Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262300/Gau-265394.inp" -scrdir="/scratch/webmo-1704971/262300/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 265395. 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 24-May-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; ---------------------- C9H13N mesitylamine 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 2 B6 3 A5 4 D4 0 N 7 B7 2 A6 3 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 C 6 B10 7 A9 2 D8 0 H 11 B11 6 A10 7 D9 0 H 11 B12 6 A11 7 D10 0 H 11 B13 6 A12 7 D11 0 H 5 B14 6 A13 7 D12 0 C 4 B15 3 A14 2 D13 0 H 16 B16 4 A15 3 D14 0 H 16 B17 4 A16 3 D15 0 H 16 B18 4 A17 3 D16 0 H 3 B19 4 A18 5 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.50682 B2 1.39078 B3 1.39471 B4 1.39162 B5 1.39389 B6 1.40719 B7 1.40449 B8 1.00936 B9 1.00933 B10 1.50678 B11 1.09021 B12 1.09701 B13 1.09508 B14 1.08577 B15 1.50905 B16 1.09141 B17 1.09399 B18 1.09406 B19 1.08618 B20 1.095 B21 1.09695 B22 1.09019 A1 120.75535 A2 122.36163 A3 117.41722 A4 122.3933 A5 118.95882 A6 119.92706 A7 115.01626 A8 115.04035 A9 120.3717 A10 110.87615 A11 112.04144 A12 111.67893 A13 118.4068 A14 121.01586 A15 111.18767 A16 111.54623 A17 111.55076 A18 119.24408 A19 111.65308 A20 112.02087 A21 110.87124 D1 -179.46214 D2 0.12523 D3 -0.12907 D4 0.16687 D5 -177.16398 D6 -157.31281 D7 -26.31535 D8 -179.16925 D9 178.78416 D10 -61.57327 D11 58.58965 D12 179.95247 D13 179.99562 D14 -179.68801 D15 -59.57162 D16 60.19517 D17 -179.74377 D18 121.20243 D19 -118.6527 D20 0.99409 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 1.506819 3 6 0 1.195179 0.000000 2.218027 4 6 0 1.234301 -0.011059 3.612147 5 6 0 0.017486 -0.025047 4.287247 6 6 0 -1.206525 -0.025525 3.620361 7 6 0 -1.215125 -0.007972 2.216463 8 7 0 -2.433095 -0.068354 1.519696 9 1 0 -3.232765 0.281068 2.026886 10 1 0 -2.407505 0.303302 0.581629 11 6 0 -2.501707 -0.053036 4.389864 12 1 0 -2.315108 -0.085600 5.463491 13 1 0 -3.115151 0.835358 4.195240 14 1 0 -3.108395 -0.926756 4.129600 15 1 0 0.014191 -0.037901 5.372940 16 6 0 2.548885 -0.010825 4.353167 17 1 0 2.392862 -0.025815 5.433263 18 1 0 3.156073 -0.883298 4.094465 19 1 0 3.143153 0.876899 4.117044 20 1 0 2.127665 0.006803 1.661053 21 1 0 -0.527248 -0.870506 -0.404038 22 1 0 -0.487614 0.892393 -0.411295 23 1 0 1.018500 -0.017673 -0.388400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506819 0.000000 3 C 2.519543 1.390780 0.000000 4 C 3.817227 2.440497 1.394713 0.000000 5 C 4.287356 2.780596 2.381021 1.391616 0.000000 6 C 3.816198 2.433807 2.781254 2.440883 1.393894 7 C 2.527706 1.407191 2.410318 2.819154 2.409931 8 N 2.869512 2.434089 3.695498 4.222727 3.696831 9 H 3.825968 3.286371 4.440971 4.749007 3.970777 10 H 2.495269 2.596931 3.968517 4.748222 4.440721 11 C 5.052946 3.817499 4.287967 3.816328 2.521438 12 H 5.934374 4.585009 4.781473 4.003916 2.613085 13 H 5.291694 4.198762 4.815199 4.469245 3.249951 14 H 5.251151 4.171328 4.799348 4.468251 3.257156 15 H 5.373092 3.866333 3.368924 2.142378 1.085774 16 C 5.044501 3.820815 2.528134 1.509053 2.532297 17 H 5.936901 4.598197 3.431159 2.158459 2.637378 18 H 5.244583 4.175754 2.854180 2.164865 3.259522 19 H 5.253420 4.178713 2.858290 2.164973 3.257648 20 H 2.699278 2.133258 1.086184 2.145969 3.369089 21 H 1.094997 2.164982 3.255727 4.468942 4.797884 22 H 1.096948 2.171012 3.246766 4.468702 4.813846 23 H 1.090188 2.151630 2.612468 4.006368 4.781607 6 7 8 9 10 6 C 0.000000 7 C 1.404034 0.000000 8 N 2.432920 1.404486 0.000000 9 H 2.595921 2.047035 1.009361 0.000000 10 H 3.283957 2.047277 1.009333 1.664426 0.000000 11 C 1.506781 2.526064 2.871029 2.495944 3.826030 12 H 2.151672 3.429166 3.945597 3.575863 4.898199 13 H 2.171280 2.869994 2.905242 2.241168 3.720488 14 H 2.165329 2.844069 2.829219 2.428109 3.819998 15 H 2.135845 3.387544 4.564824 4.673386 5.379376 16 C 3.826268 4.328196 5.731665 6.238931 6.236103 17 H 4.030161 4.833807 6.213507 6.583711 6.833022 18 H 4.471332 4.837402 6.207444 6.815268 6.685913 19 H 4.469985 4.836300 6.223685 6.736179 6.605905 20 H 3.867396 3.388649 4.563568 5.379894 4.671278 21 H 4.167877 2.843267 2.824262 3.815146 2.425847 22 H 4.196862 2.871418 2.904592 3.722136 2.240292 23 H 4.584863 3.431397 3.944225 4.898582 3.575122 11 12 13 14 15 11 C 0.000000 12 H 1.090208 0.000000 13 H 1.097013 1.759742 0.000000 14 H 1.095078 1.765252 1.763350 0.000000 15 H 2.701186 2.331546 3.455769 3.476565 0.000000 16 C 5.050902 4.989674 5.729073 5.735306 2.732279 17 H 5.004620 4.708447 5.710738 5.724951 2.379467 18 H 5.725999 5.695997 6.503244 6.264717 3.495800 19 H 5.727448 5.703678 6.258931 6.506550 3.493500 20 H 5.374111 5.848530 5.881813 5.863581 4.271636 21 H 5.248642 6.183884 5.546222 5.217217 5.861728 22 H 5.291647 6.229712 5.303524 5.549551 5.880019 23 H 5.935059 6.735146 6.230930 6.186277 5.848255 16 17 18 19 20 16 C 0.000000 17 H 1.091410 0.000000 18 H 1.093990 1.763562 0.000000 19 H 1.094058 1.763593 1.760390 0.000000 20 H 2.724925 3.781661 2.787723 2.796458 0.000000 21 H 5.729978 6.581385 5.814082 6.079922 3.476037 22 H 5.721558 6.580205 6.060644 5.804185 3.452329 23 H 4.982427 5.981697 5.041290 5.060972 2.330473 21 22 23 21 H 0.000000 22 H 1.763360 0.000000 23 H 1.765476 1.759865 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 -1.119974 2.529440 -0.016339 2 6 0 -0.378641 1.217688 -0.001014 3 6 0 1.011786 1.186552 0.002145 4 6 0 1.731755 -0.007961 0.005132 5 6 0 1.004563 -1.194458 0.002159 6 6 0 -0.389160 -1.216096 -0.000929 7 6 0 -1.087380 0.002013 0.002374 8 7 0 -2.490422 0.008730 -0.060939 9 1 0 -2.937797 -0.822541 0.296347 10 1 0 -2.930416 0.841862 0.301068 11 6 0 -1.138107 -2.523473 -0.016197 12 1 0 -0.447379 -3.366653 -0.038476 13 1 0 -1.769733 -2.646488 0.872258 14 1 0 -1.792558 -2.604579 -0.890446 15 1 0 1.535864 -2.141359 0.000359 16 6 0 3.240804 -0.006303 0.008421 17 1 0 3.636392 -1.023492 0.004949 18 1 0 3.643921 0.508442 -0.868703 19 1 0 3.640198 0.500968 0.891667 20 1 0 1.549573 2.130255 0.000104 21 1 0 -1.776005 2.612612 -0.889107 22 1 0 -1.748659 2.656994 0.873482 23 1 0 -0.424318 3.368453 -0.041433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7391708 1.2578688 0.7404786 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 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 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 **** 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 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 **** 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 **** 20 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 **** 21 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 **** 22 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 **** 23 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 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9354243495 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 1.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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) = -405.678972154 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.31809 -10.20100 -10.17021 -10.16918 -10.16777 Alpha occ. eigenvalues -- -10.16746 -10.16342 -10.15839 -10.15738 -10.15722 Alpha occ. eigenvalues -- -0.92094 -0.84168 -0.78188 -0.76453 -0.70167 Alpha occ. eigenvalues -- -0.67804 -0.66858 -0.58339 -0.56790 -0.51920 Alpha occ. eigenvalues -- -0.51129 -0.44817 -0.43998 -0.43219 -0.41660 Alpha occ. eigenvalues -- -0.41643 -0.40964 -0.40280 -0.40251 -0.38775 Alpha occ. eigenvalues -- -0.36636 -0.35306 -0.33940 -0.33143 -0.30269 Alpha occ. eigenvalues -- -0.23617 -0.19964 Alpha virt. eigenvalues -- -0.00653 -0.00302 0.00911 0.01348 0.01394 Alpha virt. eigenvalues -- 0.03236 0.03454 0.04244 0.04916 0.05539 Alpha virt. eigenvalues -- 0.06077 0.06315 0.06583 0.07875 0.07956 Alpha virt. eigenvalues -- 0.09373 0.09494 0.10191 0.10487 0.11543 Alpha virt. eigenvalues -- 0.11991 0.12928 0.13599 0.14179 0.14754 Alpha virt. eigenvalues -- 0.15488 0.15807 0.16300 0.16846 0.17118 Alpha virt. eigenvalues -- 0.17914 0.18241 0.18663 0.19361 0.19719 Alpha virt. eigenvalues -- 0.20162 0.20867 0.21658 0.22091 0.22327 Alpha virt. eigenvalues -- 0.22782 0.23309 0.23472 0.23774 0.24360 Alpha virt. eigenvalues -- 0.24569 0.25287 0.25382 0.26071 0.26785 Alpha virt. eigenvalues -- 0.28119 0.28255 0.29139 0.29581 0.30229 Alpha virt. eigenvalues -- 0.30588 0.31958 0.33195 0.33586 0.34056 Alpha virt. eigenvalues -- 0.37228 0.38426 0.39681 0.40480 0.40882 Alpha virt. eigenvalues -- 0.42339 0.45018 0.45918 0.47937 0.49493 Alpha virt. eigenvalues -- 0.50658 0.50984 0.52616 0.53171 0.53803 Alpha virt. eigenvalues -- 0.55084 0.55416 0.56201 0.56886 0.57618 Alpha virt. eigenvalues -- 0.57899 0.58209 0.59035 0.59837 0.60697 Alpha virt. eigenvalues -- 0.61886 0.62304 0.63524 0.64232 0.64362 Alpha virt. eigenvalues -- 0.64654 0.65895 0.66752 0.67222 0.67819 Alpha virt. eigenvalues -- 0.68147 0.69589 0.70503 0.72497 0.73193 Alpha virt. eigenvalues -- 0.73969 0.74434 0.74815 0.75046 0.75917 Alpha virt. eigenvalues -- 0.79791 0.80223 0.82229 0.82676 0.83680 Alpha virt. eigenvalues -- 0.84946 0.85945 0.86125 0.87226 0.87718 Alpha virt. eigenvalues -- 0.89683 0.90219 0.91194 0.95292 0.95460 Alpha virt. eigenvalues -- 0.96235 0.98515 0.99946 1.00602 1.02661 Alpha virt. eigenvalues -- 1.03712 1.04330 1.09223 1.10283 1.10896 Alpha virt. eigenvalues -- 1.12826 1.13995 1.15932 1.16416 1.16956 Alpha virt. eigenvalues -- 1.21617 1.22059 1.22565 1.23431 1.24185 Alpha virt. eigenvalues -- 1.27230 1.29150 1.31359 1.32631 1.33711 Alpha virt. eigenvalues -- 1.34288 1.34995 1.35624 1.37400 1.40265 Alpha virt. eigenvalues -- 1.41600 1.42199 1.42686 1.44936 1.45951 Alpha virt. eigenvalues -- 1.47805 1.47927 1.49669 1.54767 1.58341 Alpha virt. eigenvalues -- 1.60576 1.62623 1.64884 1.66922 1.71988 Alpha virt. eigenvalues -- 1.72909 1.75442 1.76963 1.77970 1.80751 Alpha virt. eigenvalues -- 1.82017 1.85446 1.86498 1.87077 1.89361 Alpha virt. eigenvalues -- 1.91517 1.93906 1.96590 1.98322 2.00769 Alpha virt. eigenvalues -- 2.01062 2.02812 2.06816 2.09545 2.18069 Alpha virt. eigenvalues -- 2.18859 2.20362 2.20843 2.25081 2.26333 Alpha virt. eigenvalues -- 2.30887 2.32302 2.33077 2.33785 2.35353 Alpha virt. eigenvalues -- 2.36475 2.36923 2.37280 2.39375 2.40519 Alpha virt. eigenvalues -- 2.43873 2.45384 2.47666 2.57940 2.61379 Alpha virt. eigenvalues -- 2.62079 2.62212 2.64716 2.65387 2.66016 Alpha virt. eigenvalues -- 2.70522 2.70749 2.75229 2.76410 2.77282 Alpha virt. eigenvalues -- 2.78727 2.81546 2.85594 2.88643 2.89988 Alpha virt. eigenvalues -- 2.92342 2.93750 2.94818 2.95694 2.97990 Alpha virt. eigenvalues -- 3.03874 3.09619 3.10969 3.14684 3.17148 Alpha virt. eigenvalues -- 3.17860 3.19105 3.21034 3.22922 3.23884 Alpha virt. eigenvalues -- 3.24819 3.27159 3.28814 3.30720 3.32046 Alpha virt. eigenvalues -- 3.33712 3.36821 3.38630 3.40923 3.41848 Alpha virt. eigenvalues -- 3.42811 3.45093 3.49031 3.49917 3.51174 Alpha virt. eigenvalues -- 3.51343 3.51625 3.53422 3.53866 3.57118 Alpha virt. eigenvalues -- 3.60726 3.62885 3.65297 3.67397 3.67571 Alpha virt. eigenvalues -- 3.68198 3.69568 3.73162 3.74786 3.76349 Alpha virt. eigenvalues -- 3.77691 3.80548 3.82847 3.85036 3.88418 Alpha virt. eigenvalues -- 3.90682 3.95544 3.97697 3.99269 4.01467 Alpha virt. eigenvalues -- 4.05974 4.11628 4.12909 4.17901 4.18770 Alpha virt. eigenvalues -- 4.21331 4.21702 4.22793 4.22930 4.23222 Alpha virt. eigenvalues -- 4.35880 4.36997 4.39677 4.45578 4.64492 Alpha virt. eigenvalues -- 4.71506 4.87418 4.89567 4.92563 5.02472 Alpha virt. eigenvalues -- 5.06958 5.11692 5.13391 5.33006 5.39863 Alpha virt. eigenvalues -- 5.40590 23.66195 23.93977 23.95837 24.02377 Alpha virt. eigenvalues -- 24.16068 24.17891 24.20143 24.22104 24.32571 Alpha virt. eigenvalues -- 35.74903 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31809 -10.20100 -10.17021 -10.16918 -10.16777 1 1 C 1S -0.00001 -0.00012 0.03246 0.00087 0.56203 2 2S 0.00006 -0.00002 0.02654 0.00069 0.46216 3 2PX 0.00007 -0.00022 0.00013 -0.00012 -0.00003 4 2PY -0.00004 -0.00022 -0.00018 -0.00010 0.00002 5 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00003 6 3S -0.00075 -0.00104 0.00266 0.00045 0.02192 7 3PX -0.00066 0.00079 0.00043 0.00081 0.00046 8 3PY 0.00063 0.00166 -0.00102 0.00010 -0.00122 9 3PZ -0.00000 -0.00003 0.00002 0.00002 0.00000 10 4S 0.00872 0.00627 0.00645 -0.00064 -0.00948 11 4PX 0.00080 0.00463 -0.00007 0.00075 -0.00205 12 4PY -0.00310 0.00018 -0.00132 0.00046 0.00263 13 4PZ -0.00004 -0.00015 -0.00020 0.00010 0.00003 14 5S -0.00352 0.05120 0.05542 0.01162 -0.05014 15 5PX -0.00076 0.00517 0.00572 0.00351 -0.00647 16 5PY 0.00122 -0.00818 -0.00763 -0.00119 0.00936 17 5PZ 0.00023 -0.00003 0.00000 -0.00018 -0.00015 18 6D 0 0.00005 0.00015 -0.00009 0.00004 -0.00014 19 6D+1 -0.00000 0.00000 -0.00000 0.00001 0.00001 20 6D-1 -0.00001 0.00000 -0.00000 0.00001 0.00000 21 6D+2 0.00006 0.00001 -0.00004 0.00003 -0.00004 22 6D-2 0.00008 0.00013 -0.00013 -0.00004 -0.00010 23 7D 0 0.00041 -0.00110 0.00056 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1S 0.27861 314 2S 0.49904 315 3S 0.06825 316 4PX 0.00599 317 4PY 0.00708 318 4PZ 0.01133 319 19 H 1S 0.27861 320 2S 0.49922 321 3S 0.06838 322 4PX 0.00596 323 4PY 0.00702 324 4PZ 0.01141 325 20 H 1S 0.28106 326 2S 0.52698 327 3S 0.09441 328 4PX 0.00690 329 4PY 0.01409 330 4PZ 0.00629 331 21 H 1S 0.27800 332 2S 0.49116 333 3S 0.05937 334 4PX 0.00847 335 4PY 0.00454 336 4PZ 0.01125 337 22 H 1S 0.27809 338 2S 0.49985 339 3S 0.07565 340 4PX 0.00804 341 4PY 0.00478 342 4PZ 0.01142 343 23 H 1S 0.28022 344 2S 0.49750 345 3S 0.07727 346 4PX 0.00856 347 4PY 0.01152 348 4PZ 0.00525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.590787 -0.008418 0.110830 -0.051115 0.060746 -0.112228 2 C -0.008418 9.416854 -2.784132 0.884845 -1.649477 2.024802 3 C 0.110830 -2.784132 11.500204 -0.977294 0.318986 -1.433065 4 C -0.051115 0.884845 -0.977294 6.149046 -1.013912 0.961579 5 C 0.060746 -1.649477 0.318986 -1.013912 12.377071 -2.995404 6 C -0.112228 2.024802 -1.433065 0.961579 -2.995404 9.303636 7 C -0.353234 -2.776604 -0.210771 -0.233574 -0.411739 -2.769880 8 N 0.005817 -0.079326 0.118863 -0.045528 0.112570 -0.078846 9 H 0.016045 0.038476 -0.032117 0.006601 -0.008680 0.001043 10 H -0.032019 0.000083 -0.009865 0.006643 -0.033685 0.036155 11 C -0.034567 -0.099341 0.062927 -0.049447 0.127821 -0.001340 12 H 0.000070 -0.002471 0.006705 0.018532 -0.055357 -0.097587 13 H 0.001549 0.036369 -0.017071 0.005532 -0.047307 0.006065 14 H -0.001463 -0.020042 0.014686 -0.002958 0.066750 0.006148 15 H -0.002154 -0.022432 0.060607 -0.009515 0.286401 -0.046374 16 C -0.025872 -0.077133 -0.095397 -0.159776 -0.064932 0.000198 17 H -0.000058 0.002493 0.034170 -0.088050 -0.062035 0.025692 18 H 0.000014 0.030764 -0.088925 0.001580 -0.003865 0.021794 19 H -0.000590 -0.022308 -0.034890 -0.012821 0.044421 -0.018769 20 H 0.003314 -0.092132 0.264249 0.034735 0.099677 -0.025959 21 H 0.430221 0.001489 0.062902 -0.004053 0.014837 -0.020317 22 H 0.397452 0.005870 -0.047027 0.001006 -0.018429 0.036355 23 H 0.427787 -0.107312 -0.050485 0.036287 0.011900 -0.003555 7 8 9 10 11 12 1 C -0.353234 0.005817 0.016045 -0.032019 -0.034567 0.000070 2 C -2.776604 -0.079326 0.038476 0.000083 -0.099341 -0.002471 3 C -0.210771 0.118863 -0.032117 -0.009865 0.062927 0.006705 4 C -0.233574 -0.045528 0.006601 0.006643 -0.049447 0.018532 5 C -0.411739 0.112570 -0.008680 -0.033685 0.127821 -0.055357 6 C -2.769880 -0.078846 0.001043 0.036155 -0.001340 -0.097587 7 C 14.016453 -0.044628 -0.005530 0.000712 -0.402670 0.071407 8 N -0.044628 6.794271 0.355986 0.355619 0.003849 -0.000992 9 H -0.005530 0.355986 0.471354 -0.033793 -0.032012 -0.000055 10 H 0.000712 0.355619 -0.033793 0.471623 0.016264 -0.000018 11 C -0.402670 0.003849 -0.032012 0.016264 5.598414 0.428976 12 H 0.071407 -0.000992 -0.000055 -0.000018 0.428976 0.551106 13 H -0.035590 -0.005757 0.008305 0.000293 0.396972 -0.024033 14 H -0.137594 0.013616 -0.005381 -0.000002 0.430966 -0.021026 15 H 0.043759 -0.001008 -0.000061 0.000038 0.003372 0.005945 16 C 0.252344 0.002789 0.000199 0.000270 -0.028067 -0.000213 17 H 0.000686 -0.000015 0.000000 -0.000000 -0.000128 -0.000004 18 H -0.003439 0.000049 0.000001 0.000001 0.000153 -0.000001 19 H 0.007216 -0.000090 -0.000001 -0.000001 -0.000017 0.000003 20 H 0.037203 -0.001008 0.000038 -0.000057 -0.001846 -0.000000 21 H -0.127173 0.013287 0.000003 -0.005344 -0.001449 0.000002 22 H -0.029965 -0.006021 0.000300 0.008151 0.001542 -0.000002 23 H 0.056262 -0.000869 -0.000019 -0.000041 0.000105 -0.000000 13 14 15 16 17 18 1 C 0.001549 -0.001463 -0.002154 -0.025872 -0.000058 0.000014 2 C 0.036369 -0.020042 -0.022432 -0.077133 0.002493 0.030764 3 C -0.017071 0.014686 0.060607 -0.095397 0.034170 -0.088925 4 C 0.005532 -0.002958 -0.009515 -0.159776 -0.088050 0.001580 5 C -0.047307 0.066750 0.286401 -0.064932 -0.062035 -0.003865 6 C 0.006065 0.006148 -0.046374 0.000198 0.025692 0.021794 7 C -0.035590 -0.137594 0.043759 0.252344 0.000686 -0.003439 8 N -0.005757 0.013616 -0.001008 0.002789 -0.000015 0.000049 9 H 0.008305 -0.005381 -0.000061 0.000199 0.000000 0.000001 10 H 0.000293 -0.000002 0.000038 0.000270 -0.000000 0.000001 11 C 0.396972 0.430966 0.003372 -0.028067 -0.000128 0.000153 12 H -0.024033 -0.021026 0.005945 -0.000213 -0.000004 -0.000001 13 H 0.599942 -0.047405 0.000350 0.000028 0.000001 0.000001 14 H -0.047405 0.557109 0.000121 -0.000357 0.000001 -0.000002 15 H 0.000350 0.000121 0.605333 0.001219 0.005877 