( 10) C 5 0.00007 1.40037 131. RY*( 11) C 5 0.00005 1.70763 132. RY*( 12) C 5 0.00005 1.85981 133. RY*( 13) C 5 0.00001 2.20503 134. RY*( 14) C 5 0.00002 2.87152 135. RY*( 15) C 5 0.00002 3.16050 136. RY*( 16) C 5 0.00000 19.44679 137. RY*( 17) C 5 0.00000 1.73026 138. RY*( 18) C 5 0.00000 3.24761 139. RY*( 19) C 5 0.00000 1.22644 140. RY*( 20) C 5 0.00000 3.01115 141. RY*( 21) C 5 0.00000 2.88446 142. RY*( 22) C 5 0.00000 3.30154 143. RY*( 1) C 6 0.00650 1.26403 144. RY*( 2) C 6 0.00220 1.33677 145. RY*( 3) C 6 0.00089 0.49981 146. RY*( 4) C 6 0.00069 1.77504 147. RY*( 5) C 6 0.00056 1.75973 148. RY*( 6) C 6 0.00039 2.95384 149. RY*( 7) C 6 0.00019 2.33883 150. RY*( 8) C 6 0.00011 1.71101 151. RY*( 9) C 6 0.00006 2.06245 152. RY*( 10) C 6 0.00004 2.32990 153. RY*( 11) C 6 0.00004 2.10915 154. RY*( 12) C 6 0.00002 2.24841 155. RY*( 13) C 6 0.00000 20.05690 156. RY*( 14) C 6 0.00000 2.84106 157. RY*( 15) C 6 0.00000 1.33239 158. RY*( 16) C 6 0.00001 2.16161 159. RY*( 17) C 6 0.00000 1.56515 160. RY*( 18) C 6 0.00000 2.42165 161. RY*( 19) C 6 0.00000 2.67386 162. RY*( 20) C 6 0.00000 0.50579 163. RY*( 21) C 6 0.00000 2.81222 164. RY*( 22) C 6 0.00000 3.27079 165. RY*( 1) C 7 0.00643 1.27083 166. RY*( 2) C 7 0.00217 1.33890 167. RY*( 3) C 7 0.00114 0.43967 168. RY*( 4) C 7 0.00070 1.80328 169. RY*( 5) C 7 0.00065 1.42011 170. RY*( 6) C 7 0.00036 3.05413 171. RY*( 7) C 7 0.00018 2.06883 172. RY*( 8) C 7 0.00012 1.51454 173. RY*( 9) C 7 0.00006 2.55367 174. RY*( 10) C 7 0.00005 2.18026 175. RY*( 11) C 7 0.00003 2.73805 176. RY*( 12) C 7 0.00002 2.68691 177. RY*( 13) C 7 0.00000 20.14653 178. RY*( 14) C 7 0.00000 1.62157 179. RY*( 15) C 7 0.00000 1.45190 180. RY*( 16) C 7 0.00000 2.88669 181. RY*( 17) C 7 0.00000 2.65199 182. RY*( 18) C 7 0.00000 1.59619 183. RY*( 19) C 7 0.00000 2.04134 184. RY*( 20) C 7 0.00000 0.43009 185. RY*( 21) C 7 0.00000 2.78698 186. RY*( 22) C 7 0.00000 3.31522 187. RY*( 1) C 8 0.00651 1.23114 188. RY*( 2) C 8 0.00216 1.28331 189. RY*( 3) C 8 0.00092 0.48910 190. RY*( 4) C 8 0.00073 1.83714 191. RY*( 5) C 8 0.00046 1.94811 192. RY*( 6) C 8 0.00040 2.89672 193. RY*( 7) C 8 0.00014 1.94309 194. RY*( 8) C 8 0.00009 4.09058 195. RY*( 9) C 8 0.00008 1.19110 196. RY*( 10) C 8 0.00004 1.78866 197. RY*( 11) C 8 0.00004 3.51694 198. RY*( 12) C 8 0.00003 1.70043 199. RY*( 13) C 8 0.00001 2.39282 200. RY*( 14) C 8 0.00001 2.37398 201. RY*( 15) C 8 0.00000 18.10983 202. RY*( 16) C 8 0.00000 2.03584 203. RY*( 17) C 8 0.00001 1.55092 204. RY*( 18) C 8 0.00000 2.94098 205. RY*( 19) C 8 0.00000 1.58980 206. RY*( 