Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146449/Gau-2721617.inp" -scrdir="/scratch/webmo-1704971/146449/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2721618. 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 4-Aug-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------------ C9H14N(+1) N,N,N-trimethylbenzenaminium Cs ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 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 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 17 B19 1 A18 2 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 21 B23 1 A22 2 D21 0 Variables: B1 1.51286 B2 1.39222 B3 1.38822 B4 1.39109 B5 1.38701 B6 1.38789 B7 1.07902 B8 1.08237 B9 1.08238 B10 1.08241 B11 1.08189 B12 1.51357 B13 1.0871 B14 1.08492 B15 1.08814 B16 1.51357 B17 1.0871 B18 1.08814 B19 1.08492 B20 1.50657 B21 1.08615 B22 1.08615 B23 1.08709 A1 118.0862 A2 119.48726 A3 120.33607 A4 119.66698 A5 120.74402 A6 122.41693 A7 120.3698 A8 120.20423 A9 120.36124 A10 118.73029 A11 109.72783 A12 108.38953 A13 109.42511 A14 108.50561 A15 109.72783 A16 108.38953 A17 108.50561 A18 109.42511 A19 112.81911 A20 109.49182 A21 109.49182 A22 107.66627 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 -60.19202 D11 -59.21617 D12 60.64691 D13 -179.32559 D14 60.19202 D15 59.21617 D16 179.32559 D17 -60.64691 D18 180. D19 -60.7715 D20 60.7715 D21 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.512864 3 6 0 1.228269 0.000000 2.168318 4 6 0 1.262212 0.000000 3.556128 5 6 0 0.079134 0.000000 4.287871 6 6 0 -1.138682 0.000000 3.624010 7 6 0 -1.187527 0.000000 2.231200 8 1 0 -2.153905 0.000000 1.751207 9 1 0 -2.066122 0.000000 4.182028 10 1 0 0.109514 0.000000 5.369823 11 1 0 2.218793 0.000000 4.062646 12 1 0 2.163969 0.000000 1.625228 13 6 0 0.708226 1.236233 -0.510908 14 1 0 0.188305 2.111527 -0.129696 15 1 0 1.735032 1.234524 -0.160595 16 1 0 0.686162 1.222152 -1.598737 17 6 0 0.708226 -1.236233 -0.510908 18 1 0 0.188305 -2.111527 -0.129696 19 1 0 0.686162 -1.222152 -1.598737 20 1 0 1.735032 -1.234524 -0.160595 21 6 0 -1.388654 0.000000 -0.584282 22 1 0 -1.916606 -0.893538 -0.264001 23 1 0 -1.916606 0.893538 -0.264001 24 1 0 -1.291019 0.000000 -1.666982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512864 0.000000 3 C 2.492037 1.392216 0.000000 4 C 3.773490 2.401689 1.388225 0.000000 5 C 4.288602 2.776136 2.411020 1.391086 0.000000 6 C 3.798690 2.398652 2.778758 2.401854 1.387007 7 C 2.527543 1.387886 2.416614 2.785077 2.415435 8 H 2.775974 2.167051 3.407797 3.863625 3.379516 9 H 4.664571 3.375396 3.861093 3.386674 2.147866 10 H 5.370939 3.858513 3.391348 2.149000 1.082378 11 H 4.629054 3.380005 2.137666 1.082409 2.151480 12 H 2.706313 2.166884 1.081888 2.131089 3.381746 13 C 1.513566 2.474977 2.996160 4.286719 4.995229 14 H 2.123871 2.681792 3.289520 4.381452 4.897486 15 H 2.135457 2.708293 2.684157 3.944824 4.904580 16 H 2.126131 3.412702 3.997279 5.328989 6.042706 17 C 1.513566 2.474977 2.996160 4.286719 4.995229 18 H 2.123871 2.681792 3.289520 4.381452 4.897486 19 H 2.126131 3.412702 3.997279 5.328989 6.042706 20 H 2.135457 2.708293 2.684157 3.944824 4.904580 21 C 1.506568 2.515230 3.798039 4.916308 5.088446 22 H 2.131076 2.762071 4.074902 5.049424 5.049845 23 H 2.131076 2.762071 4.074902 5.049424 5.049845 24 H 2.108449 3.431931 4.588719 5.813765 6.110450 6 7 8 9 10 6 C 0.000000 7 C 1.393666 0.000000 8 H 2.130274 1.079018 0.000000 9 H 1.082372 2.139547 2.432406 0.000000 10 H 2.146126 3.396066 4.268190 2.478759 0.000000 11 H 3.386007 3.867456 4.946033 4.286578 2.481485 12 H 3.860393 3.405837 4.319711 4.942762 4.271156 13 C 4.694346 3.555462 3.851912 5.590074 6.039017 14 H 4.506634 3.453302 3.671824 5.303957 5.891474 15 H 4.909737 3.973171 4.505870 5.901797 5.895073 16 H 5.665756 4.435401 4.558701 6.518126 7.098380 17 C 4.694346 3.555462 3.851912 5.590074 6.039017 18 H 4.506634 3.453302 3.671824 5.303957 5.891474 19 H 5.665756 4.435401 4.558701 6.518126 7.098380 20 H 4.909737 3.973171 4.505870 5.901797 5.895073 21 C 4.215709 2.822657 2.457664 4.814216 6.139696 22 H 4.064505 2.748817 2.217157 4.537394 6.053391 23 H 4.064505 2.748817 2.217157 4.537394 6.053391 24 H 5.293184 3.899555 3.525419 5.900144 7.174825 11 12 13 14 15 11 H 0.000000 12 H 2.438035 0.000000 13 C 4.972674 2.865404 0.000000 14 H 5.114408 3.382536 1.087097 0.000000 15 H 4.426493 2.212962 1.084921 1.778329 0.000000 16 H 5.991150 3.751202 1.088144 1.787996 1.780038 17 C 4.972674 2.865404 2.472466 3.409272 2.698461 18 H 5.114408 3.382536 3.409272 4.223054 3.686377 19 H 5.991150 3.751202 2.688404 3.676868 3.033750 20 H 4.426493 2.212962 2.698461 3.686377 2.469048 21 C 5.882824 4.183667 2.435275 2.674322 3.385407 22 H 6.051431 4.584614 3.389193 3.671390 4.227742 23 H 6.051431 4.584614 2.658598 2.435608 3.668981 24 H 6.719183 4.772378 2.619496 3.001699 3.598644 16 17 18 19 20 16 H 0.000000 17 C 2.688404 0.000000 18 H 3.676868 1.087097 0.000000 19 H 2.444304 1.088144 1.787996 0.000000 20 H 3.033750 1.084921 1.778329 1.780038 0.000000 21 C 2.612975 2.435275 2.674322 2.612975 3.385407 22 H 3.609995 2.658598 2.435608 2.943451 3.668981 23 H 2.943451 3.389193 3.671390 3.609995 4.227742 24 H 2.325416 2.619496 3.001699 2.325416 3.598644 21 22 23 24 21 C 0.000000 22 H 1.086150 0.000000 23 H 1.086150 1.787076 0.000000 24 H 1.087093 1.777110 1.777110 0.000000 Stoichiometry C9H14N(1+) Framework group CS[SG(C7H6N),X(C2H8)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.490456 -1.320990 0.000000 2 6 0 -0.009260 0.106960 -0.000000 3 6 0 -1.385093 0.319914 0.000000 4 6 0 -1.875540 1.618617 0.000000 5 6 0 -1.000569 2.700073 -0.000000 6 6 0 0.368175 2.475731 -0.000000 7 6 0 0.874339 1.177231 -0.000000 8 1 0 1.945023 1.043384 -0.000000 9 1 0 1.059240 3.308773 -0.000000 10 1 0 -1.386624 3.711262 -0.000000 11 1 0 -2.945739 1.780736 0.000000 12 1 0 -2.088885 -0.501766 0.000000 13 6 0 -0.009260 -2.037157 1.236233 14 1 0 0.355560 -1.505606 2.111527 15 1 0 -1.094146 -2.045672 1.234524 16 1 0 0.370888 -3.056640 1.222152 17 6 0 -0.009260 -2.037157 -1.236233 18 1 0 0.355560 -1.505606 -2.111527 19 1 0 0.370888 -3.056640 -1.222152 20 1 0 -1.094146 -2.045672 -1.234524 21 6 0 1.994163 -1.413789 -0.000000 22 1 0 2.386689 -0.937097 -0.893538 23 1 0 2.386689 -0.937097 0.893538 24 1 0 2.259636 -2.467969 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6189133 0.9725764 0.8341140 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 0.6293480000D+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 **** 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 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 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 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 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 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 **** 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 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 **** 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 **** 24 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 251 symmetry adapted cartesian basis functions of A' symmetry. There are 123 symmetry adapted cartesian basis functions of A" symmetry. There are 233 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 354 basis functions, 532 primitive gaussians, 374 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 540.3658740259 Hartrees. NAtoms= 24 NActive= 24 NUniq= 19 SFac= 1.60D+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= 354 RedAO= T EigKep= 1.78D-06 NBF= 233 121 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 233 121 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. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (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') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -406.008060400 A.U. after 13 cycles NFock= 13 Conv=0.49D-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') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.61366 -10.38490 -10.38391 -10.38347 -10.38346 Alpha occ. eigenvalues -- -10.33469 -10.33462 -10.32221 -10.32137 -10.31713 Alpha occ. eigenvalues -- -1.18398 -1.01564 -0.92388 -0.91530 -0.91314 Alpha occ. eigenvalues -- -0.89710 -0.83168 -0.76574 -0.75405 -0.71275 Alpha occ. eigenvalues -- -0.68072 -0.67630 -0.64600 -0.61668 -0.60681 Alpha occ. eigenvalues -- -0.60639 -0.59213 -0.58118 -0.57138 -0.56882 Alpha occ. eigenvalues -- -0.56813 -0.56073 -0.52398 -0.51003 -0.50053 Alpha occ. eigenvalues -- -0.41257 -0.40925 Alpha virt. eigenvalues -- -0.17132 -0.16509 -0.13960 -0.11850 -0.10876 Alpha virt. eigenvalues -- -0.10412 -0.10063 -0.09648 -0.08690 -0.08592 Alpha virt. eigenvalues -- -0.07518 -0.06365 -0.06104 -0.05571 -0.04917 Alpha virt. eigenvalues -- -0.03522 -0.02910 -0.02828 -0.02538 -0.01889 Alpha virt. eigenvalues -- -0.01654 -0.00974 -0.00714 0.00011 0.00380 Alpha virt. eigenvalues -- 0.00489 0.00798 0.01623 0.02101 0.02914 Alpha virt. eigenvalues -- 0.03393 0.03478 0.03646 0.04855 0.05133 Alpha virt. eigenvalues -- 0.05751 0.06105 0.07205 0.07974 0.08186 Alpha virt. eigenvalues -- 0.08734 0.08756 0.09025 0.09971 0.10821 Alpha virt. eigenvalues -- 0.11187 0.11669 0.11676 0.11992 0.12642 Alpha virt. eigenvalues -- 0.13147 0.13299 0.14156 0.15225 0.16157 Alpha virt. eigenvalues -- 0.16488 0.17925 0.17978 0.18805 0.19472 Alpha virt. eigenvalues -- 0.19923 0.20226 0.21096 0.22444 0.22501 Alpha virt. eigenvalues -- 0.26129 0.28833 0.29868 0.30447 0.33161 Alpha virt. eigenvalues -- 0.33842 0.35190 0.35389 0.37058 0.37079 Alpha virt. eigenvalues -- 0.37983 0.38388 0.39001 0.39728 0.40112 Alpha virt. eigenvalues -- 0.40486 0.41490 0.41869 0.42958 0.44626 Alpha virt. eigenvalues -- 0.45226 0.46654 0.46850 0.47344 0.47498 Alpha virt. eigenvalues -- 0.48679 0.49021 0.49443 0.49741 0.51567 Alpha virt. eigenvalues -- 0.51778 0.52763 0.53316 0.54332 0.55284 Alpha virt. eigenvalues -- 0.55674 0.56317 0.57528 0.58491 0.59375 Alpha virt. eigenvalues -- 0.60087 0.61329 0.61900 0.63727 0.64090 Alpha virt. eigenvalues -- 0.66403 0.66824 0.67329 0.67474 0.68763 Alpha virt. eigenvalues -- 0.68995 0.69829 0.70235 0.71592 0.72220 Alpha virt. eigenvalues -- 0.74733 0.75170 0.76548 0.78216 0.80506 Alpha virt. eigenvalues -- 0.84643 0.88255 0.88312 0.89308 0.94063 Alpha virt. eigenvalues -- 0.95277 0.96626 0.99509 0.99524 1.01116 Alpha virt. eigenvalues -- 1.01447 1.01743 1.05186 1.06774 1.06945 Alpha virt. eigenvalues -- 1.09105 1.11102 1.12964 1.13724 1.14868 Alpha virt. eigenvalues -- 1.15787 1.16698 1.19221 1.19996 1.20787 Alpha virt. eigenvalues -- 1.21942 1.23244 1.23827 1.26258 1.29045 Alpha virt. eigenvalues -- 1.29772 1.30335 1.31524 1.31718 1.34172 Alpha virt. eigenvalues -- 1.35832 1.39561 1.41904 1.43864 1.45363 Alpha virt. eigenvalues -- 1.46872 1.49907 1.54754 1.54984 1.55995 Alpha virt. eigenvalues -- 1.57080 1.61544 1.63823 1.66120 1.68035 Alpha virt. eigenvalues -- 1.68066 1.73515 1.75410 1.76203 1.77362 Alpha virt. eigenvalues -- 1.80421 1.81303 1.82386 1.82814 1.84961 Alpha virt. eigenvalues -- 1.86415 1.92291 2.01269 2.03078 2.05027 Alpha virt. eigenvalues -- 2.05755 2.10524 2.11432 2.11572 2.12518 Alpha virt. eigenvalues -- 2.14914 2.19466 2.20328 2.21298 2.22622 Alpha virt. eigenvalues -- 2.22955 2.24079 2.24792 2.26434 2.26839 Alpha virt. eigenvalues -- 2.28951 2.30564 2.42613 2.46978 2.48650 Alpha virt. eigenvalues -- 2.51467 2.52290 2.52977 2.53730 2.56281 Alpha virt. eigenvalues -- 2.58337 2.60484 2.62123 2.63282 2.64064 Alpha virt. eigenvalues -- 2.65998 2.69320 2.70255 2.70409 2.72878 Alpha virt. eigenvalues -- 2.76399 2.77214 2.83461 2.84536 2.86906 Alpha virt. eigenvalues -- 2.89335 2.93665 2.94462 2.96000 2.96145 Alpha virt. eigenvalues -- 3.01900 3.03922 3.03990 3.05646 3.06562 Alpha virt. eigenvalues -- 3.08140 3.10540 3.11990 3.15171 3.15341 Alpha virt. eigenvalues -- 3.16954 3.18218 3.18441 3.18988 3.19675 Alpha virt. eigenvalues -- 3.23709 3.24519 3.28174 3.29834 3.31035 Alpha virt. eigenvalues -- 3.32532 3.37118 3.37350 3.41439 3.41793 Alpha virt. eigenvalues -- 3.42218 3.42716 3.45173 3.45873 3.47737 Alpha virt. eigenvalues -- 3.48491 3.49979 3.51638 3.55414 3.56263 Alpha virt. eigenvalues -- 3.58006 3.58700 3.58949 3.61884 3.62421 Alpha virt. eigenvalues -- 3.64682 3.66362 3.71219 3.72177 3.75537 Alpha virt. eigenvalues -- 3.77412 3.79630 3.80775 3.82849 3.84062 Alpha virt. eigenvalues -- 3.96857 4.01926 4.03615 4.05164 4.05634 Alpha virt. eigenvalues -- 4.06466 4.09255 4.10664 4.25638 4.40022 Alpha virt. eigenvalues -- 4.48154 4.57638 4.58227 4.62326 4.69286 Alpha virt. eigenvalues -- 4.84814 5.09711 5.14768 5.24425 5.28304 Alpha virt. eigenvalues -- 5.37748 5.44460 23.55216 23.77914 23.85084 Alpha virt. eigenvalues -- 23.86874 23.87480 23.92195 23.96246 23.98782 Alpha virt. eigenvalues -- 24.00738 35.36759 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.61366 -10.38490 -10.38391 -10.38347 -10.38346 1 1 N 1S 0.55749 -0.00002 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2PZ 0.17811 60 3S 0.77340 61 3PX 0.51124 62 3PY 0.52563 63 3PZ 0.43422 64 4S 0.38177 65 4PX 0.16318 66 4PY 0.25577 67 4PZ 0.35024 68 5S -0.16608 69 5PX -0.07557 70 5PY 0.10707 71 5PZ 0.02112 72 6D 0 0.00173 73 6D+1 0.00160 74 6D-1 0.00117 75 6D+2 0.00563 76 6D-2 0.00495 77 7D 0 0.00308 78 7D+1 0.02016 79 7D-1 0.01444 80 7D+2 0.01405 81 7D-2 0.02676 82 4 C 1S 1.10328 83 2S 0.88515 84 2PX 0.24248 85 2PY 0.24254 86 2PZ 0.16690 87 3S 0.78287 88 3PX 0.52226 89 3PY 0.52839 90 3PZ 0.41211 91 4S 0.37854 92 4PX 0.21559 93 4PY 0.15723 94 4PZ 0.32429 95 5S 0.14591 96 5PX 0.02966 97 5PY 0.03553 98 5PZ 0.01897 99 6D 0 0.00170 100 6D+1 0.00079 101 6D-1 0.00178 102 6D+2 0.00549 103 6D-2 0.00563 104 7D 0 0.00405 105 7D+1 0.00624 106 7D-1 0.02477 107 7D+2 0.02376 108 7D-2 0.01270 109 5 C 1S 1.10328 110 2S 0.88516 111 2PX 0.24501 112 2PY 0.24260 113 2PZ 0.16448 114 3S 0.78366 115 3PX 0.53153 116 3PY 0.52302 117 3PZ 0.40694 118 4S 0.38010 119 4PX 0.15929 120 4PY 0.20901 121 4PZ 0.32200 122 5S -0.08167 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184 