0.000160 16 C 0.000028 -0.000357 0.001219 5.461718 0.454711 0.398830 17 H 0.000001 0.000001 0.005877 0.454711 0.568220 -0.026066 18 H 0.000001 -0.000002 0.000160 0.398830 -0.026066 0.579907 19 H -0.000003 0.000000 0.000005 0.396001 -0.026125 -0.042368 20 H -0.000002 -0.000004 -0.000589 -0.001406 -0.000119 0.001734 21 H 0.000001 -0.000015 -0.000004 -0.000200 -0.000001 -0.000006 22 H -0.000000 0.000001 -0.000002 0.000031 -0.000001 0.000005 23 H -0.000002 0.000002 -0.000001 -0.000482 0.000003 -0.000020 19 20 21 22 23 1 C -0.000590 0.003314 0.430221 0.397452 0.427787 2 C -0.022308 -0.092132 0.001489 0.005870 -0.107312 3 C -0.034890 0.264249 0.062902 -0.047027 -0.050485 4 C -0.012821 0.034735 -0.004053 0.001006 0.036287 5 C 0.044421 0.099677 0.014837 -0.018429 0.011900 6 C -0.018769 -0.025959 -0.020317 0.036355 -0.003555 7 C 0.007216 0.037203 -0.127173 -0.029965 0.056262 8 N -0.000090 -0.001008 0.013287 -0.006021 -0.000869 9 H -0.000001 0.000038 0.000003 0.000300 -0.000019 10 H -0.000001 -0.000057 -0.005344 0.008151 -0.000041 11 C -0.000017 -0.001846 -0.001449 0.001542 0.000105 12 H 0.000003 -0.000000 0.000002 -0.000002 -0.000000 13 H -0.000003 -0.000002 0.000001 -0.000000 -0.000002 14 H 0.000000 -0.000004 -0.000015 0.000001 0.000002 15 H 0.000005 -0.000589 -0.000004 -0.000002 -0.000001 16 C 0.396001 -0.001406 -0.000200 0.000031 -0.000482 17 H -0.026125 -0.000119 -0.000001 -0.000001 0.000003 18 H -0.042368 0.001734 -0.000006 0.000005 -0.000020 19 H 0.579703 0.001243 0.000003 -0.000007 -0.000001 20 H 0.001243 0.604434 0.000147 0.000368 0.005710 21 H 0.000003 0.000147 0.556609 -0.047186 -0.020956 22 H -0.000007 0.000368 -0.047186 0.599309 -0.023926 23 H -0.000001 0.005710 -0.020956 -0.023926 0.549940 Mulliken charges: 1 1 C -0.422914 2 C 1.299082 3 C -0.774088 4 C 0.541657 5 C -1.156355 6 C 1.179855 7 C -0.943649 8 N -0.512628 9 H 0.219299 10 H 0.218974 11 C -0.420478 12 H 0.119014 13 H 0.121762 14 H 0.146850 15 H 0.068955 16 C -0.514502 17 H 0.110749 18 H 0.129699 19 H 0.129397 20 H 0.070270 21 H 0.147204 22 H 0.122173 23 H 0.119674 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033863 2 C 1.299082 3 C -0.703818 4 C 0.541657 5 C -1.087400 6 C 1.179855 7 C -0.943649 8 N -0.074355 11 C -0.032853 16 C -0.144657 Electronic spatial extent (au): = 1612.2420 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0881 Y= 0.0470 Z= 0.8849 Tot= 1.4033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4570 YY= -57.1261 ZZ= -65.8573 XY= 0.0573 XZ= -3.2201 YZ= 0.0173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3565 YY= 2.6874 ZZ= -6.0438 XY= 0.0573 XZ= -3.2201 YZ= 0.0173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.9390 YYY= -0.3179 ZZZ= 0.4604 XYY= -3.8416 XXY= 0.1423 XXZ= 10.2791 XZZ= -2.0651 YZZ= 0.6317 YYZ= -0.0324 XYZ= -0.0638 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1177.7932 YYYY= -918.2366 ZZZZ= -98.4038 XXXY= -0.1195 XXXZ= -33.6369 YYYX= -2.1679 YYYZ= -0.0028 ZZZX= -2.4381 ZZZY= 0.0418 XXYY= -340.3991 XXZZ= -225.7583 YYZZ= -176.5005 XXYZ= 0.1417 YYXZ= -1.7222 ZZXY= 2.1671 N-N= 5.149354243495D+02 E-N=-1.971196491813D+03 KE= 4.038235629890D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.318086 22.048688 2 O -10.200995 15.953734 3 O -10.170206 15.952463 4 O -10.169183 15.952335 5 O -10.167772 15.954032 6 O -10.167465 15.954165 7 O -10.163424 15.952721 8 O -10.158394 15.953918 9 O -10.157376 15.951560 10 O -10.157218 15.951769 11 O -0.920944 1.775590 12 O -0.841681 1.561997 13 O -0.781876 1.464221 14 O -0.764532 1.534167 15 O -0.701674 1.352005 16 O -0.678042 1.502888 17 O -0.668579 1.580697 18 O -0.583392 1.411317 19 O -0.567897 1.551373 20 O -0.519201 1.309092 21 O -0.511293 1.307621 22 O -0.448169 1.387038 23 O -0.439978 1.326825 24 O -0.432190 1.017829 25 O -0.416596 1.287039 26 O -0.416427 1.025660 27 O -0.409643 0.959616 28 O -0.402800 1.222385 29 O -0.402509 1.162038 30 O -0.387752 1.177239 31 O -0.366359 1.275857 32 O -0.353059 1.230237 33 O -0.339400 1.515737 34 O -0.331428 1.510132 35 O -0.302693 1.276830 36 O -0.236167 1.159730 37 O -0.199639 1.401239 38 V -0.006531 0.384742 39 V -0.003018 1.189049 40 V 0.009114 1.248756 41 V 0.013480 0.327208 42 V 0.013939 0.325416 43 V 0.032361 0.293812 44 V 0.034543 0.274639 45 V 0.042438 0.320713 46 V 0.049161 0.252615 47 V 0.055394 0.352834 48 V 0.060769 0.328302 49 V 0.063155 0.312344 50 V 0.065830 0.312348 51 V 0.078752 0.272529 52 V 0.079559 0.270721 53 V 0.093728 0.401297 54 V 0.094939 0.383989 55 V 0.101910 0.446457 56 V 0.104872 0.376614 57 V 0.115429 0.403862 58 V 0.119907 0.426310 59 V 0.129285 0.435295 60 V 0.135987 0.418035 61 V 0.141793 0.625805 62 V 0.147538 0.425315 63 V 0.154879 0.936250 64 V 0.158072 0.694935 65 V 0.163004 0.487590 66 V 0.168463 0.458594 67 V 0.171183 0.760027 68 V 0.179141 0.483304 69 V 0.182412 0.527433 70 V 0.186627 0.621478 71 V 0.193610 0.643028 72 V 0.197188 0.649680 73 V 0.201620 0.816959 74 V 0.208670 0.668754 75 V 0.216582 0.864278 76 V 0.220913 0.728139 77 V 0.223269 0.765697 78 V 0.227818 0.731242 79 V 0.233089 0.646977 80 V 0.234722 0.621552 81 V 0.237744 0.670299 82 V 0.243597 0.754702 83 V 0.245689 0.698410 84 V 0.252866 0.801347 85 V 0.253820 0.822550 86 V 0.260713 0.881295 87 V 0.267855 0.912115 88 V 0.281191 0.996864 89 V 0.282548 0.817766 90 V 0.291392 0.962089 91 V 0.295805 0.886158 92 V 0.302291 0.814394 93 V 0.305877 1.002466 94 V 0.319579 1.026739 95 V 0.331949 1.353637 96 V 0.335862 1.274363 97 V 0.340557 1.375937 98 V 0.372279 1.493209 99 V 0.384260 1.480830 100 V 0.396806 1.274519 101 V 0.404796 1.264620 102 V 0.408824 1.084526 103 V 0.423389 0.867207 104 V 0.450182 0.903373 105 V 0.459176 1.067224 106 V 0.479368 1.020241 107 V 0.494930 1.190068 108 V 0.506584 1.519122 109 V 0.509836 1.590681 110 V 0.526155 1.183543 111 V 0.531712 1.685635 112 V 0.538031 1.312410 113 V 0.550836 1.656449 114 V 0.554155 1.485231 115 V 0.562014 1.468984 116 V 0.568859 1.487072 117 V 0.576181 1.513710 118 V 0.578991 1.538455 119 V 0.582091 1.466183 120 V 0.590354 1.593282 121 V 0.598369 1.439131 122 V 0.606974 1.634637 123 V 0.618856 1.628605 124 V 0.623040 1.643598 125 V 0.635242 1.811561 126 V 0.642315 1.713970 127 V 0.643621 1.712684 128 V 0.646538 1.664543 129 V 0.658948 1.507832 130 V 0.667517 1.677850 131 V 0.672217 1.758258 132 V 0.678189 1.540293 133 V 0.681473 1.706403 134 V 0.695887 2.028682 135 V 0.705030 1.688719 136 V 0.724965 2.350098 137 V 0.731927 1.558644 138 V 0.739690 1.408001 139 V 0.744337 1.844068 140 V 0.748155 1.811632 141 V 0.750457 1.722596 142 V 0.759174 1.768769 143 V 0.797912 1.863900 144 V 0.802226 1.867050 145 V 0.822289 1.788593 146 V 0.826758 1.756932 147 V 0.836801 1.863011 148 V 0.849456 2.016809 149 V 0.859447 1.612745 150 V 0.861253 1.936374 151 V 0.872261 2.000332 152 V 0.877178 2.224380 153 V 0.896834 1.811938 154 V 0.902185 1.938805 155 V 0.911943 2.098760 156 V 0.952916 1.600229 157 V 0.954598 1.528349 158 V 0.962352 1.928101 159 V 0.985147 1.686494 160 V 0.999457 1.758485 161 V 1.006024 1.777820 162 V 1.026607 1.593449 163 V 1.037119 1.709110 164 V 1.043303 1.684602 165 V 1.092230 1.809893 166 V 1.102826 1.685729 167 V 1.108961 1.779068 168 V 1.128264 1.829034 169 V 1.139951 1.816931 170 V 1.159315 1.857969 171 V 1.164164 1.872672 172 V 1.169565 2.079296 173 V 1.216170 1.984470 174 V 1.220593 1.915151 175 V 1.225648 1.863749 176 V 1.234315 1.969590 177 V 1.241849 2.145335 178 V 1.272304 2.103832 179 V 1.291504 2.271904 180 V 1.313588 2.200284 181 V 1.326308 2.234214 182 V 1.337114 2.332999 183 V 1.342882 2.183568 184 V 1.349954 2.325831 185 V 1.356244 2.562880 186 V 1.373997 2.186739 187 V 1.402649 2.476398 188 V 1.416002 2.281966 189 V 1.421993 2.460429 190 V 1.426865 2.621104 191 V 1.449364 2.605020 192 V 1.459505 2.184298 193 V 1.478045 2.152481 194 V 1.479272 2.295059 195 V 1.496690 2.238295 196 V 1.547674 2.506768 197 V 1.583408 3.253151 198 V 1.605758 2.543524 199 V 1.626234 2.359946 200 V 1.648844 2.636019 201 V 1.669225 2.580133 202 V 1.719880 2.870521 203 V 1.729091 2.889273 204 V 1.754420 2.477777 205 V 1.769630 3.046694 206 V 1.779704 2.818584 207 V 1.807513 2.675128 208 V 1.820166 2.726347 209 V 1.854459 2.740543 210 V 1.864979 2.761144 211 V 1.870769 2.777110 212 V 1.893609 3.192162 213 V 1.915170 2.887761 214 V 1.939059 2.862615 215 V 1.965895 2.868362 216 V 1.983222 3.149104 217 V 2.007685 3.112439 218 V 2.010617 2.975183 219 V 2.028118 2.790917 220 V 2.068158 3.142392 221 V 2.095450 3.093677 222 V 2.180687 3.768082 223 V 2.188589 3.739244 224 V 2.203622 3.876804 225 V 2.208425 3.921014 226 V 2.250812 3.823384 227 V 2.263328 4.088933 228 V 2.308868 3.905411 229 V 2.323016 3.469764 230 V 2.330768 3.596577 231 V 2.337847 3.498459 232 V 2.353529 3.605483 233 V 2.364754 4.084918 234 V 2.369232 3.477174 235 V 2.372804 4.196800 236 V 2.393753 3.564598 237 V 2.405190 3.622132 238 V 2.438731 3.412993 239 V 2.453844 3.319174 240 V 2.476660 3.487352 241 V 2.579401 4.465353 242 V 2.613794 3.964126 243 V 2.620791 3.876363 244 V 2.622124 4.151220 245 V 2.647160 4.110642 246 V 2.653866 4.156687 247 V 2.660161 4.102422 248 V 2.705215 5.943085 249 V 2.707487 4.578970 250 V 2.752287 4.444167 251 V 2.764103 4.170247 252 V 2.772822 4.204732 253 V 2.787270 4.668990 254 V 2.815460 4.498640 255 V 2.855938 4.511802 256 V 2.886426 5.984838 257 V 2.899879 4.634811 258 V 2.923422 5.627000 259 V 2.937499 5.639859 260 V 2.948175 5.689810 261 V 2.956937 5.398523 262 V 2.979900 5.429041 263 V 3.038736 4.880427 264 V 3.096192 5.636950 265 V 3.109693 5.709529 266 V 3.146838 5.626670 267 V 3.171483 5.578854 268 V 3.178604 5.493537 269 V 3.191048 6.078217 270 V 3.210336 5.727988 271 V 3.229224 5.994973 272 V 3.238841 5.360243 273 V 3.248190 5.881044 274 V 3.271591 5.793572 275 V 3.288142 5.486170 276 V 3.307205 5.692383 277 V 3.320464 5.636607 278 V 3.337120 5.119929 279 V 3.368207 5.141362 280 V 3.386301 6.051350 281 V 3.409230 5.368660 282 V 3.418484 5.839275 283 V 3.428113 5.211066 284 V 3.450934 5.871741 285 V 3.490310 5.252952 286 V 3.499165 5.639986 287 V 3.511744 6.213908 288 V 3.513426 5.772298 289 V 3.516250 5.248170 290 V 3.534216 6.024827 291 V 3.538664 5.329929 292 V 3.571178 6.129794 293 V 3.607264 6.002336 294 V 3.628851 5.769576 295 V 3.652968 5.970485 296 V 3.673965 6.109203 297 V 3.675712 5.546333 298 V 3.681983 5.400466 299 V 3.695684 5.392749 300 V 3.731624 5.470598 301 V 3.747857 5.782484 302 V 3.763489 5.943077 303 V 3.776915 6.156862 304 V 3.805482 5.764588 305 V 3.828467 6.480266 306 V 3.850358 5.996730 307 V 3.884179 5.640356 308 V 3.906816 6.265652 309 V 3.955440 6.266433 310 V 3.976968 6.096661 311 V 3.992685 6.799143 312 V 4.014673 6.602072 313 V 4.059735 7.806168 314 V 4.116279 6.367183 315 V 4.129090 6.168097 316 V 4.179007 6.110146 317 V 4.187703 6.301228 318 V 4.213309 6.280880 319 V 4.217025 6.286477 320 V 4.227934 6.293507 321 V 4.229302 6.189297 322 V 4.232219 6.382777 323 V 4.358802 6.724805 324 V 4.369974 6.919160 325 V 4.396771 6.882380 326 V 4.455784 7.029934 327 V 4.644918 7.296232 328 V 4.715056 7.302237 329 V 4.874178 7.962173 330 V 4.895668 8.160880 331 V 4.925627 8.813391 332 V 5.024718 7.476486 333 V 5.069585 7.606012 334 V 5.116924 7.701605 335 V 5.133915 8.374447 336 V 5.330063 8.295467 337 V 5.398634 8.980797 338 V 5.405902 8.398974 339 V 23.661954 60.259829 340 V 23.939766 60.308358 341 V 23.958370 60.320767 342 V 24.023771 60.331315 343 V 24.160680 60.457640 344 V 24.178908 60.456304 345 V 24.201435 60.482935 346 V 24.221036 60.491063 347 V 24.325707 60.538370 348 V 35.749029 89.030373 Total kinetic energy from orbitals= 4.038235629890D+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: C9H13N mesitylamine C1 Storage needed: 365270 in NPA, 486016 in NBO (********** available) GSVD: LWork= 53400 too small for GESVD, short by 80370 words or 80370 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99930 -10.02332 2 C 1 S Val( 2S) 1.07540 -0.24122 3 C 1 S Ryd( 3S) 0.00069 0.92931 4 C 1 S Ryd( 4S) 0.00007 1.90772 5 C 1 S Ryd( 5S) 0.00000 21.93604 6 C 1 px Val( 2p) 1.18752 -0.09441 7 C 1 px Ryd( 4p) 0.00312 0.59342 8 C 1 px Ryd( 3p) 0.00013 0.41072 9 C 1 px Ryd( 5p) 0.00003 3.22646 10 C 1 py Val( 2p) 1.11778 -0.08934 11 C 1 py Ryd( 4p) 0.00196 0.61419 12 C 1 py Ryd( 3p) 0.00030 0.39360 13 C 1 py Ryd( 5p) 0.00009 3.20582 14 C 1 pz Val( 2p) 1.20015 -0.09577 15 C 1 pz Ryd( 4p) 0.00042 0.52459 16 C 1 pz Ryd( 3p) 0.00014 0.32974 17 C 1 pz Ryd( 5p) 0.00004 3.06171 18 C 1 dxy Ryd( 3d) 0.00125 1.93907 19 C 1 dxy Ryd( 4d) 0.00014 3.17120 20 C 1 dxz Ryd( 3d) 0.00161 1.83777 21 C 1 dxz Ryd( 4d) 0.00005 3.03883 22 C 1 dyz Ryd( 3d) 0.00030 1.56225 23 C 1 dyz Ryd( 4d) 0.00005 2.65843 24 C 1 dx2y2 Ryd( 3d) 0.00053 1.81090 25 C 1 dx2y2 Ryd( 4d) 0.00008 3.07120 26 C 1 dz2 Ryd( 3d) 0.00117 1.84849 27 C 1 dz2 Ryd( 4d) 0.00008 3.08683 28 C 2 S Cor( 1S) 1.99896 -10.02169 29 C 2 S Val( 2S) 0.87221 -0.11848 30 C 2 S Ryd( 4S) 0.00057 1.11525 31 C 2 S Ryd( 3S) 0.00011 1.08132 32 C 2 S Ryd( 5S) 0.00001 21.31755 33 C 2 px Val( 2p) 1.08447 -0.04163 34 C 2 px Ryd( 4p) 0.00377 1.24709 35 C 2 px Ryd( 3p) 0.00030 0.64225 36 C 2 px Ryd( 5p) 0.00013 3.64074 37 C 2 py Val( 2p) 1.05231 -0.04379 38 C 2 py Ryd( 4p) 0.00422 1.27799 39 C 2 py Ryd( 3p) 0.00037 0.74391 40 C 2 py Ryd( 5p) 0.00012 3.55514 41 C 2 pz Val( 2p) 1.03801 -0.09093 42 C 2 pz Ryd( 4p) 0.00151 0.60733 43 C 2 pz Ryd( 3p) 0.00050 0.46082 44 C 2 pz Ryd( 5p) 0.00007 2.77479 45 C 2 dxy Ryd( 3d) 0.00079 2.02323 46 C 2 dxy Ryd( 4d) 0.00084 3.76774 47 C 2 dxz Ryd( 3d) 0.00029 1.29698 48 C 2 dxz Ryd( 4d) 0.00023 3.39146 49 C 2 dyz Ryd( 3d) 0.00037 1.28500 50 C 2 dyz Ryd( 4d) 0.00024 3.36696 51 C 2 dx2y2 Ryd( 3d) 0.00059 2.02843 52 C 2 dx2y2 Ryd( 4d) 0.00068 3.82319 53 C 2 dz2 Ryd( 3d) 0.00106 1.98910 54 C 2 dz2 Ryd( 4d) 0.00003 3.53803 55 C 3 S Cor( 1S) 1.99895 -10.00331 56 C 3 S Val( 2S) 0.92162 -0.12421 57 C 3 S Ryd( 4S) 0.00099 1.67427 58 C 3 S Ryd( 3S) 0.00008 1.00991 59 C 3 S Ryd( 5S) 0.00001 20.86710 60 C 3 px Val( 2p) 1.08636 -0.03173 61 C 3 px Ryd( 4p) 0.00389 1.03248 62 C 3 px Ryd( 3p) 0.00036 0.70578 63 C 3 px Ryd( 5p) 0.00013 3.43463 64 C 3 py Val( 2p) 1.14486 -0.03801 65 C 3 py Ryd( 4p) 0.00562 1.18798 66 C 3 py Ryd( 3p) 0.00032 0.62108 67 C 3 py Ryd( 5p) 0.00011 3.47231 68 C 3 pz Val( 2p) 1.02148 -0.09374 69 C 3 pz Ryd( 4p) 0.00096 0.54613 70 C 3 pz Ryd( 3p) 0.00064 0.36705 71 C 3 pz Ryd( 5p) 0.00001 2.84002 72 C 3 dxy Ryd( 3d) 0.00085 2.19979 73 C 3 dxy Ryd( 4d) 0.00071 3.76465 74 C 3 dxz Ryd( 3d) 0.00040 1.39129 75 C 3 dxz Ryd( 4d) 0.00012 3.15161 76 C 3 dyz Ryd( 3d) 0.00026 1.32865 77 C 3 dyz Ryd( 4d) 0.00008 3.08108 78 C 3 dx2y2 Ryd( 3d) 0.00084 2.14205 79 C 3 dx2y2 Ryd( 4d) 0.00043 3.71929 80 C 3 dz2 Ryd( 3d) 0.00144 1.87517 81 C 3 dz2 Ryd( 4d) 0.00004 3.43452 82 C 4 S Cor( 1S) 1.99902 -10.01547 83 C 4 S Val( 2S) 0.87860 -0.11574 84 C 4 S Ryd( 3S) 0.00046 1.37697 85 C 4 S Ryd( 4S) 0.00016 2.08711 86 C 4 S Ryd( 5S) 0.00000 20.07094 87 C 4 px Val( 2p) 1.05902 -0.03812 88 C 4 px Ryd( 4p) 0.00543 1.41422 89 C 4 px Ryd( 3p) 0.00033 0.93586 90 C 4 px Ryd( 5p) 0.00008 3.30867 91 C 4 py Val( 2p) 1.08405 -0.03125 92 C 4 py Ryd( 4p) 0.00346 1.04037 93 C 4 py Ryd( 3p) 0.00036 0.69865 94 C 4 py Ryd( 5p) 0.00013 3.52621 95 C 4 pz Val( 2p) 1.02199 -0.08300 96 C 4 pz Ryd( 3p) 0.00151 0.60315 97 C 4 pz Ryd( 4p) 0.00036 0.64964 98 C 4 pz Ryd( 5p) 0.00008 2.55576 99 C 4 dxy Ryd( 3d) 0.00071 1.92574 100 C 4 dxy Ryd( 4d) 0.00090 3.82242 101 C 4 dxz Ryd( 3d) 0.00024 1.13946 102 C 4 dxz Ryd( 4d) 0.00029 3.50963 103 C 4 dyz Ryd( 3d) 0.00006 1.19317 104 C 4 dyz Ryd( 4d) 0.00034 3.46937 105 C 4 dx2y2 Ryd( 3d) 0.00061 2.18913 106 C 4 dx2y2 Ryd( 4d) 0.00072 3.69935 107 C 4 dz2 Ryd( 3d) 0.00098 1.76390 108 C 4 dz2 Ryd( 4d) 0.00005 3.58263 109 C 5 S Cor( 1S) 1.99895 -10.00335 110 C 5 S Val( 2S) 0.92248 -0.12447 111 C 5 S Ryd( 4S) 0.00090 1.73029 112 C 5 S Ryd( 3S) 0.00008 0.96692 113 C 5 S Ryd( 5S) 0.00002 20.77478 114 C 5 px Val( 2p) 1.08409 -0.03149 115 C 5 px Ryd( 4p) 0.00379 1.00502 116 C 5 px Ryd( 3p) 0.00036 0.69887 117 C 5 px Ryd( 5p) 0.00012 3.46375 118 C 5 py Val( 2p) 1.14446 -0.03675 119 C 5 py Ryd( 4p) 0.00556 1.19100 120 C 5 py Ryd( 3p) 0.00034 0.64090 121 C 5 py Ryd( 5p) 0.00011 3.47105 122 C 5 pz Val( 2p) 1.02408 -0.09362 123 C 5 pz Ryd( 4p) 0.00104 0.53679 124 C 5 pz Ryd( 3p) 0.00063 0.36580 125 C 5 pz Ryd( 5p) 0.00001 2.83438 126 C 5 dxy Ryd( 3d) 0.00085 2.22840 127 C 5 dxy Ryd( 4d) 0.00070 3.76039 128 C 5 dxz Ryd( 3d) 0.00040 1.41408 129 C 5 dxz Ryd( 4d) 0.00009 3.13163 130 C 5 dyz Ryd( 3d) 0.00027 1.34626 131 C 5 dyz Ryd( 4d) 0.00007 3.05842 132 C 5 dx2y2 Ryd( 3d) 0.00092 2.14458 133 C 5 dx2y2 Ryd( 4d) 0.00041 3.70685 134 C 5 dz2 Ryd( 3d) 0.00142 1.89939 135 C 5 dz2 Ryd( 4d) 0.00005 3.42322 136 C 6 S Cor( 1S) 1.99895 -10.02061 137 C 6 S Val( 2S) 0.87165 -0.11769 138 C 6 S Ryd( 4S) 0.00059 1.10802 139 C 6 S Ryd( 3S) 0.00011 1.05444 140 C 6 S Ryd( 5S) 0.00001 21.34053 141 C 6 px Val( 2p) 1.08468 -0.04205 142 C 6 px Ryd( 4p) 0.00379 1.23835 143 C 6 px Ryd( 3p) 0.00030 0.63290 144 C 6 px Ryd( 5p) 0.00013 3.63913 145 C 6 py Val( 2p) 1.05333 -0.04334 146 C 6 py Ryd( 4p) 0.00428 1.28054 147 C 6 py Ryd( 3p) 0.00037 0.74439 148 C 6 py Ryd( 5p) 0.00012 3.56075 149 C 6 pz Val( 2p) 1.04148 -0.09040 150 C 6 pz Ryd( 4p) 0.00159 0.60678 151 C 6 pz Ryd( 3p) 0.00051 0.46370 152 C 6 pz Ryd( 5p) 0.00007 2.77803 153 C 6 dxy Ryd( 3d) 0.00078 2.04181 154 C 6 dxy Ryd( 4d) 0.00083 3.76713 155 C 6 dxz Ryd( 3d) 0.00027 1.29657 156 C 6 dxz Ryd( 4d) 0.00025 3.38986 157 C 6 dyz Ryd( 3d) 0.00037 1.28595 158 C 6 dyz Ryd( 4d) 