20) C 8 0.00000 2.74091 207. RY*( 21) C 8 0.00001 1.56952 208. RY*( 22) C 8 0.00000 2.85645 209. RY*( 1) C 9 0.00586 1.33214 210. RY*( 2) C 9 0.00211 1.26278 211. RY*( 3) C 9 0.00107 0.61286 212. RY*( 4) C 9 0.00091 1.46792 213. RY*( 5) C 9 0.00055 1.88731 214. RY*( 6) C 9 0.00041 2.40743 215. RY*( 7) C 9 0.00034 1.85669 216. RY*( 8) C 9 0.00019 1.93012 217. RY*( 9) C 9 0.00012 1.60544 218. RY*( 10) C 9 0.00013 1.36867 219. RY*( 11) C 9 0.00006 1.66911 220. RY*( 12) C 9 0.00004 2.64949 221. RY*( 13) C 9 0.00004 3.38730 222. RY*( 14) C 9 0.00001 2.65838 223. RY*( 15) C 9 0.00001 1.27142 224. RY*( 16) C 9 0.00000 2.65355 225. RY*( 17) C 9 0.00001 2.54461 226. RY*( 18) C 9 0.00000 2.40171 227. RY*( 19) C 9 0.00000 20.31434 228. RY*( 20) C 9 0.00000 2.94431 229. RY*( 21) C 9 0.00001 1.19873 230. RY*( 22) C 9 0.00000 3.56244 231. RY*( 1) H 10 0.00137 0.48691 232. RY*( 2) H 10 0.00025 2.25212 233. RY*( 3) H 10 0.00018 2.13631 234. RY*( 4) H 10 0.00006 2.79139 235. RY*( 5) H 10 0.00004 2.72255 236. RY*( 1) H 11 0.00059 1.16324 237. RY*( 2) H 11 0.00020 1.92044 238. RY*( 3) H 11 0.00015 2.06356 239. RY*( 4) H 11 0.00005 2.59548 240. RY*( 5) H 11 0.00004 2.73413 241. RY*( 1) H 12 0.00050 1.14263 242. RY*( 2) H 12 0.00021 1.92062 243. RY*( 3) H 12 0.00016 2.13695 244. RY*( 4) H 12 0.00005 2.54991 245. RY*( 5) H 12 0.00003 2.66172 246. RY*( 1) H 13 0.00056 1.15305 247. RY*( 2) H 13 0.00020 1.92063 248. RY*( 3) H 13 0.00016 2.14901 249. RY*( 4) H 13 0.00005 2.58520 250. RY*( 5) H 13 0.00004 2.62862 251. RY*( 1) H 14 0.00074 1.25881 252. RY*( 2) H 14 0.00020 1.95315 253. RY*( 3) H 14 0.00016 2.14433 254. RY*( 4) H 14 0.00004 2.57002 255. RY*( 5) H 14 0.00005 2.60330 256. RY*( 1) H 15 0.00073 1.15898 257. RY*( 2) H 15 0.00023 1.95944 258. RY*( 3) H 15 0.00011 2.21811 259. RY*( 4) H 15 0.00007 2.52658 260. RY*( 5) H 15 0.00004 2.57853 261. RY*( 1) H 16 0.00082 0.97365 262. RY*( 2) H 16 0.00021 1.92193 263. RY*( 3) H 16 0.00012 2.19269 264. RY*( 4) H 16 0.00007 2.46379 265. RY*( 5) H 16 0.00004 2.69818 266. RY*( 1) H 17 0.00117 0.72631 267. RY*( 2) H 17 0.00015 2.04623 268. RY*( 3) H 17 0.00012 2.12993 269. RY*( 4) H 17 0.00008 2.14145 270. RY*( 5) H 17 0.00005 2.75649 271. RY*( 1) H 18 0.00104 0.69459 272. RY*( 2) H 18 0.00014 2.06530 273. RY*( 3) H 18 0.00011 1.95542 274. RY*( 4) H 18 0.00008 2.16770 275. RY*( 5) H 18 0.00003 2.77686 276. RY*( 1) H 19 0.00084 0.76326 277. RY*( 2) H 19 0.00012 2.03230 278. RY*( 3) H 19 0.00009 1.94659 279. RY*( 4) H 19 0.00006 2.13139 280. RY*( 5) H 19 0.00002 2.75348 281. BD*( 1) C 1 - C 2 