6D-2 0.00577 185 7D 0 0.00343 186 7D+1 0.00530 187 7D-1 0.02900 188 7D+2 0.02687 189 7D-2 0.01550 190 8 H 1S 0.28057 191 2S 0.51719 192 3S 0.05706 193 4PX 0.01830 194 4PY 0.00399 195 4PZ 0.00636 196 9 H 1S 0.27861 197 2S 0.51451 198 3S 0.05619 199 4PX 0.00948 200 4PY 0.01252 201 4PZ 0.00586 202 10 H 1S 0.27845 203 2S 0.51358 204 3S 0.05538 205 4PX 0.00525 206 4PY 0.01688 207 4PZ 0.00568 208 11 H 1S 0.27858 209 2S 0.51428 210 3S 0.05643 211 4PX 0.01842 212 4PY 0.00360 213 4PZ 0.00581 214 12 H 1S 0.28001 215 2S 0.51905 216 3S 0.06141 217 4PX 0.01019 218 4PY 0.01174 219 4PZ 0.00643 220 13 C 1S 1.10328 221 2S 0.88511 222 2PX 0.23502 223 2PY 0.22386 224 2PZ 0.19173 225 3S 0.76110 226 3PX 0.51179 227 3PY 0.49372 228 3PZ 0.43999 229 4S 0.45492 230 4PX 0.30496 231 4PY 0.27993 232 4PZ 0.20511 233 5S 0.04424 234 5PX -0.00323 235 5PY 0.01832 236 5PZ -0.01792 237 6D 0 0.00364 238 6D+1 0.00198 239 6D-1 0.00354 240 6D+2 0.00351 241 6D-2 0.00163 242 7D 0 0.01225 243 7D+1 0.00863 244 7D-1 0.01209 245 7D+2 0.01118 246 7D-2 0.00635 247 14 H 1S 0.27770 248 2S 0.48171 249 3S 0.02121 250 4PX 0.00573 251 4PY 0.00662 252 4PZ 0.01256 253 15 H 1S 0.27925 254 2S 0.48603 255 3S 0.02500 256 4PX 0.01702 257 4PY 0.00472 258 4PZ 0.00368 259 16 H 1S 0.27845 260 2S 0.48438 261 3S 0.02621 262 4PX 0.00581 263 4PY 0.01561 264 4PZ 0.00350 265 17 C 1S 1.10328 266 2S 0.88511 267 2PX 0.23502 268 2PY 0.22386 269 2PZ 0.19173 270 3S 0.76110 271 3PX 0.51179 272 3PY 0.49372 273 3PZ 0.43999 274 4S 0.45492 275 4PX 0.30496 276 4PY 0.27993 277 4PZ 0.20511 278 5S 0.04424 279 5PX -0.00323 280 5PY 0.01832 281 5PZ -0.01792 282 6D 0 0.00364 283 6D+1 0.00198 284 6D-1 0.00354 285 6D+2 0.00351 286 6D-2 0.00163 287 7D 0 0.01225 288 7D+1 0.00863 289 7D-1 0.01209 290 7D+2 0.01118 291 7D-2 0.00635 292 18 H 1S 0.27770 293 2S 0.48171 294 3S 0.02121 295 4PX 0.00573 296 4PY 0.00662 297 4PZ 0.01256 298 19 H 1S 0.27845 299 2S 0.48438 300 3S 0.02621 301 4PX 0.00581 302 4PY 0.01561 303 4PZ 0.00350 304 20 H 1S 0.27925 305 2S 0.48603 306 3S 0.02500 307 4PX 0.01702 308 4PY 0.00472 309 4PZ 0.00368 310 21 C 1S 1.10326 311 2S 0.88513 312 2PX 0.16959 313 2PY 0.24145 314 2PZ 0.24195 315 3S 0.75809 316 3PX 0.39884 317 3PY 0.52249 318 3PZ 0.52426 319 4S 0.45969 320 4PX 0.13754 321 4PY 0.33610 322 4PZ 0.32102 323 5S 0.11871 324 5PX -0.01752 325 5PY 0.02028 326 5PZ 0.00123 327 6D 0 0.00329 328 6D+1 0.00223 329 6D-1 0.00211 330 6D+2 0.00509 331 6D-2 0.00166 332 7D 0 0.01072 333 7D+1 0.01091 334 7D-1 0.00603 335 7D+2 0.01644 336 7D-2 0.00957 337 22 H 1S 0.27859 338 2S 0.48166 339 3S 0.02286 340 4PX 0.00521 341 4PY 0.00728 342 4PZ 0.01265 343 23 H 1S 0.27859 344 2S 0.48166 345 3S 0.02286 346 4PX 0.00521 347 4PY 0.00728 348 4PZ 0.01265 349 24 H 1S 0.27891 350 2S 0.47981 351 3S 0.01739 352 4PX 0.00428 353 4PY 0.01557 354 4PZ 0.00515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.623822 -0.200832 0.085526 -0.051548 0.006231 -0.100866 2 C -0.200832 8.436283 -1.592032 0.187739 -0.567460 0.605728 3 C 0.085526 -1.592032 7.728721 -0.129397 0.206998 -0.889323 4 C -0.051548 0.187739 -0.129397 5.649205 0.374570 0.431766 5 C 0.006231 -0.567460 0.206998 0.374570 5.080078 0.291599 6 C -0.100866 0.605728 -0.889323 0.431766 0.291599 6.130853 7 C -0.041860 0.197878 -0.536207 -0.472752 0.156652 -0.285824 8 H -0.002936 -0.140316 0.016651 -0.003198 0.028502 -0.017219 9 H -0.000017 0.031913 0.004110 0.019939 -0.058748 0.406177 10 H 0.000382 -0.003517 0.032666 -0.082696 0.442271 -0.079607 11 H -0.000265 0.033573 -0.064072 0.417218 -0.061236 0.020783 12 H 0.038656 -0.240130 0.574964 -0.032756 0.026269 -0.013331 13 C 0.320769 -0.286706 0.127429 -0.028856 0.008534 -0.061817 14 H -0.022609 0.019984 0.011023 -0.005709 -0.000487 -0.005389 15 H 0.004046 -0.142561 0.096136 0.031457 0.003121 -0.005196 16 H -0.003519 0.054441 -0.025760 -0.000701 0.000016 0.002928 17 C 0.320769 -0.286706 0.127429 -0.028856 0.008534 -0.061817 18 H -0.022609 0.019984 0.011023 -0.005709 -0.000487 -0.005389 19 H -0.003519 0.054441 -0.025760 -0.000701 0.000016 0.002928 20 H 0.004046 -0.142561 0.096136 0.031457 0.003121 -0.005196 21 C 0.343776 -0.350080 0.173436 -0.014507 0.006343 -0.131712 22 H -0.016523 -0.030014 0.000180 -0.005035 0.001460 -0.006715 23 H -0.016523 -0.030014 0.000180 -0.005035 0.001460 -0.006715 24 H 0.003377 0.010706 -0.008597 0.002706 -0.000368 0.008959 7 8 9 10 11 12 1 N -0.041860 -0.002936 -0.000017 0.000382 -0.000265 0.038656 2 C 0.197878 -0.140316 0.031913 -0.003517 0.033573 -0.240130 3 C -0.536207 0.016651 0.004110 0.032666 -0.064072 0.574964 4 C -0.472752 -0.003198 0.019939 -0.082696 0.417218 -0.032756 5 C 0.156652 0.028502 -0.058748 0.442271 -0.061236 0.026269 6 C -0.285824 -0.017219 0.406177 -0.079607 0.020783 -0.013331 7 C 6.827410 0.464070 -0.058222 0.037455 -0.000802 -0.013922 8 H 0.464070 0.552217 -0.005334 -0.000357 0.000088 -0.000343 9 H -0.058222 -0.005334 0.541219 -0.004667 -0.000324 0.000082 10 H 0.037455 -0.000357 -0.004667 0.538003 -0.004699 -0.000328 11 H -0.000802 0.000088 -0.000324 -0.004699 0.541104 -0.005025 12 H -0.013922 -0.000343 0.000082 -0.000328 -0.005025 0.552499 13 C -0.013704 0.001691 0.000027 0.000136 0.000357 -0.000815 14 H -0.025181 0.000088 0.000004 -0.000000 0.000002 0.000379 15 H -0.025430 0.000060 -0.000001 0.000001 0.000018 -0.000260 16 H 0.018905 -0.000045 -0.000000 0.000000 -0.000000 -0.000142 17 C -0.013704 0.001691 0.000027 0.000136 0.000357 -0.000815 18 H -0.025181 0.000088 0.000004 -0.000000 0.000002 0.000379 19 H 0.018905 -0.000045 -0.000000 0.000000 -0.000000 -0.000142 20 H -0.025430 0.000060 -0.000001 0.000001 0.000018 -0.000260 21 C -0.001169 -0.008295 0.000926 0.000024 0.000039 0.003694 22 H 0.020955 -0.002269 0.000028 -0.000000 -0.000001 0.000081 23 H 0.020955 -0.002269 0.000028 -0.000000 -0.000001 0.000081 24 H 0.012618 0.000887 0.000001 -0.000000 -0.000000 0.000022 13 14 15 16 17 18 1 N 0.320769 -0.022609 0.004046 -0.003519 0.320769 -0.022609 2 C -0.286706 0.019984 -0.142561 0.054441 -0.286706 0.019984 3 C 0.127429 0.011023 0.096136 -0.025760 0.127429 0.011023 4 C -0.028856 -0.005709 0.031457 -0.000701 -0.028856 -0.005709 5 C 0.008534 -0.000487 0.003121 0.000016 0.008534 -0.000487 6 C -0.061817 -0.005389 -0.005196 0.002928 -0.061817 -0.005389 7 C -0.013704 -0.025181 -0.025430 0.018905 -0.013704 -0.025181 8 H 0.001691 0.000088 0.000060 -0.000045 0.001691 0.000088 9 H 0.000027 0.000004 -0.000001 -0.000000 0.000027 0.000004 10 H 0.000136 -0.000000 0.000001 0.000000 0.000136 -0.000000 11 H 0.000357 0.000002 0.000018 -0.000000 0.000357 0.000002 12 H -0.000815 0.000379 -0.000260 -0.000142 -0.000815 0.000379 13 C 5.225367 0.408983 0.406078 0.377655 -0.168743 0.011423 14 H 0.408983 0.457968 -0.016249 -0.020844 0.011423 -0.000243 15 H 0.406078 -0.016249 0.477606 -0.021333 -0.005419 0.000233 16 H 0.377655 -0.020844 -0.021333 0.477458 -0.021092 0.000210 17 C -0.168743 0.011423 -0.005419 -0.021092 5.225367 0.408983 18 H 0.011423 -0.000243 0.000233 0.000210 0.408983 0.457968 19 H -0.021092 0.000210 -0.000137 -0.002027 0.377655 -0.020844 20 H -0.005419 0.000233 -0.000759 -0.000137 0.406078 -0.016249 21 C -0.083842 -0.009487 0.013897 -0.020406 -0.083842 -0.009487 22 H 0.016901 0.000066 -0.000234 0.000128 -0.015280 0.001342 23 H -0.015280 0.001342 0.000226 -0.000655 0.016901 0.000066 24 H -0.022346 0.000024 0.000392 -0.001119 -0.022346 0.000024 19 20 21 22 23 24 1 N -0.003519 0.004046 0.343776 -0.016523 -0.016523 0.003377 2 C 0.054441 -0.142561 -0.350080 -0.030014 -0.030014 0.010706 3 C -0.025760 0.096136 0.173436 0.000180 0.000180 -0.008597 4 C -0.000701 0.031457 -0.014507 -0.005035 -0.005035 0.002706 5 C 0.000016 0.003121 0.006343 0.001460 0.001460 -0.000368 6 C 0.002928 -0.005196 -0.131712 -0.006715 -0.006715 0.008959 7 C 0.018905 -0.025430 -0.001169 0.020955 0.020955 0.012618 8 H -0.000045 0.000060 -0.008295 -0.002269 -0.002269 0.000887 9 H -0.000000 -0.000001 0.000926 0.000028 0.000028 0.000001 10 H 0.000000 0.000001 0.000024 -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000018 0.000039 -0.000001 -0.000001 -0.000000 12 H -0.000142 -0.000260 0.003694 0.000081 0.000081 0.000022 13 C -0.021092 -0.005419 -0.083842 0.016901 -0.015280 -0.022346 14 H 0.000210 0.000233 -0.009487 0.000066 0.001342 0.000024 15 H -0.000137 -0.000759 0.013897 -0.000234 0.000226 0.000392 16 H -0.002027 -0.000137 -0.020406 0.000128 -0.000655 -0.001119 17 C 0.377655 0.406078 -0.083842 -0.015280 0.016901 -0.022346 18 H -0.020844 -0.016249 -0.009487 0.001342 0.000066 0.000024 19 H 0.477458 -0.021333 -0.020406 -0.000655 0.000128 -0.001119 20 H -0.021333 0.477606 0.013897 0.000226 -0.000234 0.000392 21 C -0.020406 0.013897 5.238221 0.418031 0.418031 0.393089 22 H -0.000655 0.000226 0.418031 0.468206 -0.023361 -0.019268 23 H 0.000128 -0.000234 0.418031 -0.023361 0.468206 -0.019268 24 H -0.001119 0.000392 0.393089 -0.019268 -0.019268 0.462342 Mulliken charges: 1 1 N -0.267776 2 C 0.360260 3 C -0.021461 4 C -0.278600 5 C 0.043008 6 C -0.225605 7 C -0.236416 8 H 0.116533 9 H 0.122830 10 H 0.124798 11 H 0.122866 12 H 0.111164 13 C -0.196732 14 H 0.194470 15 H 0.184310 16 H 0.186039 17 C -0.196732 18 H 0.194470 19 H 0.186039 20 H 0.184310 21 C -0.290169 22 H 0.191750 23 H 0.191750 24 H 0.198895 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.267776 2 C 0.360260 3 C 0.089703 4 C -0.155734 5 C 0.167806 6 C -0.102775 7 C -0.119884 13 C 0.368087 17 C 0.368087 21 C 0.292227 Electronic spatial extent (au): = 1500.3772 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4753 Y= -4.0358 Z= -0.0000 Tot= 4.2970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3073 YY= -34.3654 ZZ= -57.1630 XY= -4.8445 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3046 YY= 11.2465 ZZ= -11.5511 XY= -4.8445 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1597 YYY= -7.2878 ZZZ= -0.0000 XYY= 1.9002 XXY= -2.1819 XXZ= -0.0000 XZZ= 5.3738 YZZ= -19.5408 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.7168 YYYY= -988.5708 ZZZZ= -204.3417 XXXY= 108.9108 XXXZ= -0.0000 YYYX= 99.1086 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -248.1778 XXZZ= -133.5487 YYZZ= -235.1476 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 49.4690 N-N= 5.403658740259D+02 E-N=-2.008873673239D+03 KE= 4.041661357453D+02 Symmetry A' KE= 3.532461990334D+02 Symmetry A" KE= 5.091993671193D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.613656 22.055753 2 O -10.384895 15.954350 3 O -10.383912 15.953345 4 O -10.383468 15.954329 5 O -10.383462 15.954806 6 O -10.334690 15.951097 7 O -10.334617 15.951353 8 O -10.322215 15.952304 9 O -10.321369 15.952184 10 O -10.317129 15.952961 11 O -1.183977 1.793395 12 O -1.015643 1.523305 13 O -0.923876 1.437006 14 O -0.915299 1.609536 15 O -0.913138 1.423722 16 O -0.897103 1.602093 17 O -0.831676 1.548359 18 O -0.765737 1.492274 19 O -0.754050 1.521652 20 O -0.712748 1.167798 21 O -0.680719 1.265336 22 O -0.676302 1.317638 23 O -0.646003 1.239702 24 O -0.616677 1.241706 25 O -0.606809 1.056685 26 O -0.606386 1.329412 27 O -0.592132 1.183814 28 O -0.581177 1.392708 29 O -0.571380 1.159064 30 O -0.568820 1.252007 31 O -0.568130 1.348606 32 O -0.560726 1.277039 33 O -0.523981 1.015649 34 O -0.510033 1.477467 35 O -0.500527 1.441439 36 O -0.412573 1.182273 37 O -0.409246 1.150903 38 V -0.171325 1.354299 39 V -0.165094 1.301279 40 V -0.139604 0.507189 41 V -0.118499 1.030586 42 V -0.108761 0.429842 43 V -0.104117 0.506323 44 V -0.100630 0.406208 45 V -0.096479 0.715353 46 V -0.086903 0.549712 47 V -0.085917 0.696970 48 V -0.075185 0.369008 49 V -0.063654 0.516190 50 V -0.061040 0.297482 51 V -0.055706 0.503496 52 V -0.049170 0.365190 53 V -0.035220 0.823520 54 V -0.029097 0.502264 55 V -0.028277 0.617672 56 V -0.025382 0.429914 57 V -0.018889 1.161440 58 V -0.016542 0.696780 59 V -0.009744 0.429070 60 V -0.007138 0.783117 61 V 0.000114 0.666393 62 V 0.003797 0.776588 63 V 0.004894 0.614820 64 V 0.007979 0.769188 65 V 0.016227 0.929465 66 V 0.021006 1.225037 67 V 0.029139 1.054282 68 V 0.033930 0.476066 69 V 0.034778 0.577158 70 V 0.036457 0.673247 71 V 0.048551 0.699542 72 V 0.051335 0.752891 73 V 0.057505 0.466198 74 V 0.061049 0.590544 75 V 0.072055 0.617024 76 V 0.079740 0.822556 77 V 0.081858 0.641947 78 V 0.087342 0.833223 79 V 0.087557 0.819190 80 V 0.090247 0.612156 81 V 0.099707 0.726588 82 V 0.108208 0.757778 83 V 0.111871 0.783063 84 V 0.116689 0.594304 85 V 0.116761 0.698191 86 V 0.119923 0.826179 87 V 0.126418 1.001342 88 V 0.131472 0.653861 89 V 0.132994 0.724489 90 V 0.141556 0.603382 91 V 0.152246 0.836035 92 V 0.161568 0.677435 93 V 0.164875 0.828051 94 V 0.179248 0.821096 95 V 0.179779 0.845731 96 V 0.188046 0.718031 97 V 0.194724 1.134356 98 V 0.199231 1.006540 99 V 0.202262 1.233233 100 V 0.210960 1.117862 101 V 0.224444 0.818737 102 V 0.225011 1.277911 103 V 0.261294 1.190337 104 V 0.288333 1.153195 105 V 0.298684 0.951586 106 V 0.304475 1.246268 107 V 0.331612 1.158092 108 V 0.338420 1.321702 109 V 0.351899 1.139472 110 V 0.353886 1.194845 111 V 0.370582 1.085613 112 V 0.370787 1.439742 113 V 0.379829 1.558278 114 V 0.383879 1.360458 115 V 0.390012 1.438781 116 V 0.397282 1.559130 117 V 0.401119 1.263407 118 V 0.404861 1.351173 119 V 0.414898 1.523557 120 V 0.418694 1.289136 121 V 0.429576 1.476539 122 V 0.446256 1.649290 123 V 0.452255 1.515506 124 V 0.466541 1.496200 125 V 0.468498 1.502056 126 V 0.473438 1.499236 127 V 0.474975 1.709142 128 V 0.486786 1.617278 129 V 0.490211 1.485522 130 V 0.494427 1.475994 131 V 0.497414 1.506882 132 V 0.515673 1.722617 133 V 0.517776 1.815944 134 V 0.527634 1.538699 135 V 0.533157 1.526636 136 V 0.543323 1.802809 137 V 0.552842 1.628808 138 V 0.556738 1.721115 139 V 0.563173 1.643721 140 V 0.575275 1.719618 141 V 0.584913 2.059951 142 V 0.593747 1.692729 143 V 0.600866 1.931768 144 V 0.613292 1.482949 145 V 0.618997 1.986549 146 V 0.637270 1.539211 147 V 0.640903 2.108941 148 V 0.664028 1.581358 149 V 0.668240 2.080560 150 V 0.673287 1.899642 151 V 0.674744 1.799002 152 V 0.687634 1.652903 153 V 0.689952 1.896671 154 V 