0.00025 3.36596 159 C 6 dx2y2 Ryd( 3d) 0.00059 2.02155 160 C 6 dx2y2 Ryd( 4d) 0.00068 3.82150 161 C 6 dz2 Ryd( 3d) 0.00106 1.98799 162 C 6 dz2 Ryd( 4d) 0.00003 3.53562 163 C 7 S Cor( 1S) 1.99880 -10.05396 164 C 7 S Val( 2S) 0.82519 -0.10148 165 C 7 S Ryd( 3S) 0.00080 1.45433 166 C 7 S Ryd( 4S) 0.00008 2.40396 167 C 7 S Ryd( 5S) 0.00001 19.22939 168 C 7 px Val( 2p) 0.90181 -0.03112 169 C 7 px Ryd( 4p) 0.00641 1.19354 170 C 7 px Ryd( 3p) 0.00029 0.44121 171 C 7 px Ryd( 5p) 0.00017 3.55551 172 C 7 py Val( 2p) 1.10122 -0.04417 173 C 7 py Ryd( 4p) 0.00391 1.28520 174 C 7 py Ryd( 3p) 0.00025 0.51553 175 C 7 py Ryd( 5p) 0.00016 3.44700 176 C 7 pz Val( 2p) 0.99568 -0.09661 177 C 7 pz Ryd( 4p) 0.00085 0.63385 178 C 7 pz Ryd( 3p) 0.00055 0.33890 179 C 7 pz Ryd( 5p) 0.00003 2.87471 180 C 7 dxy Ryd( 3d) 0.00060 2.53279 181 C 7 dxy Ryd( 4d) 0.00050 3.56488 182 C 7 dxz Ryd( 3d) 0.00081 2.08663 183 C 7 dxz Ryd( 4d) 0.00022 2.57100 184 C 7 dyz Ryd( 3d) 0.00038 2.06769 185 C 7 dyz Ryd( 4d) 0.00010 2.61559 186 C 7 dx2y2 Ryd( 3d) 0.00078 2.48506 187 C 7 dx2y2 Ryd( 4d) 0.00088 3.52815 188 C 7 dz2 Ryd( 3d) 0.00084 2.43622 189 C 7 dz2 Ryd( 4d) 0.00032 2.95050 190 N 8 S Cor( 1S) 1.99943 -14.14367 191 N 8 S Val( 2S) 1.34287 -0.55528 192 N 8 S Ryd( 4S) 0.00022 1.62086 193 N 8 S Ryd( 3S) 0.00016 1.01585 194 N 8 S Ryd( 5S) 0.00000 35.16626 195 N 8 px Val( 2p) 1.30900 -0.21216 196 N 8 px Ryd( 3p) 0.00247 0.60637 197 N 8 px Ryd( 4p) 0.00045 0.83473 198 N 8 px Ryd( 5p) 0.00008 4.41595 199 N 8 py Val( 2p) 1.36616 -0.20203 200 N 8 py Ryd( 3p) 0.00233 0.73879 201 N 8 py Ryd( 4p) 0.00016 0.88815 202 N 8 py Ryd( 5p) 0.00001 4.52482 203 N 8 pz Val( 2p) 1.76100 -0.24054 204 N 8 pz Ryd( 3p) 0.00712 0.42570 205 N 8 pz Ryd( 4p) 0.00010 0.77401 206 N 8 pz Ryd( 5p) 0.00001 3.88147 207 N 8 dxy Ryd( 3d) 0.00037 1.64997 208 N 8 dxy Ryd( 4d) 0.00017 5.09585 209 N 8 dxz Ryd( 3d) 0.00179 1.39097 210 N 8 dxz Ryd( 4d) 0.00004 4.90653 211 N 8 dyz Ryd( 3d) 0.00373 1.43148 212 N 8 dyz Ryd( 4d) 0.00001 4.94517 213 N 8 dx2y2 Ryd( 3d) 0.00235 1.67510 214 N 8 dx2y2 Ryd( 4d) 0.00003 5.05584 215 N 8 dz2 Ryd( 3d) 0.00316 1.41004 216 N 8 dz2 Ryd( 4d) 0.00006 4.87728 217 H 9 S Val( 1S) 0.62477 0.08805 218 H 9 S Ryd( 2S) 0.00074 1.00460 219 H 9 S Ryd( 3S) 0.00021 1.98784 220 H 9 px Ryd( 2p) 0.00023 2.32090 221 H 9 py Ryd( 2p) 0.00024 2.65403 222 H 9 pz Ryd( 2p) 0.00049 2.11715 223 H 10 S Val( 1S) 0.62492 0.08787 224 H 10 S Ryd( 2S) 0.00075 1.00189 225 H 10 S Ryd( 3S) 0.00021 1.98925 226 H 10 px Ryd( 2p) 0.00023 2.31724 227 H 10 py Ryd( 2p) 0.00024 2.65464 228 H 10 pz Ryd( 2p) 0.00049 2.12079 229 C 11 S Cor( 1S) 1.99930 -10.02306 230 C 11 S Val( 2S) 1.07531 -0.24075 231 C 11 S Ryd( 3S) 0.00067 0.93002 232 C 11 S Ryd( 4S) 0.00006 1.93738 233 C 11 S Ryd( 5S) 0.00000 21.90772 234 C 11 px Val( 2p) 1.18678 -0.09400 235 C 11 px Ryd( 4p) 0.00311 0.59242 236 C 11 px Ryd( 3p) 0.00013 0.41224 237 C 11 px Ryd( 5p) 0.00003 3.22539 238 C 11 py Val( 2p) 1.11841 -0.08896 239 C 11 py Ryd( 4p) 0.00196 0.61452 240 C 11 py Ryd( 3p) 0.00030 0.39349 241 C 11 py Ryd( 5p) 0.00009 3.20826 242 C 11 pz Val( 2p) 1.20012 -0.09539 243 C 11 pz Ryd( 4p) 0.00043 0.52498 244 C 11 pz Ryd( 3p) 0.00014 0.33137 245 C 11 pz Ryd( 5p) 0.00004 3.06058 246 C 11 dxy Ryd( 3d) 0.00126 1.94276 247 C 11 dxy Ryd( 4d) 0.00014 3.16967 248 C 11 dxz Ryd( 3d) 0.00161 1.84227 249 C 11 dxz Ryd( 4d) 0.00006 3.03632 250 C 11 dyz Ryd( 3d) 0.00030 1.56611 251 C 11 dyz Ryd( 4d) 0.00005 2.65433 252 C 11 dx2y2 Ryd( 3d) 0.00052 1.81357 253 C 11 dx2y2 Ryd( 4d) 0.00008 3.06673 254 C 11 dz2 Ryd( 3d) 0.00116 1.85222 255 C 11 dz2 Ryd( 4d) 0.00008 3.08441 256 H 12 S Val( 1S) 0.78815 0.04040 257 H 12 S Ryd( 2S) 0.00072 0.91480 258 H 12 S Ryd( 3S) 0.00009 1.88458 259 H 12 px Ryd( 2p) 0.00015 2.39131 260 H 12 py Ryd( 2p) 0.00020 2.64141 261 H 12 pz Ryd( 2p) 0.00011 1.94629 262 H 13 S Val( 1S) 0.80066 0.02300 263 H 13 S Ryd( 2S) 0.00118 0.65233 264 H 13 S Ryd( 3S) 0.00010 2.20877 265 H 13 px Ryd( 2p) 0.00014 2.29087 266 H 13 py Ryd( 2p) 0.00013 2.10651 267 H 13 pz Ryd( 2p) 0.00021 2.53551 268 H 14 S Val( 1S) 0.78914 0.03456 269 H 14 S Ryd( 2S) 0.00122 0.62575 270 H 14 S Ryd( 3S) 0.00010 2.22418 271 H 14 px Ryd( 2p) 0.00014 2.32426 272 H 14 py Ryd( 2p) 0.00012 2.11444 273 H 14 pz Ryd( 2p) 0.00019 2.53606 274 H 15 S Val( 1S) 0.80336 0.05607 275 H 15 S Ryd( 2S) 0.00083 1.48596 276 H 15 S Ryd( 3S) 0.00012 1.63320 277 H 15 px Ryd( 2p) 0.00013 2.72662 278 H 15 py Ryd( 2p) 0.00034 2.87506 279 H 15 pz Ryd( 2p) 0.00019 1.97645 280 C 16 S Cor( 1S) 1.99931 -10.01434 281 C 16 S Val( 2S) 1.07541 -0.23130 282 C 16 S Ryd( 3S) 0.00042 0.99105 283 C 16 S Ryd( 4S) 0.00005 1.81043 284 C 16 S Ryd( 5S) 0.00000 22.05899 285 C 16 px Val( 2p) 1.07815 -0.07588 286 C 16 px Ryd( 4p) 0.00111 0.54423 287 C 16 px Ryd( 3p) 0.00031 0.39858 288 C 16 px Ryd( 5p) 0.00009 3.14349 289 C 16 py Val( 2p) 1.21144 -0.08517 290 C 16 py Ryd( 4p) 0.00346 0.62931 291 C 16 py Ryd( 3p) 0.00007 0.36724 292 C 16 py Ryd( 5p) 0.00004 3.25271 293 C 16 pz Val( 2p) 1.20410 -0.08615 294 C 16 pz Ryd( 4p) 0.00043 0.53561 295 C 16 pz Ryd( 3p) 0.00005 0.32352 296 C 16 pz Ryd( 5p) 0.00004 3.06290 297 C 16 dxy Ryd( 3d) 0.00039 1.81878 298 C 16 dxy Ryd( 4d) 0.00010 3.01505 299 C 16 dxz Ryd( 3d) 0.00088 1.68333 300 C 16 dxz Ryd( 4d) 0.00002 2.77986 301 C 16 dyz Ryd( 3d) 0.00112 1.74725 302 C 16 dyz Ryd( 4d) 0.00007 2.89395 303 C 16 dx2y2 Ryd( 3d) 0.00144 1.95707 304 C 16 dx2y2 Ryd( 4d) 0.00005 3.18567 305 C 16 dz2 Ryd( 3d) 0.00113 1.85547 306 C 16 dz2 Ryd( 4d) 0.00007 3.06854 307 H 17 S Val( 1S) 0.79728 0.04097 308 H 17 S Ryd( 2S) 0.00070 0.78656 309 H 17 S Ryd( 3S) 0.00009 2.02222 310 H 17 px Ryd( 2p) 0.00013 2.29924 311 H 17 py Ryd( 2p) 0.00022 2.70819 312 H 17 pz Ryd( 2p) 0.00010 1.94396 313 H 18 S Val( 1S) 0.79363 0.04027 314 H 18 S Ryd( 2S) 0.00078 0.65129 315 H 18 S Ryd( 3S) 0.00010 2.22180 316 H 18 px Ryd( 2p) 0.00014 2.21991 317 H 18 py Ryd( 2p) 0.00013 2.17794 318 H 18 pz Ryd( 2p) 0.00019 2.52235 319 H 19 S Val( 1S) 0.79400 0.03992 320 H 19 S Ryd( 2S) 0.00079 0.64535 321 H 19 S Ryd( 3S) 0.00010 2.22763 322 H 19 px Ryd( 2p) 0.00014 2.21729 323 H 19 py Ryd( 2p) 0.00013 2.17180 324 H 19 pz Ryd( 2p) 0.00019 2.53008 325 H 20 S Val( 1S) 0.80334 0.05444 326 H 20 S Ryd( 2S) 0.00075 1.49085 327 H 20 S Ryd( 3S) 0.00012 1.62147 328 H 20 px Ryd( 2p) 0.00014 2.72947 329 H 20 py Ryd( 2p) 0.00034 2.87241 330 H 20 pz Ryd( 2p) 0.00019 1.97486 331 H 21 S Val( 1S) 0.78890 0.03434 332 H 21 S Ryd( 2S) 0.00123 0.62647 333 H 21 S Ryd( 3S) 0.00010 2.22219 334 H 21 px Ryd( 2p) 0.00014 2.32466 335 H 21 py Ryd( 2p) 0.00012 2.11672 336 H 21 pz Ryd( 2p) 0.00019 2.53412 337 H 22 S Val( 1S) 0.80054 0.02266 338 H 22 S Ryd( 2S) 0.00118 0.65191 339 H 22 S Ryd( 3S) 0.00010 2.20794 340 H 22 px Ryd( 2p) 0.00014 2.28636 341 H 22 py Ryd( 2p) 0.00013 2.10908 342 H 22 pz Ryd( 2p) 0.00021 2.53724 343 H 23 S Val( 1S) 0.78809 0.04007 344 H 23 S Ryd( 2S) 0.00073 0.90972 345 H 23 S Ryd( 3S) 0.00009 1.89047 346 H 23 px Ryd( 2p) 0.00015 2.39478 347 H 23 py Ryd( 2p) 0.00020 2.63766 348 H 23 pz Ryd( 2p) 0.00011 1.94624 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 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 N 8 Population inversion found on atom C 11 Population inversion found on atom C 16 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.59241 1.99930 4.58085 0.01225 6.59241 C 2 -0.06277 1.99896 4.04700 0.01682 6.06277 C 3 -0.19155 1.99895 4.17432 0.01829 6.19155 C 4 -0.05996 1.99902 4.04366 0.01728 6.05996 C 5 -0.19219 1.99895 4.17510 0.01813 6.19219 C 6 -0.06710 1.99895 4.05114 0.01701 6.06710 C 7 0.15836 1.99880 3.82390 0.01893 5.84164 N 8 -0.80326 1.99943 5.77903 0.02481 7.80326 H 9 0.37332 0.00000 0.62477 0.00191 0.62668 H 10 0.37317 0.00000 0.62492 0.00191 0.62683 C 11 -0.59214 1.99930 4.58062 0.01222 6.59214 H 12 0.21060 0.00000 0.78815 0.00126 0.78940 H 13 0.19759 0.00000 0.80066 0.00176 0.80241 H 14 0.20908 0.00000 0.78914 0.00177 0.79092 H 15 0.19503 0.00000 0.80336 0.00161 0.80497 C 16 -0.57972 1.99931 4.56910 0.01132 6.57972 H 17 0.20149 0.00000 0.79728 0.00123 0.79851 H 18 0.20503 0.00000 0.79363 0.00134 0.79497 H 19 0.20465 0.00000 0.79400 0.00135 0.79535 H 20 0.19513 0.00000 0.80334 0.00154 0.80487 H 21 0.20933 0.00000 0.78890 0.00178 0.79067 H 22 0.19771 0.00000 0.80054 0.00176 0.80229 H 23 0.21064 0.00000 0.78809 0.00127 0.78936 ======================================================================= * Total * 0.00000 19.99098 53.82149 0.18753 74.00000 Natural Population -------------------------------------------------------- Core 19.99098 ( 99.9549% of 20) Valence 53.82149 ( 99.6694% of 54) Natural Minimal Basis 73.81247 ( 99.7466% of 74) Natural Rydberg Basis 0.18753 ( 0.2534% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.51)4p( 0.01) C 2 [core]2S( 0.87)2p( 3.17)4p( 0.01) C 3 [core]2S( 0.92)2p( 3.25)4p( 0.01) C 4 [core]2S( 0.88)2p( 3.17)4p( 0.01) C 5 [core]2S( 0.92)2p( 3.25)4p( 0.01) C 6 [core]2S( 0.87)2p( 3.18)4p( 0.01) C 7 [core]2S( 0.83)2p( 3.00)4p( 0.01) N 8 [core]2S( 1.34)2p( 4.44)3p( 0.01)3d( 0.01) H 9 1S( 0.62) H 10 1S( 0.62) C 11 [core]2S( 1.08)2p( 3.51)4p( 0.01) H 12 1S( 0.79) H 13 1S( 0.80) H 14 1S( 0.79) H 15 1S( 0.80) C 16 [core]2S( 1.08)2p( 3.49) H 17 1S( 0.80) H 18 1S( 0.79) H 19 1S( 0.79) H 20 1S( 0.80) H 21 1S( 0.79) H 22 1S( 0.80) H 23 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 70.55022 3.44978 10 24 0 3 3 4 0.43 2(2) 1.90 70.55022 3.44978 10 24 0 3 3 4 0.43 3(1) 1.80 70.49510 3.50490 10 23 0 4 3 3 0.43 4(2) 1.80 70.49510 3.50490 10 23 0 4 3 3 0.43 5(1) 1.70 70.49510 3.50490 10 23 0 4 3 3 0.43 6(2) 1.70 70.49510 3.50490 10 23 0 4 3 3 0.43 7(1) 1.60 72.39449 1.60551 10 26 0 1 0 3 0.41 8(2) 1.60 71.79856 2.20144 10 25 0 2 1 3 0.40 9(3) 1.60 72.39449 1.60551 10 26 0 1 0 3 0.41 10(4) 1.60 71.79856 2.20144 10 25 0 2 1 3 0.40 11(5) 1.60 72.39449 1.60551 10 26 0 1 0 3 0.41 12(6) 1.60 71.79856 2.20144 10 25 0 2 1 3 0.40 13(7) 1.60 72.39449 1.60551 10 26 0 1 0 3 0.41 14(8) 1.60 71.79856 2.20144 10 25 0 2 1 3 0.40 15(9) 1.60 72.39449 1.60551 10 26 0 1 0 3 0.41 16(1) 1.50 72.39449 1.60551 10 26 0 1 0 3 0.41 17(2) 1.50 71.79856 2.20144 10 25 0 2 1 3 0.40 18(3) 1.50 72.39449 1.60551 10 26 0 1 0 3 0.41 19(4) 1.50 71.79856 2.20144 10 25 0 2 1 3 0.40 20(5) 1.50 72.39449 1.60551 10 26 0 1 0 3 0.41 21(6) 1.50 71.79856 2.20144 10 25 0 2 1 3 0.40 22(7) 1.50 72.39449 1.60551 10 26 0 1 0 3 0.41 23(8) 1.50 71.79856 2.20144 10 25 0 2 1 3 0.40 24(9) 1.50 72.39449 1.60551 10 26 0 1 0 3 0.41 25(1) 1.60 72.39449 1.60551 10 26 0 1 0 3 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 19.99098 ( 99.955% of 20) Valence Lewis 52.40351 ( 97.044% of 54) ================== ============================ Total Lewis 72.39449 ( 97.830% of 74) ----------------------------------------------------- Valence non-Lewis 1.48590 ( 2.008% of 74) Rydberg non-Lewis 0.11961 ( 0.162% of 74) ================== ============================ Total non-Lewis 1.60551 ( 2.170% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98213) BD ( 1) C 1 - C 2 ( 49.36%) 0.7026* C 1 s( 30.53%)p 2.27( 69.37%)d 0.00( 0.10%) 0.0003 0.5523 0.0151 -0.0031 0.0000 0.4014 -0.0112 -0.0067 0.0011 -0.7294 0.0049 0.0144 -0.0005 0.0111 0.0001 -0.0005 0.0000 -0.0227 0.0005 0.0001 0.0003 -0.0011 0.0004 -0.0144 0.0006 -0.0171 0.0011 ( 50.64%) 0.7116* C 2 s( 30.83%)p 2.24( 69.12%)d 0.00( 0.05%) -0.0001 0.5552 -0.0010 -0.0016 -0.0012 -0.4108 -0.0088 0.0037 0.0014 0.7227 -0.0045 -0.0078 -0.0026 -0.0048 0.0006 0.0001 0.0001 -0.0047 -0.0116 -0.0001 0.0002 -0.0002 -0.0000 -0.0018 -0.0065 -0.0174 0.0014 2. (1.98080) BD ( 1) C 1 - H 21 ( 60.52%) 0.7780* C 1 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0001 -0.4803 0.0061 -0.0008 -0.0000 0.5235 0.0012 0.0010 -0.0009 -0.0643 0.0170 -0.0031 0.0009 0.6999 0.0019 0.0044 0.0014 0.0002 -0.0004 -0.0256 -0.0011 -0.0000 0.0017 -0.0091 -0.0004 -0.0131 -0.0023 ( 39.48%) 0.6283* H 21 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0024 0.0000 -0.0086 0.0015 -0.0125 3. (1.97988) BD ( 1) C 1 - H 22 ( 59.93%) 0.7741* C 1 s( 22.76%)p 3.39( 77.15%)d 0.00( 0.09%) 0.0001 -0.4771 0.0053 -0.0006 0.0002 0.5040 0.0010 0.0010 -0.0011 -0.0941 0.0194 -0.0029 0.0012 -0.7129 -0.0020 -0.0035 -0.0016 0.0009 -0.0001 0.0253 0.0008 -0.0006 -0.0028 -0.0078 -0.0008 -0.0143 -0.0025 ( 40.07%) 0.6330* H 22 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0022 0.0000 -0.0077 0.0032 0.0132 4. (1.98902) BD ( 1) C 1 - H 23 ( 60.52%) 0.7780* C 1 s( 23.62%)p 3.23( 76.31%)d 0.00( 0.07%) -0.0001 0.4860 -0.0017 0.0016 0.0002 0.5560 0.0200 -0.0004 0.0003 0.6731 -0.0043 0.0064 -0.0010 -0.0208 0.0002 -0.0002 -0.0002 0.0217 0.0056 -0.0007 -0.0001 0.0001 -0.0007 0.0007 -0.0020 -0.0154 -0.0001 ( 39.48%) 0.6283* H 23 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0006 0.0004 -0.0101 -0.0117 0.0002 5. (1.97050) BD ( 1) C 2 - C 3 ( 50.93%) 0.7137* C 2 s( 35.61%)p 1.81( 64.32%)d 0.00( 0.07%) -0.0001 0.5967 -0.0042 0.0000 0.0000 0.8016 -0.0073 -0.0088 -0.0006 -0.0032 -0.0207 0.0013 0.0007 0.0036 0.0001 0.0000 -0.0001 -0.0065 0.0011 0.0002 -0.0000 -0.0003 0.0000 0.0123 0.0138 -0.0184 -0.0007 ( 49.07%) 0.7005* C 3 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 0.5997 0.0120 0.0003 0.0005 -0.7980 0.0120 0.0131 -0.0022 0.0292 -0.0319 0.0026 -0.0030 -0.0006 0.0001 0.0001 0.0000 0.0069 -0.0036 0.0000 0.0001 -0.0001 0.0000 0.0167 0.0107 -0.0254 0.0024 6. (1.69966) BD ( 2) C 2 - C 3 ( 50.61%) 0.7114* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0017 0.0017 0.0005 0.0001 -0.0032 -0.0014 -0.0004 0.0002 0.0061 -0.0007 -0.0003 0.0001 0.9995 0.0043 0.0212 0.0051 0.0008 -0.0001 0.0115 0.0087 -0.0122 0.0000 0.0004 0.0000 0.0013 -0.0005 ( 49.39%) 0.7028* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0007 -0.0008 0.0006 0.0000 -0.0012 -0.0008 -0.0007 0.0000 0.0030 0.0003 0.0003 0.0003 0.9994 0.0153 0.0262 0.0009 0.0000 0.0002 -0.0150 -0.0054 -0.0057 -0.0023 0.0001 -0.0000 0.0005 -0.0003 7. (1.96618) BD ( 1) C 2 - C 7 ( 49.42%) 0.7030* C 2 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.09%) 0.0000 0.5781 0.0040 0.0014 0.0014 -0.4333 0.0112 0.0046 0.0006 -0.6905 -0.0114 0.0105 0.0010 0.0039 -0.0003 -0.0002 -0.0000 0.0139 0.0119 -0.0001 -0.0001 -0.0002 0.0000 -0.0110 -0.0051 -0.0193 -0.0011 ( 50.58%) 0.7112* C 7 s( 36.36%)p 1.75( 63.59%)d 0.00( 0.05%) -0.0000 0.6029 0.0051 0.0005 0.0001 0.3701 0.0200 -0.0060 0.0008 0.7060 0.0058 -0.0070 -0.0005 0.0014 0.0006 -0.0001 -0.0003 0.0129 -0.0065 -0.0005 -0.0000 -0.0002 0.0000 -0.0100 0.0036 -0.0133 -0.0031 8. (1.97129) BD ( 1) C 3 - C 4 ( 49.65%) 0.7047* C 3 s( 36.23%)p 1.76( 63.66%)d 0.00( 0.11%) 0.0000 0.6018 0.0093 -0.0009 0.0004 0.4281 -0.0302 -0.0042 -0.0015 -0.6724 -0.0073 0.0131 -0.0029 0.0030 0.0000 -0.0000 -0.0000 -0.0120 -0.0096 0.0001 -0.0000 -0.0002 0.0000 -0.0137 -0.0024 -0.0259 0.0032 ( 50.35%) 0.7095* C 4 s( 34.07%)p 1.93( 65.85%)d 0.00( 0.08%) 0.0000 0.5837 -0.0020 0.0002 0.0003 -0.3936 -0.0163 0.0052 0.0014 0.7092 -0.0172 -0.0070 -0.0011 -0.0003 -0.0000 0.0000 0.0000 -0.0109 -0.0142 0.0001 0.0000 -0.0000 -0.0001 -0.0004 -0.0083 -0.0192 -0.0037 9. (1.97883) BD ( 1) C 3 - H 20 ( 59.85%) 0.7736* C 3 s( 27.64%)p 2.62( 72.31%)d 0.00( 0.05%) -0.0004 0.5255 -0.0174 0.0005 -0.0009 0.4215 0.0016 -0.0005 -0.0021 0.7385 0.0092 -0.0026 -0.0021 -0.0013 0.0001 0.0001 0.0000 0.0089 0.0116 -0.0000 -0.0000 -0.0000 -0.0000 -0.0048 -0.0073 -0.0126 -0.0015 ( 40.15%) 0.6337* H 20 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0023 0.0007 -0.0099 -0.0181 0.0000 10. (1.97166) BD ( 1) C 4 - C 5 ( 50.40%) 0.7099* C 4 s( 34.47%)p 1.90( 65.45%)d 0.00( 0.07%) 0.0000 0.5871 -0.0021 0.0003 0.0003 -0.3977 -0.0169 0.0052 0.0016 -0.7041 0.0174 0.0072 0.0013 -0.0003 -0.0000 0.0000 0.0000 0.0112 0.0144 0.0000 0.0000 0.0000 0.0001 0.0003 -0.0081 -0.0173 -0.0042 ( 49.60%) 0.7043* C 5 s( 36.35%)p 1.75( 63.54%)d 0.00( 0.11%) 0.0000 0.6029 0.0095 -0.0006 0.0005 0.4315 -0.0323 -0.0033 -0.0022 0.6692 0.0066 -0.0129 0.0029 0.0032 -0.0000 -0.0000 -0.0000 0.0123 0.0099 0.0001 -0.0000 0.0002 -0.0000 -0.0140 -0.0018 -0.0255 0.0031 11. (1.67571) BD ( 2) C 4 - C 5 ( 49.91%) 0.7064* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0006 0.0003 -0.0001 -0.0000 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 0.0000 0.9996 0.0097 0.0188 0.0075 0.0001 0.0000 -0.0139 -0.0081 -0.0038 -0.0079 0.0001 0.0001 -0.0001 -0.0001 ( 50.09%) 0.7078* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0009 0.0002 -0.0006 -0.0001 -0.0017 0.0002 0.0003 -0.0002 -0.0028 -0.0001 -0.0001 0.0001 0.9995 0.0127 0.0225 0.0014 -0.0001 0.0001 0.0005 0.0016 0.0142 0.0064 0.0000 0.0000 0.0003 -0.0001 12. (1.98280) BD ( 1) C 4 - C 16 ( 50.80%) 0.7127* C 4 s( 31.34%)p 2.19( 68.62%)d 0.00( 0.04%) -0.0001 0.5598 0.0029 -0.0006 -0.0005 0.8283 0.0044 -0.0070 -0.0032 -0.0010 0.0028 -0.0003 0.0000 0.0017 -0.0000 -0.0000 -0.0000 -0.0004 -0.0001 0.0001 0.0000 -0.0000 0.0000 0.0029 0.0140 -0.0146 -0.0023 ( 49.20%) 0.7014* C 16 s( 30.65%)p 2.26( 69.25%)d 0.00( 0.11%) 0.0003 0.5534 0.0161 -0.0002 0.0002 -0.8320 0.0094 0.0155 -0.0008 0.0001 0.0004 -0.0013 -0.0004 -0.0018 0.0000 0.0000 -0.0000 0.0008 -0.0007 0.0001 0.0000 0.0000 -0.0000 0.0279 -0.0015 -0.0165 0.0007 13. (1.97031) BD ( 1) C 5 - C 6 ( 49.03%) 0.7002* C 5 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0000 0.5981 0.0110 0.0001 0.0005 -0.7995 0.0128 0.0135 -0.0019 -0.0236 0.0318 -0.0033 0.0032 -0.0009 0.0001 0.0001 0.0000 -0.0071 0.0034 0.0000 0.0001 0.0001 -0.0000 0.0172 0.0102 -0.0253 0.0027 ( 50.97%) 0.7139* C 6 s( 35.51%)p 1.81( 64.42%)d 0.00( 0.07%) -0.0001 0.5959 -0.0044 