0.01380 0.42505 282. BD*( 1) C 1 - H 17 0.00853 0.40515 283. BD*( 1) C 1 - H 18 0.01162 0.38760 284. BD*( 1) C 1 - H 19 0.00896 0.39501 285. BD*( 1) C 2 - C 3 0.01439 0.65354 286. BD*( 2) C 2 - C 3 0.08302 0.06252 287. BD*( 1) C 2 - H 16 0.01620 0.43338 288. BD*( 1) C 3 - C 4 0.02800 0.47983 289. BD*( 1) C 3 - H 15 0.01588 0.43322 290. BD*( 1) C 4 - C 5 0.02359 0.56280 291. BD*( 1) C 4 - C 9 0.02608 0.56321 292. BD*( 2) C 4 - C 9 0.36652 0.03635 294(v),299(v),286(v),211(g) 289(v) 293. BD*( 1) C 5 - C 6 0.01501 0.57946 294. BD*( 2) C 5 - C 6 0.32027 0.03327 299(v),292(v),145(g),123(g) 295. BD*( 1) C 5 - H 14 0.01446 0.43311 296. BD*( 1) C 6 - C 7 0.01652 0.57387 297. BD*( 1) C 6 - H 13 0.01408 0.43586 298. BD*( 1) C 7 - C 8 0.01647 0.57460 299. BD*( 2) C 7 - C 8 0.33876 0.03174 294(v),292(v),167(g),189(g) 184(g) 300. BD*( 1) C 7 - H 12 0.01407 0.43680 301. BD*( 1) C 8 - C 9 0.01558 0.57815 302. BD*( 1) C 8 - H 11 0.01411 0.43544 303. BD*( 1) C 9 - H 10 0.01419 0.44288 ------------------------------- Total Lewis 62.46977 ( 97.6090%) Valence non-Lewis 1.41011 ( 2.2033%) Rydberg non-Lewis 0.12012 ( 0.1877%) ------------------------------- 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)\C9H10\ESSELMAN\20-Aug-202 5\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C9H10 cis b eta-methylstyrene C1\\0,1\C\C,1,1.499542857\C,2,1.338110576,1,128.6302 59\C,3,1.473358748,2,129.1124036,1,-2.24380697,0\C,4,1.402639051,3,118 .8357217,2,145.8337418,0\C,5,1.388316129,4,121.2805291,3,179.8657717,0 \C,6,1.391877215,5,120.1288607,4,-0.87337076,0\C,7,1.390979845,6,119.3 957439,5,-0.43484952,0\C,4,1.401736619,5,117.8027666,6,1.81038351,0\H, 9,1.08193231,4,119.693175,5,176.5182421,0\H,8,1.083891891,9,119.590731 2,4,179.5830136,0\H,7,1.083450532,6,120.3048508,5,-179.6491888,0\H,6,1 .083793459,7,120.0886564,8,179.2662508,0\H,5,1.084610483,6,119.646987, 7,179.68556,0\H,3,1.087179629,4,114.2497717,5,-31.99422473,0\H,2,1.086 929746,1,115.0082019,3,177.9734216,0\H,1,1.089776254,2,112.5648849,3,- 16.90310291,0\H,1,1.096051226,2,111.4242905,3,104.4443962,0\H,1,1.0934 633,2,110.0316319,3,-137.707176,0\\Version=ES64L-G16RevC.01\State=1-A\ HF=-349.065505\RMSD=9.972e-09\Dipole=-0.0855841,0.0041189,-0.125183\Qu adrupole=2.5729105,-2.9854084,0.4124979,0.2959525,0.4279349,2.6956988\ PG=C01 [X(C9H10)]\\@ The archive entry for this job was punched. The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 7 minutes 23.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 28.2 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 20 20:30:20 2025.