0.698291 1.820700 155 V 0.702354 1.658203 156 V 0.715924 1.700335 157 V 0.722196 1.692796 158 V 0.747330 1.583487 159 V 0.751696 1.857083 160 V 0.765478 1.895283 161 V 0.782161 1.836119 162 V 0.805061 1.654750 163 V 0.846425 1.735238 164 V 0.882548 1.733720 165 V 0.883123 1.818134 166 V 0.893081 1.764934 167 V 0.940627 1.777949 168 V 0.952774 1.938585 169 V 0.966259 1.844852 170 V 0.995092 1.932855 171 V 0.995242 1.807694 172 V 1.011159 1.840683 173 V 1.014468 1.936936 174 V 1.017434 1.836195 175 V 1.051864 2.055088 176 V 1.067742 2.090516 177 V 1.069455 1.915657 178 V 1.091049 2.194267 179 V 1.111024 2.000004 180 V 1.129635 1.940467 181 V 1.137242 2.332147 182 V 1.148679 2.418704 183 V 1.157872 2.091907 184 V 1.166980 2.375858 185 V 1.192208 2.629020 186 V 1.199956 2.269629 187 V 1.207874 2.248001 188 V 1.219420 2.262443 189 V 1.232438 2.327981 190 V 1.238272 2.698679 191 V 1.262576 2.339283 192 V 1.290449 2.121435 193 V 1.297725 2.551572 194 V 1.303347 2.142287 195 V 1.315239 2.668492 196 V 1.317175 2.366272 197 V 1.341716 2.463142 198 V 1.358323 2.566024 199 V 1.395606 2.574706 200 V 1.419044 2.624510 201 V 1.438635 2.665050 202 V 1.453628 2.347218 203 V 1.468724 2.798220 204 V 1.499073 2.592841 205 V 1.547540 2.462632 206 V 1.549841 3.397873 207 V 1.559953 2.983536 208 V 1.570804 3.110961 209 V 1.615443 2.931077 210 V 1.638230 2.589537 211 V 1.661201 3.115795 212 V 1.680352 3.145605 213 V 1.680664 2.614564 214 V 1.735152 2.919010 215 V 1.754098 2.743466 216 V 1.762026 2.879004 217 V 1.773616 2.834532 218 V 1.804212 2.970561 219 V 1.813026 2.964212 220 V 1.823860 2.787933 221 V 1.828140 3.026776 222 V 1.849607 2.986135 223 V 1.864155 2.718723 224 V 1.922906 3.179711 225 V 2.012692 3.855982 226 V 2.030778 3.676008 227 V 2.050269 3.030985 228 V 2.057552 3.812352 229 V 2.105243 4.187873 230 V 2.114320 3.739509 231 V 2.115722 3.895315 232 V 2.125181 3.279469 233 V 2.149138 3.797090 234 V 2.194660 3.866160 235 V 2.203278 4.428095 236 V 2.212975 3.366509 237 V 2.226217 3.877971 238 V 2.229553 3.890480 239 V 2.240792 4.094474 240 V 2.247921 4.254605 241 V 2.264342 3.984498 242 V 2.268388 3.412560 243 V 2.289505 3.351104 244 V 2.305644 3.318969 245 V 2.426125 3.902871 246 V 2.469779 4.031754 247 V 2.486503 4.124638 248 V 2.514670 5.949436 249 V 2.522897 3.985333 250 V 2.529768 4.273627 251 V 2.537304 3.662192 252 V 2.562806 4.276618 253 V 2.583366 4.195026 254 V 2.604840 4.270991 255 V 2.621231 4.114249 256 V 2.632824 4.170839 257 V 2.640637 4.119436 258 V 2.659984 4.297998 259 V 2.693200 6.138911 260 V 2.702546 6.256501 261 V 2.704095 4.421286 262 V 2.728780 6.146180 263 V 2.763990 6.021017 264 V 2.772144 4.719275 265 V 2.834605 5.216141 266 V 2.845361 5.113591 267 V 2.869059 4.909028 268 V 2.893346 5.121425 269 V 2.936653 5.537881 270 V 2.944619 5.269431 271 V 2.960002 5.100888 272 V 2.961448 6.312525 273 V 3.018995 5.641713 274 V 3.039223 5.386009 275 V 3.039900 5.264257 276 V 3.056456 5.173860 277 V 3.065616 5.484938 278 V 3.081399 5.701574 279 V 3.105401 5.150772 280 V 3.119905 5.744178 281 V 3.151705 5.034449 282 V 3.153406 5.838594 283 V 3.169537 5.312804 284 V 3.182176 5.353298 285 V 3.184406 5.325279 286 V 3.189885 5.409338 287 V 3.196751 5.469228 288 V 3.237087 5.857483 289 V 3.245194 5.995102 290 V 3.281736 6.639586 291 V 3.298343 5.776601 292 V 3.310355 5.365395 293 V 3.325323 5.930839 294 V 3.371183 5.850408 295 V 3.373504 5.574946 296 V 3.414389 6.172294 297 V 3.417933 5.652605 298 V 3.422180 5.449431 299 V 3.427164 6.243891 300 V 3.451726 5.367454 301 V 3.458726 6.240363 302 V 3.477373 6.187638 303 V 3.484907 5.504377 304 V 3.499788 5.419214 305 V 3.516375 6.487613 306 V 3.554144 5.558878 307 V 3.562631 6.095282 308 V 3.580061 6.225791 309 V 3.586999 5.465954 310 V 3.589494 6.469543 311 V 3.618839 6.224272 312 V 3.624208 5.622392 313 V 3.646823 6.364842 314 V 3.663616 6.307140 315 V 3.712192 5.804750 316 V 3.721773 6.128813 317 V 3.755373 6.234947 318 V 3.774116 6.206972 319 V 3.796302 6.176613 320 V 3.807750 6.216261 321 V 3.828489 5.941557 322 V 3.840623 6.264327 323 V 3.968575 6.169461 324 V 4.019257 6.211618 325 V 4.036152 6.272710 326 V 4.051636 6.387970 327 V 4.056345 6.166780 328 V 4.064663 6.185765 329 V 4.092546 6.293982 330 V 4.106640 6.447581 331 V 4.256380 6.863981 332 V 4.400219 6.898045 333 V 4.481539 7.116176 334 V 4.576382 8.948056 335 V 4.582265 8.164396 336 V 4.623256 8.661249 337 V 4.692865 7.714077 338 V 4.848139 8.787540 339 V 5.097115 7.794338 340 V 5.147678 8.255671 341 V 5.244249 8.027626 342 V 5.283040 8.022125 343 V 5.377477 8.148802 344 V 5.444604 8.197614 345 V 23.552163 60.284572 346 V 23.779139 60.368866 347 V 23.850841 60.361884 348 V 23.868736 60.373978 349 V 23.874800 60.408789 350 V 23.921952 60.401148 351 V 23.962460 60.444254 352 V 23.987822 60.461967 353 V 24.007376 60.404592 354 V 35.367588 89.017679 Total kinetic energy from orbitals= 4.041661357453D+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: C9H14N(+1) N,N,N-trimethylbenzenaminium Cs Storage needed: 378054 in NPA, 502929 in NBO ( 104854480 available) GSVD: LWork= 60524 too small for GESVD, short by 67458 words or 67458 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99946 -14.44427 2 N 1 S Val( 2S) 1.25674 -0.80183 3 N 1 S Ryd( 3S) 0.00028 1.04541 4 N 1 S Ryd( 4S) 0.00011 2.48583 5 N 1 S Ryd( 5S) 0.00000 33.83204 6 N 1 px Val( 2p) 1.35491 -0.49239 7 N 1 px Ryd( 4p) 0.00250 1.01920 8 N 1 px Ryd( 3p) 0.00030 0.61151 9 N 1 px Ryd( 5p) 0.00005 3.50589 10 N 1 py Val( 2p) 1.36620 -0.48921 11 N 1 py Ryd( 4p) 0.00074 0.91560 12 N 1 py Ryd( 3p) 0.00052 0.52742 13 N 1 py Ryd( 5p) 0.00006 3.41869 14 N 1 pz Val( 2p) 1.35266 -0.49362 15 N 1 pz Ryd( 4p) 0.00057 0.82694 16 N 1 pz Ryd( 3p) 0.00025 0.58624 17 N 1 pz Ryd( 5p) 0.00003 3.49594 18 N 1 dxy Ryd( 3d) 0.00066 1.57239 19 N 1 dxy Ryd( 4d) 0.00014 4.71953 20 N 1 dxz Ryd( 3d) 0.00071 1.52476 21 N 1 dxz Ryd( 4d) 0.00012 4.67452 22 N 1 dyz Ryd( 3d) 0.00159 1.60378 23 N 1 dyz Ryd( 4d) 0.00007 4.77551 24 N 1 dx2y2 Ryd( 3d) 0.00163 1.69391 25 N 1 dx2y2 Ryd( 4d) 0.00008 4.84712 26 N 1 dz2 Ryd( 3d) 0.00138 1.65554 27 N 1 dz2 Ryd( 4d) 0.00008 4.84407 28 C 2 S Cor( 1S) 1.99885 -10.24351 29 C 2 S Val( 2S) 0.84261 -0.30986 30 C 2 S Ryd( 4S) 0.00193 1.18514 31 C 2 S Ryd( 3S) 0.00061 0.52283 32 C 2 S Ryd( 5S) 0.00001 21.54789 33 C 2 px Val( 2p) 1.06650 -0.23571 34 C 2 px Ryd( 4p) 0.00553 0.97098 35 C 2 px Ryd( 3p) 0.00080 0.39935 36 C 2 px Ryd( 5p) 0.00014 3.55469 37 C 2 py Val( 2p) 0.82235 -0.20547 38 C 2 py Ryd( 4p) 0.00479 1.12049 39 C 2 py Ryd( 3p) 0.00141 0.42010 40 C 2 py Ryd( 5p) 0.00010 3.42084 41 C 2 pz Val( 2p) 1.10961 -0.29344 42 C 2 pz Ryd( 4p) 0.00327 0.47164 43 C 2 pz Ryd( 3p) 0.00038 0.14835 44 C 2 pz Ryd( 5p) 0.00002 2.72475 45 C 2 dxy Ryd( 3d) 0.00067 2.21858 46 C 2 dxy Ryd( 4d) 0.00090 3.58502 47 C 2 dxz Ryd( 3d) 0.00037 1.17207 48 C 2 dxz Ryd( 4d) 0.00026 3.09137 49 C 2 dyz Ryd( 3d) 0.00032 1.26975 50 C 2 dyz Ryd( 4d) 0.00034 3.24675 51 C 2 dx2y2 Ryd( 3d) 0.00078 2.15510 52 C 2 dx2y2 Ryd( 4d) 0.00084 3.55682 53 C 2 dz2 Ryd( 3d) 0.00105 1.81023 54 C 2 dz2 Ryd( 4d) 0.00012 3.33027 55 C 3 S Cor( 1S) 1.99900 -10.18398 56 C 3 S Val( 2S) 0.93918 -0.31695 57 C 3 S Ryd( 3S) 0.00125 1.23065 58 C 3 S Ryd( 4S) 0.00004 3.58506 59 C 3 S Ryd( 5S) 0.00001 18.38513 60 C 3 px Val( 2p) 1.10776 -0.21448 61 C 3 px Ryd( 4p) 0.00418 0.87144 62 C 3 px Ryd( 3p) 0.00026 0.40978 63 C 3 px Ryd( 5p) 0.00014 3.23295 64 C 3 py Val( 2p) 1.15468 -0.22232 65 C 3 py Ryd( 4p) 0.00463 1.04688 66 C 3 py Ryd( 3p) 0.00013 0.41337 67 C 3 py Ryd( 5p) 0.00010 3.29173 68 C 3 pz Val( 2p) 1.00968 -0.26779 69 C 3 pz Ryd( 4p) 0.00124 0.42883 70 C 3 pz Ryd( 3p) 0.00040 0.25682 71 C 3 pz Ryd( 5p) 0.00001 2.67817 72 C 3 dxy Ryd( 3d) 0.00069 2.06349 73 C 3 dxy Ryd( 4d) 0.00076 3.56600 74 C 3 dxz Ryd( 3d) 0.00037 1.20639 75 C 3 dxz Ryd( 4d) 0.00009 2.98731 76 C 3 dyz Ryd( 3d) 0.00030 1.16561 77 C 3 dyz Ryd( 4d) 0.00009 2.97056 78 C 3 dx2y2 Ryd( 3d) 0.00094 1.97099 79 C 3 dx2y2 Ryd( 4d) 0.00038 3.50807 80 C 3 dz2 Ryd( 3d) 0.00155 1.64598 81 C 3 dz2 Ryd( 4d) 0.00005 3.24582 82 C 4 S Cor( 1S) 1.99916 -10.17534 83 C 4 S Val( 2S) 0.95235 -0.31016 84 C 4 S Ryd( 4S) 0.00100 1.32099 85 C 4 S Ryd( 3S) 0.00007 0.52701 86 C 4 S Ryd( 5S) 0.00001 21.11811 87 C 4 px Val( 2p) 1.18413 -0.19995 88 C 4 px Ryd( 4p) 0.00719 1.01788 89 C 4 px Ryd( 3p) 0.00022 0.28374 90 C 4 px Ryd( 5p) 0.00006 3.27533 91 C 4 py Val( 2p) 1.05055 -0.18795 92 C 4 py Ryd( 4p) 0.00418 0.72608 93 C 4 py Ryd( 3p) 0.00030 0.44734 94 C 4 py Ryd( 5p) 0.00016 3.26198 95 C 4 pz Val( 2p) 0.95627 -0.24855 96 C 4 pz Ryd( 4p) 0.00087 0.42033 97 C 4 pz Ryd( 3p) 0.00029 0.20973 98 C 4 pz Ryd( 5p) 0.00001 2.63384 99 C 4 dxy Ryd( 3d) 0.00083 1.99110 100 C 4 dxy Ryd( 4d) 0.00039 3.38892 101 C 4 dxz Ryd( 3d) 0.00042 1.23706 102 C 4 dxz Ryd( 4d) 0.00003 2.77862 103 C 4 dyz Ryd( 3d) 0.00021 1.34358 104 C 4 dyz Ryd( 4d) 0.00011 2.89383 105 C 4 dx2y2 Ryd( 3d) 0.00077 2.16622 106 C 4 dx2y2 Ryd( 4d) 0.00079 3.44761 107 C 4 dz2 Ryd( 3d) 0.00132 1.74406 108 C 4 dz2 Ryd( 4d) 0.00007 3.13019 109 C 5 S Cor( 1S) 1.99915 -10.16995 110 C 5 S Val( 2S) 0.95779 -0.30643 111 C 5 S Ryd( 4S) 0.00096 1.18365 112 C 5 S Ryd( 3S) 0.00007 1.16770 113 C 5 S Ryd( 5S) 0.00001 20.86789 114 C 5 px Val( 2p) 1.07287 -0.18605 115 C 5 px Ryd( 4p) 0.00458 0.76702 116 C 5 px Ryd( 3p) 0.00039 0.36651 117 C 5 px Ryd( 5p) 0.00016 3.27576 118 C 5 py Val( 2p) 1.16966 -0.19285 119 C 5 py Ryd( 4p) 0.00645 0.99249 120 C 5 py Ryd( 3p) 0.00026 0.25616 121 C 5 py Ryd( 5p) 0.00006 3.31930 122 C 5 pz Val( 2p) 0.94555 -0.24376 123 C 5 pz Ryd( 4p) 0.00070 0.41772 124 C 5 pz Ryd( 3p) 0.00023 0.23819 125 C 5 pz Ryd( 5p) 0.00002 2.58084 126 C 5 dxy Ryd( 3d) 0.00082 2.11941 127 C 5 dxy Ryd( 4d) 0.00055 3.33640 128 C 5 dxz Ryd( 3d) 0.00022 1.42679 129 C 5 dxz Ryd( 4d) 0.00009 2.77373 130 C 5 dyz Ryd( 3d) 0.00045 1.35032 131 C 5 dyz Ryd( 4d) 0.00003 2.69210 132 C 5 dx2y2 Ryd( 3d) 0.00079 2.14766 133 C 5 dx2y2 Ryd( 4d) 0.00059 3.34909 134 C 5 dz2 Ryd( 3d) 0.00128 1.81873 135 C 5 dz2 Ryd( 4d) 0.00008 3.03646 136 C 6 S Cor( 1S) 1.99916 -10.17477 137 C 6 S Val( 2S) 0.95214 -0.30943 138 C 6 S Ryd( 4S) 0.00096 1.37659 139 C 6 S Ryd( 3S) 0.00007 1.05703 140 C 6 S Ryd( 5S) 0.00001 20.64946 141 C 6 px Val( 2p) 1.11585 -0.19378 142 C 6 px Ryd( 4p) 0.00551 0.86829 143 C 6 px Ryd( 3p) 0.00024 0.33070 144 C 6 px Ryd( 5p) 0.00013 3.28021 145 C 6 py Val( 2p) 1.11562 -0.19087 146 C 6 py Ryd( 4p) 0.00576 0.90408 147 C 6 py Ryd( 3p) 0.00027 0.34321 148 C 6 py Ryd( 5p) 0.00011 3.27243 149 C 6 pz Val( 2p) 0.95932 -0.24836 150 C 6 pz Ryd( 4p) 0.00086 0.41584 151 C 6 pz Ryd( 3p) 0.00025 0.21192 152 C 6 pz Ryd( 5p) 0.00001 2.61895 153 C 6 dxy Ryd( 3d) 0.00075 2.19462 154 C 6 dxy Ryd( 4d) 0.00080 3.47035 155 C 6 dxz Ryd( 3d) 0.00030 1.30538 156 C 6 dxz Ryd( 4d) 0.00006 2.83051 157 C 6 dyz Ryd( 3d) 0.00031 1.29035 158 C 6 dyz Ryd( 4d) 0.00009 2.82051 159 C 6 dx2y2 Ryd( 3d) 0.00086 2.00480 160 C 6 dx2y2 Ryd( 4d) 0.00037 3.38031 161 C 6 dz2 Ryd( 3d) 0.00133 1.75143 162 C 6 dz2 Ryd( 4d) 0.00007 3.12660 163 C 7 S Cor( 1S) 1.99899 -10.18381 164 C 7 S Val( 2S) 0.94054 -0.31638 165 C 7 S Ryd( 3S) 0.00118 1.34805 166 C 7 S Ryd( 4S) 0.00002 2.42673 167 C 7 S Ryd( 5S) 0.00001 19.38774 168 C 7 px Val( 2p) 1.18265 -0.21687 169 C 7 px Ryd( 4p) 0.00540 1.06437 170 C 7 px Ryd( 3p) 0.00017 0.46261 171 C 7 px Ryd( 5p) 0.00008 3.27019 172 C 7 py Val( 2p) 1.08471 -0.21613 173 C 7 py Ryd( 4p) 0.00307 0.97950 174 C 7 py Ryd( 3p) 0.00026 0.51980 175 C 7 py Ryd( 5p) 0.00015 3.14583 176 C 7 pz Val( 2p) 1.00329 -0.26592 177 C 7 pz Ryd( 4p) 0.00131 0.42543 178 C 7 pz Ryd( 3p) 0.00042 0.23449 179 C 7 pz Ryd( 5p) 0.00002 2.65837 180 C 7 dxy Ryd( 3d) 0.00094 1.95804 181 C 7 dxy Ryd( 4d) 0.00040 3.48716 182 C 7 dxz Ryd( 3d) 0.00035 1.16940 183 C 7 dxz Ryd( 4d) 0.00005 2.89111 184 C 7 dyz Ryd( 3d) 0.00037 1.26912 185 C 7 dyz Ryd( 4d) 0.00012 2.99868 186 C 7 dx2y2 Ryd( 3d) 0.00060 2.07365 187 C 7 dx2y2 Ryd( 4d) 0.00074 3.52151 188 C 7 dz2 Ryd( 3d) 0.00151 1.68296 189 C 7 dz2 Ryd( 4d) 0.00005 3.24290 190 H 8 S Val( 1S) 0.77217 -0.09937 191 H 8 S Ryd( 2S) 0.00048 1.32292 192 H 8 S Ryd( 3S) 0.00014 1.42322 193 H 8 px Ryd( 2p) 0.00039 2.81964 194 H 8 py Ryd( 2p) 0.00005 2.46655 195 H 8 pz Ryd( 2p) 0.00021 1.82211 196 H 9 S Val( 1S) 0.76845 -0.07314 197 H 9 S Ryd( 2S) 0.00035 0.98601 198 H 9 S Ryd( 3S) 0.00016 1.82326 199 H 9 px Ryd( 2p) 0.00019 2.57097 200 H 9 py Ryd( 2p) 0.00025 2.64839 201 H 9 pz Ryd( 2p) 0.00019 1.78884 202 H 10 S Val( 1S) 0.76757 -0.06747 203 H 10 S Ryd( 2S) 0.00030 1.04970 204 H 10 S Ryd( 3S) 0.00017 1.74495 205 H 10 px Ryd( 2p) 0.00009 2.47693 206 H 10 py Ryd( 2p) 0.00035 2.74462 207 H 10 pz Ryd( 2p) 0.00020 1.79713 208 H 11 S Val( 1S) 0.76817 -0.07420 209 H 11 S Ryd( 2S) 0.00036 0.98027 210 H 11 S Ryd( 3S) 0.00016 1.85002 211 H 11 px Ryd( 2p) 0.00039 2.76495 212 H 11 py Ryd( 2p) 0.00005 2.45204 213 H 11 pz Ryd( 2p) 0.00019 1.78936 214 H 12 S Val( 1S) 0.77924 -0.10593 215 H 12 S Ryd( 2S) 0.00047 1.32866 216 H 12 S Ryd( 3S) 0.00012 1.52781 217 H 12 px Ryd( 2p) 0.00022 2.61769 218 H 12 py Ryd( 2p) 0.00020 2.65991 219 H 12 pz Ryd( 2p) 0.00023 1.81972 220 C 13 S Cor( 1S) 1.99929 -10.24723 221 C 13 S Val( 2S) 1.09221 -0.45112 222 C 13 S Ryd( 4S) 0.00070 1.14009 223 C 13 S Ryd( 3S) 0.00006 0.59581 224 C 13 S Ryd( 5S) 0.00000 23.18388 225 C 13 px Val( 2p) 1.18597 -0.29039 226 C 13 px Ryd( 4p) 0.00225 0.54851 227 C 13 px Ryd( 3p) 0.00007 0.31537 228 C 13 px Ryd( 5p) 0.00004 2.85765 229 C 13 py Val( 2p) 1.12312 -0.28522 230 C 13 py Ryd( 4p) 0.00215 0.55954 231 C 13 py Ryd( 3p) 0.00013 0.31443 232 C 13 py Ryd( 5p) 0.00003 2.84581 233 C 13 pz Val( 2p) 0.91939 -0.27211 234 C 13 pz Ryd( 4p) 0.00248 0.51502 235 C 13 pz Ryd( 3p) 0.00015 0.29372 236 C 13 pz Ryd( 5p) 0.00006 2.83796 237 C 13 dxy Ryd( 3d) 0.00131 1.32101 238 C 13 dxy Ryd( 4d) 0.00010 2.93790 239 C 13 dxz Ryd( 3d) 0.00107 1.36188 240 C 13 dxz Ryd( 4d) 0.00019 2.96727 241 C 13 dyz Ryd( 3d) 0.00161 1.46749 242 C 13 dyz Ryd( 4d) 0.00011 3.11215 243 C 13 dx2y2 Ryd( 3d) 0.00169 1.45216 244 C 13 dx2y2 Ryd( 4d) 