0.0000 -0.0001 0.8022 -0.0073 -0.0090 -0.0009 -0.0025 0.0207 -0.0014 -0.0009 0.0046 0.0001 0.0001 -0.0001 0.0065 -0.0013 0.0002 -0.0000 0.0003 -0.0000 0.0124 0.0137 -0.0185 -0.0006 14. (1.97907) BD ( 1) C 5 - H 15 ( 59.85%) 0.7737* C 5 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.05%) 0.0004 -0.5262 0.0164 -0.0003 0.0011 -0.4152 -0.0010 0.0010 0.0016 0.7416 0.0088 -0.0033 -0.0018 0.0009 -0.0001 -0.0001 -0.0000 0.0094 0.0112 0.0000 0.0000 -0.0000 -0.0000 0.0057 0.0071 0.0125 0.0014 ( 40.15%) 0.6336* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0008 0.0098 -0.0183 -0.0000 15. (1.96629) BD ( 1) C 6 - C 7 ( 49.42%) 0.7030* C 6 s( 33.52%)p 1.98( 66.40%)d 0.00( 0.09%) 0.0000 0.5789 0.0041 0.0013 0.0015 -0.4282 0.0114 0.0046 0.0005 0.6930 0.0112 -0.0105 -0.0009 0.0067 -0.0003 -0.0001 -0.0000 -0.0139 -0.0118 -0.0001 -0.0001 0.0002 -0.0000 -0.0112 -0.0053 -0.0195 -0.0011 ( 50.58%) 0.7112* C 7 s( 36.53%)p 1.74( 63.42%)d 0.00( 0.05%) -0.0000 0.6044 0.0050 0.0005 0.0001 0.3643 0.0198 -0.0060 0.0008 -0.7078 -0.0057 0.0070 0.0003 0.0037 0.0006 -0.0000 -0.0003 -0.0127 0.0064 -0.0005 -0.0000 0.0003 -0.0000 -0.0102 0.0038 -0.0131 -0.0029 16. (1.63046) BD ( 2) C 6 - C 7 ( 51.87%) 0.7202* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0032 0.0027 0.0003 0.0001 -0.0034 -0.0019 -0.0013 0.0002 -0.0091 0.0031 0.0009 -0.0000 0.9994 0.0078 0.0224 0.0073 -0.0009 0.0000 0.0012 -0.0018 0.0182 0.0054 -0.0008 0.0009 0.0020 -0.0008 ( 48.13%) 0.6938* C 7 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0082 0.0040 0.0002 -0.0002 -0.0198 -0.0062 0.0024 -0.0011 0.0017 -0.0003 -0.0008 0.0000 0.9993 0.0068 0.0226 0.0039 0.0002 -0.0000 0.0140 0.0001 -0.0086 0.0025 0.0007 0.0005 0.0018 0.0022 17. (1.98208) BD ( 1) C 6 - C 11 ( 50.65%) 0.7117* C 6 s( 30.83%)p 2.24( 69.12%)d 0.00( 0.05%) -0.0001 0.5552 -0.0009 -0.0016 -0.0012 -0.4150 -0.0086 0.0037 0.0015 -0.7203 0.0046 0.0079 0.0027 -0.0062 0.0006 0.0000 0.0001 0.0047 0.0116 -0.0001 0.0002 0.0002 0.0000 -0.0017 -0.0064 -0.0173 0.0014 ( 49.35%) 0.7025* C 11 s( 30.52%)p 2.27( 69.38%)d 0.00( 0.10%) 0.0003 0.5523 0.0148 -0.0031 0.0000 0.4057 -0.0112 -0.0068 0.0011 0.7271 -0.0048 -0.0144 0.0005 0.0110 0.0001 -0.0004 0.0000 0.0228 -0.0006 0.0001 0.0003 0.0011 -0.0004 -0.0141 0.0006 -0.0171 0.0012 18. (1.99049) BD ( 1) C 7 - N 8 ( 40.25%) 0.6345* C 7 s( 26.87%)p 2.72( 73.04%)d 0.00( 0.09%) -0.0001 0.5181 -0.0169 -0.0015 -0.0007 -0.8535 0.0373 0.0103 0.0014 0.0040 -0.0001 -0.0000 0.0000 -0.0210 0.0070 0.0011 0.0015 -0.0001 0.0002 0.0008 -0.0038 0.0001 0.0000 0.0154 -0.0139 -0.0204 -0.0060 ( 59.75%) 0.7730* N 8 s( 36.82%)p 1.71( 62.98%)d 0.01( 0.20%) 0.0000 0.6067 -0.0038 -0.0071 -0.0002 0.7930 -0.0150 -0.0130 0.0020 -0.0036 0.0001 0.0001 -0.0000 0.0244 0.0004 -0.0036 -0.0016 -0.0003 -0.0000 0.0159 -0.0003 -0.0000 -0.0000 0.0296 0.0037 -0.0290 0.0006 19. (1.98703) BD ( 1) N 8 - H 9 ( 68.83%) 0.8296* N 8 s( 25.35%)p 2.94( 74.43%)d 0.01( 0.21%) -0.0002 0.5035 0.0021 0.0043 -0.0001 -0.3964 0.0257 -0.0061 0.0010 -0.7049 0.0176 0.0017 -0.0002 0.2988 0.0007 0.0020 -0.0010 0.0097 0.0060 -0.0161 -0.0004 -0.0362 0.0001 -0.0195 -0.0017 -0.0055 -0.0009 ( 31.17%) 0.5583* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0027 0.0003 0.0066 0.0161 -0.0088 20. (1.98699) BD ( 1) N 8 - H 10 ( 68.82%) 0.8296* N 8 s( 25.34%)p 2.94( 74.44%)d 0.01( 0.21%) -0.0002 0.5034 0.0021 0.0043 -0.0001 -0.3900 0.0256 -0.0061 0.0009 0.7067 -0.0178 -0.0016 0.0002 0.3031 0.0006 0.0020 -0.0010 -0.0093 -0.0059 -0.0158 -0.0005 0.0366 -0.0001 -0.0195 -0.0018 -0.0051 -0.0009 ( 31.18%) 0.5584* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0027 0.0003 0.0065 -0.0161 -0.0089 21. (1.98905) BD ( 1) C 11 - H 12 ( 60.52%) 0.7779* C 11 s( 23.61%)p 3.23( 76.31%)d 0.00( 0.07%) 0.0001 -0.4859 0.0016 -0.0016 -0.0002 -0.5522 -0.0200 0.0005 -0.0003 0.6763 -0.0042 0.0064 -0.0010 0.0185 -0.0002 0.0001 0.0002 0.0218 0.0055 0.0006 0.0001 0.0002 -0.0007 -0.0004 0.0021 0.0154 0.0001 ( 39.48%) 0.6283* H 12 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0006 -0.0004 0.0100 -0.0118 -0.0002 22. (1.97998) BD ( 1) C 11 - H 13 ( 59.92%) 0.7741* C 11 s( 22.77%)p 3.39( 77.14%)d 0.00( 0.09%) 0.0001 -0.4771 0.0052 -0.0005 0.0002 0.5062 0.0009 0.0010 -0.0011 0.0902 -0.0194 0.0028 -0.0012 -0.7118 -0.0020 -0.0036 -0.0015 -0.0008 0.0001 0.0253 0.0008 0.0005 0.0028 -0.0079 -0.0008 -0.0142 -0.0025 ( 40.08%) 0.6331* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0023 0.0000 -0.0077 -0.0031 0.0132 23. (1.98087) BD ( 1) C 11 - H 14 ( 60.51%) 0.7779* C 11 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0001 -0.4803 0.0060 -0.0008 -0.0000 0.5221 0.0011 0.0011 -0.0009 0.0623 -0.0170 0.0031 -0.0009 0.7011 0.0019 0.0045 0.0014 -0.0002 0.0004 -0.0255 -0.0011 0.0000 -0.0017 -0.0090 -0.0004 -0.0132 -0.0022 ( 39.49%) 0.6284* H 14 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0024 0.0000 -0.0085 -0.0014 -0.0125 24. (1.98968) BD ( 1) C 16 - H 17 ( 60.04%) 0.7749* C 16 s( 23.31%)p 3.29( 76.61%)d 0.00( 0.08%) -0.0001 0.4828 -0.0033 -0.0002 -0.0001 0.3205 -0.0132 0.0046 -0.0013 -0.8143 -0.0118 -0.0023 0.0005 -0.0027 0.0000 -0.0000 -0.0000 -0.0122 -0.0033 -0.0000 -0.0000 0.0002 0.0000 -0.0205 -0.0028 -0.0151 -0.0005 ( 39.96%) 0.6321* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0003 -0.0056 0.0144 0.0001 25. (1.98146) BD ( 1) C 16 - H 18 ( 60.24%) 0.7762* C 16 s( 23.03%)p 3.34( 76.89%)d 0.00( 0.09%) -0.0001 0.4798 -0.0056 0.0003 0.0000 0.3201 -0.0134 0.0024 -0.0011 0.4127 0.0073 0.0010 -0.0003 -0.7041 -0.0047 -0.0036 -0.0015 0.0065 0.0015 -0.0137 -0.0015 -0.0209 -0.0006 -0.0030 -0.0013 0.0140 0.0022 ( 39.76%) 0.6305* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0000 -0.0058 -0.0070 0.0122 26. (1.98140) BD ( 1) C 16 - H 19 ( 60.23%) 0.7761* C 16 s( 23.01%)p 3.34( 76.90%)d 0.00( 0.09%) -0.0001 0.4797 -0.0056 0.0003 0.0000 0.3170 -0.0135 0.0024 -0.0010 0.4067 0.0071 0.0009 -0.0003 0.7091 0.0047 0.0037 0.0015 0.0063 0.0015 0.0137 0.0015 0.0208 0.0006 -0.0029 -0.0013 0.0144 0.0023 ( 39.77%) 0.6307* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0000 -0.0058 -0.0069 -0.0123 27. (1.99930) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -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 28. (1.99896) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 29. (1.99895) CR ( 1) C 3 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 30. (1.99903) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99896) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 32. (1.99895) CR ( 1) C 6 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 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 33. (1.99881) CR ( 1) C 7 s(100.00%) 1.0000 0.0001 -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 0.0000 -0.0000 -0.0000 -0.0000 34. (1.99942) CR ( 1) N 8 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 -0.0000 -0.0000 0.0000 -0.0000 0.0005 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 35. (1.99930) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -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 36. (1.99930) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 37. (1.85988) LP ( 1) N 8 s( 12.29%)p 7.13( 87.57%)d 0.01( 0.14%) 0.0004 0.3505 0.0005 -0.0013 0.0003 -0.2413 -0.0053 -0.0047 0.0022 0.0039 0.0001 -0.0000 0.0000 -0.9030 -0.0455 -0.0034 -0.0006 0.0001 -0.0000 -0.0174 0.0015 0.0002 -0.0000 -0.0039 -0.0001 -0.0327 0.0050 38. (0.00324) RY*( 1) C 1 s( 1.19%)p80.71( 96.14%)d 2.24( 2.67%) 0.0000 -0.0054 0.1089 0.0028 -0.0030 0.0150 -0.8764 0.0104 0.0251 0.0164 -0.4376 0.0075 0.0183 -0.0010 -0.0124 -0.0011 -0.0009 -0.0195 -0.1040 0.0035 -0.0002 0.0031 -0.0015 0.0774 0.0860 -0.0112 0.0442 39. (0.00102) RY*( 2) C 1 s( 30.17%)p 1.90( 57.28%)d 0.42( 12.55%) 0.0000 0.0120 0.5410 0.0938 -0.0044 -0.0158 -0.2458 0.0603 0.0503 0.0136 0.6466 -0.0128 -0.1036 -0.0038 0.2651 0.0430 0.0687 0.1854 -0.1655 -0.0878 -0.0639 0.1494 0.0253 -0.1161 0.1085 0.0487 -0.0372 40. (0.00073) RY*( 3) C 1 s( 2.81%)p18.79( 52.82%)d15.78( 44.36%) 0.0000 0.0050 0.1643 0.0330 0.0034 -0.0043 -0.0826 0.0308 0.0156 0.0052 0.2276 -0.0398 -0.0392 0.0113 -0.6506 -0.0676 -0.1929 0.0675 -0.0583 0.2263 0.2344 -0.5626 0.0270 -0.0627 0.0572 0.0569 -0.0433 41. (0.00036) RY*( 4) C 1 s( 10.21%)p 2.74( 27.94%)d 6.06( 61.85%) 0.0000 0.0012 -0.1882 0.2573 -0.0215 -0.0173 -0.2037 -0.1242 -0.1581 0.0205 0.3603 0.0843 0.2388 0.0018 -0.0481 -0.0201 -0.0060 -0.4147 0.2628 0.0201 -0.0131 0.0153 -0.0223 -0.0541 -0.0001 -0.4880 0.3676 42. (0.00019) RY*( 5) C 1 s( 2.47%)p12.99( 32.12%)d26.45( 65.41%) -0.0000 -0.0001 0.1365 0.0729 0.0279 0.0041 -0.0066 0.0770 0.0674 -0.0055 0.0245 -0.1110 -0.3241 0.0053 0.2112 0.3709 -0.1022 -0.0445 0.2289 0.2081 -0.0729 -0.2471 0.1314 0.5801 -0.3464 -0.0806 0.0992 43. (0.00017) RY*( 6) C 1 s( 0.83%)p62.83( 52.07%)d56.84( 47.10%) -0.0000 0.0021 0.0351 0.0750 0.0377 0.0042 -0.0283 0.0787 -0.0094 -0.0057 0.0680 -0.1455 -0.2904 -0.0109 -0.2970 -0.5390 0.1566 0.0004 0.0846 -0.4224 0.1590 0.2497 -0.0696 0.3724 -0.2254 -0.0112 0.0587 44. (0.00014) RY*( 7) C 1 s( 18.24%)p 3.14( 57.33%)d 1.34( 24.43%) 0.0000 -0.0066 0.3854 0.1817 0.0283 -0.0096 0.1800 -0.6239 0.0769 -0.0058 -0.2606 -0.1970 0.1816 -0.0073 0.0574 -0.0488 0.0119 0.2270 -0.0312 -0.1927 0.0988 -0.1388 0.1821 -0.0037 -0.0064 -0.2802 0.1182 45. (0.00008) RY*( 8) C 1 s( 0.82%)p27.16( 22.35%)d93.37( 76.83%) 46. (0.00004) RY*( 9) C 1 s( 4.76%)p12.84( 61.08%)d 7.18( 34.16%) 47. (0.00004) RY*(10) C 1 s( 26.54%)p 2.11( 56.12%)d 0.65( 17.34%) 48. (0.00002) RY*(11) C 1 s( 5.57%)p14.56( 81.03%)d 2.41( 13.41%) 49. (0.00000) RY*(12) C 1 s( 0.03%)p99.99( 96.90%)d89.98( 3.07%) 50. (0.00000) RY*(13) C 1 s( 5.59%)p 1.04( 5.84%)d15.86( 88.58%) 51. (0.00001) RY*(14) C 1 s( 7.27%)p10.48( 76.21%)d 2.27( 16.52%) 52. (0.00000) RY*(15) C 1 s( 63.63%)p 0.11( 7.01%)d 0.46( 29.36%) 53. (0.00000) RY*(16) C 1 s( 1.09%)p 6.26( 6.86%)d84.08( 92.05%) 54. (0.00001) RY*(17) C 1 s( 3.27%)p18.79( 61.44%)d10.79( 35.29%) 55. (0.00000) RY*(18) C 1 s( 0.91%)p 7.59( 6.89%)d99.99( 92.21%) 56. (0.00001) RY*(19) C 1 s( 6.95%)p 2.68( 18.63%)d10.72( 74.42%) 57. (0.00000) RY*(20) C 1 s( 4.91%)p 2.71( 13.32%)d16.66( 81.78%) 58. (0.00000) RY*(21) C 1 s( 97.81%)p 0.02( 1.90%)d 0.00( 0.28%) 59. (0.00000) RY*(22) C 1 s( 4.95%)p 1.83( 9.08%)d17.35( 85.96%) 60. (0.00485) RY*( 1) C 2 s( 0.37%)p99.99( 87.53%)d32.26( 12.09%) -0.0000 0.0120 -0.0168 0.0563 0.0125 0.0053 -0.5593 -0.0404 0.0282 -0.0146 0.7467 -0.0431 0.0034 -0.0004 0.0188 -0.0046 0.0032 0.1676 -0.2631 0.0112 0.0015 -0.0061 0.0071 0.0646 -0.1053 -0.0878 0.0209 61. (0.00335) RY*( 2) C 2 s( 0.29%)p99.99( 91.66%)d27.68( 8.05%) -0.0000 0.0122 0.0485 -0.0179 -0.0092 0.0085 0.7816 -0.0645 -0.0403 0.0074 0.5466 -0.0187 0.0127 0.0015 -0.0229 0.0065 -0.0025 0.0658 -0.1509 0.0052 0.0142 0.0236 -0.0031 -0.0556 0.2161 -0.0476 0.0230 62. (0.00169) RY*( 3) C 2 s( 0.97%)p89.41( 86.94%)d12.43( 12.09%) 0.0000 -0.0007 0.0975 -0.0122 0.0079 -0.0005 0.0384 -0.0395 0.0071 -0.0001 -0.0427 -0.0293 0.0109 -0.0061 0.9218 0.0117 0.1168 0.0982 -0.0467 0.0551 0.0803 0.0248 -0.2963 0.1042 -0.0154 0.0068 -0.0040 63. (0.00095) RY*( 4) C 2 s( 35.24%)p 0.37( 13.09%)d 1.47( 51.67%) 0.0000 -0.0005 0.5879 -0.0823 0.0011 0.0008 0.0435 -0.1254 -0.0331 0.0008 -0.2183 -0.1625 0.1184 -0.0005 -0.1542 0.0006 -0.0174 0.5105 -0.3370 -0.0577 -0.0788 -0.0651 0.0865 0.3124 -0.0903 0.1101 -0.0575 64. (0.00056) RY*( 5) C 2 s( 0.12%)p99.99( 27.88%)d99.99( 71.99%) -0.0000 0.0026 0.0216 -0.0055 0.0270 -0.0101 -0.1442 -0.3645 0.3138 -0.0058 -0.0626 -0.1004 0.0900 0.0031 0.0314 0.0340 0.0478 -0.1408 -0.2065 -0.3446 -0.3249 -0.1706 -0.1230 -0.2993 0.5225 0.1554 -0.0476 65. (0.00046) RY*( 6) C 2 s( 0.43%)p31.07( 13.32%)d99.99( 86.25%) -0.0000 0.0001 0.0597 -0.0141 0.0228 -0.0066 -0.0940 -0.1758 0.2337 -0.0042 -0.0916 -0.0626 0.1148 -0.0057 -0.0358 -0.0687 -0.0849 -0.0455 -0.1963 0.5236 0.5594 0.3014 0.1446 -0.1267 0.3174 0.0776 -0.0159 66. (0.00040) RY*( 7) C 2 s( 38.83%)p 1.12( 43.54%)d 0.45( 17.63%) -0.0000 0.0088 0.5593 0.2739 -0.0199 0.0040 -0.0408 -0.1118 0.0431 0.0101 0.1370 0.5392 -0.3305 -0.0011 -0.0063 -0.0219 0.0002 -0.1440 0.2253 0.0279 0.0284 0.0145 -0.0304 -0.1361 -0.0328 0.2259 -0.1773 67. (0.00022) RY*( 8) C 2 s( 17.92%)p 2.15( 38.62%)d 2.42( 43.46%) 0.0000 0.0033 0.4023 -0.1309 -0.0144 0.0092 -0.0865 0.4282 -0.2302 -0.0034 0.0657 -0.3090 0.1937 0.0047 -0.0677 0.0173 -0.0028 -0.1937 0.0281 -0.2608 0.1686 0.2861 -0.2946 -0.3581 0.0266 0.0084 0.0465 68. (0.00020) RY*( 9) C 2 s( 4.07%)p 5.76( 23.45%)d17.82( 72.49%) -0.0000 0.0131 0.1981 -0.0291 0.0209 -0.0028 -0.0321 0.1134 -0.0901 -0.0052 0.1481 -0.4190 0.0896 -0.0085 0.0739 -0.0280 0.0236 -0.2703 0.2710 0.4643 -0.2529 -0.4094 0.1917 0.0894 0.0918 0.2768 -0.0370 69. (0.00012) RY*(10) C 2 s( 2.47%)p 3.36( 8.30%)d36.13( 89.23%) 0.0000 -0.0167 0.0887 0.1143 -0.0591 0.0067 0.0009 0.0950 0.0100 0.0047 -0.1037 0.1733 0.1218 -0.0095 -0.1336 0.0130 0.0098 0.1194 -0.1508 0.3654 -0.0094 -0.4935 -0.4267 -0.2994 -0.0168 -0.4439 0.0956 70. (0.00009) RY*(11) C 2 s( 13.30%)p 1.08( 14.39%)d 5.44( 72.31%) 71. (0.00006) RY*(12) C 2 s( 61.69%)p 0.35( 21.32%)d 0.28( 16.98%) 72. (0.00006) RY*(13) C 2 s( 1.40%)p 3.49( 4.88%)d67.03( 93.72%) 73. (0.00004) RY*(14) C 2 s( 1.96%)p19.81( 38.84%)d30.20( 59.20%) 74. (0.00004) RY*(15) C 2 s( 1.01%)p 6.81( 6.86%)d91.45( 92.13%) 75. (0.00004) RY*(16) C 2 s( 16.17%)p 4.22( 68.33%)d 0.96( 15.50%) 76. (0.00000) RY*(17) C 2 s( 0.04%)p99.99( 98.49%)d32.87( 1.46%) 77. (0.00000) RY*(18) C 2 s( 92.15%)p 0.06( 5.24%)d 0.03( 2.61%) 78. (0.00001) RY*(19) C 2 s( 5.51%)p15.74( 86.73%)d 1.41( 7.77%) 79. (0.00001) RY*(20) C 2 s( 0.37%)p58.42( 21.58%)d99.99( 78.05%) 80. (0.00000) RY*(21) C 2 s( 0.18%)p99.99( 98.80%)d 5.72( 1.02%) 81. (0.00000) RY*(22) C 2 s( 5.63%)p 0.06( 0.31%)d16.70( 94.05%) 82. (0.00587) RY*( 1) C 3 s( 2.26%)p39.29( 89.00%)d 3.86( 8.74%) 0.0000 -0.0219 0.1484 -0.0118 -0.0010 0.0186 -0.3912 0.0328 -0.0084 0.0242 -0.8555 0.0535 0.0075 0.0001 -0.0012 0.0003 -0.0006 0.0868 -0.2448 0.0012 0.0000 0.0003 -0.0005 -0.0353 0.1364 0.0020 0.0100 83. (0.00250) RY*( 2) C 3 s( 0.19%)p99.99( 96.69%)d16.21( 3.12%) 0.0000 -0.0009 -0.0156 0.0405 -0.0065 -0.0268 -0.8889 0.1211 0.0618 0.0137 0.3931 -0.0349 -0.0383 -0.0010 -0.0055 0.0032 -0.0004 -0.0581 0.0894 -0.0109 -0.0051 0.0027 0.0044 0.0312 0.1343 0.0218 -0.0134 84. (0.00086) RY*( 3) C 3 s( 1.70%)p37.82( 64.11%)d20.17( 34.19%) -0.0000 0.0031 0.1267 -0.0085 -0.0284 -0.0014 0.0169 -0.0597 0.0113 -0.0009 0.1093 -0.0648 0.0213 -0.0151 0.7756 0.1234 0.0592 0.3096 -0.1519 -0.0818 -0.1824 0.3595 0.0300 -0.1895 0.1239 0.0378 -0.0138 85. (0.00084) RY*( 4) C 3 s( 8.34%)p 2.80( 23.34%)d 8.19( 68.31%) -0.0000 0.0052 0.2773 -0.0596 -0.0547 -0.0014 0.0421 -0.0697 0.0352 -0.0011 0.2152 -0.1670 0.0130 0.0087 -0.3812 -0.0722 -0.0245 0.5886 -0.3017 0.0802 0.1177 -0.1929 -0.0303 -0.3598 0.2351 0.0495 -0.0063 86. (0.00053) RY*( 5) C 3 s( 2.78%)p 4.27( 11.87%)d30.68( 85.35%) 0.0000 -0.0033 0.1515 -0.0688 -0.0105 0.0023 0.0001 0.0850 -0.0475 0.0043 0.0146 0.0177 -0.0530 0.0131 0.2691 -0.1725 0.0592 -0.0958 0.0199 0.8095 0.2941 -0.0989 -0.2968 0.0177 -0.0130 -0.0557 0.0263 87. (0.00041) RY*( 6) C 3 s( 42.98%)p 0.52( 22.26%)d 0.81( 34.75%) 0.0000 -0.0099 0.6448 0.1058 -0.0522 -0.0052 0.0026 -0.2210 -0.2917 0.0229 0.0774 0.2828 -0.0128 -0.0015 -0.0390 0.0196 -0.0083 -0.4055 0.1061 -0.1141 -0.0554 0.0091 0.0525 -0.3240 0.0832 -0.1906 0.0681 88. (0.00026) RY*( 7) C 3 s( 29.33%)p 0.91( 26.66%)d 1.50( 44.01%) -0.0000 -0.0110 0.5188 0.1547 -0.0130 0.0229 0.0574 0.3989 0.1069 0.0022 0.0488 -0.1927 -0.2250 -0.0006 -0.0328 0.0284 -0.0121 0.1477 -0.0973 -0.0826 -0.0770 0.0589 0.0307 0.5184 -0.2243 -0.2532 0.0921 89. (0.00015) RY*( 8) C 3 s( 5.25%)p13.56( 71.23%)d 4.48( 23.52%) -0.0000 0.0092 0.0235 0.2225 0.0487 0.0123 0.0675 0.3518 -0.6397 -0.0111 -0.0450 -0.3021 0.2818 -0.0008 0.0362 -0.0120 0.0172 0.0432 0.2268 -0.0506 0.0698 -0.0626 0.0232 0.0898 0.2950 0.2462 -0.1195 90. (0.00014) RY*( 9) C 3 s( 5.22%)p 7.36( 38.45%)d10.78( 56.33%) -0.0000 0.0192 0.1686 -0.0799 0.1306 -0.0015 0.0095 0.0415 -0.0348 -0.0031 -0.0128 0.2531 -0.5573 -0.0009 0.0547 -0.0517 0.0317 0.0793 0.1189 -0.1040 0.1216 -0.0757 0.0226 0.0040 -0.1418 0.6402 -0.2848 91. (0.00012) RY*(10) C 3 s( 4.93%)p 4.37( 21.57%)d14.90( 73.50%) 0.0000 -0.0054 -0.0144 0.2168 -0.0458 0.0003 -0.0137 -0.0887 0.1152 0.0013 0.0101 0.0932 0.1119 -0.0044 0.3324 -0.2077 0.1394 0.0590 -0.0331 -0.3517 0.5828 -0.4682 0.1273 0.0698 -0.0284 -0.1558 0.0414 92. (0.00005) RY*(11) C 3 s( 0.10%)p99.99( 39.53%)d99.99( 60.37%) 93. (0.00006) RY*(12) C 3 s( 67.44%)p 0.31( 20.81%)d 0.17( 11.75%) 94. (0.00005) RY*(13) C 3 s( 3.45%)p14.23( 49.09%)d13.76( 47.46%) 95. (0.00003) RY*(14) C 3 s( 11.57%)p 5.37( 62.18%)d 2.27( 26.25%) 96. (0.00003) RY*(15) C 3 s( 15.07%)p 1.70( 25.54%)d 3.94( 59.39%) 97. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%) 98. (0.00000) RY*(17) C 3 s( 88.23%)p 0.04( 3.23%)d 0.10( 8.54%) 99. (0.00000) RY*(18) C 3 s( 0.04%)p79.25( 3.29%)d99.99( 96.67%) 100. (0.00000) RY*(19) C 3 s( 3.32%)p11.80( 39.15%)d17.34( 57.53%) 101. (0.00001) RY*(20) C 3 s( 6.84%)p 5.83( 39.89%)d 7.79( 53.27%) 102. (0.00000) RY*(21) C 3 s( 0.04%)p99.99( 52.81%)d99.99( 47.15%) 103. (0.00000) RY*(22) C 3 s( 1.05%)p 2.77( 2.91%)d91.29( 96.03%) 104. (0.00574) RY*( 1) C 4 s( 1.19%)p73.72( 87.68%)d 9.36( 11.13%) 0.0000 -0.0135 0.1029 -0.0335 0.0022 0.0192 -0.9359 0.0075 -0.0052 0.0006 -0.0063 0.0168 0.0023 0.0000 -0.0051 0.0007 -0.0003 -0.0086 0.0091 -0.0012 -0.0004 0.0001 -0.0002 0.1941 -0.2486 0.1071 -0.0147 105. (0.00314) RY*( 2) C 4 s( 0.43%)p99.99( 93.25%)d14.76( 6.32%) 0.0000 0.0034 0.0555 0.0330 0.0100 0.0016 0.0200 0.0238 0.0098 -0.0201 -0.9601 0.0740 0.0615 -0.0002 -0.0001 0.0003 0.0000 -0.1205 0.2146 -0.0006 -0.0001 -0.0011 -0.0030 -0.0051 0.0038 0.0493 -0.0115 106. (0.00164) RY*( 3) C 4 s( 0.06%)p99.99( 86.87%)d99.99( 13.06%) -0.0000 0.0004 -0.0041 0.0244 0.0059 0.0000 0.0047 0.0002 -0.0050 0.0001 0.0023 0.0017 -0.0002 0.0084 -0.9216 0.0994 -0.0972 -0.0015 0.0016 -0.1406 0.3222 0.0723 -0.0393 -0.0098 -0.0052 0.0126 -0.0011 107. (0.00105) RY*( 4) C 4 s( 1.69%)p21.14( 35.79%)d36.93( 62.52%) -0.0000 0.0040 0.1022 0.0790 0.0150 -0.0010 0.0463 0.0845 0.0056 0.0140 0.2352 0.4833 -0.2437 0.0002 0.0054 -0.0001 0.0006 -0.5179 0.5804 0.0010 -0.0026 0.0020 0.0169 0.0184 -0.0024 0.1349 -0.0356 108. (0.00072) RY*( 5) C 4 s( 25.64%)p 0.86( 22.04%)d 2.04( 52.32%) -0.0000 -0.0040 0.4469 -0.2379 -0.0095 -0.0042 -0.1595 -0.3779 0.2269 0.0002 0.0139 0.0089 -0.0189 0.0000 -0.0046 -0.0022 0.0008 -0.0269 0.0347 -0.0011 0.0055 0.0010 0.0001 -0.6703 0.2135 -0.1438 0.0753 109. (0.00047) RY*( 6) C 4 s( 0.03%)p 6.20( 0.20%)d99.99( 99.77%) -0.0000 0.0003 0.0107 0.0140 0.0022 0.0000 0.0019 0.0050 -0.0017 0.0003 0.0084 -0.0073 -0.0080 -0.0117 0.0096 0.0385 -0.0052 -0.0030 0.0176 -0.1248 -0.0708 -0.3695 -0.9166 -0.0048 -0.0030 0.0088 -0.0030 110. (0.00037) RY*( 7) C 4 s( 68.19%)p 0.26( 17.76%)d 0.21( 14.04%) -0.0000 0.0083 0.7456 0.3549 -0.0076 0.0005 0.1266 0.3938 -0.0376 0.0025 0.0322 -0.0629 0.0050 -0.0004 0.0066 0.0040 -0.0000 0.2219 -0.0720 -0.0056 -0.0144 0.0054 0.0183 -0.0079 -0.1125 0.2465 -0.1090 111. (0.00015) RY*( 8) C 4 s( 2.09%)p 3.42( 7.16%)d43.39( 90.75%) -0.0000 0.0013 -0.0516 0.1304 0.0352 0.0005 0.0022 -0.1135 0.0060 0.0005 0.0001 0.0079 -0.0014 -0.0157 -0.1195 0.2065 -0.0382 0.0185 0.0033 -0.6377 -0.6804 -0.0419 0.1658 -0.0505 -0.0674 0.0350 -0.0083 112. (0.00015) RY*( 9) C 4 s( 12.65%)p 3.67( 46.46%)d 3.23( 40.89%) -0.0000 0.0136 0.2492 -0.2288 0.1088 -0.0092 0.2088 -0.6388 0.0835 0.0064 0.0049 0.0241 -0.0715 0.0005 0.0025 -0.0115 0.0044 0.2118 0.1121 0.0167 0.0345 0.0031 -0.0073 0.4659 -0.1810 0.3121 0.0526 113. (0.00010) RY*(10) C 4 s( 28.38%)p 0.56( 16.02%)d 1.96( 55.60%) 0.0000 -0.0153 0.0946 0.5235 -0.0242 0.0053 0.0549 -0.2873 0.2496 -0.0065 0.0016 0.0249 0.1064 0.0014 0.0138 -0.0097 0.0045 -0.2411 -0.1194 0.0762 0.0576 0.0012 -0.0157 0.1046 -0.4015 -0.5491 0.0220 114. (0.00008) RY*(11) C 4 s( 13.88%)p 1.94( 26.88%)d 4.27( 59.23%) 115. (0.00005) RY*(12) C 4 s( 4.80%)p 1.19( 5.72%)d18.64( 89.48%) 116. (0.00004) RY*(13) C 4 s( 0.65%)p79.96( 51.81%)d73.36( 47.54%) 117. (0.00005) RY*(14) C 4 s( 27.03%)p 1.03( 27.86%)d 1.67( 45.10%) 118. (0.00002) RY*(15) C 4 s( 1.00%)p83.50( 83.42%)d15.59( 15.58%) 119. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 93.58%)d 0.07( 6.42%) 120. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 0.99%)d99.71( 99.01%) 121. (0.00000) RY*(18) C 4 s( 0.01%)p99.99( 99.93%)d 5.06( 0.06%) 122. (0.00000) RY*(19) C 4 s( 98.11%)p 0.01( 0.69%)d 0.01( 1.20%) 123. (0.00001) RY*(20) C 4 s( 10.21%)p 8.11( 82.89%)d 0.68( 6.90%) 124. (0.00001) RY*(21) C 4 s( 0.15%)p83.94( 12.83%)d99.99( 87.01%) 125. (0.00000) RY*(22) C 4 s( 3.89%)p 0.07( 0.26%)d24.61( 95.84%) 126. (0.00565) RY*( 1) C 5 s( 1.75%)p51.21( 89.58%)d 4.96( 8.68%) 0.0000 -0.0223 0.1292 -0.0168 0.0038 0.0187 -0.3433 0.0287 -0.0017 -0.0232 0.8783 -0.0692 -0.0083 0.0000 -0.0011 0.0003 -0.0005 -0.0743 0.2465 0.0016 -0.0000 -0.0001 0.0006 -0.0414 0.1360 -0.0046 0.0148 127. (0.00238) RY*( 2) C 5 s( 0.32%)p99.99( 96.64%)d 9.65( 3.04%) -0.0000 0.0032 0.0524 -0.0198 -0.0032 0.0291 0.9067 -0.1052 -0.0819 0.0158 0.3498 -0.0463 -0.0280 -0.0001 0.0070 -0.0022 0.0006 -0.0462 0.0592 0.0128 0.0046 0.0029 0.0046 0.0204 -0.1549 -0.0129 0.0062 128. (0.00088) RY*( 3) C 5 s( 4.06%)p 4.47( 18.15%)d19.18( 77.79%) -0.0000 0.0071 0.1893 -0.0563 -0.0390 -0.0041 0.0565 -0.1133 0.0387 0.0044 -0.1889 0.2240 -0.0529 -0.0027 0.2718 0.0280 0.0253 -0.6370 0.3371 -0.0297 -0.0311 -0.1031 -0.0099 -0.4258 0.2347 0.0928 -0.0316 129. (0.00083) RY*( 4) C 5 s( 0.60%)p99.99( 73.81%)d42.44( 25.58%) -0.0000 0.0018 0.0681 -0.0354 -0.0115 -0.0008 0.0221 -0.0157 0.0190 0.0012 -0.0588 0.0887 -0.0055 0.0073 -0.8431 -0.1015 -0.0670 -0.1909 0.1070 0.1815 0.1522 0.3549 0.0638 -0.1288 0.0701 0.0184 -0.0002 130. (0.00054) RY*( 5) C 5 s( 4.30%)p 3.02( 12.98%)d19.22( 82.72%) 0.0000 -0.0035 0.1949 -0.0678 -0.0211 0.0030 -0.0070 0.1000 -0.0331 -0.0048 -0.0320 -0.0247 0.0778 -0.0055 0.2989 -0.1240 0.0785 0.0576 -0.0022 0.8091 0.2723 0.1195 0.2756 0.0308 -0.0025 -0.0551 0.0282 131. (0.00039) RY*( 6) C 5 s( 62.35%)p 0.27( 16.58%)d 0.34( 21.07%) 0.0000 -0.0111 0.7764 0.1219 -0.0751 -0.0015 -0.0085 -0.1367 -0.2249 -0.0229 -0.1170 -0.2508 0.1233 0.0011 -0.0583 0.0217 -0.0159 0.2711 -0.0486 -0.1483 -0.0725 -0.0256 -0.0611 -0.2166 0.0694 -0.2103 0.0853 132. (0.00031) RY*( 7) C 5 s( 12.91%)p 2.71( 35.01%)d 4.03( 52.08%) -0.0000 -0.0047 0.3494 0.0693 -0.0462 0.0231 0.0230 0.4356 0.2201 0.0030 -0.0572 0.0989 0.3096 0.0008 -0.0356 0.0241 -0.0127 -0.3283 0.1316 -0.1022 -0.0581 -0.0492 -0.0309 0.5906 -0.1593 -0.0630 0.0208 133. (0.00016) RY*( 8) C 5 s( 3.47%)p 9.10( 31.55%)d18.74( 64.99%) 0.0000 -0.0221 -0.0608 0.1487 -0.0916 0.0063 0.0191 0.0421 0.0616 -0.0034 -0.0148 0.3077 -0.4629 0.0014 -0.0153 0.0014 -0.0074 0.0584 0.1358 0.0388 -0.0556 -0.0623 0.0148 0.0808 0.0883 -0.7070 0.3243 134. (0.00013) RY*( 9) C 5 s( 6.57%)p10.72( 70.45%)d 3.49( 22.97%) -0.0000 0.0059 0.0196 0.2475 0.0637 0.0133 0.0672 0.4502 -0.6388 0.0087 0.0347 0.2370 -0.1774 -0.0006 0.0041 0.0082 0.0038 -0.0382 -0.2109 -0.0239 0.0143 0.0254 -0.0177 0.0698 0.3610 0.2017 -0.0786 135. (0.00013) RY*(10) C 5 s( 4.37%)p 2.47( 10.77%)d19.44( 84.86%) 0.0000 -0.0021 -0.0003 0.2072 -0.0272 0.0008 -0.0093 -0.0643 0.0625 -0.0001 -0.0073 -0.0762 -0.0636 -0.0141 0.2889 0.0581 0.0514 -0.0640 0.0080 -0.2536 0.4628 0.7081 -0.2385 0.0622 -0.0053 -0.0605 0.0089 136. (0.00006) RY*(11) C 5 s( 5.19%)p 6.50( 33.77%)d11.75( 61.03%) 137. (0.00006) RY*(12) C 5 s( 56.42%)p 0.51( 28.79%)d 0.26( 14.78%) 138. (0.00004) RY*(13) C 5 s( 26.98%)p 1.42( 38.20%)d 1.29( 34.81%) 139. (0.00003) RY*(14) C 5 s( 8.87%)p 7.00( 62.07%)d 3.28( 29.06%) 140. (0.00000) RY*(15) C 5 s( 91.34%)p 0.05( 4.44%)d 0.05( 4.22%) 141. (0.00001) RY*(16) C 5 s( 1.58%)p 4.90( 7.76%)d57.19( 90.65%) 142. (0.00001) RY*(17) C 5 s( 1.32%)p71.70( 94.51%)d 3.16( 4.17%) 143. (0.00000) RY*(18) C 5 s( 0.59%)p 2.14( 1.26%)d99.99( 98.16%) 144. (0.00000) RY*(19) C 5 s( 0.01%)p 1.00( 94.12%)d 0.06( 5.87%) 145. (0.00001) RY*(20) C 5 s( 0.26%)p99.99( 57.74%)d99.99( 42.00%) 146. (0.00000) RY*(21) C 5 s( 6.76%)p 3.08( 20.80%)d10.71( 72.44%) 147. (0.00000) RY*(22) C 5 s( 0.13%)p 9.07( 1.15%)d99.99( 98.72%) 148. (0.00493) RY*( 1) C 6 s( 0.43%)p99.99( 87.85%)d27.01( 11.72%) 0.0000 0.0123 -0.0258 0.0586 0.0096 0.0056 -0.5568 -0.0375 0.0289 0.0143 -0.7509 0.0421 -0.0013 0.0015 0.0181 -0.0048 0.0029 -0.1674 0.2621 0.0128 0.0026 0.0045 -0.0086 0.0544 -0.0997 -0.0832 0.0200 149. (0.00336) RY*( 2) C 6 s( 0.23%)p99.99( 91.78%)d35.48( 7.99%) 0.0000 0.0121 0.0412 -0.0174 -0.0105 0.0086 0.7827 -0.0603 -0.0416 -0.0076 -0.5461 0.0193 -0.0113 0.0033 -0.0288 0.0080 -0.0032 -0.0625 0.1434 0.0026 0.0132 -0.0228 0.0016 -0.0608 0.2211 -0.0419 0.0212 150. (0.00177) RY*( 3) C 6 s( 0.96%)p91.31( 87.74%)d11.76( 11.30%) -0.0000 -0.0004 0.0971 -0.0110 0.0074 -0.0003 0.0417 -0.0413 0.0082 0.0001 0.0329 0.0289 -0.0104 -0.0099 0.9260 0.0039 0.1194 -0.0935 0.0455 0.0383 0.0479 -0.0120 0.2980 0.0961 -0.0096 0.0094 -0.0048 151. (0.00094) RY*( 4) C 6 s( 37.92%)p 0.31( 11.61%)d 1.33( 50.47%) 0.0000 0.0002 0.6116 -0.0713 -0.0028 0.0013 0.0468 -0.1157 -0.0298 -0.0007 0.1981 0.1523 -0.1181 -0.0020 -0.1511 -0.0034 -0.0192 -0.4999 0.3304 -0.0337 -0.0564 0.0547 -0.0903 0.3208 -0.1023 0.1160 -0.0582 152. (0.00056) RY*( 5) C 6 s( 0.33%)p91.99( 30.05%)d99.99( 69.62%) -0.0000 0.0023 0.0492 -0.0149 0.0248 -0.0103 -0.1505 -0.3811 0.3205 0.0062 0.0767 0.1005 -0.1084 -0.0066 -0.0028 0.0079 0.0439 0.1379 0.2260 -0.2964 -0.2988 0.1697 0.1227 -0.3049 0.5357 0.1524 -0.0455 153. (0.00045) RY*( 6) C 6 s( 0.14%)p86.57( 12.06%)d99.99( 87.80%) -0.0000 -0.0002 0.0260 -0.0184 0.0195 -0.0068 -0.0788 -0.1733 0.2205 0.0042 0.0857 0.0666 -0.1193 0.0077 0.0048 -0.0293 -0.0931 0.0516 0.1718 0.5078 0.5921 -0.3368 -0.1768 -0.0797 0.2871 0.0618 -0.0066 154. (0.00040) RY*( 7) C 6 s( 37.62%)p 1.17( 44.16%)d 0.48( 18.22%) 0.0000 0.0084 0.5504 0.2700 -0.0161 0.0041 -0.0434 -0.1064 0.0571 -0.0099 -0.1400 -0.5400 0.3365 -0.0004 -0.0058 -0.0218 -0.0025 0.1640 -0.2273 0.0440 0.0495 -0.0287 0.0299 -0.1523 -0.0274 0.2102 -0.1717 155. (0.00022) RY*( 8) C 6 s( 15.94%)p 2.24( 35.72%)d 3.03( 48.33%) 0.0000 0.0021 0.3782 -0.1270 -0.0162 0.0093 -0.0852 0.4224 -0.2158 0.0031 -0.0514 0.2778 -0.1937 0.0036 -0.0816 0.0292 -0.0039 0.1770 -0.0030 -0.2759 0.2123 -0.2894 0.3391 -0.3584 0.0250 -0.0189 0.0514 156. (0.00020) RY*( 9) C 6 s( 5.21%)p 5.17( 26.93%)d13.02( 67.86%) -0.0000 0.0133 0.2236 -0.0368 0.0248 -0.0022 -0.0434 0.1471 -0.1086 0.0055 -0.1547 0.4384 -0.0994 -0.0065 0.0757 -0.0429 0.0168 0.2939 -0.2798 0.4477 -0.2454 0.3442 -0.2104 0.0595 0.0988 0.2756 -0.0350 157. (0.00012) RY*(10) C 6 s( 2.65%)p 2.86( 7.59%)d33.82( 89.76%) 0.0000 -0.0163 0.0883 0.1219 -0.0602 0.0055 0.0084 0.0667 0.0391 -0.0043 0.0919 -0.1496 -0.1380 -0.0114 -0.1373 0.0295 -0.0057 -0.0953 0.1214 0.4105 0.0505 0.5180 0.4151 -0.2381 -0.0209 -0.4405 0.1044 158. (0.00010) RY*(11) C 6 s( 10.19%)p 1.21( 12.31%)d 7.61( 77.50%) 159. (0.00006) RY*(12) C 6 s( 63.80%)p 0.28( 17.78%)d 0.29( 18.42%) 160. (0.00006) RY*(13) C 6 s( 0.69%)p 5.40( 3.73%)d99.99( 95.58%) 161. (0.00004) RY*(14) C 6 s( 10.86%)p 3.75( 40.72%)d 4.46( 48.42%) 162. (0.00004) RY*(15) C 6 s( 5.80%)p12.96( 75.09%)d 3.30( 19.11%) 163. (0.00003) RY*(16) C 6 s( 2.95%)p 1.68( 4.96%)d31.23( 92.09%) 164. (0.00000) RY*(17) C 6 s( 0.03%)p99.99( 98.70%)d37.15( 1.27%) 165. (0.00001) RY*(18) C 6 s( 4.05%)p22.23( 90.02%)d 1.46( 5.93%) 166. (0.00000) RY*(19) C 6 s( 93.83%)p 0.05( 4.60%)d 0.02( 1.57%) 167. (0.00001) RY*(20) C 6 s( 0.84%)p21.55( 18.12%)d96.40( 81.04%) 168. (0.00000) RY*(21) C 6 s( 0.10%)p99.99( 98.22%)d16.31( 1.67%) 169. (0.00000) RY*(22) C 6 s( 5.57%)p 0.07( 0.37%)d16.89( 94.06%) 170. (0.00481) RY*( 1) C 7 s( 0.74%)p99.99( 93.94%)d 7.19( 5.32%) 0.0000 0.0424 0.0738 -0.0109 -0.0052 -0.0142 -0.9558 -0.0162 0.0484 -0.0001 0.0250 0.0003 0.0001 -0.0054 -0.1490 -0.0081 -0.0109 0.0019 -0.0026 -0.0122 0.0514 0.0024 -0.0021 0.0929 -0.2010 -0.0031 0.0362 171. (0.00420) RY*( 2) C 7 s( 0.00%)p 1.00( 91.87%)d 0.09( 8.13%) -0.0000 0.0010 0.0024 -0.0009 0.0000 -0.0001 -0.0240 0.0003 0.0011 0.0130 -0.9557 0.0664 -0.0153 -0.0003 -0.0044 -0.0000 -0.0002 -0.1289 0.2481 0.0004 0.0016 0.0292 0.0472 0.0024 -0.0025 -0.0002 0.0007 172. (0.00138) RY*( 3) C 7 s( 13.86%)p 3.14( 43.50%)d 3.08( 42.64%) 0.0000 0.0075 0.3675 0.0520 -0.0279 -0.0153 0.0728 -0.1624 0.2706 0.0000 -0.0002 -0.0042 -0.0012 -0.0018 -0.5716 -0.0512 -0.0225 -0.0010 -0.0039 0.3481 0.1662 -0.0315 0.0022 0.1765 0.4285 0.1648 0.1862 173. (0.00102) RY*( 4) C 7 s( 0.76%)p21.36( 16.26%)d99.99( 82.98%) 0.0000 0.0029 0.0617 0.0616 -0.0026 -0.0124 0.1014 -0.2493 0.0150 0.0002 0.0020 0.0094 -0.0042 0.0108 -0.2763 0.0652 -0.0945 0.0016 0.0046 -0.6612 0.3018 0.0904 -0.0282 -0.3224 -0.2076 0.2138 0.3160 174. (0.00062) RY*( 5) C 7 s( 7.12%)p 0.33( 2.37%)d12.72( 90.51%) 0.0000 -0.0042 0.2535 0.0735 0.0386 -0.0034 0.1084 0.0323 0.0403 -0.0004 -0.0053 -0.0230 -0.0058 -0.0076 -0.0774 -0.0266 0.0440 0.0112 0.0076 0.4918 -0.1174 -0.1517 0.0316 -0.4639 -0.6221 0.0983 0.1157 175. (0.00046) RY*( 6) C 7 s( 0.95%)p 3.39( 3.23%)d99.99( 95.82%) -0.0000 -0.0012 0.0972 -0.0067 0.0052 -0.0005 0.0155 0.0333 0.0054 0.0036 0.0437 0.1631 -0.0136 0.0074 0.0087 -0.0420 0.0184 -0.1146 -0.0098 0.1348 -0.0417 0.9398 -0.1895 -0.0351 -0.0652 -0.0105 -0.0149 176. (0.00039) RY*( 7) C 7 s( 5.43%)p 5.95( 32.32%)d11.46( 62.24%) 0.0000 0.0193 0.2301 0.0236 0.0217 -0.0084 -0.0892 0.0263 0.1317 -0.0004 0.0091 -0.0344 -0.0384 -0.0042 0.5252 -0.1166 0.0709 0.0365 0.0554 -0.0642 -0.2974 0.0038 0.0285 0.0495 0.1776 0.5323 0.4554 177. (0.00035) RY*( 8) C 7 s( 0.57%)p64.23( 36.46%)d99.99( 62.97%) 0.0000 0.0012 0.0739 -0.0144 0.0033 -0.0012 -0.0040 0.0026 0.0025 0.0068 -0.0917 0.3768 0.4597 -0.0009 0.0516 -0.0106 0.0057 -0.4425 -0.6459 -0.0307 -0.0215 -0.1160 0.0169 0.0048 0.0043 0.0291 0.0269 178. (0.00032) RY*( 9) C 7 s( 74.36%)p 0.10( 7.70%)d 0.24( 17.94%) 0.0000 -0.0076 0.8194 -0.2682 -0.0095 -0.0071 0.0507 0.1258 -0.2051 -0.0009 0.0033 -0.0408 -0.0244 0.0007 0.1074 -0.0517 0.0035 0.0366 0.0419 -0.2448 0.0364 -0.0478 0.0165 0.0864 -0.0342 -0.2442 -0.2104 179. (0.00020) RY*(10) C 7 s( 0.00%)p 1.00( 48.13%)d 1.08( 51.87%) -0.0000 -0.0005 0.0011 0.0068 -0.0002 -0.0004 -0.0013 -0.0114 0.0035 0.0150 0.1973 0.4163 -0.5183 -0.0009 -0.0001 0.0028 0.0002 -0.5761 0.2645 -0.0147 0.0046 -0.0872 0.3292 -0.0141 0.0132 -0.0133 -0.0099 180. (0.00011) RY*(11) C 7 s( 13.40%)p 3.12( 41.81%)d 3.34( 44.79%) 0.0000 -0.0093 0.1079 0.3431 -0.0673 -0.0164 -0.0999 -0.3536 0.4320 -0.0006 -0.0040 -0.0292 0.0281 0.0065 0.1716 -0.2362 0.0963 0.0229 -0.0053 -0.1053 -0.1597 0.0099 0.0568 -0.4252 0.2352 -0.3308 -0.2489 181. (0.00009) RY*(12) C 7 s( 0.06%)p99.99( 44.49%)d99.99( 55.44%) 182. (0.00007) RY*(13) C 7 s( 2.01%)p18.24( 36.70%)d30.46( 61.29%) 183. (0.00006) RY*(14) C 7 s( 0.01%)p99.99( 20.07%)d99.99( 79.92%) 184. (0.00005) RY*(15) C 7 s( 1.26%)p55.77( 70.03%)d22.86( 28.71%) 185. (0.00004) RY*(16) C 7 s( 72.86%)p 0.26( 19.29%)d 0.11( 7.84%) 186. (0.00002) RY*(17) C 7 s( 0.24%)p99.99( 55.59%)d99.99( 44.18%) 187. (0.00000) RY*(18) C 7 s( 0.13%)p99.99( 99.05%)d 6.06( 0.81%) 188. (0.00001) RY*(19) C 7 s( 2.94%)p28.85( 84.87%)d 4.14( 12.19%) 189. (0.00000) RY*(20) C 7 s( 2.11%)p23.33( 49.23%)d23.06( 48.66%) 190. (0.00000) RY*(21) C 7 s( 96.65%)p 0.02( 2.09%)d 0.01( 1.26%) 191. (0.00000) RY*(22) C 7 s( 4.76%)p 0.21( 0.98%)d19.81( 94.26%) 192. (0.00373) RY*( 1) N 8 s( 3.52%)p25.30( 89.12%)d 2.09( 7.36%) -0.0000 0.0121 0.1817 -0.0451 -0.0042 -0.0006 0.0992 -0.0021 -0.0069 0.0001 -0.0034 0.0005 0.0001 -0.0411 0.9377 -0.0082 0.0170 -0.0005 0.0006 -0.2364 -0.0984 0.0019 0.0004 0.0422 -0.0190 0.0646 -0.0417 193. (0.00152) RY*( 2) N 8 s( 0.00%)p 1.00( 91.98%)d 0.09( 8.02%) -0.0000 0.0000 -0.0010 0.0015 0.0001 0.0001 0.0052 -0.0013 -0.0005 0.0266 0.9510 -0.1150 -0.0379 0.0000 0.0030 0.0008 -0.0000 -0.1718 -0.1673 -0.0018 -0.0003 -0.1302 0.0760 -0.0012 -0.0015 0.0001 0.0004 194. (0.00038) RY*( 3) N 8 s( 3.37%)p28.18( 94.86%)d 0.53( 1.77%) 0.0000 0.0132 0.1818 -0.0196 -0.0084 -0.0263 -0.8907 0.2736 0.2656 0.0001 0.0045 -0.0013 -0.0014 0.0194 0.0499 -0.0744 0.0268 -0.0034 0.0006 -0.0792 0.0373 -0.0006 0.0005 0.0266 0.0064 -0.0962 0.0057 195. (0.00031) RY*( 4) N 8 s( 18.66%)p 1.83( 34.21%)d 2.53( 47.14%) -0.0000 0.0131 0.3394 -0.2656 0.0250 0.0318 0.2332 0.4281 0.3123 -0.0002 0.0007 -0.0040 -0.0008 -0.0149 -0.0726 -0.0168 0.0100 0.0068 -0.0030 0.1027 0.0342 0.0017 -0.0009 -0.5585 0.1090 0.3587 -0.0843 196. (0.00017) RY*( 5) N 8 s( 0.00%)p 1.00( 65.07%)d 0.54( 34.93%) -0.0000 0.0000 0.0021 -0.0002 -0.0000 0.0000 -0.0004 0.0053 -0.0011 0.0196 0.1174 0.7949 -0.0683 0.0001 0.0003 -0.0006 0.0001 0.5084 -0.2327 -0.0001 -0.0001 -0.1914 0.0021 0.0045 -0.0024 -0.0016 0.0002 197. (0.00009) RY*( 6) N 8 s( 0.02%)p99.99( 17.44%)d99.99( 82.54%) 198. (0.00007) RY*( 7) N 8 s( 7.05%)p 4.08( 28.75%)d 9.11( 64.20%) 199. (0.00005) RY*( 8) N 8 s( 13.70%)p 4.67( 64.02%)d 1.63( 22.29%) 200. (0.00005) RY*( 9) N 8 s( 0.00%)p 1.00( 19.11%)d 4.23( 80.89%) 201. (0.00004) RY*(10) N 8 s( 40.97%)p 0.57( 23.55%)d 0.87( 35.49%) 202. (0.00001) RY*(11) N 8 s( 12.98%)p 6.27( 81.42%)d 0.43( 5.60%) 203. (0.00001) RY*(12) N 8 s( 0.74%)p17.54( 12.92%)d99.99( 86.34%) 204. (0.00000) RY*(13) N 8 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.15%) 205. (0.00001) RY*(14) N 8 s( 0.00%)p 1.00( 6.92%)d13.46( 93.08%) 206. (0.00000) RY*(15) N 8 s( 0.00%)p 1.00( 99.28%)d 0.01( 0.72%) 207. (0.00000) RY*(16) N 8 s( 0.01%)p 1.00( 5.21%)d18.18( 94.78%) 208. (0.00001) RY*(17) N 8 s( 69.67%)p 0.13( 9.27%)d 0.30( 21.06%) 209. (0.00000) RY*(18) N 8 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 210. (0.00000) RY*(19) N 8 s( 0.09%)p99.99( 97.64%)d26.76( 2.28%) 211. (0.00000) RY*(20) N 8 s( 0.08%)p 6.45( 0.52%)d99.99( 99.40%) 212. (0.00001) RY*(21) N 8 s( 29.37%)p 1.98( 58.00%)d 0.43( 12.63%) 213. (0.00000) RY*(22) N 8 s( 0.15%)p 5.01( 0.77%)d99.99( 99.07%) 214. (0.00078) RY*( 1) H 9 s( 93.95%)p 0.06( 6.05%) -0.0049 0.9686 -0.0356 0.1398 -0.0192 -0.2015 215. (0.00051) RY*( 2) H 9 s( 14.69%)p 5.81( 85.31%) 0.0035 0.1489 0.3531 0.3153 0.0936 0.8631 216. (0.00017) RY*( 3) H 9 s( 9.37%)p 9.68( 90.63%) 0.0002 0.1701 0.2544 -0.8601 0.3835 0.1392 217. (0.00018) RY*( 4) H 9 s( 73.79%)p 0.36( 26.21%) 0.0037 -0.0416 0.8580 0.0128 -0.4118 -0.3039 218. (0.00002) RY*( 5) H 9 s( 8.24%)p11.13( 91.76%) 219. (0.00078) RY*( 1) H 10 s( 93.96%)p 0.06( 6.04%) -0.0050 0.9687 -0.0357 0.1388 0.0184 -0.2019 220. (0.00051) RY*( 2) H 10 s( 14.93%)p 5.70( 85.07%) 0.0035 0.1495 0.3563 0.3145 -0.1000 0.8612 221. (0.00018) RY*( 3) H 10 s( 9.29%)p 9.77( 90.71%) 0.0002 0.1689 0.2536 -0.8636 -0.3776 0.1373 222. (0.00018) RY*( 4) H 10 s( 73.58%)p 0.36( 26.42%) 0.0037 -0.0417 0.8568 0.0141 0.4139 -0.3044 223. (0.00002) RY*( 5) H 10 s( 8.27%)p11.08( 91.73%) 224. (0.00324) RY*( 1) C 11 s( 1.19%)p80.52( 96.14%)d 2.23( 2.66%) 0.0000 -0.0053 0.1090 0.0040 -0.0032 0.0149 -0.8747 0.0129 0.0242 -0.0164 0.4411 -0.0096 -0.0179 -0.0010 -0.0122 -0.0008 -0.0009 0.0200 0.1021 0.0040 -0.0008 -0.0030 0.0017 0.0793 0.0865 -0.0108 0.0437 225. (0.00101) RY*( 2) C 11 s( 28.99%)p 2.00( 57.89%)d 0.45( 13.12%) 0.0000 0.0118 0.5309 0.0890 -0.0051 -0.0156 -0.2461 0.0580 0.0516 -0.0133 -0.6367 0.0098 0.1055 -0.0043 0.2953 0.0498 0.0748 -0.1783 0.1594 -0.0965 -0.0746 -0.1704 -0.0250 -0.1171 0.1112 0.0459 -0.0356 226. (0.00074) RY*( 3) C 11 s( 3.57%)p15.03( 53.58%)d12.02( 42.85%) 0.0000 0.0055 0.1850 0.0375 0.0033 -0.0050 -0.0960 0.0341 0.0176 -0.0058 -0.2576 0.0407 0.0455 0.0111 -0.6441 -0.0761 -0.1850 -0.0718 0.0636 0.2195 0.2344 0.5494 -0.0265 -0.0681 0.0627 0.0571 -0.0422 227. (0.00036) RY*( 4) C 11 s( 9.89%)p 2.81( 27.84%)d 6.29( 62.27%) 0.0000 0.0011 -0.1842 0.2540 -0.0220 -0.0174 -0.2023 -0.1257 -0.1643 -0.0206 -0.3553 -0.0829 -0.2412 0.0017 -0.0457 -0.0235 -0.0045 0.4218 -0.2643 0.0186 -0.0139 -0.0194 0.0240 -0.0539 0.0000 -0.4861 0.3663 228. (0.00019) RY*( 5) C 11 s( 2.13%)p16.78( 35.73%)d29.19( 62.14%) -0.0000 -0.0004 0.1288 0.0638 0.0254 0.0033 -0.0034 0.0662 0.0674 0.0048 -0.0188 0.0926 0.2876 0.0063 0.2401 0.4286 -0.1236 0.0386 -0.2159 0.2536 -0.0911 0.2833 -0.1519 0.5274 -0.3209 -0.0848 0.0951 229. (0.00017) RY*( 6) C 11 s( 0.81%)p60.05( 48.73%)d62.19( 50.46%) -0.0000 0.0025 0.0265 0.0746 0.0428 0.0052 -0.0403 0.1244 -0.0040 0.0060 -0.0873 0.1480 0.3405 -0.0094 -0.2669 -0.4815 0.1465 0.0116 -0.1101 -0.3760 0.1409 -0.2404 0.0835 0.4372 -0.2668 -0.0062 0.0635 230. (0.00014) RY*( 7) C 11 s( 18.60%)p 3.07( 57.07%)d 1.31( 24.32%) -0.0000 -0.0063 0.3882 0.1852 0.0306 -0.0093 0.1752 -0.6258 0.0831 0.0064 0.2523 0.2158 -0.1564 -0.0075 0.0271 -0.0746 0.0192 -0.2357 0.0301 -0.2048 0.1038 0.1068 -0.1570 0.0193 -0.0251 -0.2851 0.1254 231. (0.00007) RY*( 8) C 11 s( 0.76%)p28.64( 21.87%)d99.99( 77.37%) 232. (0.00004) RY*( 9) C 11 s( 5.25%)p11.75( 61.71%)d 6.29( 33.04%) 233. (0.00004) RY*(10) C 11 s( 27.39%)p 1.99( 54.42%)d 0.66( 18.19%) 234. (0.00002) RY*(11) C 11 s( 6.12%)p13.68( 83.69%)d 1.67( 10.20%) 235. (0.00000) RY*(12) C 11 s( 0.04%)p99.99( 96.92%)d68.08( 3.04%) 236. (0.00000) RY*(13) C 11 s( 6.10%)p 0.92( 5.63%)d14.46( 88.27%) 237. (0.00001) RY*(14) C 11 s( 6.87%)p11.20( 77.02%)d 2.34( 16.11%) 238. (0.00000) RY*(15) C 11 s( 62.45%)p 0.13( 7.88%)d 0.48( 29.68%) 239. (0.00000) RY*(16) C 11 s( 1.19%)p 6.01( 7.13%)d77.26( 91.69%) 240. (0.00001) RY*(17) C 11 s( 3.42%)p17.51( 59.88%)d10.73( 36.70%) 241. (0.00000) RY*(18) C 11 s( 0.93%)p 7.10( 6.62%)d99.23( 92.45%) 242. (0.00000) RY*(19) C 11 s( 6.81%)p 2.55( 17.34%)d11.13( 75.84%) 243. (0.00000) RY*(20) C 11 s( 4.68%)p 2.88( 13.46%)d17.51( 81.87%) 244. (0.00000) RY*(21) C 11 s( 97.82%)p 0.02( 1.90%)d 0.00( 0.29%) 245. (0.00000) RY*(22) C 11 s( 5.00%)p 1.58( 7.91%)d17.40( 87.09%) 246. (0.00074) RY*( 1) H 12 s( 96.04%)p 0.04( 3.96%) -0.0028 0.9800 -0.0050 0.0103 0.1983 0.0125 247. (0.00010) RY*( 2) H 12 s( 83.94%)p 0.19( 16.06%) 0.0054 0.0385 0.9154 0.3551 -0.1857 0.0000 248. (0.00011) RY*( 3) H 12 s( 0.02%)p99.99( 99.98%) -0.0002 0.0090 0.0089 -0.0136 0.0198 -0.9996 249. (0.00008) RY*( 4) H 12 s( 3.61%)p26.70( 96.39%) 250. (0.00003) RY*( 5) H 12 s( 16.42%)p 5.09( 83.58%) 251. (0.00118) RY*( 1) H 13 s( 99.66%)p 0.00( 0.34%) -0.0026 0.9983 0.0016 0.0578 -0.0085 0.0043 252. (0.00014) RY*( 2) H 13 s( 47.06%)p 1.12( 52.94%) -0.0009 -0.0307 0.6853 0.5402 0.3593 0.3294 253. (0.00012) RY*( 3) H 13 s( 2.66%)p36.66( 97.34%) 0.0033 -0.0257 0.1609 0.2887 -0.9229 0.1960 254. (0.00006) RY*( 4) H 13 s( 42.02%)p 1.38( 57.98%) 255. (0.00005) RY*( 5) H 13 s( 8.63%)p10.59( 91.37%) 256. (0.00123) RY*( 1) H 14 s( 99.87%)p 0.00( 0.13%) -0.0028 0.9993 0.0008 0.0315 0.0149 0.0114 257. (0.00014) RY*( 2) H 14 s( 45.84%)p 1.18( 54.16%) -0.0016 -0.0200 0.6767 0.4474 0.5343 -0.2366 258. (0.00011) RY*( 3) H 14 s( 9.94%)p 9.06( 90.06%) 0.0013 0.0033 0.3152 0.3754 -0.8305 -0.2644 259. (0.00006) RY*( 4) H 14 s( 36.53%)p 1.74( 63.47%) 260. (0.00005) RY*( 5) H 14 s( 7.85%)p11.73( 92.15%) 261. (0.00084) RY*( 1) H 15 s( 99.43%)p 0.01( 0.57%) -0.0008 0.9971 0.0059 0.0238 -0.0718 -0.0046 262. (0.00019) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0001 0.0041 -0.0030 0.0006 -0.0069 1.0000 263. (0.00014) RY*( 3) H 15 s( 84.60%)p 0.18( 15.40%) 0.0075 -0.0345 0.9191 0.1954 -0.3403 0.0004 264. (0.00004) RY*( 4) H 15 s( 12.63%)p 6.92( 87.37%) 265. (0.00004) RY*( 5) H 15 s( 3.38%)p28.59( 96.62%) 266. (0.00334) RY*( 1) C 16 s( 0.01%)p99.99( 97.15%)d99.99( 2.83%) -0.0000 0.0015 0.0111 -0.0024 -0.0006 0.0010 0.0067 0.0029 0.0012 0.0160 -0.9842 0.0199 0.0467 -0.0001 -0.0003 -0.0002 0.0000 -0.0922 -0.1050 -0.0002 0.0003 -0.0005 0.0005 0.0268 -0.0401 0.0381 -0.0708 267. (0.00094) RY*( 2) C 16 s( 0.01%)p 1.00( 41.68%)d 1.40( 58.31%) -0.0000 0.0001 0.0041 0.0061 0.0009 -0.0001 0.0032 -0.0022 -0.0047 -0.0001 0.0006 0.0011 0.0004 0.0145 -0.6181 0.0006 -0.1858 0.0024 -0.0019 -0.7087 0.0629 0.1296 -0.2453 -0.0015 0.0005 0.0021 -0.0061 268. (0.00049) RY*( 3) C 16 s( 12.31%)p 6.23( 76.63%)d 0.90( 11.07%) 0.0000 0.0100 0.2959 0.1862 -0.0268 0.0326 0.8736 0.0217 0.0061 0.0041 -0.0053 0.0368 0.0077 0.0001 0.0073 -0.0037 0.0014 -0.0278 0.0258 -0.0009 0.0015 0.0022 -0.0021 0.1570 -0.0404 -0.2336 0.1685 269. (0.00024) RY*( 4) C 16 s( 14.01%)p 2.81( 39.43%)d 3.32( 46.56%) -0.0000 0.0071 0.3433 -0.1383 0.0556 -0.0115 0.1621 -0.2495 -0.5343 -0.0040 0.0093 -0.1178 0.0719 -0.0004 0.0258 -0.0164 0.0077 0.1895 -0.1279 -0.0065 0.0112 0.0125 -0.0109 -0.4032 0.2743 0.3414 -0.2421 270. (0.00018) RY*( 5) C 16 s( 0.40%)p83.73( 33.63%)d99.99( 65.97%) 0.0000 -0.0030 0.0108 0.0495 -0.0379 0.0071 -0.0449 0.0271 0.1517 -0.0083 -0.0131 -0.4305 0.3533 -0.0004 -0.0097 0.0012 0.0005 0.6640 -0.3952 0.0116 -0.0005 0.0088 -0.0037 0.1821 -0.1128 -0.0573 0.1150 271. (0.00009) RY*( 6) C 16 s( 0.13%)p99.99( 29.67%)d99.99( 70.19%) 272. (0.00008) RY*( 7) C 16 s( 28.43%)p 0.84( 23.79%)d 1.68( 47.78%) 273. (0.00006) RY*( 8) C 16 s( 0.56%)p77.57( 43.15%)d99.99( 56.29%) 274. (0.00003) RY*( 9) C 16 s( 10.24%)p 4.39( 44.98%)d 4.37( 44.78%) 275. (0.00002) RY*(10) C 16 s( 8.06%)p 6.62( 53.36%)d 4.79( 38.58%) 276. (0.00000) RY*(11) C 16 s( 0.01%)p99.99( 84.85%)d99.99( 15.14%) 277. (0.00000) RY*(12) C 16 s( 0.00%)p 1.00( 95.87%)d 0.04( 4.13%) 278. (0.00001) RY*(13) C 16 s( 0.52%)p99.99( 73.21%)d50.92( 26.27%) 279. (0.00000) RY*(14) C 16 s( 0.10%)p99.99( 15.71%)d99.99( 84.19%) 280. (0.00000) RY*(15) C 16 s( 96.67%)p 0.03( 2.86%)d 0.00( 0.46%) 281. (0.00000) RY*(16) C 16 s( 0.00%)p 1.00( 4.44%)d21.54( 95.56%) 282. (0.00000) RY*(17) C 16 s( 49.46%)p 0.39( 19.29%)d 0.63( 31.24%) 283. (0.00000) RY*(18) C 16 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 284. (0.00000) RY*(19) C 16 s( 0.41%)p99.99( 90.18%)d23.08( 9.41%) 285. (0.00000) RY*(20) C 16 s( 8.12%)p 0.80( 6.49%)d10.52( 85.39%) 286. (0.00001) RY*(21) C 16 s( 62.48%)p 0.25( 15.81%)d 0.35( 21.71%) 287. (0.00000) RY*(22) C 16 s( 8.08%)p 0.99( 8.01%)d10.39( 83.91%) 288. (0.00073) RY*( 1) H 17 s( 95.72%)p 0.04( 4.28%) -0.0030 0.9784 -0.0013 -0.1774 0.1064 -0.0005 289. (0.00011) RY*( 2) H 17 s( 53.07%)p 0.88( 46.93%) 0.0028 -0.0509 0.7267 -0.5393 -0.4220 -0.0214 290. (0.00010) RY*( 3) H 17 s( 0.02%)p99.99( 99.98%) 291. (0.00007) RY*( 4) H 17 s( 37.05%)p 1.70( 62.95%) 292. (0.00003) RY*( 5) H 17 s( 14.18%)p 6.05( 85.82%) 293. (0.00080) RY*( 1) H 18 s( 97.82%)p 0.02( 2.18%) -0.0029 0.9890 0.0055 -0.1349 -0.0017 0.0597 294. (0.00014) RY*( 2) H 18 s( 43.69%)p 1.29( 56.31%) -0.0004 -0.0843 0.6556 -0.7032 0.0758 -0.2506 295. (0.00010) RY*( 3) H 18 s( 4.37%)p21.89( 95.63%) 296. (0.00006) RY*( 4) H 18 s( 52.11%)p 0.92( 47.89%) 297. (0.00005) RY*( 5) H 18 s( 2.03%)p48.36( 97.97%) 298. (0.00081) RY*( 1) H 19 s( 97.88%)p 0.02( 2.12%) -0.0029 0.9893 0.0055 -0.1328 -0.0003 -0.0593 299. (0.00014) RY*( 2) H 19 s( 43.88%)p 1.28( 56.12%) -0.0005 -0.0838 0.6571 -0.7052 0.0732 0.2418 300. (0.00010) RY*( 3) H 19 s( 4.43%)p21.58( 95.57%) 301. (0.00006) RY*( 4) H 19 s( 52.46%)p 0.91( 47.54%) 302. (0.00005) RY*( 5) H 19 s( 1.36%)p72.33( 98.64%) 303. (0.00076) RY*( 1) H 20 s( 99.51%)p 0.00( 0.49%) -0.0009 0.9975 0.0061 0.0204 0.0666 -0.0059 304. (0.00019) RY*( 2) H 20 s( 0.00%)p 1.00(100.00%) 0.0001 0.0055 -0.0031 0.0008 0.0068 1.0000 305. (0.00014) RY*( 3) H 20 s( 82.89%)p 0.21( 17.11%) 0.0079 -0.0334 0.9098 0.2231 0.3484 0.0005 306. (0.00004) RY*( 4) H 20 s( 11.76%)p 7.51( 88.24%) 307. (0.00005) RY*( 5) H 20 s( 5.89%)p15.99( 94.11%) 308. (0.00123) RY*( 1) H 21 s( 99.86%)p 0.00( 0.14%) -0.0028 0.9993 0.0008 0.0319 -0.0151 0.0130 309. (0.00014) RY*( 2) H 21 s( 46.47%)p 1.15( 53.53%) -0.0016 -0.0197 0.6814 0.4433 -0.5315 -0.2374 310. (0.00011) RY*( 3) H 21 s( 9.48%)p 9.55( 90.52%) 0.0013 0.0036 0.3078 0.3806 0.8306 -0.2655 311. (0.00006) RY*( 4) H 21 s( 36.29%)p 1.76( 63.71%) 312. (0.00005) RY*( 5) H 21 s( 7.92%)p11.62( 92.08%) 313. (0.00118) RY*( 1) H 22 s( 99.66%)p 0.00( 0.34%) -0.0026 0.9983 0.0016 0.0583 0.0066 0.0020 314. (0.00014) RY*( 2) H 22 s( 47.62%)p 1.10( 52.38%) -0.0008 -0.0312 0.6893 0.5427 -0.3469 0.3301 315. (0.00012) RY*( 3) H 22 s( 2.15%)p45.55( 97.85%) 0.0033 -0.0237 0.1446 0.2916 0.9261 0.1894 316. (0.00006) RY*( 4) H 22 s( 42.14%)p 1.37( 57.86%) 317. (0.00005) RY*( 5) H 22 s( 8.47%)p10.81( 91.53%) 318. (0.00076) RY*( 1) H 23 s( 95.99%)p 0.04( 4.01%) -0.0028 0.9797 -0.0048 0.0127 -0.1995 0.0128 319. (0.00010) RY*( 2) H 23 s( 83.41%)p 0.20( 16.59%) 0.0055 0.0375 0.9125 0.3629 0.1849 -0.0000 320. (0.00011) RY*( 3) H 23 s( 0.02%)p99.99( 99.98%) -0.0002 0.0092 0.0102 -0.0164 -0.0203 -0.9996 321. (0.00008) RY*( 4) H 23 s( 3.88%)p24.80( 96.12%) 322. (0.00003) RY*( 5) H 23 s( 16.73%)p 4.98( 83.27%) 323. (0.01594) BD*( 1) C 1 - C 2 ( 50.64%) 0.7116* C 1 s( 30.53%)p 2.27( 69.37%)d 0.00( 0.10%) 0.0003 0.5523 0.0151 -0.0031 0.0000 0.4014 -0.0112 -0.0067 0.0011 -0.7294 0.0049 0.0144 -0.0005 0.0111 0.0001 -0.0005 0.0000 -0.0227 0.0005 0.0001 0.0003 -0.0011 0.0004 -0.0144 0.0006 -0.0171 0.0011 ( 49.36%) -0.7026* C 2 s( 30.83%)p 2.24( 69.12%)d 0.00( 0.05%) -0.0001 0.5552 -0.0010 -0.0016 -0.0012 -0.4108 -0.0088 0.0037 0.0014 0.7227 -0.0045 -0.0078 -0.0026 -0.0048 0.0006 0.0001 0.0001 -0.0047 -0.0116 -0.0001 0.0002 -0.0002 -0.0000 -0.0018 -0.0065 -0.0174 0.0014 324. (0.01172) BD*( 1) C 1 - H 21 ( 39.48%) 0.6283* C 1 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) -0.0001 0.4803 -0.0061 0.0008 0.0000 -0.5235 -0.0012 -0.0010 0.0009 0.0643 -0.0170 0.0031 -0.0009 -0.6999 -0.0019 -0.0044 -0.0014 -0.0002 0.0004 0.0256 0.0011 0.0000 -0.0017 0.0091 0.0004 0.0131 0.0023 ( 60.52%) -0.7780* H 21 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0024 -0.0000 0.0086 -0.0015 0.0125 325. (0.01225) BD*( 1) C 1 - H 22 ( 40.07%) 0.6330* C 1 s( 22.76%)p 3.39( 77.15%)d 0.00( 0.09%) -0.0001 0.4771 -0.0053 0.0006 -0.0002 -0.5040 -0.0010 -0.0010 0.0011 0.0941 -0.0194 0.0029 -0.0012 0.7129 0.0020 0.0035 0.0016 -0.0009 0.0001 -0.0253 -0.0008 0.0006 0.0028 0.0078 0.0008 0.0143 0.0025 ( 59.93%) -0.7741* H 22 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0022 -0.0000 0.0077 -0.0032 -0.0132 326. (0.00502) BD*( 1) C 1 - H 23 ( 39.48%) 0.6283* C 1 s( 23.62%)p 3.23( 76.31%)d 0.00( 0.07%) 0.0001 -0.4860 0.0017 -0.0016 -0.0002 -0.5560 -0.0200 0.0004 -0.0003 -0.6731 0.0043 -0.0064 0.0010 0.0208 -0.0002 0.0002 0.0002 -0.0217 -0.0056 0.0007 0.0001 -0.0001 0.0007 -0.0007 0.0020 0.0154 0.0001 ( 60.52%) -0.7780* H 23 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0006 -0.0004 0.0101 0.0117 -0.0002 327. (0.01978) BD*( 1) C 2 - C 3 ( 49.07%) 0.7005* C 2 s( 35.61%)p 1.81( 64.32%)d 0.00( 0.07%) 0.0001 -0.5967 0.0042 -0.0000 -0.0000 -0.8016 0.0073 0.0088 0.0006 0.0032 0.0207 -0.0013 -0.0007 -0.0036 -0.0001 -0.0000 0.0001 0.0065 -0.0011 -0.0002 0.0000 0.0003 -0.0000 -0.0123 -0.0138 0.0184 0.0007 ( 50.93%) -0.7137* C 3 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) -0.0000 -0.5997 -0.0120 -0.0003 -0.0005 0.7980 -0.0120 -0.0131 0.0022 -0.0292 0.0319 -0.0026 0.0030 0.0006 -0.0001 -0.0001 -0.0000 -0.0069 0.0036 -0.0000 -0.0001 0.0001 -0.0000 -0.0167 -0.0107 0.0254 -0.0024 328. (0.36153) BD*( 2) C 2 - C 3 ( 49.39%) 0.7028* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0017 -0.0017 -0.0005 -0.0001 0.0032 0.0014 0.0004 -0.0002 -0.0061 0.0007 0.0003 -0.0001 -0.9995 -0.0043 -0.0212 -0.0051 -0.0008 0.0001 -0.0115 -0.0087 0.0122 -0.0000 -0.0004 -0.0000 -0.0013 0.0005 ( 50.61%) -0.7114* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0007 0.0008 -0.0006 -0.0000 0.0012 0.0008 0.0007 -0.0000 -0.0030 -0.0003 -0.0003 -0.0003 -0.9994 -0.0153 -0.0262 -0.0009 -0.0000 -0.0002 0.0150 0.0054 0.0057 0.0023 -0.0001 0.0000 -0.0005 0.0003 329. (0.03019) BD*( 1) C 2 - C 7 ( 50.58%) 0.7112* C 2 s( 33.42%)p 1.99( 66.50%)d 0.00( 0.09%) 0.0000 0.5781 0.0040 0.0014 0.0014 -0.4333 0.0112 0.0046 0.0006 -0.6905 -0.0114 0.0105 0.0010 0.0039 -0.0003 -0.0002 -0.0000 0.0139 0.0119 -0.0001 -0.0001 -0.0002 0.0000 -0.0110 -0.0051 -0.0193 -0.0011 ( 49.42%) -0.7030* C 7 s( 36.36%)p 1.75( 63.59%)d 0.00( 0.05%) -0.0000 0.6029 0.0051 0.0005 0.0001 0.3701 0.0200 -0.0060 0.0008 0.7060 0.0058 -0.0070 -0.0005 0.0014 0.0006 -0.0001 -0.0003 0.0129 -0.0065 -0.0005 -0.0000 -0.0002 0.0000 -0.0100 0.0036 -0.0133 -0.0031 330. (0.02387) BD*( 1) C 3 - C 4 ( 50.35%) 0.7095* C 3 s( 36.23%)p 1.76( 63.66%)d 0.00( 0.11%) 0.0000 0.6018 0.0093 -0.0009 0.0004 0.4281 -0.0302 -0.0042 -0.0015 -0.6724 -0.0073 0.0131 -0.0029 0.0030 0.0000 -0.0000 -0.0000 -0.0120 -0.0096 0.0001 -0.0000 -0.0002 0.0000 -0.0137 -0.0024 -0.0259 0.0032 ( 49.65%) -0.7047* C 4 s( 34.07%)p 1.93( 65.85%)d 0.00( 0.08%) 0.0000 0.5837 -0.0020 0.0002 0.0003 -0.3936 -0.0163 0.0052 0.0014 0.7092 -0.0172 -0.0070 -0.0011 -0.0003 -0.0000 0.0000 0.0000 -0.0109 -0.0142 0.0001 0.0000 -0.0000 -0.0001 -0.0004 -0.0083 -0.0192 -0.0037 331. (0.01526) BD*( 1) C 3 - H 20 ( 40.15%) 0.6337* C 3 s( 27.64%)p 2.62( 72.31%)d 0.00( 0.05%) 0.0004 -0.5255 0.0174 -0.0005 0.0009 -0.4215 -0.0016 0.0005 0.0021 -0.7385 -0.0092 0.0026 0.0021 0.0013 -0.0001 -0.0001 -0.0000 -0.0089 -0.0116 0.0000 0.0000 0.0000 0.0000 0.0048 0.0073 0.0126 0.0015 ( 59.85%) -0.7736* H 20 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0023 -0.0007 0.0099 0.0181 -0.0000 332. (0.02299) BD*( 1) C 4 - C 5 ( 49.60%) 0.7043* C 4 s( 34.47%)p 1.90( 65.45%)d 0.00( 0.07%) -0.0000 -0.5871 0.0021 -0.0003 -0.0003 0.3977 0.0169 -0.0052 -0.0016 0.7041 -0.0174 -0.0072 -0.0013 0.0003 0.0000 -0.0000 -0.0000 -0.0112 -0.0144 -0.0000 -0.0000 -0.0000 -0.0001 -0.0003 0.0081 0.0173 0.0042 ( 50.40%) -0.7099* C 5 s( 36.35%)p 1.75( 63.54%)d 0.00( 0.11%) -0.0000 -0.6029 -0.0095 0.0006 -0.0005 -0.4315 0.0323 0.0033 0.0022 -0.6692 -0.0066 0.0129 -0.0029 -0.0032 0.0000 0.0000 0.0000 -0.0123 -0.0099 -0.0001 0.0000 -0.0002 0.0000 0.0140 0.0018 0.0255 -0.0031 333. (0.37198) BD*( 2) C 4 - C 5 ( 50.09%) 0.7078* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0006 0.0003 -0.0001 -0.0000 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 0.0000 0.9996 0.0097 0.0188 0.0075 0.0001 0.0000 -0.0139 -0.0081 -0.0038 -0.0079 0.0001 0.0001 -0.0001 -0.0001 ( 49.91%) -0.7064* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0009 0.0002 -0.0006 -0.0001 -0.0017 0.0002 0.0003 -0.0002 -0.0028 -0.0001 -0.0001 0.0001 0.9995 0.0127 0.0225 0.0014 -0.0001 0.0001 0.0005 0.0016 0.0142 0.0064 0.0000 0.0000 0.0003 -0.0001 334. (0.01591) BD*( 1) C 4 - C 16 ( 49.20%) 0.7014* C 4 s( 31.34%)p 2.19( 68.62%)d 0.00( 0.04%) 0.0001 -0.5598 -0.0029 0.0006 0.0005 -0.8283 -0.0044 0.0070 0.0032 0.0010 -0.0028 0.0003 -0.0000 -0.0017 0.0000 0.0000 0.0000 0.0004 0.0001 -0.0001 -0.0000 0.0000 -0.0000 -0.0029 -0.0140 0.0146 0.0023 ( 50.80%) -0.7127* C 16 s( 30.65%)p 2.26( 69.25%)d 0.00( 0.11%) -0.0003 -0.5534 -0.0161 0.0002 -0.0002 0.8320 -0.0094 -0.0155 0.0008 -0.0001 -0.0004 0.0013 0.0004 0.0018 -0.0000 -0.0000 0.0000 -0.0008 0.0007 -0.0001 -0.0000 -0.0000 0.0000 -0.0279 0.0015 0.0165 -0.0007 335. (0.02008) BD*( 1) C 5 - C 6 ( 50.97%) 0.7139* C 5 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0000 0.5981 0.0110 0.0001 0.0005 -0.7995 0.0128 0.0135 -0.0019 -0.0236 0.0318 -0.0033 0.0032 -0.0009 0.0001 0.0001 0.0000 -0.0071 0.0034 0.0000 0.0001 0.0001 -0.0000 0.0172 0.0102 -0.0253 0.0027 ( 49.03%) -0.7002* C 6 s( 35.51%)p 1.81( 64.42%)d 0.00( 0.07%) -0.0001 0.5959 -0.0044 0.0000 -0.0001 0.8022 -0.0073 -0.0090 -0.0009 -0.0025 0.0207 -0.0014 -0.0009 0.0046 0.0001 0.0001 -0.0001 0.0065 -0.0013 0.0002 -0.0000 0.0003 -0.0000 0.0124 0.0137 -0.0185 -0.0006 336. (0.01537) BD*( 1) C 5 - H 15 ( 40.15%) 0.6336* C 5 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.05%) -0.0004 0.5262 -0.0164 0.0003 -0.0011 0.4152 0.0010 -0.0010 -0.0016 -0.7416 -0.0088 0.0033 0.0018 -0.0009 0.0001 0.0001 0.0000 -0.0094 -0.0112 -0.0000 -0.0000 0.0000 0.0000 -0.0057 -0.0071 -0.0125 -0.0014 ( 59.85%) -0.7737* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0008 -0.0098 0.0183 0.0000 337. (0.02999) BD*( 1) C 6 - C 7 ( 50.58%) 0.7112* C 6 s( 33.52%)p 1.98( 66.40%)d 0.00( 0.09%) 0.0000 0.5789 0.0041 0.0013 0.0015 -0.4282 0.0114 0.0046 0.0005 0.6930 0.0112 -0.0105 -0.0009 0.0067 -0.0003 -0.0001 -0.0000 -0.0139 -0.0118 -0.0001 -0.0001 0.0002 -0.0000 -0.0112 -0.0053 -0.0195 -0.0011 ( 49.42%) -0.7030* C 7 s( 36.53%)p 1.74( 63.42%)d 0.00( 0.05%) -0.0000 0.6044 0.0050 0.0005 0.0001 0.3643 0.0198 -0.0060 0.0008 -0.7078 -0.0057 0.0070 0.0003 0.0037 0.0006 -0.0000 -0.0003 -0.0127 0.0064 -0.0005 -0.0000 0.0003 -0.0000 -0.0102 0.0038 -0.0131 -0.0029 338. (0.40845) BD*( 2) C 6 - C 7 ( 48.13%) 0.6938* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0032 -0.0027 -0.0003 -0.0001 0.0034 0.0019 0.0013 -0.0002 0.0091 -0.0031 -0.0009 0.0000 -0.9994 -0.0078 -0.0224 -0.0073 0.0009 -0.0000 -0.0012 0.0018 -0.0182 -0.0054 0.0008 -0.0009 -0.0020 0.0008 ( 51.87%) -0.7202* C 7 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 -0.0082 -0.0040 -0.0002 0.0002 0.0198 0.0062 -0.0024 0.0011 -0.0017 0.0003 0.0008 -0.0000 -0.9993 -0.0068 -0.0226 -0.0039 -0.0002 0.0000 -0.0140 -0.0001 0.0086 -0.0025 -0.0007 -0.0005 -0.0018 -0.0022 339. (0.01593) BD*( 1) C 6 - C 11 ( 49.35%) 0.7025* C 6 s( 30.83%)p 2.24( 69.12%)d 0.00( 0.05%) 0.0001 -0.5552 0.0009 0.0016 0.0012 0.4150 0.0086 -0.0037 -0.0015 0.7203 -0.0046 -0.0079 -0.0027 0.0062 -0.0006 -0.0000 -0.0001 -0.0047 -0.0116 0.0001 -0.0002 -0.0002 -0.0000 0.0017 0.0064 0.0173 -0.0014 ( 50.65%) -0.7117* C 11 s( 30.52%)p 2.27( 69.38%)d 0.00( 0.10%) -0.0003 -0.5523 -0.0148 0.0031 -0.0000 -0.4057 0.0112 0.0068 -0.0011 -0.7271 0.0048 0.0144 -0.0005 -0.0110 -0.0001 0.0004 -0.0000 -0.0228 0.0006 -0.0001 -0.0003 -0.0011 0.0004 0.0141 -0.0006 0.0171 -0.0012 340. (0.01996) BD*( 1) C 7 - N 8 ( 59.75%) 0.7730* C 7 s( 26.87%)p 2.72( 73.04%)d 0.00( 0.09%) -0.0001 0.5181 -0.0169 -0.0015 -0.0007 -0.8535 0.0373 0.0103 0.0014 0.0040 -0.0001 -0.0000 0.0000 -0.0210 0.0070 0.0011 0.0015 -0.0001 0.0002 0.0008 -0.0038 0.0001 0.0000 0.0154 -0.0139 -0.0204 -0.0060 ( 40.25%) -0.6345* N 8 s( 36.82%)p 1.71( 62.98%)d 0.01( 0.20%) 0.0000 0.6067 -0.0038 -0.0071 -0.0002 0.7930 -0.0150 -0.0130 0.0020 -0.0036 0.0001 0.0001 -0.0000 0.0244 0.0004 -0.0036 -0.0016 -0.0003 -0.0000 0.0159 -0.0003 -0.0000 -0.0000 0.0296 0.0037 -0.0290 0.0006 341. (0.00818) BD*( 1) N 8 - H 9 ( 31.17%) 0.5583* N 8 s( 25.35%)p 2.94( 74.43%)d 0.01( 0.21%) 0.0002 -0.5035 -0.0021 -0.0043 0.0001 0.3964 -0.0257 0.0061 -0.0010 0.7049 -0.0176 -0.0017 0.0002 -0.2988 -0.0007 -0.0020 0.0010 -0.0097 -0.0060 0.0161 0.0004 0.0362 -0.0001 0.0195 0.0017 0.0055 0.0009 ( 68.83%) -0.8296* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0027 -0.0003 -0.0066 -0.0161 0.0088 342. (0.00821) BD*( 1) N 8 - H 10 ( 31.18%) 0.5584* N 8 s( 25.34%)p 2.94( 74.44%)d 0.01( 0.21%) 0.0002 -0.5034 -0.0021 -0.0043 0.0001 0.3900 -0.0256 0.0061 -0.0009 -0.7067 0.0178 0.0016 -0.0002 -0.3031 -0.0006 -0.0020 0.0010 0.0093 0.0059 0.0158 0.0005 -0.0366 0.0001 0.0195 0.0018 0.0051 0.0009 ( 68.82%) -0.8296* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0027 -0.0003 -0.0065 0.0161 0.0089 343. (0.00500) BD*( 1) C 11 - H 12 ( 39.48%) 0.6283* C 11 s( 23.61%)p 3.23( 76.31%)d 0.00( 0.07%) -0.0001 0.4859 -0.0016 0.0016 0.0002 0.5522 0.0200 -0.0005 0.0003 -0.6763 0.0042 -0.0064 0.0010 -0.0185 0.0002 -0.0001 -0.0002 -0.0218 -0.0055 -0.0006 -0.0001 -0.0002 0.0007 0.0004 -0.0021 -0.0154 -0.0001 ( 60.52%) -0.7779* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0006 0.0004 -0.0100 0.0118 0.0002 344. (0.01231) BD*( 1) C 11 - H 13 ( 40.08%) 0.6331* C 11 s( 22.77%)p 3.39( 77.14%)d 0.00( 0.09%) -0.0001 0.4771 -0.0052 0.0005 -0.0002 -0.5062 -0.0009 -0.0010 0.0011 -0.0902 0.0194 -0.0028 0.0012 0.7118 0.0020 0.0036 0.0015 0.0008 -0.0001 -0.0253 -0.0008 -0.0005 -0.0028 0.0079 0.0008 0.0142 0.0025 ( 59.92%) -0.7741* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0023 -0.0000 0.0077 0.0031 -0.0132 345. (0.01179) BD*( 1) C 11 - H 14 ( 39.49%) 0.6284* C 11 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) -0.0001 0.4803 -0.0060 0.0008 0.0000 -0.5221 -0.0011 -0.0011 0.0009 -0.0623 0.0170 -0.0031 0.0009 -0.7011 -0.0019 -0.0045 -0.0014 0.0002 -0.0004 0.0255 0.0011 -0.0000 0.0017 0.0090 0.0004 0.0132 0.0022 ( 60.51%) -0.7779* H 14 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0024 -0.0000 0.0085 0.0014 0.0125 346. (0.00403) BD*( 1) C 16 - H 17 ( 39.96%) 0.6321* C 16 s( 23.31%)p 3.29( 76.61%)d 0.00( 0.08%) 0.0001 -0.4828 0.0033 0.0002 0.0001 -0.3205 0.0132 -0.0046 0.0013 0.8143 0.0118 0.0023 -0.0005 0.0027 -0.0000 0.0000 0.0000 0.0122 0.0033 0.0000 0.0000 -0.0002 -0.0000 0.0205 0.0028 0.0151 0.0005 ( 60.04%) -0.7749* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0003 0.0056 -0.0144 -0.0001 347. (0.01005) BD*( 1) C 16 - H 18 ( 39.76%) 0.6305* C 16 s( 23.03%)p 3.34( 76.89%)d 0.00( 0.09%) 0.0001 -0.4798 0.0056 -0.0003 -0.0000 -0.3201 0.0134 -0.0024 0.0011 -0.4127 -0.0073 -0.0010 0.0003 0.7041 0.0047 0.0036 0.0015 -0.0065 -0.0015 0.0137 0.0015 0.0209 0.0006 0.0030 0.0013 -0.0140 -0.0022 ( 60.24%) -0.7762* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0000 0.0058 0.0070 -0.0122 348. (0.01013) BD*( 1) C 16 - H 19 ( 39.77%) 0.6307* C 16 s( 23.01%)p 3.34( 76.90%)d 0.00( 0.09%) 0.0001 -0.4797 0.0056 -0.0003 -0.0000 -0.3170 0.0135 -0.0024 0.0010 -0.4067 -0.0071 -0.0009 0.0003 -0.7091 -0.0047 -0.0037 -0.0015 -0.0063 -0.0015 -0.0137 -0.0015 -0.0208 -0.0006 0.0029 0.0013 -0.0144 -0.0023 ( 60.23%) -0.7761* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0000 0.0058 0.0069 0.0123 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 89.4 299.5 89.2 298.4 1.1 -- -- -- 2. BD ( 1) C 1 - H 21 142.8 172.8 143.3 174.6 1.2 -- -- -- 3. BD ( 1) C 1 - H 22 35.8 168.5 35.3 171.4 1.7 -- -- -- 5. BD ( 1) C 2 - C 3 89.9 358.7 -- -- -- 90.0 180.2 1.5 6. BD ( 2) C 2 - C 3 89.9 358.7 0.4 133.3 90.1 179.7 304.8 90.0 7. BD ( 1) C 2 - C 7 89.9 239.8 -- -- -- 89.9 61.3 1.6 11. BD ( 2) C 4 - C 5 90.1 238.5 179.9 12.3 89.9 179.8 63.7 89.9 13. BD ( 1) C 5 - C 6 90.1 180.9 90.1 179.4 1.5 -- -- -- 15. BD ( 1) C 6 - C 7 89.9 119.8 -- -- -- 89.7 298.2 1.7 16. BD ( 2) C 6 - C 7 89.9 119.8 179.5 37.9 90.1 1.4 178.6 90.8 17. BD ( 1) C 6 - C 11 90.6 240.2 -- -- -- 89.2 61.2 1.1 18. BD ( 1) C 7 - N 8 92.6 179.7 90.8 179.7 1.8 88.5 359.7 1.1 22. BD ( 1) C 11 - H 13 35.9 191.0 35.5 188.1 1.7 -- -- -- 23. BD ( 1) C 11 - H 14 143.0 187.1 143.5 185.2 1.2 -- -- -- 25. BD ( 1) C 16 - H 18 143.3 51.9 143.9 53.8 1.2 -- -- -- 26. BD ( 1) C 16 - H 19 36.2 51.8 35.6 53.7 1.2 -- -- -- 37. LP ( 1) N 8 -- -- 165.3 179.1 -- -- -- -- 328. BD*( 2) C 2 - C 3 89.9 358.7 0.4 133.3 90.1 179.7 304.8 90.0 333. BD*( 2) C 4 - C 5 90.1 238.5 179.9 12.3 89.9 179.8 63.7 89.9 338. BD*( 2) C 6 - C 7 89.9 119.8 179.5 37.9 90.1 1.4 178.6 90.8 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 / 82. RY*( 1) C 3 1.32 1.94 0.045 1. BD ( 1) C 1 - C 2 /170. RY*( 1) C 7 1.71 1.97 0.052 1. BD ( 1) C 1 - C 2 /326. BD*( 1) C 1 - H 23 0.55 1.03 0.021 1. BD ( 1) C 1 - C 2 /327. BD*( 1) C 2 - C 3 2.24 1.22 0.047 1. BD ( 1) C 1 - C 2 /329. BD*( 1) C 2 - C 7 1.89 1.20 0.043 1. BD ( 1) C 1 - C 2 /330. BD*( 1) C 3 - C 4 2.56 1.22 0.050 1. BD ( 1) C 1 - C 2 /337. BD*( 1) C 6 - C 7 3.00 1.20 0.054 2. BD ( 1) C 1 - H 21 / 62. RY*( 3) C 2 0.61 1.38 0.026 2. BD ( 1) C 1 - H 21 /327. BD*( 1) C 2 - C 3 1.95 1.10 0.041 2. BD ( 1) C 1 - H 21 /328. BD*( 2) C 2 - C 3 3.10 0.55 0.040 3. BD ( 1) C 1 - H 22 / 62. RY*( 3) C 2 0.87 1.38 0.031 3. BD ( 1) C 1 - H 22 /327. BD*( 1) C 2 - C 3 1.80 1.10 0.040 3. BD ( 1) C 1 - H 22 /328. BD*( 2) C 2 - C 3 3.13 0.55 0.041 4. BD ( 1) C 1 - H 23 / 61. RY*( 2) C 2 0.75 1.75 0.032 4. BD ( 1) C 1 - H 23 /329. BD*( 1) C 2 - C 7 4.25 1.08 0.061 5. BD ( 1) C 2 - C 3 / 38. RY*( 1) C 1 0.72 1.43 0.029 5. BD ( 1) C 2 - C 3 /104. RY*( 1) C 4 1.23 2.12 0.046 5. BD ( 1) C 2 - C 3 /105. RY*( 2) C 4 1.45 1.85 0.046 5. BD ( 1) C 2 - C 3 /171. RY*( 2) C 7 1.28 2.12 0.047 5. BD ( 1) C 2 - C 3 /323. BD*( 1) C 1 - C 2 2.07 1.10 0.043 5. BD ( 1) C 2 - C 3 /329. BD*( 1) C 2 - C 7 3.71 1.26 0.061 5. BD ( 1) C 2 - C 3 /330. BD*( 1) C 3 - C 4 3.99 1.28 0.064 5. BD ( 1) C 2 - C 3 /331. BD*( 1) C 3 - H 20 1.03 1.12 0.030 5. BD ( 1) C 2 - C 3 /334. BD*( 1) C 4 - C 16 3.39 1.11 0.055 5. BD ( 1) C 2 - C 3 /340. BD*( 1) C 7 - N 8 4.02 1.10 0.060 6. BD ( 2) C 2 - C 3 /324. BD*( 1) C 1 - H 21 3.02 0.63 0.042 6. BD ( 2) C 2 - C 3 /325. BD*( 1) C 1 - H 22 3.24 0.62 0.043 6. BD ( 2) C 2 - C 3 /333. BD*( 2) C 4 - C 5 18.96 0.29 0.067 6. BD ( 2) C 2 - C 3 /338. BD*( 2) C 6 - C 7 19.65 0.28 0.069 7. BD ( 1) C 2 - C 7 / 38. RY*( 1) C 1 1.10 1.43 0.036 7. BD ( 1) C 2 - C 7 / 82. RY*( 1) C 3 1.20 2.00 0.044 7. BD ( 1) C 2 - C 7 / 83. RY*( 2) C 3 1.02 1.77 0.038 7. BD ( 1) C 2 - C 7 /148. RY*( 1) C 6 1.23 2.17 0.046 7. BD ( 1) C 2 - C 7 /149. RY*( 2) C 6 0.92 1.92 0.038 7. BD ( 1) C 2 - C 7 /193. RY*( 2) N 8 0.54 1.55 0.026 7. BD ( 1) C 2 - C 7 /323. BD*( 1) C 1 - C 2 1.70 1.10 0.039 7. BD ( 1) C 2 - C 7 /326. BD*( 1) C 1 - H 23 0.70 1.08 0.025 7. BD ( 1) C 2 - C 7 /327. BD*( 1) C 2 - C 3 3.41 1.28 0.059 7. BD ( 1) C 2 - C 7 /331. BD*( 1) C 3 - H 20 2.32 1.12 0.046 7. BD ( 1) C 2 - C 7 /337. BD*( 1) C 6 - C 7 4.70 1.26 0.069 7. BD ( 1) C 2 - C 7 /339. BD*( 1) C 6 - C 11 3.22 1.10 0.053 7. BD ( 1) C 2 - C 7 /340. BD*( 1) C 7 - N 8 1.45 1.10 0.036 7. BD ( 1) C 2 - C 7 /341. BD*( 1) N 8 - H 9 1.68 1.10 0.039 8. BD ( 1) C 3 - C 4 / 60. RY*( 1) C 2 0.89 2.18 0.039 8. BD ( 1) C 3 - C 4 / 61. RY*( 2) C 2 1.94 1.92 0.055 8. BD ( 1) C 3 - C 4 /126. RY*( 1) C 5 0.86 2.01 0.037 8. BD ( 1) C 3 - C 4 /127. RY*( 2) C 5 1.07 1.74 0.039 8. BD ( 1) C 3 - C 4 /266. RY*( 1) C 16 1.18 1.39 0.036 8. BD ( 1) C 3 - C 4 /323. BD*( 1) C 1 - C 2 3.48 1.09 0.055 8. BD ( 1) C 3 - C 4 /327. BD*( 1) C 2 - C 3 3.85 1.28 0.063 8. BD ( 1) C 3 - C 4 /331. BD*( 1) C 3 - H 20 1.12 1.12 0.032 8. BD ( 1) C 3 - C 4 /332. BD*( 1) C 4 - C 5 3.50 1.28 0.060 8. BD ( 1) C 3 - C 4 /334. BD*( 1) C 4 - C 16 1.70 1.10 0.039 8. BD ( 1) C 3 - C 4 /336. BD*( 1) C 5 - H 15 2.91 1.12 0.051 8. BD ( 1) C 3 - C 4 /346. BD*( 1) C 16 - H 17 0.73 1.08 0.025 9. BD ( 1) C 3 - H 20 / 60. RY*( 1) C 2 1.82 2.00 0.054 9. BD ( 1) C 3 - H 20 /104. RY*( 1) C 4 1.81 1.94 0.053 9. BD ( 1) C 3 - H 20 /327. BD*( 1) C 2 - C 3 0.88 1.10 0.028 9. BD ( 1) C 3 - H 20 /329. BD*( 1) C 2 - C 7 4.33 1.07 0.061 9. BD ( 1) C 3 - H 20 /330. BD*( 1) C 3 - C 4 0.88 1.09 0.028 9. BD ( 1) C 3 - H 20 /332. BD*( 1) C 4 - C 5 4.21 1.10 0.061 10. BD ( 1) C 4 - C 5 / 82. RY*( 1) C 3 0.91 2.00 0.038 10. BD ( 1) C 4 - C 5 / 83. RY*( 2) C 3 0.87 1.77 0.035 10. BD ( 1) C 4 - C 5 /148. RY*( 1) C 6 0.92 2.17 0.040 10. BD ( 1) C 4 - C 5 /149. RY*( 2) C 6 1.85 1.92 0.054 10. BD ( 1) C 4 - C 5 /266. RY*( 1) C 16 0.81 1.39 0.030 10. BD ( 1) C 4 - C 5 /330. BD*( 1) C 3 - C 4 3.57 1.27 0.060 10. BD ( 1) C 4 - C 5 /331. BD*( 1) C 3 - H 20 2.86 1.12 0.051 10. BD ( 1) C 4 - C 5 /334. BD*( 1) C 4 - C 16 1.81 1.11 0.040 10. BD ( 1) C 4 - C 5 /335. BD*( 1) C 5 - C 6 3.86 1.27 0.063 10. BD ( 1) C 4 - C 5 /336. BD*( 1) C 5 - H 15 1.15 1.12 0.032 10. BD ( 1) C 4 - C 5 /339. BD*( 1) C 6 - C 11 3.42 1.10 0.055 11. BD ( 2) C 4 - C 5 / 84. RY*( 3) C 3 1.07 1.33 0.037 11. BD ( 2) C 4 - C 5 /267. RY*( 2) C 16 0.55 1.24 0.026 11. BD ( 2) C 4 - C 5 /328. BD*( 2) C 2 - C 3 20.19 0.28 0.068 11. BD ( 2) C 4 - C 5 /338. BD*( 2) C 6 - C 7 19.63 0.28 0.068 11. BD ( 2) C 4 - C 5 /347. BD*( 1) C 16 - H 18 2.90 0.63 0.042 11. BD ( 2) C 4 - C 5 /348. BD*( 1) C 16 - H 19 2.92 0.63 0.042 12. BD ( 1) C 4 - C 16 / 82. RY*( 1) C 3 1.31 1.93 0.045 12. BD ( 1) C 4 - C 16 /126. RY*( 1) C 5 1.15 1.95 0.042 12. BD ( 1) C 4 - C 16 /327. BD*( 1) C 2 - C 3 2.57 1.21 0.050 12. BD ( 1) C 4 - C 16 /330. BD*( 1) C 3 - C 4 2.02 1.21 0.044 12. BD ( 1) C 4 - C 16 /332. BD*( 1) C 4 - C 5 2.06 1.21 0.045 12. BD ( 1) C 4 - C 16 /335. BD*( 1) C 5 - C 6 2.54 1.21 0.050 13. BD ( 1) C 5 - C 6 /104. RY*( 1) C 4 1.19 2.12 0.045 13. BD ( 1) C 5 - C 6 /105. RY*( 2) C 4 1.76 1.85 0.051 13. BD ( 1) C 5 - C 6 /171. RY*( 2) C 7 1.35 2.12 0.048 13. BD ( 1) C 5 - C 6 /224. RY*( 1) C 11 0.72 1.43 0.029 13. BD ( 1) C 5 - C 6 /332. BD*( 1) C 4 - C 5 3.94 1.28 0.064 13. BD ( 1) C 5 - C 6 /334. BD*( 1) C 4 - C 16 3.50 1.11 0.056 13. BD ( 1) C 5 - C 6 /336. BD*( 1) C 5 - H 15 1.00 1.12 0.030 13. BD ( 1) C 5 - C 6 /337. BD*( 1) C 6 - C 7 3.76 1.26 0.061 13. BD ( 1) C 5 - C 6 /339. BD*( 1) C 6 - C 11 2.05 1.10 0.043 13. BD ( 1) C 5 - C 6 /340. BD*( 1) C 7 - N 8 4.10 1.10 0.060 14. BD ( 1) C 5 - H 15 /104. RY*( 1) C 4 1.76 1.94 0.052 14. BD ( 1) C 5 - H 15 /148. RY*( 1) C 6 1.82 2.00 0.054 14. BD ( 1) C 5 - H 15 /330. BD*( 1) C 3 - C 4 4.24 1.09 0.061 14. BD ( 1) C 5 - H 15 /332. BD*( 1) C 4 - C 5 0.91 1.10 0.028 14. BD ( 1) C 5 - H 15 /335. BD*( 1) C 5 - C 6 0.85 1.10 0.027 14. BD ( 1) C 5 - H 15 /337. BD*( 1) C 6 - C 7 4.28 1.08 0.061 15. BD ( 1) C 6 - C 7 / 60. RY*( 1) C 2 1.25 2.18 0.047 15. BD ( 1) C 6 - C 7 / 61. RY*( 2) C 2 0.89 1.92 0.037 15. BD ( 1) C 6 - C 7 /126. RY*( 1) C 5 1.25 2.01 0.045 15. BD ( 1) C 6 - C 7 /127. RY*( 2) C 5 0.82 1.74 0.034 15. BD ( 1) C 6 - C 7 /193. RY*( 2) N 8 0.54 1.55 0.026 15. BD ( 1) C 6 - C 7 /224. RY*( 1) C 11 1.09 1.43 0.035 15. BD ( 1) C 6 - C 7 /323. BD*( 1) C 1 - C 2 3.17 1.10 0.053 15. BD ( 1) C 6 - C 7 /329. BD*( 1) C 2 - C 7 4.70 1.25 0.069 15. BD ( 1) C 6 - C 7 /335. BD*( 1) C 5 - C 6 3.44 1.28 0.059 15. BD ( 1) C 6 - C 7 /336. BD*( 1) C 5 - H 15 2.29 1.12 0.045 15. BD ( 1) C 6 - C 7 /339. BD*( 1) C 6 - C 11 1.75 1.10 0.039 15. BD ( 1) C 6 - C 7 /340. BD*( 1) C 7 - N 8 1.50 1.10 0.036 15. BD ( 1) C 6 - C 7 /342. BD*( 1) N 8 - H 10 1.66 1.11 0.039 15. BD ( 1) C 6 - C 7 /343. BD*( 1) C 11 - H 12 0.69 1.09 0.025 16. BD ( 2) C 6 - C 7 /130. RY*( 5) C 5 0.71 2.19 0.039 16. BD ( 2) C 6 - C 7 /192. RY*( 1) N 8 1.46 0.79 0.034 16. BD ( 2) C 6 - C 7 /226. RY*( 3) C 11 0.61 1.40 0.029 16. BD ( 2) C 6 - C 7 /328. BD*( 2) C 2 - C 3 19.27 0.29 0.067 16. BD ( 2) C 6 - C 7 /333. BD*( 2) C 4 - C 5 21.11 0.29 0.070 16. BD ( 2) C 6 - C 7 /342. BD*( 1) N 8 - H 10 0.67 0.66 0.021 16. BD ( 2) C 6 - C 7 /344. BD*( 1) C 11 - H 13 2.47 0.62 0.039 16. BD ( 2) C 6 - C 7 /345. BD*( 1) C 11 - H 14 2.29 0.63 0.037 17. BD ( 1) C 6 - C 11 /126. RY*( 1) C 5 1.35 1.96 0.046 17. BD ( 1) C 6 - C 11 /170. RY*( 1) C 7 1.67 1.97 0.051 17. BD ( 1) C 6 - C 11 /329. BD*( 1) C 2 - C 7 3.05 1.20 0.054 17. BD ( 1) C 6 - C 11 /332. BD*( 1) C 4 - C 5 2.56 1.22 0.050 17. BD ( 1) C 6 - C 11 /335. BD*( 1) C 5 - C 6 2.22 1.22 0.046 17. BD ( 1) C 6 - C 11 /337. BD*( 1) C 6 - C 7 1.95 1.20 0.043 17. BD ( 1) C 6 - C 11 /343. BD*( 1) C 11 - H 12 0.54 1.03 0.021 18. BD ( 1) C 7 - N 8 / 60. RY*( 1) C 2 0.85 2.29 0.039 18. BD ( 1) C 7 - N 8 /148. RY*( 1) C 6 0.85 2.28 0.039 18. BD ( 1) C 7 - N 8 /327. BD*( 1) C 2 - C 3 1.86 1.39 0.045 18. BD ( 1) C 7 - N 8 /329. BD*( 1) C 2 - C 7 1.69 1.36 0.043 18. BD ( 1) C 7 - N 8 /335. BD*( 1) C 5 - C 6 1.89 1.38 0.046 18. BD ( 1) C 7 - N 8 /337. BD*( 1) C 6 - C 7 1.73 1.36 0.044 19. BD ( 1) N 8 - H 9 /170. RY*( 1) C 7 0.83 1.99 0.036 19. BD ( 1) N 8 - H 9 /171. RY*( 2) C 7 1.06 2.08 0.042 19. BD ( 1) N 8 - H 9 /329. BD*( 1) C 2 - C 7 3.62 1.22 0.059 20. BD ( 1) N 8 - H 10 /170. RY*( 1) C 7 0.76 1.99 0.035 20. BD ( 1) N 8 - H 10 /171. RY*( 2) C 7 1.13 2.08 0.043 20. BD ( 1) N 8 - H 10 /337. BD*( 1) C 6 - C 7 3.58 1.22 0.059 20. BD ( 1) N 8 - H 10 /338. BD*( 2) C 6 - C 7 0.54 0.69 0.019 21. BD ( 1) C 11 - H 12 /149. RY*( 2) C 6 0.76 1.74 0.033 21. BD ( 1) C 11 - H 12 /337. BD*( 1) C 6 - C 7 4.23 1.08 0.061 22. BD ( 1) C 11 - H 13 /150. RY*( 3) C 6 0.85 1.36 0.031 22. BD ( 1) C 11 - H 13 /335. BD*( 1) C 5 - C 6 1.81 1.10 0.040 22. BD ( 1) C 11 - H 13 /338. BD*( 2) C 6 - C 7 2.78 0.55 0.039 23. BD ( 1) C 11 - H 14 /150. RY*( 3) C 6 0.64 1.36 0.027 23. BD ( 1) C 11 - H 14 /335. BD*( 1) C 5 - C 6 1.94 1.10 0.041 23. BD ( 1) C 11 - H 14 /338. BD*( 2) C 6 - C 7 2.72 0.55 0.038 24. BD ( 1) C 16 - H 17 /105. RY*( 2) C 4 0.69 1.66 0.030 24. BD ( 1) C 16 - H 17 /330. BD*( 1) C 3 - C 4 4.38 1.09 0.062 25. BD ( 1) C 16 - H 18 /106. RY*( 3) C 4 0.72 1.37 0.028 25. BD ( 1) C 16 - H 18 /332. BD*( 1) C 4 - C 5 1.99 1.09 0.042 25. BD ( 1) C 16 - H 18 /333. BD*( 2) C 4 - C 5 3.12 0.54 0.040 26. BD ( 1) C 16 - H 19 /106. RY*( 3) C 4 0.75 1.37 0.029 26. BD ( 1) C 16 - H 19 /332. BD*( 1) C 4 - C 5 1.96 1.09 0.041 26. BD ( 1) C 16 - H 19 /333. BD*( 2) C 4 - C 5 3.17 0.54 0.041 27. CR ( 1) C 1 / 60. RY*( 1) C 2 1.19 11.53 0.105 27. CR ( 1) C 1 /327. BD*( 1) C 2 - C 3 0.61 10.63 0.072 27. CR ( 1) C 1 /329. BD*( 1) C 2 - C 7 0.51 10.60 0.066 28. CR ( 1) C 2 / 39. RY*( 2) C 1 0.61 11.13 0.073 28. CR ( 1) C 2 / 83. RY*( 2) C 3 1.43 11.11 0.113 28. CR ( 1) C 2 /171. RY*( 2) C 7 1.53 11.47 0.118 28. CR ( 1) C 2 /327. BD*( 1) C 2 - C 3 0.52 10.63 0.067 28. CR ( 1) C 2 /330. BD*( 1) C 3 - C 4 0.81 10.62 0.083 28. CR ( 1) C 2 /337. BD*( 1) C 6 - C 7 0.80 10.60 0.083 28. CR ( 1) C 2 /340. BD*( 1) C 7 - N 8 0.77 10.45 0.080 29. CR ( 1) C 3 / 60. RY*( 1) C 2 0.66 11.51 0.078 29. CR ( 1) C 3 / 61. RY*( 2) C 2 1.57 11.25 0.119 29. CR ( 1) C 3 /104. RY*( 1) C 4 0.52 11.45 0.069 29. CR ( 1) C 3 /105. RY*( 2) C 4 1.75 11.17 0.125 29. CR ( 1) C 3 /323. BD*( 1) C 1 - C 2 0.93 10.42 0.088 29. CR ( 1) C 3 /329. BD*( 1) C 2 - C 7 0.81 10.58 0.083 29. CR ( 1) C 3 /332. BD*( 1) C 4 - C 5 0.77 10.61 0.081 29. CR ( 1) C 3 /334. BD*( 1) C 4 - C 16 0.87 10.43 0.085 30. CR ( 1) C 4 / 83. RY*( 2) C 3 1.12 11.11 0.100 30. CR ( 1) C 4 /127. RY*( 2) C 5 1.10 11.08 0.099 30. CR ( 1) C 4 /268. RY*( 3) C 16 0.91 10.72 0.088 30. CR ( 1) C 4 /327. BD*( 1) C 2 - C 3 0.75 10.62 0.080 30. CR ( 1) C 4 /335. BD*( 1) C 5 - C 6 0.77 10.61 0.081 31. CR ( 1) C 5 /104. RY*( 1) C 4 0.56 11.45 0.071 31. CR ( 1) C 5 /105. RY*( 2) C 4 1.88 11.17 0.129 31. CR ( 1) C 5 /148. RY*( 1) C 6 0.65 11.50 0.077 31. CR ( 1) C 5 /149. RY*( 2) C 6 1.55 11.25 0.118 31. CR ( 1) C 5 /330. BD*( 1) C 3 - C 4 0.78 10.60 0.082 31. CR ( 1) C 5 /334. BD*( 1) C 4 - C 16 0.91 10.43 0.087 31. CR ( 1) C 5 /337. BD*( 1) C 6 - C 7 0.81 10.58 0.083 31. CR ( 1) C 5 /339. BD*( 1) C 6 - C 11 0.92 10.43 0.088 32. CR ( 1) C 6 /127. RY*( 2) C 5 1.53 11.08 0.116 32. CR ( 1) C 6 /171. RY*( 2) C 7 1.48 11.47 0.117 32. CR ( 1) C 6 /225. RY*( 2) C 11 0.59 11.12 0.072 32. CR ( 1) C 6 /329. BD*( 1) C 2 - C 7 0.81 10.60 0.083 