0.00005 3.15244 245 C 13 dz2 Ryd( 3d) 0.00117 1.48464 246 C 13 dz2 Ryd( 4d) 0.00015 3.14776 247 H 14 S Val( 1S) 0.76897 -0.13096 248 H 14 S Ryd( 2S) 0.00025 0.74321 249 H 14 S Ryd( 3S) 0.00017 1.77565 250 H 14 px Ryd( 2p) 0.00012 1.93122 251 H 14 py Ryd( 2p) 0.00013 2.05761 252 H 14 pz Ryd( 2p) 0.00024 2.59381 253 H 15 S Val( 1S) 0.77495 -0.13437 254 H 15 S Ryd( 2S) 0.00042 0.79261 255 H 15 S Ryd( 3S) 0.00020 1.71834 256 H 15 px Ryd( 2p) 0.00028 2.73266 257 H 15 py Ryd( 2p) 0.00014 1.89104 258 H 15 pz Ryd( 2p) 0.00013 1.96551 259 H 16 S Val( 1S) 0.77868 -0.13993 260 H 16 S Ryd( 2S) 0.00043 0.49823 261 H 16 S Ryd( 3S) 0.00023 1.94608 262 H 16 px Ryd( 2p) 0.00011 1.94500 263 H 16 py Ryd( 2p) 0.00026 2.65887 264 H 16 pz Ryd( 2p) 0.00011 1.96427 265 C 17 S Cor( 1S) 1.99929 -10.24723 266 C 17 S Val( 2S) 1.09221 -0.45112 267 C 17 S Ryd( 4S) 0.00070 1.14009 268 C 17 S Ryd( 3S) 0.00006 0.59581 269 C 17 S Ryd( 5S) 0.00000 23.18388 270 C 17 px Val( 2p) 1.18597 -0.29039 271 C 17 px Ryd( 4p) 0.00225 0.54851 272 C 17 px Ryd( 3p) 0.00007 0.31537 273 C 17 px Ryd( 5p) 0.00004 2.85765 274 C 17 py Val( 2p) 1.12312 -0.28522 275 C 17 py Ryd( 4p) 0.00215 0.55954 276 C 17 py Ryd( 3p) 0.00013 0.31443 277 C 17 py Ryd( 5p) 0.00003 2.84581 278 C 17 pz Val( 2p) 0.91939 -0.27211 279 C 17 pz Ryd( 4p) 0.00248 0.51502 280 C 17 pz Ryd( 3p) 0.00015 0.29372 281 C 17 pz Ryd( 5p) 0.00006 2.83796 282 C 17 dxy Ryd( 3d) 0.00131 1.32101 283 C 17 dxy Ryd( 4d) 0.00010 2.93790 284 C 17 dxz Ryd( 3d) 0.00107 1.36188 285 C 17 dxz Ryd( 4d) 0.00019 2.96727 286 C 17 dyz Ryd( 3d) 0.00161 1.46749 287 C 17 dyz Ryd( 4d) 0.00011 3.11215 288 C 17 dx2y2 Ryd( 3d) 0.00169 1.45216 289 C 17 dx2y2 Ryd( 4d) 0.00005 3.15244 290 C 17 dz2 Ryd( 3d) 0.00117 1.48464 291 C 17 dz2 Ryd( 4d) 0.00015 3.14776 292 H 18 S Val( 1S) 0.76897 -0.13096 293 H 18 S Ryd( 2S) 0.00025 0.74321 294 H 18 S Ryd( 3S) 0.00017 1.77565 295 H 18 px Ryd( 2p) 0.00012 1.93122 296 H 18 py Ryd( 2p) 0.00013 2.05761 297 H 18 pz Ryd( 2p) 0.00024 2.59381 298 H 19 S Val( 1S) 0.77868 -0.13993 299 H 19 S Ryd( 2S) 0.00043 0.49823 300 H 19 S Ryd( 3S) 0.00023 1.94608 301 H 19 px Ryd( 2p) 0.00011 1.94500 302 H 19 py Ryd( 2p) 0.00026 2.65887 303 H 19 pz Ryd( 2p) 0.00011 1.96427 304 H 20 S Val( 1S) 0.77495 -0.13437 305 H 20 S Ryd( 2S) 0.00042 0.79261 306 H 20 S Ryd( 3S) 0.00020 1.71834 307 H 20 px Ryd( 2p) 0.00028 2.73266 308 H 20 py Ryd( 2p) 0.00014 1.89104 309 H 20 pz Ryd( 2p) 0.00013 1.96551 310 C 21 S Cor( 1S) 1.99930 -10.24774 311 C 21 S Val( 2S) 1.08798 -0.45068 312 C 21 S Ryd( 4S) 0.00080 1.17936 313 C 21 S Ryd( 3S) 0.00007 0.64859 314 C 21 S Ryd( 5S) 0.00000 23.08919 315 C 21 px Val( 2p) 0.77204 -0.26177 316 C 21 px Ryd( 4p) 0.00275 0.49350 317 C 21 px Ryd( 3p) 0.00023 0.20184 318 C 21 px Ryd( 5p) 0.00008 2.97197 319 C 21 py Val( 2p) 1.23501 -0.29726 320 C 21 py Ryd( 4p) 0.00283 0.63150 321 C 21 py Ryd( 3p) 0.00008 0.30170 322 C 21 py Ryd( 5p) 0.00003 2.98718 323 C 21 pz Val( 2p) 1.23823 -0.29694 324 C 21 pz Ryd( 4p) 0.00239 0.52005 325 C 21 pz Ryd( 3p) 0.00005 0.24875 326 C 21 pz Ryd( 5p) 0.00002 2.93699 327 C 21 dxy Ryd( 3d) 0.00025 1.34643 328 C 21 dxy Ryd( 4d) 0.00024 2.95998 329 C 21 dxz Ryd( 3d) 0.00038 1.33996 330 C 21 dxz Ryd( 4d) 0.00021 2.99378 331 C 21 dyz Ryd( 3d) 0.00172 1.32593 332 C 21 dyz Ryd( 4d) 0.00004 2.97863 333 C 21 dx2y2 Ryd( 3d) 0.00237 1.56225 334 C 21 dx2y2 Ryd( 4d) 0.00005 3.26648 335 C 21 dz2 Ryd( 3d) 0.00226 1.42997 336 C 21 dz2 Ryd( 4d) 0.00005 3.12636 337 H 22 S Val( 1S) 0.77045 -0.13519 338 H 22 S Ryd( 2S) 0.00046 0.73973 339 H 22 S Ryd( 3S) 0.00020 1.79393 340 H 22 px Ryd( 2p) 0.00016 2.21854 341 H 22 py Ryd( 2p) 0.00014 1.99514 342 H 22 pz Ryd( 2p) 0.00019 2.42285 343 H 23 S Val( 1S) 0.77045 -0.13519 344 H 23 S Ryd( 2S) 0.00046 0.73973 345 H 23 S Ryd( 3S) 0.00020 1.79393 346 H 23 px Ryd( 2p) 0.00016 2.21854 347 H 23 py Ryd( 2p) 0.00014 1.99514 348 H 23 pz Ryd( 2p) 0.00019 2.42285 349 H 24 S Val( 1S) 0.77338 -0.13697 350 H 24 S Ryd( 2S) 0.00035 0.43629 351 H 24 S Ryd( 3S) 0.00025 2.04688 352 H 24 px Ryd( 2p) 0.00013 2.16357 353 H 24 py Ryd( 2p) 0.00022 2.64327 354 H 24 pz Ryd( 2p) 0.00013 1.80241 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 7 WARNING: Population inversion found on atom N 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 13 Population inversion found on atom C 17 Population inversion found on atom C 21 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.34184 1.99946 5.33051 0.01187 7.34184 C 2 0.13544 1.99885 3.84107 0.02464 5.86456 C 3 -0.22794 1.99900 4.21130 0.01764 6.22794 C 4 -0.16177 1.99916 4.14331 0.01930 6.16177 C 5 -0.16382 1.99915 4.14587 0.01881 6.16382 C 6 -0.16119 1.99916 4.14292 0.01911 6.16119 C 7 -0.22742 1.99899 4.21119 0.01724 6.22742 H 8 0.22656 0.00000 0.77217 0.00127 0.77344 H 9 0.23040 0.00000 0.76845 0.00115 0.76960 H 10 0.23134 0.00000 0.76757 0.00109 0.76866 H 11 0.23067 0.00000 0.76817 0.00116 0.76933 H 12 0.21952 0.00000 0.77924 0.00124 0.78048 C 13 -0.33557 1.99929 4.32071 0.01557 6.33557 H 14 0.23012 0.00000 0.76897 0.00091 0.76988 H 15 0.22388 0.00000 0.77495 0.00117 0.77612 H 16 0.22018 0.00000 0.77868 0.00114 0.77982 C 17 -0.33557 1.99929 4.32071 0.01557 6.33557 H 18 0.23012 0.00000 0.76897 0.00091 0.76988 H 19 0.22018 0.00000 0.77868 0.00114 0.77982 H 20 0.22388 0.00000 0.77495 0.00117 0.77612 C 21 -0.34951 1.99930 4.33327 0.01693 6.34951 H 22 0.22839 0.00000 0.77045 0.00116 0.77161 H 23 0.22839 0.00000 0.77045 0.00116 0.77161 H 24 0.22554 0.00000 0.77338 0.00108 0.77446 ======================================================================= * Total * 1.00000 19.99164 53.81593 0.19243 74.00000 Natural Population -------------------------------------------------------- Core 19.99164 ( 99.9582% of 20) Valence 53.81593 ( 99.6591% of 54) Natural Minimal Basis 73.80757 ( 99.7400% of 74) Natural Rydberg Basis 0.19243 ( 0.2600% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.26)2p( 4.07)3d( 0.01) C 2 [core]2S( 0.84)2p( 3.00)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.27)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.19)4p( 0.01) C 5 [core]2S( 0.96)2p( 3.19)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.19)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.27)4p( 0.01) H 8 1S( 0.77) H 9 1S( 0.77) H 10 1S( 0.77) H 11 1S( 0.77) H 12 1S( 0.78) C 13 [core]2S( 1.09)2p( 3.23)3d( 0.01)4p( 0.01) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.78) C 17 [core]2S( 1.09)2p( 3.23)3d( 0.01)4p( 0.01) H 18 1S( 0.77) H 19 1S( 0.78) H 20 1S( 0.77) C 21 [core]2S( 1.09)2p( 3.25)3d( 0.01)4p( 0.01) H 22 1S( 0.77) H 23 1S( 0.77) H 24 1S( 0.77) 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 70.68663 3.31337 10 24 0 3 3 3 0.45 2(2) 1.90 70.68663 3.31337 10 24 0 3 3 3 0.45 3(1) 1.80 70.68663 3.31337 10 24 0 3 3 3 0.45 4(2) 1.80 70.68663 3.31337 10 24 0 3 3 3 0.45 5(1) 1.70 71.23192 2.76808 10 25 0 2 2 3 0.45 6(2) 1.70 71.23192 2.76808 10 25 0 2 2 3 0.45 7(1) 1.60 72.56939 1.43061 10 27 0 0 0 3 0.42 8(2) 1.60 72.51079 1.48921 10 27 0 0 0 3 0.45 9(3) 1.60 72.56939 1.43061 10 27 0 0 0 3 0.42 10(1) 1.50 72.56939 1.43061 10 27 0 0 0 3 0.42 11(2) 1.50 72.51079 1.48921 10 27 0 0 0 3 0.45 12(3) 1.50 72.56939 1.43061 10 27 0 0 0 3 0.42 13(1) 1.60 72.56939 1.43061 10 27 0 0 0 3 0.42 ----------------------------------------------------------------------------- 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 7 -------------------------------------------------------- Core 19.99163 ( 99.958% of 20) Valence Lewis 52.57776 ( 97.366% of 54) ================== ============================ Total Lewis 72.56939 ( 98.067% of 74) ----------------------------------------------------- Valence non-Lewis 1.31239 ( 1.773% of 74) Rydberg non-Lewis 0.11822 ( 0.160% of 74) ================== ============================ Total non-Lewis 1.43061 ( 1.933% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98112) BD ( 1) N 1 - C 2 ( 66.50%) 0.8155* N 1 s( 27.38%)p 2.65( 72.53%)d 0.00( 0.09%) -0.0000 0.5232 0.0034 0.0021 -0.0004 -0.2677 -0.0030 0.0016 -0.0003 0.8085 0.0050 -0.0036 -0.0019 -0.0000 -0.0000 0.0000 0.0000 -0.0151 0.0019 0.0000 -0.0000 0.0000 -0.0000 -0.0201 0.0029 -0.0150 0.0021 ( 33.50%) 0.5788* C 2 s( 23.33%)p 3.28( 76.58%)d 0.00( 0.09%) -0.0001 0.4829 -0.0013 0.0088 -0.0004 0.3023 -0.0108 -0.0004 -0.0002 -0.8211 0.0084 0.0001 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0121 -0.0111 0.0000 0.0000 0.0000 0.0000 -0.0175 -0.0119 -0.0112 -0.0074 2. (1.98126) BD ( 1) N 1 - C 13 ( 66.98%) 0.8184* N 1 s( 23.97%)p 3.17( 75.96%)d 0.00( 0.07%) -0.0000 0.4896 -0.0008 -0.0009 0.0001 -0.2967 -0.0030 0.0012 -0.0006 -0.4148 0.0025 -0.0020 0.0003 0.7067 -0.0032 0.0014 0.0007 0.0060 0.0006 -0.0125 0.0012 -0.0189 0.0022 -0.0019 -0.0003 0.0131 -0.0011 ( 33.02%) 0.5746* C 13 s( 21.64%)p 3.61( 78.15%)d 0.01( 0.22%) 0.0002 0.4650 0.0108 0.0032 0.0005 0.2860 -0.0125 -0.0028 0.0002 0.4171 -0.0143 -0.0056 0.0005 -0.7240 0.0321 0.0083 -0.0015 0.0121 0.0014 -0.0224 -0.0015 -0.0309 -0.0028 -0.0049 -0.0003 0.0228 0.0028 3. (1.98126) BD ( 1) N 1 - C 17 ( 66.98%) 0.8184* N 1 s( 23.97%)p 3.17( 75.96%)d 0.00( 0.07%) -0.0000 0.4896 -0.0008 -0.0009 0.0001 -0.2967 -0.0030 0.0012 -0.0006 -0.4148 0.0025 -0.0020 0.0003 -0.7067 0.0032 -0.0014 -0.0007 0.0060 0.0006 0.0125 -0.0012 0.0189 -0.0022 -0.0019 -0.0003 0.0131 -0.0011 ( 33.02%) 0.5746* C 17 s( 21.64%)p 3.61( 78.15%)d 0.01( 0.22%) 0.0002 0.4650 0.0108 0.0032 0.0005 0.2860 -0.0125 -0.0028 0.0002 0.4171 -0.0143 -0.0056 0.0005 0.7240 -0.0321 -0.0083 0.0015 0.0121 0.0014 0.0224 0.0015 0.0309 0.0028 -0.0049 -0.0003 0.0228 0.0028 4. (1.98460) BD ( 1) N 1 - C 21 ( 66.74%) 0.8169* N 1 s( 24.67%)p 3.05( 75.26%)d 0.00( 0.07%) -0.0000 0.4967 -0.0013 -0.0013 0.0000 0.8668 0.0037 0.0010 0.0013 -0.0342 0.0035 -0.0020 -0.0005 0.0000 -0.0000 0.0000 0.0000 -0.0017 -0.0007 -0.0000 -0.0000 0.0000 -0.0000 0.0224 -0.0012 -0.0132 0.0011 ( 33.26%) 0.5767* C 21 s( 21.85%)p 3.57( 77.94%)d 0.01( 0.22%) 0.0002 0.4672 0.0122 0.0035 0.0005 -0.8790 0.0403 0.0113 -0.0015 0.0707 -0.0002 -0.0015 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0054 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0389 0.0045 -0.0245 -0.0018 5. (1.97310) BD ( 1) C 2 - C 3 ( 50.91%) 0.7135* C 2 s( 37.87%)p 1.64( 62.06%)d 0.00( 0.07%) 0.0000 -0.6154 -0.0014 0.0032 0.0002 0.7843 -0.0009 -0.0016 0.0030 -0.0730 -0.0047 -0.0065 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0018 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.0132 0.0199 -0.0041 ( 49.09%) 0.7006* C 3 s( 35.11%)p 1.84( 64.76%)d 0.00( 0.14%) -0.0001 -0.5924 -0.0093 0.0006 -0.0004 -0.7873 0.0029 0.0085 -0.0014 0.1649 -0.0233 -0.0004 -0.0026 -0.0000 0.0000 -0.0000 0.0000 0.0039 0.0043 0.0000 -0.0000 -0.0000 0.0000 -0.0197 -0.0092 0.0288 -0.0040 6. (1.97433) BD ( 1) C 2 - C 7 ( 50.97%) 0.7139* C 2 s( 38.69%)p 1.58( 61.24%)d 0.00( 0.07%) -0.0001 0.6220 0.0052 -0.0017 0.0003 0.5411 -0.0101 -0.0049 0.0010 0.5651 0.0061 0.0042 0.0027 0.0000 0.0000 0.0000 0.0000 0.0115 0.0134 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0007 -0.0197 0.0039 ( 49.03%) 0.7002* C 7 s( 35.09%)p 1.85( 64.77%)d 0.00( 0.13%) 0.0001 0.5923 0.0100 -0.0003 0.0008 -0.4763 -0.0147 0.0065 -0.0037 -0.6482 0.0200 0.0067 0.0015 0.0000 0.0000 0.0000 0.0000 0.0197 0.0099 0.0000 0.0000 0.0000 0.0000 -0.0017 -0.0036 -0.0285 0.0039 7. (1.72194) BD ( 2) C 2 - C 7 ( 53.99%) 0.7348* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9998 0.0148 0.0019 0.0007 0.0000 0.0000 0.0042 0.0042 0.0098 0.0064 0.0000 0.0000 0.0000 0.0000 ( 46.01%) 0.6783* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9997 -0.0031 0.0072 0.0032 -0.0000 0.0000 -0.0157 -0.0054 -0.0126 -0.0006 0.0000 0.0000 0.0000 -0.0000 8. (1.97252) BD ( 1) C 3 - C 4 ( 51.25%) 0.7159* C 3 s( 36.32%)p 1.75( 63.59%)d 0.00( 0.09%) -0.0001 0.6025 0.0141 -0.0013 -0.0002 -0.2994 0.0417 -0.0022 0.0007 0.7378 0.0018 -0.0078 0.0015 0.0000 -0.0000 0.0000 -0.0000 -0.0028 -0.0090 -0.0000 0.0000 0.0000 -0.0000 -0.0152 -0.0075 -0.0235 0.0018 ( 48.75%) 0.6982* C 4 s( 35.21%)p 1.84( 64.67%)d 0.00( 0.12%) 0.0001 0.5933 -0.0119 0.0000 0.0003 0.2649 0.0330 -0.0079 0.0028 -0.7579 0.0292 0.0095 -0.0011 0.0000 0.0000 -0.0000 -0.0000 -0.0174 -0.0052 0.0000 0.0000 0.0000 -0.0000 -0.0099 -0.0092 -0.0256 0.0042 9. (1.65791) BD ( 2) C 3 - C 4 ( 51.97%) 0.7209* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9996 0.0130 0.0154 0.0016 0.0000 0.0000 0.0099 -0.0039 0.0116 0.0078 -0.0000 0.0000 0.0000 -0.0000 ( 48.03%) 0.6930* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9997 0.0068 0.0133 0.0016 0.0000 -0.0000 0.0165 0.0022 -0.0098 -0.0051 -0.0000 0.0000 0.0000 0.0000 10. (1.97462) BD ( 1) C 3 - H 12 ( 60.95%) 0.7807* C 3 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) 0.0004 -0.5326 0.0194 -0.0016 0.0003 0.5369 -0.0060 0.0027 -0.0018 0.6531 0.0205 -0.0019 -0.0012 -0.0000 0.0000 -0.0000 0.0000 -0.0122 -0.0114 0.0000 -0.0000 -0.0000 0.0000 0.0090 -0.0009 0.0132 0.0005 ( 39.05%) 0.6249* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0006 -0.0142 -0.0139 0.0000 11. (1.97951) BD ( 1) C 4 - C 5 ( 50.29%) 0.7091* C 4 s( 35.80%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0001 0.5982 -0.0103 -0.0016 -0.0001 0.4827 0.0227 -0.0104 0.0024 0.6371 -0.0389 -0.0054 -0.0007 0.0000 0.0000 -0.0000 -0.0000 0.0184 0.0092 0.0000 0.0000 0.0000 -0.0000 0.0028 -0.0038 -0.0244 0.0039 ( 49.71%) 0.7051* C 5 s( 35.25%)p 1.83( 64.63%)d 0.00( 0.11%) 0.0000 0.5936 -0.0106 -0.0010 0.0001 -0.5247 0.0423 0.0041 0.0012 -0.6074 -0.0126 0.0118 -0.0007 0.0000 0.0000 -0.0000 -0.0000 0.0175 0.0095 0.0000 0.0000 -0.0000 0.0000 -0.0098 0.0002 -0.0247 0.0050 12. (1.97772) BD ( 1) C 4 - H 11 ( 61.54%) 0.7845* C 4 s( 28.85%)p 2.46( 71.11%)d 0.00( 0.05%) 0.0004 -0.5368 -0.0179 -0.0015 0.0002 0.8333 0.0180 0.0041 -0.0021 -0.1279 -0.0007 -0.0005 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0020 0.0040 -0.0000 -0.0000 -0.0000 0.0000 -0.0164 -0.0091 0.0088 0.0023 ( 38.46%) 0.6202* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0009 -0.0204 0.0030 0.0000 13. (1.97987) BD ( 1) C 