32. CR ( 1) C 6 /332. BD*( 1) C 4 - C 5 0.81 10.62 0.083 32. CR ( 1) C 6 /340. BD*( 1) C 7 - N 8 0.78 10.44 0.081 33. CR ( 1) C 7 / 61. RY*( 2) C 2 1.46 11.30 0.115 33. CR ( 1) C 7 /149. RY*( 2) C 6 1.48 11.30 0.115 33. CR ( 1) C 7 /323. BD*( 1) C 1 - C 2 0.81 10.48 0.083 33. CR ( 1) C 7 /327. BD*( 1) C 2 - C 3 0.70 10.66 0.077 33. CR ( 1) C 7 /329. BD*( 1) C 2 - C 7 0.71 10.63 0.078 33. CR ( 1) C 7 /335. BD*( 1) C 5 - C 6 0.70 10.65 0.078 33. CR ( 1) C 7 /337. BD*( 1) C 6 - C 7 0.74 10.64 0.080 33. CR ( 1) C 7 /339. BD*( 1) C 6 - C 11 0.83 10.48 0.083 34. CR ( 1) N 8 /170. RY*( 1) C 7 2.77 15.50 0.185 35. CR ( 1) C 11 /148. RY*( 1) C 6 1.18 11.52 0.104 35. CR ( 1) C 11 /335. BD*( 1) C 5 - C 6 0.61 10.62 0.072 35. CR ( 1) C 11 /337. BD*( 1) C 6 - C 7 0.51 10.60 0.066 36. CR ( 1) C 16 /104. RY*( 1) C 4 1.17 11.46 0.103 36. CR ( 1) C 16 /330. BD*( 1) C 3 - C 4 0.60 10.61 0.072 36. CR ( 1) C 16 /332. BD*( 1) C 4 - C 5 0.63 10.62 0.073 37. LP ( 1) N 8 /173. RY*( 4) C 7 1.13 2.51 0.049 37. LP ( 1) N 8 /215. RY*( 2) H 9 0.62 2.36 0.035 37. LP ( 1) N 8 /220. RY*( 2) H 10 0.62 2.36 0.035 37. LP ( 1) N 8 /338. BD*( 2) C 6 - C 7 23.02 0.35 0.086 328. BD*( 2) C 2 - C 3 / 62. RY*( 3) C 2 0.52 0.83 0.043 328. BD*( 2) C 2 - C 3 / 84. RY*( 3) C 3 0.53 1.05 0.050 328. BD*( 2) C 2 - C 3 / 86. RY*( 5) C 3 0.65 1.95 0.075 328. BD*( 2) C 2 - C 3 /324. BD*( 1) C 1 - H 21 1.20 0.34 0.042 328. BD*( 2) C 2 - C 3 /325. BD*( 1) C 1 - H 22 1.32 0.34 0.043 333. BD*( 2) C 4 - C 5 /106. RY*( 3) C 4 0.53 0.83 0.043 333. BD*( 2) C 4 - C 5 /129. RY*( 4) C 5 2.17 0.86 0.090 333. BD*( 2) C 4 - C 5 /347. BD*( 1) C 16 - H 18 1.25 0.35 0.043 333. BD*( 2) C 4 - C 5 /348. BD*( 1) C 16 - H 19 1.26 0.35 0.043 338. BD*( 2) C 6 - C 7 /150. RY*( 3) C 6 0.51 0.82 0.040 338. BD*( 2) C 6 - C 7 /192. RY*( 1) N 8 0.95 0.50 0.043 338. BD*( 2) C 6 - C 7 /344. BD*( 1) C 11 - H 13 1.81 0.34 0.048 338. BD*( 2) C 6 - C 7 /345. BD*( 1) C 11 - H 14 1.68 0.35 0.047 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H13N) 1. BD ( 1) C 1 - C 2 1.98213 -0.61932 337(v),330(v),327(g),329(g) 170(v),82(v),326(g) 2. BD ( 1) C 1 - H 21 1.98080 -0.49777 328(v),327(v),62(v) 3. BD ( 1) C 1 - H 22 1.97988 -0.50035 328(v),327(v),62(v) 4. BD ( 1) C 1 - H 23 1.98902 -0.49990 329(v),61(v) 5. BD ( 1) C 2 - C 3 1.97050 -0.67923 340(v),330(g),329(g),334(v) 323(g),105(v),171(v),104(v) 331(g),38(v) 6. BD ( 2) C 2 - C 3 1.69966 -0.23561 338(v),333(v),325(v),324(v) 7. BD ( 1) C 2 - C 7 1.96618 -0.67592 337(g),327(g),339(v),331(v) 323(g),341(v),340(g),148(v) 82(v),38(v),83(v),149(v) 326(v),193(v) 8. BD ( 1) C 3 - C 4 1.97129 -0.67259 327(g),332(g),323(v),336(v) 61(v),334(g),266(v),331(g) 127(v),60(v),126(v),346(v) 9. BD ( 1) C 3 - H 20 1.97883 -0.49738 329(v),332(v),60(v),104(v) 327(g),330(g) 10. BD ( 1) C 4 - C 5 1.97166 -0.67527 335(g),330(g),339(v),331(v) 149(v),334(g),336(g),148(v) 82(v),83(v),266(v) 11. BD ( 2) C 4 - C 5 1.67571 -0.23127 328(v),338(v),348(v),347(v) 84(v),267(v) 12. BD ( 1) C 4 - C 16 1.98280 -0.61114 327(v),335(v),332(g),330(g) 82(v),126(v) 13. BD ( 1) C 5 - C 6 1.97031 -0.67668 340(v),332(g),337(g),334(v) 339(g),105(v),171(v),104(v) 336(g),224(v) 14. BD ( 1) C 5 - H 15 1.97907 -0.49739 337(v),330(v),148(v),104(v) 332(g),335(g) 15. BD ( 1) C 6 - C 7 1.96629 -0.67760 329(g),335(g),323(v),336(v) 339(g),342(v),340(g),126(v) 60(v),224(v),61(v),127(v) 343(v),193(v) 16. BD ( 2) C 6 - C 7 1.63046 -0.23597 333(v),328(v),344(v),345(v) 192(v),130(v),342(v),226(v) 17. BD ( 1) C 6 - C 11 1.98208 -0.61870 329(v),332(v),335(g),337(g) 170(v),126(v),343(g) 18. BD ( 1) C 7 - N 8 1.99049 -0.78223 335(v),327(v),337(g),329(g) 60(v),148(v) 19. BD ( 1) N 8 - H 9 1.98703 -0.63848 329(v),171(v),170(v),338(v) 20. BD ( 1) N 8 - H 10 1.98699 -0.63852 337(v),171(v),170(v),338(v) 21. BD ( 1) C 11 - H 12 1.98905 -0.49956 337(v),149(v) 22. BD ( 1) C 11 - H 13 1.97998 -0.49999 338(v),335(v),150(v) 23. BD ( 1) C 11 - H 14 1.98087 -0.49743 338(v),335(v),150(v) 24. BD ( 1) C 16 - H 17 1.98968 -0.49074 330(v),105(v) 25. BD ( 1) C 16 - H 18 1.98146 -0.48836 333(v),332(v),106(v) 26. BD ( 1) C 16 - H 19 1.98140 -0.48840 333(v),332(v),106(v) 27. CR ( 1) C 1 1.99930 -10.02323 60(v),327(v),329(v) 28. CR ( 1) C 2 1.99896 -10.02179 171(v),83(v),330(v),337(v) 340(v),39(v),327(g) 29. CR ( 1) C 3 1.99895 -10.00363 105(v),61(v),323(v),334(v) 329(v),332(v),60(v),104(v) 30. CR ( 1) C 4 1.99903 -10.01546 83(v),127(v),268(v),335(v) 327(v) 31. CR ( 1) C 5 1.99896 -10.00369 105(v),149(v),339(v),334(v) 337(v),330(v),148(v),104(v) 32. CR ( 1) C 6 1.99895 -10.02071 127(v),171(v),329(v),332(v) 340(v),225(v),335(g) 33. CR ( 1) C 7 1.99881 -10.05406 149(v),61(v),339(v),323(v) 337(g),329(g),335(v),327(v) 34. CR ( 1) N 8 1.99942 -14.14381 170(v) 35. CR ( 1) C 11 1.99930 -10.02296 148(v),335(v),337(v) 36. CR ( 1) C 16 1.99930 -10.01426 104(v),332(v),330(v) 37. LP ( 1) N 8 1.85988 -0.29996 338(v),173(v),215(v),220(v) 38. RY*( 1) C 1 0.00324 0.74957 39. RY*( 2) C 1 0.00102 1.10549 40. RY*( 3) C 1 0.00073 1.17222 41. RY*( 4) C 1 0.00036 1.61706 42. RY*( 5) C 1 0.00019 1.45996 43. RY*( 6) C 1 0.00017 1.14450 44. RY*( 7) C 1 0.00014 0.75756 45. RY*( 8) C 1 0.00008 1.11666 46. RY*( 9) C 1 0.00004 1.39822 47. RY*( 10) C 1 0.00004 1.69257 48. RY*( 11) C 1 0.00002 0.50544 49. RY*( 12) C 1 0.00000 3.23092 50. RY*( 13) C 1 0.00000 3.08123 51. RY*( 14) C 1 0.00001 2.82402 52. RY*( 15) C 1 0.00000 1.76493 53. RY*( 16) C 1 0.00000 3.04994 54. RY*( 17) C 1 0.00001 2.24260 55. RY*( 18) C 1 0.00000 2.84091 56. RY*( 19) C 1 0.00001 1.56548 57. RY*( 20) C 1 0.00000 3.33906 58. RY*( 21) C 1 0.00000 21.36012 59. RY*( 22) C 1 0.00000 3.12596 60. RY*( 1) C 2 0.00485 1.50320 61. RY*( 2) C 2 0.00335 1.24614 62. RY*( 3) C 2 0.00169 0.87818 63. RY*( 4) C 2 0.00095 1.87931 64. RY*( 5) C 2 0.00056 2.94614 65. RY*( 6) C 2 0.00046 2.89957 66. RY*( 7) C 2 0.00040 1.55952 67. RY*( 8) C 2 0.00022 1.52159 68. RY*( 9) C 2 0.00020 1.58100 69. RY*( 10) C 2 0.00012 2.50050 70. RY*( 11) C 2 0.00009 4.03410 71. RY*( 12) C 2 0.00006 2.29194 72. RY*( 13) C 2 0.00006 3.05066 73. RY*( 14) C 2 0.00004 2.17989 74. RY*( 15) C 2 0.00004 2.61425 75. RY*( 16) C 2 0.00004 2.79695 76. RY*( 17) C 2 0.00000 2.84414 77. RY*( 18) C 2 0.00000 18.66231 78. RY*( 19) C 2 0.00001 2.20286 79. RY*( 20) C 2 0.00001 1.83145 80. RY*( 21) C 2 0.00000 0.49088 81. RY*( 22) C 2 0.00000 3.44993 82. RY*( 1) C 3 0.00587 1.32343 83. RY*( 2) C 3 0.00250 1.09264 84. RY*( 3) C 3 0.00086 1.09838 85. RY*( 4) C 3 0.00084 2.10285 86. RY*( 5) C 3 0.00053 1.99953 87. RY*( 6) C 3 0.00041 1.72179 88. RY*( 7) C 3 0.00026 1.81497 89. RY*( 8) C 3 0.00015 2.29870 90. RY*( 9) C 3 0.00014 2.88216 91. RY*( 10) C 3 0.00012 1.58264 92. RY*( 11) C 3 0.00005 0.86082 93. RY*( 12) C 3 0.00006 1.13234 94. RY*( 13) C 3 0.00005 2.02381 95. RY*( 14) C 3 0.00003 3.00143 96. RY*( 15) C 3 0.00003 2.51361 97. RY*( 16) C 3 0.00000 2.90146 98. RY*( 17) C 3 0.00000 18.79746 99. RY*( 18) C 3 0.00000 3.20070 100. RY*( 19) C 3 0.00000 2.69806 101. RY*( 20) C 3 0.00001 3.46553 102. RY*( 21) C 3 0.00000 1.51708 103. RY*( 22) C 3 0.00000 3.80102 104. RY*( 1) C 4 0.00574 1.44546 105. RY*( 2) C 4 0.00314 1.17085 106. RY*( 3) C 4 0.00164 0.88471 107. RY*( 4) C 4 0.00105 2.54952 108. RY*( 5) C 4 0.00072 2.25827 109. RY*( 6) C 4 0.00047 3.21848 110. RY*( 7) C 4 0.00037 1.64230 111. RY*( 8) C 4 0.00015 2.44793 112. RY*( 9) C 4 0.00015 2.24382 113. RY*( 10) C 4 0.00010 2.82370 114. RY*( 11) C 4 0.00008 2.18094 115. RY*( 12) C 4 0.00005 2.74150 116. RY*( 13) C 4 0.00004 3.72244 117. RY*( 14) C 4 0.00005 2.35130 118. RY*( 15) C 4 0.00002 1.26896 119. RY*( 16) C 4 0.00000 0.77334 120. RY*( 17) C 4 0.00000 1.41193 121. RY*( 18) C 4 0.00000 2.58597 122. RY*( 19) C 4 0.00000 19.22564 123. RY*( 20) C 4 0.00001 2.38777 124. RY*( 21) C 4 0.00001 1.76594 125. RY*( 22) C 4 0.00000 3.45199 126. RY*( 1) C 5 0.00565 1.33700 127. RY*( 2) C 5 0.00238 1.06356 128. RY*( 3) C 5 0.00088 2.27220 129. RY*( 4) C 5 0.00083 0.91810 130. RY*( 5) C 5 0.00054 1.95248 131. RY*( 6) C 5 0.00039 1.38471 132. RY*( 7) C 5 0.00031 2.36665 133. RY*( 8) C 5 0.00016 2.25049 134. RY*( 9) C 5 0.00013 2.22686 135. RY*( 10) C 5 0.00013 1.27497 136. RY*( 11) C 5 0.00006 2.37353 137. RY*( 12) C 5 0.00006 1.29003 138. RY*( 13) C 5 0.00004 2.88676 139. RY*( 14) C 5 0.00003 3.06092 140. RY*( 15) C 5 0.00000 19.42624 141. RY*( 16) C 5 0.00001 2.40023 142. RY*( 17) C 5 0.00001 0.47790 143. RY*( 18) C 5 0.00000 3.00368 144. RY*( 19) C 5 0.00000 2.83552 145. RY*( 20) C 5 0.00001 2.41304 146. RY*( 21) C 5 0.00000 2.98583 147. RY*( 22) C 5 0.00000 3.57504 148. RY*( 1) C 6 0.00493 1.49852 149. RY*( 2) C 6 0.00336 1.24325 150. RY*( 3) C 6 0.00177 0.86390 151. RY*( 4) C 6 0.00094 1.86146 152. RY*( 5) C 6 0.00056 2.94324 153. RY*( 6) C 6 0.00045 2.93792 154. RY*( 7) C 6 0.00040 1.59523 155. RY*( 8) C 6 0.00022 1.59290 156. RY*( 9) C 6 0.00020 1.62853 157. RY*( 10) C 6 0.00012 2.49154 158. RY*( 11) C 6 0.00010 3.48190 159. RY*( 12) C 6 0.00006 2.45954 160. RY*( 13) C 6 0.00006 2.94860 161. RY*( 14) C 6 0.00004 2.07293 162. RY*( 15) C 6 0.00004 3.06242 163. RY*( 16) C 6 0.00003 2.48085 164. RY*( 17) C 6 0.00000 2.83742 165. RY*( 18) C 6 0.00001 2.17944 166. RY*( 19) C 6 0.00000 19.01063 167. RY*( 20) C 6 0.00001 1.83491 168. RY*( 21) C 6 0.00000 0.48740 169. RY*( 22) C 6 0.00000 3.43958 170. RY*( 1) C 7 0.00481 1.35236 171. RY*( 2) C 7 0.00420 1.44457 172. RY*( 3) C 7 0.00138 1.51396 173. RY*( 4) C 7 0.00102 2.21100 174. RY*( 5) C 7 0.00062 2.40544 175. RY*( 6) C 7 0.00046 2.44547 176. RY*( 7) C 7 0.00039 1.35570 177. RY*( 8) C 7 0.00035 2.81760 178. RY*( 9) C 7 0.00032 1.53616 179. RY*( 10) C 7 0.00020 2.51486 180. RY*( 11) C 7 0.00011 3.12790 181. RY*( 12) C 7 0.00009 2.56689 182. RY*( 13) C 7 0.00007 2.84932 183. RY*( 14) C 7 0.00006 2.18158 184. RY*( 15) C 7 0.00005 1.07285 185. RY*( 16) C 7 0.00004 2.65720 186. RY*( 17) C 7 0.00002 2.07505 187. RY*( 18) C 7 0.00000 2.86563 188. RY*( 19) C 7 0.00001 2.03018 189. RY*( 20) C 7 0.00000 1.37369 190. RY*( 21) C 7 0.00000 18.39486 191. RY*( 22) C 7 0.00000 3.41205 192. RY*( 1) N 8 0.00373 0.55038 193. RY*( 2) N 8 0.00152 0.87605 194. RY*( 3) N 8 0.00038 0.92989 195. RY*( 4) N 8 0.00031 2.12125 196. RY*( 5) N 8 0.00017 1.15779 197. RY*( 6) N 8 0.00009 2.23227 198. RY*( 7) N 8 0.00007 1.22115 199. RY*( 8) N 8 0.00005 0.93518 200. RY*( 9) N 8 0.00005 1.47198 201. RY*( 10) N 8 0.00004 1.37690 202. RY*( 11) N 8 0.00001 3.12149 203. RY*( 12) N 8 0.00001 1.59019 204. RY*( 13) N 8 0.00000 35.20678 205. RY*( 14) N 8 0.00001 4.04975 206. RY*( 15) N 8 0.00000 4.56049 207. RY*( 16) N 8 0.00000 4.68562 208. RY*( 17) N 8 0.00001 1.41321 209. RY*( 18) N 8 0.00000 4.92133 210. RY*( 19) N 8 0.00000 3.84022 211. RY*( 20) N 8 0.00000 5.02162 212. RY*( 21) N 8 0.00001 1.16898 213. RY*( 22) N 8 0.00000 4.86998 214. RY*( 1) H 9 0.00078 1.04686 215. RY*( 2) H 9 0.00051 2.05972 216. RY*( 3) H 9 0.00017 2.28297 217. RY*( 4) H 9 0.00018 2.07431 218. RY*( 5) H 9 0.00002 2.61658 219. RY*( 1) H 10 0.00078 1.04473 220. RY*( 2) H 10 0.00051 2.06155 221. RY*( 3) H 10 0.00018 2.28214 222. RY*( 4) H 10 0.00018 2.07524 223. RY*( 5) H 10 0.00002 2.61607 224. RY*( 1) C 11 0.00324 0.74886 225. RY*( 2) C 11 0.00101 1.10224 226. RY*( 3) C 11 0.00074 1.16560 227. RY*( 4) C 11 0.00036 1.64348 228. RY*( 5) C 11 0.00019 1.30117 229. RY*( 6) C 11 0.00017 1.33400 230. RY*( 7) C 11 0.00014 0.73059 231. RY*( 8) C 11 0.00007 1.16260 232. RY*( 9) C 11 0.00004 1.38226 233. RY*( 10) C 11 0.00004 1.57859 234. RY*( 11) C 11 0.00002 0.46178 235. RY*( 12) C 11 0.00000 3.23420 236. RY*( 13) C 11 0.00000 3.04890 237. RY*( 14) C 11 0.00001 2.83436 238. RY*( 15) C 11 0.00000 1.84227 239. RY*( 16) C 11 0.00000 3.03697 240. RY*( 17) C 11 0.00001 2.24483 241. RY*( 18) C 11 0.00000 2.86508 242. RY*( 19) C 11 0.00000 1.57288 243. RY*( 20) C 11 0.00000 3.34306 244. RY*( 21) C 11 0.00000 21.35661 245. RY*( 22) C 11 0.00000 3.16260 246. RY*( 1) H 12 0.00074 0.98360 247. RY*( 2) H 12 0.00010 2.20536 248. RY*( 3) H 12 0.00011 1.94589 249. RY*( 4) H 12 0.00008 2.22311 250. RY*( 5) H 12 0.00003 2.41895 251. RY*( 1) H 13 0.00118 0.66609 252. RY*( 2) H 13 0.00014 2.05253 253. RY*( 3) H 13 0.00012 2.08276 254. RY*( 4) H 13 0.00006 2.46572 255. RY*( 5) H 13 0.00005 2.52489 256. RY*( 1) H 14 0.00123 0.63468 257. RY*( 2) H 14 0.00014 2.08163 258. RY*( 3) H 14 0.00011 2.10572 259. RY*( 4) H 14 0.00006 2.48780 260. RY*( 5) H 14 0.00005 2.51286 261. RY*( 1) H 15 0.00084 1.46413 262. RY*( 2) H 15 0.00019 1.97643 263. RY*( 3) H 15 0.00014 2.01435 264. RY*( 4) H 15 0.00004 2.60179 265. RY*( 5) H 15 0.00004 2.63760 266. RY*( 1) C 16 0.00334 0.71701 267. RY*( 2) C 16 0.00094 1.00705 268. RY*( 3) C 16 0.00049 0.70532 269. RY*( 4) C 16 0.00024 2.98865 270. RY*( 5) C 16 0.00018 1.29671 271. RY*( 6) C 16 0.00009 1.00767 272. RY*( 7) C 16 0.00008 1.34938 273. RY*( 8) C 16 0.00006 1.21125 274. RY*( 9) C 16 0.00003 1.11777 275. RY*( 10) C 16 0.00002 1.22167 276. RY*( 11) C 16 0.00000 0.47465 277. RY*( 12) C 16 0.00000 3.11537 278. RY*( 13) C 16 0.00001 1.56903 279. RY*( 14) C 16 0.00000 3.17138 280. RY*( 15) C 16 0.00000 21.97119 281. RY*( 16) C 16 0.00000 2.75770 282. RY*( 17) C 16 0.00000 1.06833 283. RY*( 18) C 16 0.00000 3.45866 284. RY*( 19) C 16 0.00000 3.02349 285. RY*( 20) C 16 0.00000 3.19084 286. RY*( 21) C 16 0.00001 1.44145 287. RY*( 22) C 16 0.00000 3.24441 288. RY*( 1) H 17 0.00073 0.88724 289. RY*( 2) H 17 0.00011 2.11854 290. RY*( 3) H 17 0.00010 1.94402 291. RY*( 4) H 17 0.00007 2.35692 292. RY*( 5) H 17 0.00003 2.45206 293. RY*( 1) H 18 0.00080 0.71583 294. RY*( 2) H 18 0.00014 2.03964 295. RY*( 3) H 18 0.00010 2.01393 296. RY*( 4) H 18 0.00006 2.30376 297. RY*( 5) H 18 0.00005 2.71846 298. RY*( 1) H 19 0.00081 0.70848 299. RY*( 2) H 19 0.00014 2.04211 300. RY*( 3) H 19 0.00010 2.01393 301. RY*( 4) H 19 0.00006 2.27882 302. RY*( 5) H 19 0.00005 2.74713 303. RY*( 1) H 20 0.00076 1.47204 304. RY*( 2) H 20 0.00019 1.97481 305. RY*( 3) H 20 0.00014 2.02491 306. RY*( 4) H 20 0.00004 2.60087 307. RY*( 5) H 20 0.00005 2.61349 308. RY*( 1) H 21 0.00123 0.63600 309. RY*( 2) H 21 0.00014 2.08180 310. RY*( 3) H 21 0.00011 2.10444 311. RY*( 4) H 21 0.00006 2.49117 312. RY*( 5) H 21 0.00005 2.50875 313. RY*( 1) H 22 0.00118 0.66631 314. RY*( 2) H 22 0.00014 2.05197 315. RY*( 3) H 22 0.00012 2.08209 316. RY*( 4) H 22 0.00006 2.46416 317. RY*( 5) H 22 0.00005 2.52602 318. RY*( 1) H 23 0.00076 0.97849 319. RY*( 2) H 23 0.00010 2.21415 320. RY*( 3) H 23 0.00011 1.94575 321. RY*( 4) H 23 0.00008 2.22062 322. RY*( 5) H 23 0.00003 2.41837 323. BD*( 1) C 1 - C 2 0.01594 0.42117 324. BD*( 1) C 1 - H 21 0.01172 0.39538 325. BD*( 1) C 1 - H 22 0.01225 0.38597 326. BD*( 1) C 1 - H 23 0.00502 0.40717 327. BD*( 1) C 2 - C 3 0.01978 0.60336 328. BD*( 2) C 2 - C 3 0.36153 0.05092 338(v),333(v),325(v),324(v) 86(g),84(g),62(g) 329. BD*( 1) C 2 - C 7 0.03019 0.57667 330. BD*( 1) C 3 - C 4 0.02387 0.59730 331. BD*( 1) C 3 - H 20 0.01526 0.44298 332. BD*( 1) C 4 - C 5 0.02299 0.60385 333. BD*( 2) C 4 - C 5 0.37198 0.05444 328(v),338(v),129(g),348(v) 347(v),106(g) 334. BD*( 1) C 4 - C 16 0.01591 0.42996 335. BD*( 1) C 5 - C 6 0.02008 0.59838 336. BD*( 1) C 5 - H 15 0.01537 0.44549 337. BD*( 1) C 6 - C 7 0.02999 0.58128 338. BD*( 2) C 6 - C 7 0.40845 0.04876 328(v),333(v),344(v),345(v) 192(v),150(g) 339. BD*( 1) C 6 - C 11 0.01593 0.42162 340. BD*( 1) C 7 - N 8 0.01996 0.42419 341. BD*( 1) N 8 - H 9 0.00818 0.42765 342. BD*( 1) N 8 - H 10 0.00821 0.42754 343. BD*( 1) C 11 - H 12 0.00500 0.40752 344. BD*( 1) C 11 - H 13 0.01231 0.38630 345. BD*( 1) C 11 - H 14 0.01179 0.39562 346. BD*( 1) C 16 - H 17 0.00403 0.40762 347. BD*( 1) C 16 - H 18 0.01005 0.40295 348. BD*( 1) C 16 - H 19 0.01013 0.40265 ------------------------------- Total Lewis 72.39449 ( 97.8304%) Valence non-Lewis 1.48590 ( 2.0080%) Rydberg non-Lewis 0.11961 ( 0.1616%) ------------------------------- Total unit 1 74.00000 (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)\C9H13N1\ESSELMAN\24-May-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C9H13N me sitylamine C1\\0,1\C\C,1,1.506818762\C,2,1.39078016,1,120.7553468\C,3, 1.394712587,2,122.3616274,1,-179.4621421,0\C,4,1.391615805,3,117.41722 11,2,0.12523427,0\C,5,1.393894379,4,122.3933022,3,-0.1290679,0\C,2,1.4 0719108,3,118.9588191,4,0.166874,0\N,7,1.404485847,2,119.9270587,3,-17 7.163977,0\H,8,1.009360764,7,115.0162645,2,-157.3128086,0\H,8,1.009332 808,7,115.040351,2,-26.31535347,0\C,6,1.506780622,7,120.3716982,2,-179 .1692531,0\H,11,1.090208254,6,110.8761499,7,178.7841635,0\H,11,1.09701 2592,6,112.0414439,7,-61.57326644,0\H,11,1.095077975,6,111.6789288,7,5 8.58965367,0\H,5,1.085773763,6,118.4067958,7,179.9524687,0\C,4,1.50905 3495,3,121.0158585,2,179.9956207,0\H,16,1.091409814,4,111.1876726,3,-1 79.6880102,0\H,16,1.093989612,4,111.5462279,3,-59.57161803,0\H,16,1.09 4058011,4,111.5507563,3,60.19517177,0\H,3,1.086183772,4,119.2440768,5, -179.743768,0\H,1,1.094996836,2,111.6530772,3,121.2024295,0\H,1,1.0969 48499,2,112.0208678,3,-118.6527001,0\H,1,1.090187962,2,110.8712432,3,0 .9940852,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-405.6789722\RMSD=7. 759e-09\Dipole=-0.3647719,0.3491961,-0.2231838\Quadrupole=2.4256249,-4 .482668,2.0570431,-2.0562552,0.1742447,-1.2551799\PG=C01 [X(C9H13N1)]\ \@ The archive entry for this job was punched. I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 11 minutes 22.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 43.2 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 14:54:17 2025.