5 - C 6 ( 49.76%) 0.7054* C 5 s( 35.46%)p 1.82( 64.43%)d 0.00( 0.11%) 0.0000 0.5954 -0.0112 -0.0011 -0.0000 0.7945 -0.0234 -0.0110 -0.0002 -0.1047 -0.0377 0.0058 -0.0012 0.0000 0.0000 -0.0000 -0.0000 -0.0119 -0.0009 0.0000 0.0000 -0.0000 0.0000 0.0162 0.0094 -0.0248 0.0050 ( 50.24%) 0.7088* C 6 s( 36.01%)p 1.77( 63.89%)d 0.00( 0.11%) 0.0001 0.5999 -0.0115 -0.0021 -0.0004 -0.7832 0.0097 0.0109 -0.0012 0.1525 -0.0440 0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0187 0.0089 -0.0244 0.0040 14. (1.62675) BD ( 2) C 5 - C 6 ( 49.49%) 0.7035* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0131 0.0127 0.0034 0.0000 0.0000 0.0130 0.0040 -0.0178 0.0017 0.0000 0.0000 0.0000 0.0000 ( 50.51%) 0.7107* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0141 0.0124 0.0019 0.0000 0.0000 -0.0163 -0.0045 -0.0121 0.0018 0.0000 0.0000 0.0000 0.0000 15. (1.97806) BD ( 1) C 5 - H 10 ( 61.58%) 0.7847* C 5 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.05%) -0.0004 0.5396 0.0177 0.0018 -0.0000 -0.3002 -0.0064 -0.0017 0.0005 0.7859 0.0166 0.0049 -0.0013 0.0000 0.0000 -0.0000 -0.0000 -0.0116 -0.0059 0.0000 0.0000 -0.0000 0.0000 -0.0129 -0.0066 -0.0084 -0.0025 ( 38.42%) 0.6198* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0008 0.0072 -0.0190 0.0000 16. (1.97165) BD ( 1) C 6 - C 7 ( 48.67%) 0.6976* C 6 s( 34.99%)p 1.85( 64.89%)d 0.00( 0.12%) 0.0001 0.5915 -0.0102 0.0000 0.0006 0.3085 -0.0436 -0.0006 -0.0010 -0.7428 -0.0007 0.0122 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0081 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.0059 -0.0258 0.0044 ( 51.33%) 0.7165* C 7 s( 35.99%)p 1.78( 63.92%)d 0.00( 0.09%) -0.0001 0.5997 0.0132 -0.0010 -0.0004 -0.2738 -0.0322 0.0070 -0.0018 0.7499 -0.0271 -0.0048 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.0091 -0.0237 0.0025 17. (1.97756) BD ( 1) C 6 - H 9 ( 61.52%) 0.7843* C 6 s( 28.85%)p 2.46( 71.10%)d 0.00( 0.05%) -0.0004 0.5369 0.0175 0.0019 -0.0001 0.5372 0.0129 0.0027 -0.0016 0.6497 0.0120 0.0033 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0167 0.0093 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0028 -0.0087 -0.0024 ( 38.48%) 0.6203* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0008 -0.0130 -0.0158 0.0000 18. (1.97352) BD ( 1) C 7 - H 8 ( 61.28%) 0.7828* C 7 s( 28.76%)p 2.48( 71.19%)d 0.00( 0.05%) -0.0003 0.5359 -0.0189 0.0009 -0.0004 0.8343 0.0100 -0.0003 -0.0016 -0.1242 -0.0166 0.0014 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0099 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0110 0.0114 -0.0127 -0.0010 ( 38.72%) 0.6223* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0006 -0.0198 0.0010 0.0000 19. (1.99015) BD ( 1) C 13 - H 14 ( 61.48%) 0.7841* C 13 s( 26.18%)p 2.82( 73.69%)d 0.01( 0.13%) -0.0001 0.5116 -0.0019 -0.0003 -0.0001 0.2960 0.0133 -0.0005 0.0000 0.4214 0.0172 -0.0020 0.0002 0.6864 -0.0076 0.0030 -0.0001 0.0161 -0.0024 0.0180 0.0009 0.0256 0.0019 -0.0051 0.0002 0.0066 0.0035 ( 38.52%) 0.6206* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0000 0.0003 -0.0033 -0.0061 -0.0156 20. (1.99031) BD ( 1) C 13 - H 15 ( 61.20%) 0.7823* C 13 s( 26.34%)p 2.79( 73.53%)d 0.00( 0.13%) 0.0000 -0.5133 0.0009 -0.0005 0.0001 0.8570 0.0068 0.0018 -0.0001 0.0018 -0.0112 0.0023 -0.0005 0.0120 0.0200 -0.0033 0.0006 0.0051 -0.0014 -0.0113 0.0033 0.0007 -0.0017 -0.0292 -0.0023 0.0167 0.0021 ( 38.80%) 0.6229* H 15 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0003 -0.0175 -0.0018 0.0043 21. (1.98966) BD ( 1) C 13 - H 16 ( 61.02%) 0.7811* C 13 s( 25.82%)p 2.87( 74.03%)d 0.01( 0.14%) 0.0001 -0.5082 0.0014 0.0021 0.0001 -0.3063 -0.0133 0.0012 -0.0004 0.8035 0.0015 0.0040 -0.0007 0.0176 0.0196 -0.0038 0.0010 0.0246 -0.0005 0.0067 -0.0040 -0.0103 0.0021 0.0192 0.0021 0.0165 0.0023 ( 38.98%) 0.6244* H 16 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0005 -0.0004 0.0036 -0.0166 0.0037 22. (1.99015) BD ( 1) C 17 - H 18 ( 61.48%) 0.7841* C 17 s( 26.18%)p 2.82( 73.69%)d 0.01( 0.13%) -0.0001 0.5116 -0.0019 -0.0003 -0.0001 0.2960 0.0133 -0.0005 0.0000 0.4214 0.0172 -0.0020 0.0002 -0.6864 0.0076 -0.0030 0.0001 0.0161 -0.0024 -0.0180 -0.0009 -0.0256 -0.0019 -0.0051 0.0002 0.0066 0.0035 ( 38.52%) 0.6206* H 18 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0000 0.0003 -0.0033 -0.0061 0.0156 23. (1.98966) BD ( 1) C 17 - H 19 ( 61.02%) 0.7811* C 17 s( 25.82%)p 2.87( 74.03%)d 0.01( 0.14%) 0.0001 -0.5082 0.0014 0.0021 0.0001 -0.3063 -0.0133 0.0012 -0.0004 0.8035 0.0015 0.0040 -0.0007 -0.0176 -0.0196 0.0038 -0.0010 0.0246 -0.0005 -0.0067 0.0040 0.0103 -0.0021 0.0192 0.0021 0.0165 0.0023 ( 38.98%) 0.6244* H 19 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0005 -0.0004 0.0036 -0.0166 -0.0037 24. (1.99031) BD ( 1) C 17 - H 20 ( 61.20%) 0.7823* C 17 s( 26.34%)p 2.79( 73.53%)d 0.00( 0.13%) 0.0000 -0.5133 0.0009 -0.0005 0.0001 0.8570 0.0068 0.0018 -0.0001 0.0018 -0.0112 0.0023 -0.0005 -0.0120 -0.0200 0.0033 -0.0006 0.0051 -0.0014 0.0113 -0.0033 -0.0007 0.0017 -0.0292 -0.0023 0.0167 0.0021 ( 38.80%) 0.6229* H 20 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0003 -0.0175 -0.0018 -0.0043 25. (1.99051) BD ( 1) C 21 - H 22 ( 61.44%) 0.7839* C 21 s( 26.21%)p 2.81( 73.66%)d 0.01( 0.13%) -0.0001 0.5119 -0.0026 -0.0001 -0.0002 0.3011 -0.0185 0.0040 -0.0005 0.3823 0.0114 -0.0003 0.0003 -0.7065 -0.0101 -0.0009 -0.0001 0.0055 0.0020 -0.0097 -0.0039 -0.0254 0.0003 -0.0070 0.0000 0.0224 0.0002 ( 38.56%) 0.6209* H 22 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0003 0.0003 -0.0096 -0.0059 0.0127 26. (1.99051) BD ( 1) C 21 - H 23 ( 61.44%) 0.7839* C 21 s( 26.21%)p 2.81( 73.66%)d 0.01( 0.13%) -0.0001 0.5119 -0.0026 -0.0001 -0.0002 0.3011 -0.0185 0.0040 -0.0005 0.3823 0.0114 -0.0003 0.0003 0.7065 0.0101 0.0009 0.0001 0.0055 0.0020 0.0097 0.0039 0.0254 -0.0003 -0.0070 0.0000 0.0224 0.0002 ( 38.56%) 0.6209* H 23 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0003 0.0003 -0.0096 -0.0059 -0.0127 27. (1.98919) BD ( 1) C 21 - H 24 ( 61.26%) 0.7827* C 21 s( 25.72%)p 2.88( 74.14%)d 0.01( 0.14%) 0.0001 -0.5071 0.0001 0.0020 -0.0001 -0.2004 0.0216 -0.0048 0.0009 0.8370 0.0145 0.0016 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0027 0.0051 -0.0000 0.0000 0.0000 -0.0000 0.0315 0.0011 0.0193 -0.0014 ( 38.74%) 0.6224* H 24 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0005 0.0081 -0.0146 0.0000 28. (1.99946) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 29. (1.99885) 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 30. (1.99900) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 31. (1.99916) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0004 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 32. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 33. (1.99916) CR ( 1) C 6 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 34. (1.99899) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 35. (1.99928) CR ( 1) C 13 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 -0.0001 0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 36. (1.99928) CR ( 1) C 17 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 -0.0001 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 37. (1.99930) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 38. (0.00296) RY*( 1) N 1 s( 0.51%)p99.99( 94.32%)d10.19( 5.18%) 0.0000 0.0004 0.0703 -0.0116 0.0021 0.0099 -0.9035 -0.0797 -0.0009 0.0030 -0.3462 0.0217 -0.0033 0.0000 -0.0000 -0.0000 -0.0000 0.0947 0.0730 -0.0000 0.0000 -0.0000 0.0000 -0.1089 -0.0904 0.1133 0.0677 39. (0.00083) RY*( 2) N 1 s( 8.17%)p 5.70( 46.61%)d 5.53( 45.22%) 0.0000 0.0060 0.2684 0.0982 -0.0009 -0.0000 0.1342 0.0445 0.0030 0.0202 -0.1344 0.6421 -0.1236 0.0000 -0.0000 0.0000 0.0000 0.2439 -0.0433 -0.0000 -0.0000 0.0000 -0.0000 0.3044 0.0734 0.5354 0.0786 40. (0.00078) RY*( 3) N 1 s( 0.00%)p 1.00( 34.51%)d 1.90( 65.49%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0210 0.4876 -0.3241 0.0430 0.0000 -0.0000 -0.3631 -0.2641 -0.6724 -0.0347 0.0000 -0.0000 0.0000 -0.0000 41. (0.00074) RY*( 4) N 1 s( 0.00%)p 1.00( 37.16%)d 1.69( 62.84%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0172 0.5690 -0.2101 -0.0582 0.0000 -0.0000 -0.2902 -0.1454 0.7198 0.0708 -0.0000 0.0000 -0.0000 0.0000 42. (0.00067) RY*( 5) N 1 s( 18.98%)p 2.00( 37.94%)d 2.27( 43.07%) -0.0000 -0.0037 0.4286 -0.0766 0.0168 0.0150 -0.1212 0.0950 -0.0576 -0.0141 0.4928 0.3134 0.1047 -0.0000 0.0000 -0.0000 -0.0000 -0.2843 -0.2009 0.0000 -0.0000 0.0000 -0.0000 -0.5484 -0.0795 0.0242 0.0438 43. (0.00051) RY*( 6) N 1 s( 7.93%)p 6.13( 48.59%)d 5.49( 43.49%) -0.0000 0.0001 0.2621 0.1027 0.0034 -0.0152 -0.1095 -0.5837 0.0768 -0.0045 0.2685 0.2340 0.0112 -0.0000 0.0000 -0.0000 0.0000 0.0235 0.2255 0.0000 -0.0000 0.0000 -0.0000 0.3692 -0.1138 -0.4434 -0.1940 44. (0.00028) RY*( 7) N 1 s( 0.00%)p 1.00( 47.56%)d 1.10( 52.44%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0120 0.6158 0.2986 -0.0841 0.0000 -0.0000 0.6500 0.1304 -0.0910 -0.2768 -0.0000 0.0000 -0.0000 0.0000 45. (0.00025) RY*( 8) N 1 s( 9.20%)p 7.39( 68.01%)d 2.48( 22.79%) 0.0000 -0.0060 -0.0998 0.2861 -0.0138 -0.0050 -0.2889 0.2997 0.1614 0.0099 0.6248 -0.2642 -0.1432 -0.0000 0.0000 -0.0000 -0.0000 0.0214 -0.0411 0.0000 -0.0000 0.0000 -0.0000 0.3935 -0.0743 0.2496 0.0561 46. (0.00022) RY*( 9) N 1 s( 4.30%)p 1.29( 5.56%)d20.98( 90.14%) 0.0000 0.0003 -0.0889 0.1873 -0.0004 0.0112 0.0322 0.0386 -0.0791 0.0055 0.1993 0.0141 -0.0821 -0.0000 0.0000 -0.0000 -0.0000 0.7896 0.1834 0.0000 0.0000 -0.0000 0.0000 -0.4173 0.0094 -0.0577 -0.2584 47. (0.00015) RY*(10) N 1 s( 0.00%)p 1.00( 75.01%)d 0.33( 24.99%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.1583 0.8173 0.2385 -0.0000 0.0000 -0.3286 -0.1179 -0.0581 0.3531 0.0000 -0.0000 -0.0000 -0.0000 48. (0.00013) RY*(11) N 1 s( 4.63%)p12.99( 60.08%)d 7.63( 35.29%) 0.0000 0.0005 -0.0597 0.2058 0.0191 0.0128 0.0804 -0.6812 -0.1340 0.0058 0.0627 -0.2872 -0.1604 -0.0000 0.0000 -0.0000 0.0000 -0.1257 -0.1399 0.0000 -0.0000 0.0000 -0.0000 -0.2049 0.0299 0.5201 -0.0644 49. (0.00009) RY*(12) N 1 s( 37.52%)p 0.45( 16.72%)d 1.22( 45.76%) 50. (0.00007) RY*(13) N 1 s( 32.75%)p 0.94( 30.88%)d 1.11( 36.37%) 51. (0.00005) RY*(14) N 1 s( 0.00%)p 1.00( 13.05%)d 6.67( 86.95%) 52. (0.00005) RY*(15) N 1 s( 18.98%)p 2.01( 38.23%)d 2.25( 42.79%) 53. (0.00003) RY*(16) N 1 s( 26.96%)p 1.93( 52.11%)d 0.78( 20.93%) 54. (0.00002) RY*(17) N 1 s( 8.16%)p 1.47( 12.03%)d 9.79( 79.82%) 55. (0.00001) RY*(18) N 1 s( 0.00%)p 1.00( 81.56%)d 0.23( 18.44%) 56. (0.00001) RY*(19) N 1 s( 24.88%)p 1.70( 42.29%)d 1.32( 32.83%) 57. (0.00000) RY*(20) N 1 s( 8.59%)p 5.23( 44.92%)d 5.41( 46.49%) 58. (0.00001) RY*(21) N 1 s( 0.00%)p 1.00( 11.27%)d 7.88( 88.73%) 59. (0.00000) RY*(22) N 1 s( 88.46%)p 0.02( 1.92%)d 0.11( 9.62%) 60. (0.00578) RY*( 1) C 2 s( 1.04%)p90.69( 94.77%)d 4.01( 4.19%) -0.0000 -0.0037 0.0936 -0.0406 -0.0050 -0.0042 -0.7799 0.0161 0.0323 0.0027 -0.5794 -0.0490 -0.0041 0.0000 -0.0000 -0.0000 -0.0000 -0.0278 -0.1861 0.0000 0.0000 0.0000 0.0000 0.0015 0.0543 -0.0571 0.0167 61. (0.00555) RY*( 2) C 2 s( 13.55%)p 5.84( 79.12%)d 0.54( 7.32%) 0.0000 0.0119 0.3679 0.0041 -0.0045 0.0025 0.5610 0.0591 0.0159 0.0004 -0.6500 -0.2217 -0.0330 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.1169 0.0000 0.0000 0.0000 0.0000 -0.0602 -0.2235 -0.0767 0.0067 62. (0.00360) RY*( 3) C 2 s( 0.00%)p 1.00( 90.38%)d 0.11( 9.62%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.9193 -0.2411 -0.0192 -0.0000 -0.0000 0.1018 -0.0889 -0.0686 0.2707 -0.0000 -0.0000 -0.0000 -0.0000 63. (0.00217) RY*( 4) C 2 s( 40.23%)p 1.43( 57.37%)d 0.06( 2.40%) -0.0000 -0.0031 0.6023 0.1985 -0.0122 -0.0049 -0.1846 0.1951 0.0093 0.0032 0.3698 -0.6037 -0.0122 0.0000 0.0000 0.0000 0.0000 -0.0895 0.0841 0.0000 0.0000 0.0000 0.0000 -0.0513 0.0702 0.0347 0.0135 64. (0.00118) RY*( 5) C 2 s( 5.77%)p 9.07( 52.28%)d 7.28( 41.95%) 0.0000 0.0003 -0.1306 0.2014 -0.0070 0.0074 0.0896 0.6736 -0.2240 0.0049 -0.0003 0.0893 -0.0533 -0.0000 -0.0000 -0.0000 -0.0000 0.2592 -0.4010 -0.0000 -0.0000 -0.0000 -0.0000 -0.2185 0.3753 -0.0517 0.0162 65. (0.00087) RY*( 6) C 2 s( 15.40%)p 0.93( 14.38%)d 4.56( 70.22%) -0.0000 -0.0014 0.3480 0.1796 0.0259 -0.0017 -0.0678 -0.1353 -0.0411 -0.0007 0.1796 0.2917 0.0430 -0.0000 -0.0000 -0.0000 -0.0000 0.4535 -0.4533 -0.0000 -0.0000 -0.0000 -0.0000 0.3643 -0.3687 0.1175 -0.0929 66. (0.00070) RY*( 7) C 2 s( 64.98%)p 0.34( 22.39%)d 0.19( 12.63%) 0.0000 0.0092 -0.4723 0.6530 -0.0132 -0.0029 0.0068 -0.1020 0.0458 0.0016 -0.1537 -0.4249 0.0849 0.0000 0.0000 0.0000 0.0000 0.1892 0.0824 0.0000 0.0000 0.0000 0.0000 0.2348 -0.0775 0.1413 -0.0513 67. (0.00069) RY*( 8) C 2 s( 0.00%)p 1.00( 3.30%)d29.29( 96.70%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.0073 0.1688 0.0660 -0.0000 -0.0000 0.6459 0.5725 0.4336 0.1847 -0.0000 -0.0000 -0.0000 -0.0000 68. (0.00036) RY*( 9) C 2 s( 0.00%)p 1.00( 39.05%)d 1.56( 60.95%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.2409 0.5715 0.0762 -0.0000 -0.0000 -0.4562 -0.1296 0.6199 -0.0180 -0.0000 -0.0000 -0.0000 -0.0000 69. (0.00034) RY*(10) C 2 s( 0.89%)p42.16( 37.68%)d68.72( 61.43%) 0.0000 0.0033 0.0643 0.0301 0.0623 -0.0083 0.0198 -0.5837 -0.1571 0.0030 -0.0021 -0.1037 0.0144 0.0000 0.0000 0.0000 0.0000 0.3468 -0.1337 0.0000 0.0000 0.0000 0.0000 -0.6155 0.2657 0.1619 -0.0193 70. (0.00026) RY*(11) C 2 s( 7.14%)p 3.12( 22.26%)d 9.88( 70.59%) 0.0000 0.0193 0.1560 0.1496 0.1560 0.0006 0.0206 0.1129 -0.1407 0.0068 -0.1364 0.2530 0.3271 -0.0000 -0.0000 -0.0000 -0.0000 -0.3046 0.1281 -0.0000 -0.0000 -0.0000 -0.0000 -0.0169 0.1190 0.7164 -0.2627 71. (0.00012) RY*(12) C 2 s( 29.31%)p 0.76( 22.32%)d 1.65( 48.37%) -0.0000 -0.0166 0.3005 0.4385 0.1011 0.0033 0.0294 -0.0894 0.1352 -0.0153 -0.1046 0.3941 0.1720 -0.0000 -0.0000 -0.0000 -0.0000 0.1089 0.3875 -0.0000 -0.0000 -0.0000 -0.0000 0.0769 0.3582 -0.3829 0.2020 72. (0.00010) RY*(13) C 2 s( 0.00%)p 1.00( 34.49%)d 1.90( 65.51%) 73. (0.00008) RY*(14) C 2 s( 17.21%)p 1.50( 25.74%)d 3.32( 57.05%) 74. (0.00006) RY*(15) C 2 s( 0.00%)p 1.00( 22.74%)d 3.40( 77.26%) 75. (0.00005) RY*(16) C 2 s( 3.10%)p23.27( 72.13%)d 7.99( 24.76%) 76. (0.00005) RY*(17) C 2 s( 4.97%)p 4.52( 22.45%)d14.60( 72.58%) 77. (0.00003) RY*(18) C 2 s( 1.52%)p43.60( 66.19%)d21.27( 32.29%) 78. (0.00000) RY*(19) C 2 s( 94.49%)p 0.01( 1.05%)d 0.05( 4.45%) 79. (0.00001) RY*(20) C 2 s( 0.00%)p 1.00( 31.43%)d 2.18( 68.57%) 80. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 78.62%)d 0.27( 21.38%) 81. (0.00001) RY*(22) C 2 s( 0.50%)p20.15( 9.98%)d99.99( 89.52%) 82. (0.00539) RY*( 1) C 3 s( 0.04%)p99.99( 88.99%)d99.99( 10.97%) -0.0000 0.0157 0.0037 0.0043 -0.0087 0.0139 -0.5071 0.0950 -0.0384 0.0244 -0.7880 0.0198 -0.0150 -0.0000 -0.0000 -0.0000 -0.0000 -0.1038 0.2789 -0.0000 0.0000 -0.0000 -0.0000 0.0544 -0.1058 -0.0764 0.0337 83. (0.00184) RY*( 2) C 3 s( 0.94%)p99.99( 96.41%)d 2.84( 2.65%) -0.0000 -0.0193 0.0947 0.0042 -0.0002 0.0283 0.7772 -0.0851 -0.1280 -0.0163 -0.5582 0.0108 0.1541 -0.0000 -0.0000 -0.0000 -0.0000 0.1340 -0.0748 -0.0000 0.0000 -0.0000 -0.0000 0.0173 0.0469 0.0217 -0.0039 84. (0.00159) RY*( 3) C 3 s( 0.00%)p 1.00( 85.25%)d 0.17( 14.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0161 0.8397 0.3813 0.0419 0.0000 0.0000 -0.3093 -0.1564 0.0364 0.1614 0.0000 0.0000 0.0000 -0.0000 85. (0.00084) RY*( 4) C 3 s( 51.39%)p 0.18( 9.45%)d 0.76( 39.16%) 0.0000 -0.0046 0.7110 0.0862 -0.0303 -0.0089 -0.2201 -0.0536 0.1608 -0.0079 -0.0513 0.1188 0.0212 -0.0000 -0.0000 -0.0000 -0.0000 0.4647 -0.2947 -0.0000 0.0000 -0.0000 -0.0000 -0.1788 0.1762 -0.1307 0.0930 86. (0.00047) RY*( 5) C 3 s( 3.91%)p 7.55( 29.55%)d17.01( 66.54%) -0.0000 -0.0117 0.0599 0.1847 0.0358 -0.0011 0.0824 -0.4054 0.2573 -0.0036 -0.0461 0.1306 -0.1973 0.0000 -0.0000 0.0000 -0.0000 -0.5167 0.1656 -0.0000 -0.0000 -0.0000 0.0000 -0.3261 0.4763 -0.1771 0.0796 87. (0.00042) RY*( 6) C 3 s( 0.00%)p 1.00( 11.43%)d 7.75( 88.57%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0080 -0.2774 0.1513 -0.1199 0.0000 0.0000 -0.2376 -0.3798 0.8206 0.1076 -0.0000 0.0000 -0.0000 -0.0000 88. (0.00023) RY*( 7) C 3 s( 38.06%)p 0.49( 18.84%)d 1.13( 43.10%) 0.0000 0.0026 0.6102 -0.0146 0.0901 -0.0044 0.1430 0.2800 0.0668 -0.0217 0.1291 -0.1519 0.2117 -0.0000 0.0000 -0.0000 0.0000 -0.4397 0.3315 0.0000 0.0000 0.0000 -0.0000 -0.0431 -0.3145 0.1601 -0.0376 89. (0.00011) RY*( 8) C 3 s( 3.78%)p12.58( 47.54%)d12.89( 48.69%) 0.0000 0.0272 0.1261 0.1432 -0.0245 -0.0040 -0.1562 -0.3349 -0.4607 0.0090 0.0296 0.3271 0.1363 0.0000 0.0000 -0.0000 0.0000 -0.0257 0.0673 0.0000 0.0000 0.0000 -0.0000 0.0564 0.1539 0.6113 -0.2848 90. (0.00008) RY*( 9) C 3 s( 4.28%)p 3.77( 16.14%)d18.58( 79.58%) 91. (0.00008) RY*(10) C 3 s( 0.00%)p 1.00( 56.63%)d 0.77( 43.37%) 92. (0.00005) RY*(11) C 3 s( 7.17%)p 5.04( 36.13%)d 7.91( 56.71%) 93. (0.00002) RY*(12) C 3 s( 0.00%)p 1.00( 26.02%)d 2.84( 73.98%) 94. (0.00002) RY*(13) C 3 s( 1.77%)p24.11( 42.67%)d31.39( 55.56%) 95. (0.00002) RY*(14) C 3 s( 4.37%)p16.40( 71.74%)d 5.46( 23.88%) 96. (0.00002) RY*(15) C 3 s( 31.33%)p 1.80( 56.43%)d 0.39( 12.24%) 97. (0.00002) RY*(16) C 3 s( 21.37%)p 1.33( 28.45%)d 2.35( 50.18%) 98. (0.00000) RY*(17) C 3 s( 46.74%)p 0.91( 42.76%)d 0.22( 10.50%) 99. (0.00001) RY*(18) C 3 s( 0.00%)p 1.00( 10.60%)d 8.43( 89.40%) 100. (0.00000) RY*(19) C 3 s( 83.09%)p 0.16( 12.97%)d 0.05( 3.94%) 101. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00( 98.09%)d 0.02( 1.91%) 102. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 12.01%)d 7.33( 87.99%) 103. (0.00000) RY*(22) C 3 s( 1.93%)p 1.06( 2.05%)d49.78( 96.02%) 104. (0.00645) RY*( 1) C 4 s( 0.30%)p99.99( 89.72%)d32.95( 9.98%) -0.0000 0.0224 -0.0298 0.0404 -0.0020 0.0346 -0.9406 0.0437 -0.0344 -0.0090 0.0771 -0.0349 0.0298 0.0000 0.0000 -0.0000 -0.0000 0.0331 -0.0857 0.0000 0.0000 0.0000 -0.0000 -0.0940 0.2792 -0.0624 0.0255 105. (0.00215) RY*( 2) C 4 s( 0.20%)p99.99( 99.69%)d 0.59( 0.12%) -0.0000 0.0030 -0.0218 0.0377 0.0079 0.0073 0.0895 -0.0215 -0.0348 0.0451 0.9657 -0.1181 -0.1964 0.0000 0.0000 -0.0000 -0.0000 0.0155 0.0024 0.0000 0.0000 0.0000 -0.0000 -0.0144 0.0244 -0.0109 -0.0007 106. (0.00097) RY*( 3) C 4 s( 0.00%)p 1.00( 82.66%)d 0.21( 17.34%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0020 0.8700 0.2588 0.0518 -0.0000 0.0000 -0.2792 0.1278 0.2603 0.1066 0.0000 0.0000 -0.0000 0.0000 107. (0.00066) RY*( 4) C 4 s( 46.60%)p 0.16( 7.51%)d 0.98( 45.89%) -0.0000 0.0064 0.6729 -0.1113 0.0272 0.0080 0.1401 -0.1036 -0.1150 -0.0028 -0.0101 -0.1312 0.1188 0.0000 0.0000 -0.0000 0.0000 0.0701 0.0697 -0.0000 0.0000 0.0000 0.0000 -0.5137 0.4070 0.1106 -0.0853 108. (0.00046) RY*( 5) C 4 s( 4.50%)p 6.99( 31.43%)d14.25( 64.08%) -0.0000 -0.0025 0.1964 0.0791 -0.0102 0.0013 0.0113 0.0148 -0.1132 0.0019 -0.0103 0.4616 -0.2965 0.0000 0.0000 -0.0000 0.0000 0.4198 -0.6449 -0.0000 0.0000 0.0000 0.0000 -0.1100 -0.1780 -0.0675 0.0180 109. (0.00037) RY*( 6) C 4 s( 0.00%)p 1.00( 4.25%)d22.54( 95.75%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0053 -0.0549 -0.1893 -0.0601 -0.0000 -0.0000 0.4425 -0.0761 0.6673 0.5573 -0.0000 0.0000 0.0000 -0.0000 110. (0.00014) RY*( 7) C 4 s( 39.97%)p 0.43( 17.10%)d 1.07( 42.93%) -0.0000 -0.0035 0.5908 0.2180 -0.0558 0.0210 -0.1640 -0.1872 -0.2251 0.0006 0.0558 0.2335 0.0175 -0.0000 -0.0000 0.0000 -0.0000 -0.2411 0.2609 0.0000 0.0000 -0.0000 -0.0000 0.4437 -0.2881 -0.1299 0.0795 111. (0.00013) RY*( 8) C 4 s( 11.50%)p 0.66( 7.53%)d 7.04( 80.97%) 0.0000 -0.0250 -0.1714 0.2843 -0.0641 -0.0240 0.0592 -0.0926 0.0272 0.0095 0.0088 0.2377 0.0723 0.0000 0.0000 -0.0000 0.0000 0.0105 0.2964 -0.0000 0.0000 0.0000 0.0000 -0.4918 -0.0603 -0.6436 0.2491 112. (0.00004) RY*( 9) C 4 s( 13.33%)p 3.60( 48.03%)d 2.90( 38.63%) 113. (0.00005) RY*(10) C 4 s( 50.14%)p 0.29( 14.38%)d 0.71( 35.48%) 114. (0.00004) RY*(11) C 4 s( 4.89%)p 7.40( 36.17%)d12.05( 58.94%) 115. (0.00002) RY*(12) C 4 s( 3.40%)p14.66( 49.86%)d13.75( 46.74%) 116. (0.00001) RY*(13) C 4 s( 28.72%)p 1.71( 49.22%)d 0.77( 22.06%) 117. (0.00001) RY*(14) C 4 s( 6.14%)p10.34( 63.51%)d 4.94( 30.34%) 118. (0.00001) RY*(15) C 4 s( 0.00%)p 1.00( 30.17%)d 2.32( 69.83%) 119. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 1.71%)d57.37( 98.29%) 120. (0.00000) RY*(17) C 4 s( 6.38%)p12.45( 79.49%)d 2.21( 14.13%) 121. (0.00001) RY*(18) C 4 s( 0.00%)p 1.00( 0.62%)d99.99( 99.38%) 122. (0.00001) RY*(19) C 4 s( 0.00%)p 1.00( 80.97%)d 0.24( 19.03%) 123. (0.00000) RY*(20) C 4 s( 82.81%)p 0.08( 6.24%)d 0.13( 10.95%) 124. (0.00001) RY*(21) C 4 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 125. (0.00000) RY*(22) C 4 s( 1.27%)p 0.21( 0.26%)d77.69( 98.47%) 126. (0.00600) RY*( 1) C 5 s( 0.75%)p99.99( 89.94%)d12.43( 9.31%) 0.0000 -0.0209 0.0697 -0.0466 0.0044 -0.0121 0.3359 -0.0291 0.0110 0.0318 -0.8822 0.0696 -0.0358 -0.0000 -0.0000 0.0000 0.0000 -0.0335 0.1958 -0.0000 -0.0000 0.0000 -0.0000 -0.0383 0.2174 0.0633 -0.0304 127. (0.00216) RY*( 2) C 5 s( 0.02%)p99.99( 99.86%)d 4.51( 0.11%) 0.0000 0.0004 0.0155 -0.0025 0.0011 0.0439 0.9072 -0.0470 -0.2121 0.0163 0.3460 -0.0175 -0.0782 -0.0000 -0.0000 0.0000 0.0000 -0.0191 0.0078 -0.0000 -0.0000 0.0000 -0.0000 0.0234 -0.0121 0.0015 -0.0013 128. (0.00065) RY*( 3) C 5 s( 0.00%)p 1.00( 81.25%)d 0.23( 18.75%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0062 0.8536 0.2598 0.1277 0.0000 0.0000 -0.1631 0.0451 0.3677 -0.1537 0.0000 -0.0000 0.0000 -0.0000 129. (0.00064) RY*( 4) C 5 s( 43.03%)p 0.07( 2.98%)d 1.25( 53.99%) -0.0000 0.0073 0.6486 -0.0967 0.0122 0.0026 0.0273 0.0014 -0.0397 -0.0076 -0.1111 0.0122 0.1220 0.0000 0.0000 -0.0000 -0.0000 0.3746 -0.2997 -0.0000 -0.0000 -0.0000 0.0000 0.4192 -0.3411 0.0971 -0.0908 130. (0.00060) RY*( 5) C 5 s( 0.00%)p 1.00( 52.51%)d 0.90( 47.49%) 0.0000 -0.0003 0.0005 0.0009 0.0026 0.0038 -0.0416 0.6307 -0.2461 0.0015 -0.0157 0.2340 -0.1000 -0.0000 -0.0000 0.0000 0.0000 -0.1989 0.4775 -0.0000 -0.0000 0.0000 -0.0000 0.1767 -0.4194 -0.0103 0.0075 131. (0.00033) RY*( 6) C 5 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0071 0.0315 -0.0284 0.0056 -0.0000 -0.0000 0.7572 0.5418 0.2996 0.2036 0.0000 -0.0000 0.0000 -0.0000 132. (0.00012) RY*( 7) C 5 s( 22.36%)p 0.33( 7.39%)d 3.14( 70.25%) 0.0000 -0.0241 -0.2327 0.4082 -0.0482 -0.0098 0.0181 -0.1151 -0.0225 0.0248 -0.0483 0.2365 0.0291 -0.0000 -0.0000 0.0000 0.0000 0.3666 0.0929 0.0000 0.0000 0.0000 -0.0000 0.4173 0.0911 -0.5778 0.2077 133. (0.00010) RY*( 8) C 5 s( 45.97%)p 0.46( 21.26%)d 0.71( 32.77%) -0.0000 -0.0012 0.6086 0.2650 -0.1380 0.0053 -0.0814 -0.1040 -0.1297 -0.0180 0.1822 0.2279 0.3047 -0.0000 -0.0000 0.0000 0.0000 -0.2077 0.3258 0.0000 0.0000 0.0000 -0.0000 -0.1827 0.3709 -0.0616 0.0609 134. (0.00004) RY*( 9) C 5 s( 55.13%)p 0.01( 0.66%)d 0.80( 44.21%) 135. (0.00004) RY*(10) C 5 s( 0.30%)p99.99( 54.18%)d99.99( 45.52%) 136. (0.00002) RY*(11) C 5 s( 16.84%)p 4.14( 69.66%)d 0.80( 13.51%) 137. (0.00002) RY*(12) C 5 s( 0.67%)p56.74( 38.19%)d90.85( 61.14%) 138. (0.00002) RY*(13) C 5 s( 15.20%)p 1.42( 21.57%)d 4.16( 63.23%) 139. (0.00001) RY*(14) C 5 s( 0.00%)p 1.00( 97.76%)d 0.02( 2.24%) 140. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 141. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 1.44%)d68.67( 98.56%) 142. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 15.68%)d 5.38( 84.32%) 143. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 3.98%)d24.10( 96.02%) 144. (0.00000) RY*(19) C 5 s( 0.62%)p83.58( 51.54%)d77.58( 47.84%) 145. (0.00000) RY*(20) C 5 s( 86.46%)p 0.11( 9.72%)d 0.04( 3.81%) 146. (0.00000) RY*(21) C 5 s( 8.16%)p 9.09( 74.18%)d 2.16( 17.65%) 147. (0.00000) RY*(22) C 5 s( 4.62%)p 1.41( 6.51%)d19.25( 88.87%) 148. (0.00643) RY*( 1) C 6 s( 0.39%)p99.99( 89.79%)d24.97( 9.81%) -0.0000 0.0222 -0.0342 0.0476 0.0004 -0.0194 0.6436 -0.0157 0.0109 -0.0292 0.6912 -0.0533 0.0394 0.0000 0.0000 0.0000 0.0000 -0.0921 0.2856 0.0000 0.0000 0.0000 0.0000 0.0223 -0.0529 -0.0635 0.0274 149. (0.00212) RY*( 2) C 6 s( 0.18%)p99.99( 99.59%)d 1.27( 0.23%) 0.0000 0.0036 0.0169 0.0350 0.0166 -0.0359 -0.7181 0.0820 0.1736 0.0286 0.6492 -0.0587 -0.1281 -0.0000 -0.0000 -0.0000 -0.0000 -0.0256 0.0360 -0.0000 -0.0000 -0.0000 -0.0000 0.0102 0.0025 -0.0152 0.0011 150. (0.00089) RY*( 3) C 6 s( 0.00%)p 1.00( 83.26%)d 0.20( 16.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8693 0.2612 0.0929 0.0000 0.0000 0.0845 -0.1519 0.3698 -0.0224 0.0000 0.0000 0.0000 0.0000 151. (0.00066) RY*( 4) C 6 s( 45.79%)p 0.17( 7.91%)d 1.01( 46.30%) -0.0000 0.0077 0.6642 -0.1279 0.0182 -0.0038 -0.0693 0.1565 -0.0070 -0.0077 -0.1141 -0.0586 0.1823 0.0000 0.0000 0.0000 0.0000 -0.5142 0.3962 0.0000 0.0000 0.0000 0.0000 0.0279 0.0980 0.1429 -0.1037 152. (0.00048) RY*( 5) C 6 s( 5.22%)p 6.34( 33.10%)d11.82( 61.68%) 0.0000 -0.0025 0.2023 0.1061 0.0055 -0.0019 0.0092 -0.3361 0.2674 0.0005 -0.0314 0.3549 -0.1396 -0.0000 -0.0000 -0.0000 -0.0000 -0.1559 -0.0990 -0.0000 -0.0000 -0.0000 -0.0000 0.3915 -0.6519 -0.0645 0.0174 153. (0.00038) RY*( 6) C 6 s( 0.00%)p 1.00( 2.92%)d33.26( 97.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.0036 0.1699 0.0139 0.0000 0.0000 0.7620 0.3192 -0.1882 -0.5028 0.0000 0.0000 0.0000 0.0000 154. (0.00013) RY*( 7) C 6 s( 24.33%)p 0.22( 5.39%)d 2.89( 70.28%) -0.0000 0.0185 0.4796 -0.1133 0.0098 -0.0190 0.1009 0.0493 0.1420 -0.0263 0.1167 -0.0427 0.0682 0.0000 0.0000 0.0000 0.0000 0.6708 -0.1443 0.0000 0.0000 0.0000 0.0000 -0.0644 -0.1036 0.4383 -0.1582 155. (0.00011) RY*( 8) C 6 s( 21.69%)p 1.17( 25.29%)d 2.44( 53.01%) 0.0000 -0.0170 0.3658 0.2345 -0.1669 -0.0036 0.0419 -0.0141 0.0782 0.0020 0.1112 0.3877 0.2866 0.0000 0.0000 0.0000 0.0000 0.0584 -0.3541 0.0000 0.0000 0.0000 0.0000 -0.0740 0.3809 -0.4634 0.1897 156. (0.00005) RY*( 9) C 6 s( 30.90%)p 0.55( 16.89%)d 1.69( 52.21%) 157. (0.00005) RY*(10) C 6 s( 1.02%)p78.23( 79.90%)d18.67( 19.07%) 158. (0.00002) RY*(11) C 6 s( 22.67%)p 0.59( 13.40%)d 2.82( 63.93%) 159. (0.00002) RY*(12) C 6 s( 3.81%)p16.52( 62.97%)d 8.71( 33.22%) 160. (0.00003) RY*(13) C 6 s( 3.01%)p 9.63( 29.01%)d22.55( 67.97%) 161. (0.00000) RY*(14) C 6 s( 8.67%)p 9.21( 79.88%)d 1.32( 11.45%) 162. (0.00000) RY*(15) C 6 s( 84.22%)p 0.05( 4.01%)d 0.14( 11.77%) 163. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 3.54%)d27.28( 96.46%) 164. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 13.28%)d 6.53( 86.72%) 165. (0.00000) RY*(18) C 6 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 166. (0.00001) RY*(19) C 6 s( 0.00%)p 1.00( 97.20%)d 0.03( 2.80%) 167. (0.00000) RY*(20) C 6 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 168. (0.00000) RY*(21) C 6 s( 46.80%)p 0.97( 45.33%)d 0.17( 7.87%) 169. (0.00000) RY*(22) C 6 s( 1.44%)p 5.32( 7.64%)d63.24( 90.92%) 170. (0.00512) RY*( 1) C 7 s( 0.07%)p99.99( 88.40%)d99.99( 11.53%) 0.0000 -0.0178 0.0182 0.0014 0.0065 0.0276 -0.9143 0.0796 -0.0517 -0.0098 0.1861 0.0564 -0.0195 0.0000 -0.0000 0.0000 0.0000 -0.0670 0.1414 -0.0000 -0.0000 -0.0000 -0.0000 0.0964 -0.2767 0.0645 -0.0287 171. (0.00180) RY*( 2) C 7 s( 0.00%)p 1.00( 84.68%)d 0.18( 15.32%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0070 0.8593 0.3285 -0.0181 -0.0000 0.0000 0.2550 -0.0286 0.2097 0.2083 0.0000 0.0000 0.0000 -0.0000 172. (0.00173) RY*( 3) C 7 s( 0.21%)p99.99( 98.09%)d 8.06( 1.70%) -0.0000 -0.0160 0.0406 -0.0141 -0.0023 -0.0106 -0.1665 0.0240 0.0227 -0.0305 -0.9488 0.0728 0.2133 0.0000 -0.0000 0.0000 0.0000 0.0374 0.0269 -0.0000 -0.0000 -0.0000 -0.0000 0.1130 -0.0286 0.0332 -0.0136 173. (0.00083) RY*( 4) C 7 s( 48.19%)p 0.18( 8.48%)d 0.90( 43.33%) 0.0000 -0.0048 0.6915 0.0418 -0.0439 0.0098 0.2053 -0.0966 -0.1340 -0.0009 0.0400 0.1044 -0.0530 -0.0000 0.0000 -0.0000 -0.0000 -0.2290 0.1996 0.0000 0.0000 0.0000 0.0000 0.4758 -0.2993 -0.1296 0.0904 174. (0.00047) RY*( 5) C 7 s( 0.00%)p 1.00( 12.07%)d 7.29( 87.93%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0053 -0.2543 0.2001 -0.1263 0.0000 -0.0000 -0.2889 0.1883 0.8305 0.2659 0.0000 0.0000 0.0000 -0.0000 175. (0.00041) RY*( 6) C 7 s( 4.32%)p 7.89( 34.11%)d14.25( 61.57%) -0.0000 -0.0108 0.1077 0.1742 0.0336 0.0058 -0.0027 0.1944 -0.0493 0.0011 -0.0812 0.4771 -0.2581 0.0000 -0.0000 0.0000 0.0000 -0.2020 0.4981 -0.0000 -0.0000 -0.0000 -0.0000 -0.4893 0.2309 -0.1717 0.0676 176. (0.00021) RY*( 7) C 7 s( 41.98%)p 0.46( 19.17%)d 0.93( 38.85%) 0.0000 -0.0021 0.6391 0.0073 0.1061 0.0194 -0.1884 -0.0060 -0.2089 -0.0098 0.0023 -0.3030 0.1422 0.0000 -0.0000 0.0000 0.0000 0.0824 -0.3018 -0.0000 -0.0000 -0.0000 -0.0000 -0.4112 0.3395 0.0729 -0.0312 177. (0.00012) RY*( 8) C 7 s( 0.00%)p 1.00( 68.53%)d 0.46( 31.47%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0008 -0.4140 0.7071 0.1179 0.0000 -0.0000 0.5016 -0.2459 -0.0511 0.0067 0.0000 0.0000 0.0000 -0.0000 178. (0.00010) RY*( 9) C 7 s( 2.10%)p14.67( 30.78%)d31.98( 67.12%) 0.0000 0.0315 0.0593 0.1119 0.0629 -0.0102 0.1015 0.0363 0.0161 0.0045 0.1195 0.4134 0.3326 -0.0000 -0.0000 0.0000 0.0000 -0.1345 -0.0064 -0.0000 -0.0000 -0.0000 -0.0000 0.0550 0.0691 0.7505 -0.2865 179. (0.00008) RY*(10) C 7 s( 4.49%)p 8.43( 37.90%)d12.82( 57.61%) 180. (0.00004) RY*(11) C 7 s( 6.27%)p 5.98( 37.55%)d 8.95( 56.18%) 181. (0.00003) RY*(12) C 7 s( 0.38%)p18.88( 7.09%)d99.99( 92.53%) 182. (0.00004) RY*(13) C 7 s( 5.55%)p15.03( 83.46%)d 1.98( 10.98%) 183. (0.00002) RY*(14) C 7 s( 0.00%)p 1.00( 6.25%)d14.99( 93.75%) 184. (0.00002) RY*(15) C 7 s( 3.65%)p19.40( 70.88%)d 6.97( 25.46%) 185. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 1.51%)d65.24( 98.49%) 186. (0.00000) RY*(17) C 7 s( 95.71%)p 0.02( 2.37%)d 0.02( 1.92%) 187. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 92.18%)d 0.08( 7.82%) 188. (0.00000) RY*(19) C 7 s( 3.00%)p20.96( 62.80%)d11.41( 34.20%) 189. (0.00000) RY*(20) C 7 s( 84.11%)p 0.18( 14.77%)d 0.01( 1.13%) 190. (0.00001) RY*(21) C 7 s( 0.00%)p 1.00( 34.83%)d 1.87( 65.17%) 191. (0.00000) RY*(22) C 7 s( 0.12%)p35.29( 4.26%)d99.99( 95.62%) 192. (0.00048) RY*( 1) H 8 s( 99.49%)p 0.01( 0.51%) -0.0022 0.9974 -0.0026 -0.0639 0.0324 0.0000 193. (0.00021) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 194. (0.00015) RY*( 3) H 8 s( 95.36%)p 0.05( 4.64%) 0.0037 0.0166 0.9764 0.2152 -0.0070 0.0000 195. (0.00005) RY*( 4) H 8 s( 0.11%)p99.99( 99.89%) 196. (0.00006) RY*( 5) H 8 s( 5.08%)p18.68( 94.92%) 197. (0.00035) RY*( 1) H 9 s( 98.34%)p 0.02( 1.66%) -0.0033 0.9914 -0.0204 -0.0761 -0.1040 0.0000 198. (0.00019) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 199. (0.00017) RY*( 3) H 9 s( 93.86%)p 0.07( 6.14%) 0.0042 0.0520 0.9674 0.1623 0.1872 0.0000 200. (0.00004) RY*( 4) H 9 s( 4.44%)p21.52( 95.56%) 201. (0.00005) RY*( 5) H 9 s( 3.40%)p28.41( 96.60%) 202. (0.00030) RY*( 1) H 10 s( 97.53%)p 0.03( 2.47%) -0.0038 0.9867 -0.0408 0.0569 -0.1466 -0.0000 203. (0.00020) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 204. (0.00018) RY*( 3) H 10 s( 93.10%)p 0.07( 6.90%) 0.0045 0.0816 0.9614 -0.0906 0.2466 0.0000 205. (0.00004) RY*( 4) H 10 s( 8.36%)p10.96( 91.64%) 206. (0.00004) RY*( 5) H 10 s( 1.05%)p94.05( 98.95%) 207. (0.00036) RY*( 1) H 11 s( 98.44%)p 0.02( 1.56%) -0.0032 0.9920 -0.0184 0.1222 -0.0268 0.0000 208. (0.00019) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 209. (0.00017) RY*( 3) H 11 s( 93.52%)p 0.07( 6.48%) 0.0043 0.0493 0.9658 -0.2546 0.0015 0.0000 210. (0.00005) RY*( 4) H 11 s( 0.07%)p99.99( 99.93%) 211. (0.00004) RY*( 5) H 11 s( 8.02%)p11.47( 91.98%) 212. (0.00047) RY*( 1) H 12 s( 98.64%)p 0.01( 1.36%) -0.0026 0.9932 -0.0024 -0.0012 0.1165 0.0000 213. (0.00023) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 214. (0.00013) RY*( 3) H 12 s( 90.86%)p 0.10( 9.14%) 0.0052 0.0194 0.9530 -0.2636 -0.1478 0.0000 215. (0.00004) RY*( 4) H 12 s( 3.41%)p28.30( 96.59%) 216. (0.00004) RY*( 5) H 12 s( 7.12%)p13.05( 92.88%) 217. (0.00226) RY*( 1) C 13 s( 0.04%)p99.99( 91.06%)d99.99( 8.91%) 0.0000 -0.0013 0.0171 0.0075 -0.0025 -0.0118 0.4404 0.0081 0.0151 -0.0172 0.6431 0.0283 -0.0086 -0.0114 0.5481 0.0120 0.0273 0.0891 -0.1359 0.0926 0.0199 0.0568 0.0589 -0.0430 0.0346 0.1032 0.1824 218. (0.00202) RY*( 2) C 13 s( 2.68%)p32.43( 86.96%)d 3.86( 10.36%) 0.0000 0.0008 0.1570 0.0464 -0.0033 0.0182 -0.7951 0.0120 -0.0216 -0.0175 0.4796 0.0349 -0.0284 0.0057 0.0521 -0.0317 0.0181 0.0828 0.0168 0.0779 -0.2104 -0.0435 0.1221 0.1440 0.0927 -0.0016 -0.0043 219. (0.00081) RY*( 3) C 13 s( 64.53%)p 0.53( 33.97%)d 0.02( 1.49%) 0.0000 0.0060 0.8021 -0.0442 0.0031 -0.0114 -0.0299 -0.0143 -0.0742 -0.0104 -0.3379 0.1665 0.0288 0.0241 0.4079 -0.1367 0.0676 -0.0514 0.0358 -0.0343 0.0242 0.0569 -0.0441 0.0135 -0.0161 -0.0448 0.0401 220. (0.00044) RY*( 4) C 13 s( 14.43%)p 4.49( 64.84%)d 1.44( 20.74%) -0.0000 -0.0109 0.3629 -0.1089 -0.0234 0.0127 0.1969 0.0323 -0.1282 0.0269 0.3808 0.0138 -0.0789 -0.0397 -0.5900 -0.0304 0.2986 -0.1652 0.0966 0.0180 0.0392 0.3287 -0.2101 -0.0079 0.0097 -0.1168 0.0539 221. (0.00030) RY*( 5) C 13 s( 4.64%)p 3.54( 16.39%)d17.03( 78.97%) -0.0000 -0.0021 0.1254 0.1737 -0.0219 0.0054 0.1266 0.0918 0.0216 0.0043 -0.0998 -0.2785 -0.1192 -0.0106 -0.1241 -0.1421 0.0394 0.1371 -0.1404 0.5171 -0.3646 -0.2815 0.1566 -0.2495 0.0720 -0.3664 0.2130 222. (0.00023) RY*( 6) C 13 s( 0.08%)p78.75( 6.69%)d99.99( 93.23%) 0.0000 -0.0008 -0.0115 -0.0166 0.0210 0.0093 -0.0284 -0.0845 -0.1293 -0.0101 -0.0345 -0.1406 -0.0425 -0.0030 -0.0481 -0.1204 -0.0494 0.5790 -0.3600 -0.2869 0.2036 0.1106 -0.1348 0.3409 -0.0672 -0.3532 0.2604 223. (0.00018) RY*( 7) C 13 s( 0.95%)p24.93( 23.59%)d79.75( 75.46%) 0.0000 0.0015 0.0742 0.0521 0.0353 0.0159 0.1700 0.4280 0.0530 -0.0192 -0.0770 -0.0154 -0.0052 -0.0098 -0.0923 -0.0578 0.0472 0.2114 0.0083 0.2608 -0.1903 0.0533 0.1010 0.6058 -0.2086 0.3829 -0.1882 224. (0.00008) RY*( 8) C 13 s( 10.65%)p 2.37( 25.26%)d 6.02( 64.10%) 225. (0.00006) RY*( 9) C 13 s( 12.59%)p 4.66( 58.69%)d 2.28( 28.72%) 226. (0.00004) RY*(10) C 13 s( 1.39%)p38.44( 53.41%)d32.54( 45.20%) 227. (0.00001) RY*(11) C 13 s( 2.01%)p35.93( 72.17%)d12.85( 25.82%) 228. (0.00001) RY*(12) C 13 s( 12.58%)p 6.23( 78.35%)d 0.72( 9.07%) 229. (0.00001) RY*(13) C 13 s( 58.35%)p 0.55( 32.36%)d 0.16( 9.29%) 230. (0.00001) RY*(14) C 13 s( 0.68%)p99.99( 85.25%)d20.70( 14.07%) 231. (0.00001) RY*(15) C 13 s( 2.76%)p 5.31( 14.63%)d29.95( 82.61%) 232. (0.00001) RY*(16) C 13 s( 3.95%)p 1.40( 5.54%)d22.89( 90.51%) 233. (0.00001) RY*(17) C 13 s( 4.66%)p 6.76( 31.53%)d13.69( 63.81%) 234. (0.00001) RY*(18) C 13 s( 3.85%)p19.81( 76.20%)d 5.19( 19.96%) 235. (0.00000) RY*(19) C 13 s( 2.31%)p 7.87( 18.18%)d34.41( 79.51%) 236. (0.00001) RY*(20) C 13 s( 0.08%)p99.99( 10.88%)d99.99( 89.04%) 237. (0.00000) RY*(21) C 13 s( 96.28%)p 0.03( 2.91%)d 0.01( 0.81%) 238. (0.00000) RY*(22) C 13 s( 0.54%)p21.60( 11.75%)d99.99( 87.71%) 239. (0.00030) RY*( 1) H 14 s( 79.82%)p 0.25( 20.18%) -0.0012 0.8908 -0.0681 -0.3273 -0.2882 0.1076 240. (0.00017) RY*( 2) H 14 s( 97.35%)p 0.03( 2.65%) 0.0000 0.1142 0.9800 -0.0397 0.1546 -0.0321 241. (0.00013) RY*( 3) H 14 s( 2.07%)p47.23( 97.93%) -0.0008 0.0712 0.1252 0.7498 -0.6441 0.0460 242. (0.00006) RY*( 4) H 14 s( 8.15%)p11.26( 91.85%) 243. (0.00002) RY*( 5) H 14 s( 12.63%)p 6.92( 87.37%) 244. (0.00047) RY*( 1) H 15 s( 88.01%)p 0.14( 11.99%) 0.0000 0.9378 -0.0226 0.0780 -0.1959 0.2747 245. (0.00021) RY*( 2) H 15 s( 98.44%)p 0.02( 1.56%) 0.0007 0.0564 0.9906 -0.0773 -0.0115 -0.0973 246. (0.00013) RY*( 3) H 15 s( 0.47%)p99.99( 99.53%) 0.0006 0.0406 0.0551 -0.0097 0.8696 0.4889 247. (0.00007) RY*( 4) H 15 s( 8.92%)p10.21( 91.08%) 248. (0.00003) RY*( 5) H 15 s( 4.19%)p22.85( 95.81%) 249. (0.00047) RY*( 1) H 16 s( 90.24%)p 0.11( 9.76%) -0.0005 0.9499 0.0094 -0.1973 0.0158 0.2418 250. (0.00023) RY*( 2) H 16 s( 99.50%)p 0.01( 0.50%) -0.0001 -0.0206 0.9973 -0.0632 -0.0307 -0.0074 251. (0.00011) RY*( 3) H 16 s( 0.39%)p99.99( 99.61%) -0.0002 0.0072 0.0620 0.7605 0.3048 0.5700 252. (0.00006) RY*( 4) H 16 s( 6.60%)p14.15( 93.40%) 253. (0.00003) RY*( 5) H 16 s( 3.31%)p29.25( 96.69%) 254. (0.00226) RY*( 1) C 17 s( 0.04%)p99.99( 91.06%)d99.99( 8.91%) 0.0000 -0.0013 0.0171 0.0075 -0.0025 -0.0118 0.4404 0.0081 0.0151 -0.0172 0.6431 0.0283 -0.0086 0.0114 -0.5481 -0.0120 -0.0273 0.0891 -0.1359 -0.0926 -0.0199 -0.0568 -0.0589 -0.0430 0.0346 0.1032 0.1824 255. (0.00202) RY*( 2) C 17 s( 2.68%)p32.43( 86.96%)d 3.86( 10.36%) 0.0000 0.0008 0.1570 0.0464 -0.0033 0.0182 -0.7951 0.0120 -0.0216 -0.0175 0.4796 0.0349 -0.0284 -0.0057 -0.0521 0.0317 -0.0181 0.0828 0.0168 -0.0779 0.2104 0.0435 -0.1221 0.1440 0.0927 -0.0016 -0.0043 256. (0.00081) RY*( 3) C 17 s( 64.53%)p 0.53( 33.97%)d 0.02( 1.49%) 0.0000 0.0060 0.8021 -0.0442 0.0031 -0.0114 -0.0299 -0.0143 -0.0742 -0.0104 -0.3379 0.1665 0.0288 -0.0241 -0.4079 0.1367 -0.0676 -0.0514 0.0358 0.0343 -0.0242 -0.0569 0.0441 0.0135 -0.0161 -0.0448 0.0401 257. (0.00044) RY*( 4) C 17 s( 14.43%)p 4.49( 64.84%)d 1.44( 20.74%) -0.0000 -0.0109 0.3629 -0.1089 -0.0234 0.0127 0.1969 0.0323 -0.1282 0.0269 0.3808 0.0138 -0.0789 0.0397 0.5900 0.0304 -0.2986 -0.1652 0.0966 -0.0180 -0.0392 -0.3287 0.2101 -0.0079 0.0097 -0.1168 0.0539 258. (0.00030) RY*( 5) C 17 s( 4.64%)p 3.54( 16.39%)d17.03( 78.97%) -0.0000 -0.0021 0.1254 0.1737 -0.0219 0.0054 0.1266 0.0918 0.0216 0.0043 -0.0998 -0.2785 -0.1192 0.0106 0.1241 0.1421 -0.0394 0.1371 -0.1404 -0.5171 0.3646 0.2815 -0.1566 -0.2495 0.0720 -0.3664 0.2130 259. (0.00023) RY*( 6) C 17 s( 0.08%)p78.75( 6.69%)d99.99( 93.23%) 0.0000 -0.0008 -0.0115 -0.0166 0.0210 0.0093 -0.0284 -0.0845 -0.1293 -0.0101 -0.0345 -0.1406 -0.0425 0.0030 0.0481 0.1204 0.0494 0.5790 -0.3600 0.2869 -0.2036 -0.1106 0.1348 0.3409 -0.0672 -0.3532 0.2604 260. (0.00018) RY*( 7) C 17 s( 0.95%)p24.93( 23.59%)d79.75( 75.46%) 0.0000 0.0015 0.0742 0.0521 0.0353 0.0159 0.1700 0.4280 0.0530 -0.0192 -0.0770 -0.0154 -0.0052 0.0098 0.0923 0.0578 -0.0472 0.2114 0.0083 -0.2608 0.1903 -0.0533 -0.1010 0.6058 -0.2086 0.3829 -0.1882 261. (0.00008) RY*( 8) C 17 s( 10.65%)p 2.37( 25.26%)d 6.02( 64.10%) 262. (0.00006) RY*( 9) C 17 s( 12.59%)p 4.66( 58.69%)d 2.28( 28.72%) 263. (0.00004) RY*(10) C 17 s( 1.39%)p38.44( 53.41%)d32.54( 45.20%) 264. (0.00001) RY*(11) C 17 s( 2.01%)p35.93( 72.17%)d12.85( 25.82%) 265. (0.00001) RY*(12) C 17 s( 12.58%)p 6.23( 78.35%)d 0.72( 9.07%) 266. (0.00001) RY*(13) C 17 s( 58.35%)p 0.55( 32.36%)d 0.16( 9.29%) 267. (0.00001) RY*(14) C 17 s( 0.68%)p99.99( 85.25%)d20.70( 14.07%) 268. (0.00001) RY*(15) C 17 s( 2.76%)p 5.31( 14.63%)d29.95( 82.61%) 269. (0.00001) RY*(16) C 17 s( 3.95%)p 1.40( 5.54%)d22.89( 90.51%) 270. (0.00001) RY*(17) C 17 s( 4.66%)p 6.76( 31.53%)d13.69( 63.81%) 271. (0.00001) RY*(18) C 17 s( 3.85%)p19.81( 76.20%)d 5.19( 19.96%) 272. (0.00000) RY*(19) C 17 s( 2.31%)p 7.87( 18.18%)d34.41( 79.51%) 273. (0.00001) RY*(20) C 17 s( 0.08%)p99.99( 10.88%)d99.99( 89.04%) 274. (0.00000) RY*(21) C 17 s( 96.28%)p 0.03( 2.91%)d 0.01( 0.81%) 275. (0.00000) RY*(22) C 17 s( 0.54%)p21.60( 11.75%)d99.99( 87.71%) 276. (0.00030) RY*( 1) H 18 s( 79.82%)p 0.25( 20.18%) -0.0012 0.8908 -0.0681 -0.3273 -0.2882 -0.1076 277. (0.00017) RY*( 2) H 18 s( 97.35%)p 0.03( 2.65%) 0.0000 0.1142 0.9800 -0.0397 0.1546 0.0321 278. (0.00013) RY*( 3) H 18 s( 2.07%)p47.23( 97.93%) -0.0008 0.0712 0.1252 0.7498 -0.6441 -0.0460 279. (0.00006) RY*( 4) H 18 s( 8.15%)p11.26( 91.85%) 280. (0.00002) RY*( 5) H 18 s( 12.63%)p 6.92( 87.37%) 281. (0.00047) RY*( 1) H 19 s( 90.24%)p 0.11( 9.76%) -0.0005 0.9499 0.0094 -0.1973 0.0158 -0.2418 282. (0.00023) RY*( 2) H 19 s( 99.50%)p 0.01( 0.50%) -0.0001 -0.0206 0.9973 -0.0632 -0.0307 0.0074 283. (0.00011) RY*( 3) H 19 s( 0.39%)p99.99( 99.61%) -0.0002 0.0072 0.0620 0.7605 0.3048 -0.5700 284. (0.00006) RY*( 4) H 19 s( 6.60%)p14.15( 93.40%) 285. (0.00003) RY*( 5) H 19 s( 3.31%)p29.25( 96.69%) 286. (0.00047) RY*( 1) H 20 s( 88.01%)p 0.14( 11.99%) 0.0000 0.9378 -0.0226 0.0780 -0.1959 -0.2747 287. (0.00021) RY*( 2) H 20 s( 98.44%)p 0.02( 1.56%) 0.0007 0.0564 0.9906 -0.0773 -0.0115 0.0973 288. (0.00013) RY*( 3) H 20 s( 0.47%)p99.99( 99.53%) 0.0006 0.0406 0.0551 -0.0097 0.8696 -0.4889 289. (0.00007) RY*( 4) H 20 s( 8.92%)p10.21( 91.08%) 290. (0.00003) RY*( 5) H 20 s( 4.19%)p22.85( 95.81%) 291. (0.00250) RY*( 1) C 21 s( 0.05%)p99.99( 92.82%)d99.99( 7.13%) 0.0000 -0.0027 0.0220 0.0047 -0.0009 -0.0005 0.0538 -0.0288 0.0138 -0.0289 0.9606 0.0267 -0.0060 0.0000 0.0000 -0.0000 -0.0000 0.0778 0.1795 0.0000 0.0000 0.0000 -0.0000 0.1191 -0.0139 0.1286 -0.0462 292. (0.00242) RY*( 2) C 21 s( 0.00%)p 1.00( 91.01%)d 0.10( 8.99%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0222 0.9532 -0.0167 0.0273 -0.0000 0.0000 0.1065 0.2214 0.1640 -0.0512 0.0000 0.0000 0.0000 -0.0000 293. (0.00093) RY*( 3) C 21 s( 66.51%)p 0.47( 31.52%)d 0.03( 1.96%) 0.0000 0.0057 0.8152 -0.0226 0.0016 0.0300 0.4865 -0.2060 0.0934 -0.0042 -0.0805 0.0848 0.1131 -0.0000 -0.0000 0.0000 0.0000 0.0315 0.0635 -0.0000 -0.0000 -0.0000 0.0000 -0.0162 0.0671 0.0969 -0.0212 294. (0.00059) RY*( 4) C 21 s( 12.56%)p 3.27( 41.05%)d 3.70( 46.40%) -0.0000 -0.0088 0.3075 -0.1746 -0.0203 -0.0366 -0.5543 -0.0393 0.2181 0.0168 0.1278 0.1891 0.0205 -0.0000 -0.0000 -0.0000 -0.0000 0.3849 -0.3174 -0.0000 0.0000 0.0000 -0.0000 -0.3409 0.1320 -0.2413 0.1527 295. (0.00035) RY*( 5) C 21 s( 9.91%)p 4.34( 43.06%)d 4.74( 47.02%) -0.0000 -0.0072 0.2306 0.2131 -0.0224 -0.0368 -0.5005 0.0343 0.2906 -0.0092 -0.0602 -0.2966 -0.0378 -0.0000 -0.0000 -0.0000 -0.0000 -0.3002 0.2214 -0.0000 -0.0000 -0.0000 -0.0000 -0.0661 0.1009 0.4921 -0.2727 296. (0.00025) RY*( 6) C 21 s( 0.00%)p 1.00( 14.43%)d 5.93( 85.57%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0070 0.1222 0.3363 0.1276 -0.0000 -0.0000 0.6234 -0.4256 -0.4253 0.3240 0.0000 -0.0000 -0.0000 0.0000 297. (0.00013) RY*( 7) C 21 s( 12.08%)p 1.09( 13.14%)d 6.19( 74.78%) -0.0000 -0.0033 -0.0028 0.3473 -0.0142 -0.0063 0.0135 0.1836 -0.0730 0.0191 0.0299 0.2606 0.1517 0.0000 0.0000 -0.0000 -0.0000 -0.2203 0.5428 0.0000 0.0000 0.0000 -0.0000 -0.4834 0.1876 -0.3477 0.1221 298. (0.00010) RY*( 8) C 21 s( 0.00%)p 1.00( 19.58%)d 4.11( 80.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0260 -0.1057 -0.4253 0.0555 0.0000 0.0000 0.5189 -0.3384 0.6291 -0.1572 0.0000 0.0000 0.0000 -0.0000 299. (0.00005) RY*( 9) C 21 s( 7.79%)p 8.43( 65.66%)d 3.41( 26.55%) 300. (0.00003) RY*(10) C 21 s( 0.45%)p58.42( 26.19%)d99.99( 73.36%) 301. (0.00002) RY*(11) C 21 s( 0.00%)p 1.00( 84.85%)d 0.18( 15.15%) 302. (0.00001) RY*(12) C 21 s( 23.16%)p 2.90( 67.11%)d 0.42( 9.72%) 303. (0.00000) RY*(13) C 21 s( 55.45%)p 0.42( 23.17%)d 0.39( 21.38%) 304. (0.00001) RY*(14) C 21 s( 0.73%)p93.24( 68.05%)d42.78( 31.22%) 305. (0.00001) RY*(15) C 21 s( 3.75%)p19.96( 74.87%)d 5.70( 21.38%) 306. (0.00000) RY*(16) C 21 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 307. (0.00000) RY*(17) C 21 s( 99.42%)p 0.00( 0.45%)d 0.00( 0.12%) 308. (0.00000) RY*(18) C 21 s( 0.00%)p 1.00( 7.88%)d11.69( 92.12%) 309. (0.00001) RY*(19) C 21 s( 1.80%)p21.75( 39.08%)d32.91( 59.12%) 310. (0.00001) RY*(20) C 21 s( 5.28%)p 1.99( 10.49%)d15.95( 84.22%) 311. (0.00000) RY*(21) C 21 s( 0.00%)p 1.00( 70.34%)d 0.42( 29.66%) 312. (0.00000) RY*(22) C 21 s( 1.06%)p 3.56( 3.78%)d89.45( 95.15%) 313. (0.00051) RY*( 1) H 22 s( 87.73%)p 0.14( 12.27%) 0.0003 0.9364 -0.0200 0.2893 -0.1733 0.0949 314. (0.00021) RY*( 2) H 22 s( 96.32%)p 0.04( 3.68%) 0.0007 0.0480 0.9802 -0.0736 -0.0666 -0.1643 315. (0.00012) RY*( 3) H 22 s( 2.65%)p36.74( 97.35%) 0.0002 0.0810 0.1412 0.1111 0.8623 0.4666 316. (0.00005) RY*( 4) H 22 s( 6.33%)p14.81( 93.67%) 317. (0.00003) RY*( 5) H 22 s( 7.01%)p13.26( 92.99%) 318. (0.00051) RY*( 1) H 23 s( 87.73%)p 0.14( 12.27%) 0.0003 0.9364 -0.0200 0.2893 -0.1733 -0.0949 319. (0.00021) RY*( 2) H 23 s( 96.32%)p 0.04( 3.68%) 0.0007 0.0480 0.9802 -0.0736 -0.0666 0.1643 320. (0.00012) RY*( 3) H 23 s( 2.65%)p36.74( 97.35%) 0.0002 0.0810 0.1412 0.1111 0.8623 -0.4666 321. (0.00005) RY*( 4) H 23 s( 6.33%)p14.81( 93.67%) 322. (0.00003) RY*( 5) H 23 s( 7.01%)p13.26( 92.99%) 323. (0.00040) RY*( 1) H 24 s( 87.45%)p 0.14( 12.55%) 0.0007 0.9340 -0.0462 -0.2901 -0.2033 0.0000 324. (0.00025) RY*( 2) H 24 s( 99.34%)p 0.01( 0.66%) 0.0001 0.0754 0.9938 0.0813 0.0047 0.0000 325. (0.00013) RY*( 3) H 24 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 326. (0.00005) RY*( 4) H 24 s( 9.32%)p 9.73( 90.68%) 327. (0.00003) RY*( 5) H 24 s( 3.92%)p24.49( 96.08%) 328. (0.05497) BD*( 1) N 1 - C 2 ( 33.50%) 0.5788* N 1 s( 27.38%)p 2.65( 72.53%)d 0.00( 0.09%) 0.0000 -0.5232 -0.0034 -0.0021 0.0004 0.2677 0.0030 -0.0016 0.0003 -0.8085 -0.0050 0.0036 0.0019 0.0000 0.0000 -0.0000 -0.0000 0.0151 -0.0019 -0.0000 0.0000 -0.0000 0.0000 0.0201 -0.0029 0.0150 -0.0021 ( 66.50%) -0.8155* C 2 s( 23.33%)p 3.28( 76.58%)d 0.00( 0.09%) 0.0001 -0.4829 0.0013 -0.0088 0.0004 -0.3023 0.0108 0.0004 0.0002 0.8211 -0.0084 -0.0001 -0.0039 -0.0000 -0.0000 -0.0000 -0.0000 0.0121 0.0111 -0.0000 -0.0000 -0.0000 -0.0000 0.0175 0.0119 0.0112 0.0074 329. (0.02109) BD*( 1) N 1 - C 13 ( 33.02%) 0.5746* N 1 s( 23.97%)p 3.17( 75.96%)d 0.00( 0.07%) 0.0000 -0.4896 0.0008 0.0009 -0.0001 0.2967 0.0030 -0.0012 0.0006 0.4148 -0.0025 0.0020 -0.0003 -0.7067 0.0032 -0.0014 -0.0007 -0.0060 -0.0006 0.0125 -0.0012 0.0189 -0.0022 0.0019 0.0003 -0.0131 0.0011 ( 66.98%) -0.8184* C 13 s( 21.64%)p 3.61( 78.15%)d 0.01( 0.22%) -0.0002 -0.4650 -0.0108 -0.0032 -0.0005 -0.2860 0.0125 0.0028 -0.0002 -0.4171 0.0143 0.0056 -0.0005 0.7240 -0.0321 -0.0083 0.0015 -0.0121 -0.0014 0.0224 0.0015 0.0309 0.0028 0.0049 0.0003 -0.0228 -0.0028 330. (0.02109) BD*( 1) N 1 - C 17 ( 33.02%) 0.5746* N 1 s( 23.97%)p 3.17( 75.96%)d 0.00( 0.07%) 0.0000 -0.4896 0.0008 0.0009 -0.0001 0.2967 0.0030 -0.0012 0.0006 0.4148 -0.0025 0.0020 -0.0003 0.7067 -0.0032 0.0014 0.0007 -0.0060 -0.0006 -0.0125 0.0012 -0.0189 0.0022 0.0019 0.0003 -0.0131 0.0011 ( 66.98%) -0.8184* C 17 s( 21.64%)p 3.61( 78.15%)d 0.01( 0.22%) -0.0002 -0.4650 -0.0108 -0.0032 -0.0005 -0.2860 0.0125 0.0028 -0.0002 -0.4171 0.0143 0.0056 -0.0005 -0.7240 0.0321 0.0083 -0.0015 -0.0121 -0.0014 -0.0224 -0.0015 -0.0309 -0.0028 0.0049 0.0003 -0.0228 -0.0028 331. (0.01850) BD*( 1) N 1 - C 21 ( 33.26%) 0.5767* N 1 s( 24.67%)p 3.05( 75.26%)d 0.00( 0.07%) 0.0000 -0.4967 0.0013 0.0013 -0.0000 -0.8668 -0.0037 -0.0010 -0.0013 0.0342 -0.0035 0.0020 0.0005 -0.0000 0.0000 -0.0000 -0.0000 0.0017 0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0224 0.0012 0.0132 -0.0011 ( 66.74%) -0.8169* C 21 s( 21.85%)p 3.57( 77.94%)d 0.01( 0.22%) -0.0002 -0.4672 -0.0122 -0.0035 -0.0005 0.8790 -0.0403 -0.0113 0.0015 -0.0707 0.0002 0.0015 0.0006 0.0000 0.0000 0.0000 0.0000 0.0054 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0389 -0.0045 0.0245 0.0018 332. (0.02321) BD*( 1) C 2 - C 3 ( 49.09%) 0.7006* C 2 s( 37.87%)p 1.64( 62.06%)d 0.00( 0.07%) -0.0000 0.6154 0.0014 -0.0032 -0.0002 -0.7843 0.0009 0.0016 -0.0030 0.0730 0.0047 0.0065 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0018 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 0.0123 0.0132 -0.0199 0.0041 ( 50.91%) -0.7135* C 3 s( 35.11%)p 1.84( 64.76%)d 0.00( 0.14%) 0.0001 0.5924 0.0093 -0.0006 0.0004 0.7873 -0.0029 -0.0085 0.0014 -0.1649 0.0233 0.0004 0.0026 0.0000 -0.0000 0.0000 -0.0000 -0.0039 -0.0043 -0.0000 0.0000 0.0000 -0.0000 0.0197 0.0092 -0.0288 0.0040 333. (0.02328) BD*( 1) C 2 - C 7 ( 49.03%) 0.7002* C 2 s( 38.69%)p 1.58( 61.24%)d 0.00( 0.07%) 0.0001 -0.6220 -0.0052 0.0017 -0.0003 -0.5411 0.0101 0.0049 -0.0010 -0.5651 -0.0061 -0.0042 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0115 -0.0134 -0.0000 -0.0000 -0.0000 -0.0000 -0.0006 0.0007 0.0197 -0.0039 ( 50.97%) -0.7139* C 7 s( 35.09%)p 1.85( 64.77%)d 0.00( 0.13%) -0.0001 -0.5923 -0.0100 0.0003 -0.0008 0.4763 0.0147 -0.0065 0.0037 0.6482 -0.0200 -0.0067 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0197 -0.0099 -0.0000 -0.0000 -0.0000 -0.0000 0.0017 0.0036 0.0285 -0.0039 334. (0.39133) BD*( 2) C 2 - C 7 ( 46.01%) 0.6783* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0148 -0.0019 -0.0007 -0.0000 -0.0000 -0.0042 -0.0042 -0.0098 -0.0064 -0.0000 -0.0000 -0.0000 -0.0000 ( 53.99%) -0.7348* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.9997 0.0031 -0.0072 -0.0032 0.0000 -0.0000 0.0157 0.0054 0.0126 0.0006 -0.0000 -0.0000 -0.0000 0.0000 335. (0.01496) BD*( 1) C 3 - C 4 ( 48.75%) 0.6982* C 3 s( 36.32%)p 1.75( 63.59%)d 0.00( 0.09%) 0.0001 -0.6025 -0.0141 0.0013 0.0002 0.2994 -0.0417 0.0022 -0.0007 -0.7378 -0.0018 0.0078 -0.0015 -0.0000 0.0000 -0.0000 0.0000 0.0028 0.0090 0.0000 -0.0000 -0.0000 0.0000 0.0152 0.0075 0.0235 -0.0018 ( 51.25%) -0.7159* C 4 s( 35.21%)p 1.84( 64.67%)d 0.00( 0.12%) -0.0001 -0.5933 0.0119 -0.0000 -0.0003 -0.2649 -0.0330 0.0079 -0.0028 0.7579 -0.0292 -0.0095 0.0011 -0.0000 -0.0000 0.0000 0.0000 0.0174 0.0052 -0.0000 -0.0000 -0.0000 0.0000 0.0099 0.0092 0.0256 -0.0042 336. (0.30900) BD*( 2) C 3 - C 4 ( 48.03%) 0.6930* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.9996 -0.0130 -0.0154 -0.0016 -0.0000 -0.0000 -0.0099 0.0039 -0.0116 -0.0078 0.0000 -0.0000 -0.0000 0.0000 ( 51.97%) -0.7209* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0068 -0.0133 -0.0016 -0.0000 0.0000 -0.0165 -0.0022 0.0098 0.0051 0.0000 -0.0000 -0.0000 -0.0000 337. (0.01404) BD*( 1) C 3 - H 12 ( 39.05%) 0.6249* C 3 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) -0.0004 0.5326 -0.0194 0.0016 -0.0003 -0.5369 0.0060 -0.0027 0.0018 -0.6531 -0.0205 0.0019 0.0012 0.0000 -0.0000 0.0000 -0.0000 0.0122 0.0114 -0.0000 0.0000 0.0000 -0.0000 -0.0090 0.0009 -0.0132 -0.0005 ( 60.95%) -0.7807* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0006 0.0142 0.0139 -0.0000 338. (0.01520) BD*( 1) C 4 - C 5 ( 49.71%) 0.7051* C 4 s( 35.80%)p 1.79( 64.10%)d 0.00( 0.11%) -0.0001 -0.5982 0.0103 0.0016 0.0001 -0.4827 -0.0227 0.0104 -0.0024 -0.6371 0.0389 0.0054 0.0007 -0.0000 -0.0000 0.0000 0.0000 -0.0184 -0.0092 -0.0000 -0.0000 -0.0000 0.0000 -0.0028 0.0038 0.0244 -0.0039 ( 50.29%) -0.7091* C 5 s( 35.25%)p 1.83( 64.63%)d 0.00( 0.11%) -0.0000 -0.5936 0.0106 0.0010 -0.0001 0.5247 -0.0423 -0.0041 -0.0012 0.6074 0.0126 -0.0118 0.0007 -0.0000 -0.0000 0.0000 0.0000 -0.0175 -0.0095 -0.0000 -0.0000 0.0000 -0.0000 0.0098 -0.0002 0.0247 -0.0050 339. (0.01270) BD*( 1) C 4 - H 11 ( 38.46%) 0.6202* C 4 s( 28.85%)p 2.46( 71.11%)d 0.00( 0.05%) -0.0004 0.5368 0.0179 0.0015 -0.0002 -0.8333 -0.0180 -0.0041 0.0021 0.1279 0.0007 0.0005 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0020 -0.0040 0.0000 0.0000 0.0000 -0.0000 0.0164 0.0091 -0.0088 -0.0023 ( 61.54%) -0.7845* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0009 0.0204 -0.0030 -0.0000 340. (0.01506) BD*( 1) C 5 - C 6 ( 50.24%) 0.7088* C 5 s( 35.46%)p 1.82( 64.43%)d 0.00( 0.11%) 0.0000 0.5954 -0.0112 -0.0011 -0.0000 0.7945 -0.0234 -0.0110 -0.0002 -0.1047 -0.0377 0.0058 -0.0012 0.0000 0.0000 -0.0000 -0.0000 -0.0119 -0.0009 0.0000 0.0000 -0.0000 0.0000 0.0162 0.0094 -0.0248 0.0050 ( 49.76%) -0.7054* C 6 s( 36.01%)p 1.77( 63.89%)d 0.00( 0.11%) 0.0001 0.5999 -0.0115 -0.0021 -0.0004 -0.7832 0.0097 0.0109 -0.0012 0.1525 -0.0440 0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0187 0.0089 -0.0244 0.0040 341. (0.27947) BD*( 2) C 5 - C 6 ( 50.51%) 0.7107* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0131 0.0127 0.0034 0.0000 0.0000 0.0130 0.0040 -0.0178 0.0017 0.0000 0.0000 0.0000 0.0000 ( 49.49%) -0.7035* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0141 0.0124 0.0019 0.0000 0.0000 -0.0163 -0.0045 -0.0121 0.0018 0.0000 0.0000 0.0000 0.0000 342. (0.01293) BD*( 1) C 5 - H 10 ( 38.42%) 0.6198* C 5 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.05%) 0.0004 -0.5396 -0.0177 -0.0018 0.0000 0.3002 0.0064 0.0017 -0.0005 -0.7859 -0.0166 -0.0049 0.0013 -0.0000 -0.0000 0.0000 0.0000 0.0116 0.0059 -0.0000 -0.0000 0.0000 -0.0000 0.0129 0.0066 0.0084 0.0025 ( 61.58%) -0.7847* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0008 -0.0072 0.0190 -0.0000 343. (0.01498) BD*( 1) C 6 - C 7 ( 51.33%) 0.7165* C 6 s( 34.99%)p 1.85( 64.89%)d 0.00( 0.12%) 0.0001 0.5915 -0.0102 0.0000 0.0006 0.3085 -0.0436 -0.0006 -0.0010 -0.7428 -0.0007 0.0122 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0081 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.0059 -0.0258 0.0044 ( 48.67%) -0.6976* C 7 s( 35.99%)p 1.78( 63.92%)d 0.00( 0.09%) -0.0001 0.5997 0.0132 -0.0010 -0.0004 -0.2738 -0.0322 0.0070 -0.0018 0.7499 -0.0271 -0.0048 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.0091 -0.0237 0.0025 344. (0.01263) BD*( 1) C 6 - H 9 ( 38.48%) 0.6203* C 6 s( 28.85%)p 2.46( 71.10%)d 0.00( 0.05%) 0.0004 -0.5369 -0.0175 -0.0019 0.0001 -0.5372 -0.0129 -0.0027 0.0016 -0.6497 -0.0120 -0.0033 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0167 -0.0093 -0.0000 -0.0000 -0.0000 -0.0000 0.0006 0.0028 0.0087 0.0024 ( 61.52%) -0.7843* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0008 0.0130 0.0158 -0.0000 345. (0.01357) BD*( 1) C 7 - H 8 ( 38.72%) 0.6223* C 7 s( 28.76%)p 2.48( 71.19%)d 0.00( 0.05%) 0.0003 -0.5359 0.0189 -0.0009 0.0004 -0.8343 -0.0100 0.0003 0.0016 0.1242 0.0166 -0.0014 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0099 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0110 -0.0114 0.0127 0.0010 ( 61.28%) -0.7828* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0006 0.0198 -0.0010 -0.0000 346. (0.00435) BD*( 1) C 13 - H 14 ( 38.52%) 0.6206* C 13 s( 26.18%)p 2.82( 73.69%)d 0.01( 0.13%) 0.0001 -0.5116 0.0019 0.0003 0.0001 -0.2960 -0.0133 0.0005 -0.0000 -0.4214 -0.0172 0.0020 -0.0002 -0.6864 0.0076 -0.0030 0.0001 -0.0161 0.0024 -0.0180 -0.0009 -0.0256 -0.0019 0.0051 -0.0002 -0.0066 -0.0035 ( 61.48%) -0.7841* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0000 -0.0003 0.0033 0.0061 0.0156 347. (0.00487) BD*( 1) C 13 - H 15 ( 38.80%) 0.6229* C 13 s( 26.34%)p 2.79( 73.53%)d 0.00( 0.13%) -0.0000 0.5133 -0.0009 0.0005 -0.0001 -0.8570 -0.0068 -0.0018 0.0001 -0.0018 0.0112 -0.0023 0.0005 -0.0120 -0.0200 0.0033 -0.0006 -0.0051 0.0014 0.0113 -0.0033 -0.0007 0.0017 0.0292 0.0023 -0.0167 -0.0021 ( 61.20%) -0.7823* H 15 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0003 0.0175 0.0018 -0.0043 348. (0.00541) BD*( 1) C 13 - H 16 ( 38.98%) 0.6244* C 13 s( 25.82%)p 2.87( 74.03%)d 0.01( 0.14%) -0.0001 0.5082 -0.0014 -0.0021 -0.0001 0.3063 0.0133 -0.0012 0.0004 -0.8035 -0.0015 -0.0040 0.0007 -0.0176 -0.0196 0.0038 -0.0010 -0.0246 0.0005 -0.0067 0.0040 0.0103 -0.0021 -0.0192 -0.0021 -0.0165 -0.0023 ( 61.02%) -0.7811* H 16 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0005 0.0004 -0.0036 0.0166 -0.0037 349. (0.00435) BD*( 1) C 17 - H 18 ( 38.52%) 0.6206* C 17 s( 26.18%)p 2.82( 73.69%)d 0.01( 0.13%) 0.0001 -0.5116 0.0019 0.0003 0.0001 -0.2960 -0.0133 0.0005 -0.0000 -0.4214 -0.0172 0.0020 -0.0002 0.6864 -0.0076 0.0030 -0.0001 -0.0161 0.0024 0.0180 0.0009 0.0256 0.0019 0.0051 -0.0002 -0.0066 -0.0035 ( 61.48%) -0.7841* H 18 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0000 -0.0003 0.0033 0.0061 -0.0156 350. (0.00541) BD*( 1) C 17 - H 19 ( 38.98%) 0.6244* C 17 s( 25.82%)p 2.87( 74.03%)d 0.01( 0.14%) -0.0001 0.5082 -0.0014 -0.0021 -0.0001 0.3063 0.0133 -0.0012 0.0004 -0.8035 -0.0015 -0.0040 0.0007 0.0176 0.0196 -0.0038 0.0010 -0.0246 0.0005 0.0067 -0.0040 -0.0103 0.0021 -0.0192 -0.0021 -0.0165 -0.0023 ( 61.02%) -0.7811* H 19 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0005 0.0004 -0.0036 0.0166 0.0037 351. (0.00487) BD*( 1) C 17 - H 20 ( 38.80%) 0.6229* C 17 s( 26.34%)p 2.79( 73.53%)d 0.00( 0.13%) -0.0000 0.5133 -0.0009 0.0005 -0.0001 -0.8570 -0.0068 -0.0018 0.0001 -0.0018 0.0112 -0.0023 0.0005 0.0120 0.0200 -0.0033 0.0006 -0.0051 0.0014 -0.0113 0.0033 0.0007 -0.0017 0.0292 0.0023 -0.0167 -0.0021 ( 61.20%) -0.7823* H 20 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0003 0.0175 0.0018 0.0043 352. (0.00518) BD*( 1) C 21 - H 22 ( 38.56%) 0.6209* C 21 s( 26.21%)p 2.81( 73.66%)d 0.01( 0.13%) 0.0001 -0.5119 0.0026 0.0001 0.0002 -0.3011 0.0185 -0.0040 0.0005 -0.3823 -0.0114 0.0003 -0.0003 0.7065 0.0101 0.0009 0.0001 -0.0055 -0.0020 0.0097 0.0039 0.0254 -0.0003 0.0070 -0.0000 -0.0224 -0.0002 ( 61.44%) -0.7839* H 22 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0003 -0.0003 0.0096 0.0059 -0.0127 353. (0.00518) BD*( 1) C 21 - H 23 ( 38.56%) 0.6209* C 21 s( 26.21%)p 2.81( 73.66%)d 0.01( 0.13%) 0.0001 -0.5119 0.0026 0.0001 0.0002 -0.3011 0.0185 -0.0040 0.0005 -0.3823 -0.0114 0.0003 -0.0003 -0.7065 -0.0101 -0.0009 -0.0001 -0.0055 -0.0020 -0.0097 -0.0039 -0.0254 0.0003 0.0070 -0.0000 -0.0224 -0.0002 ( 61.44%) -0.7839* H 23 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0003 -0.0003 0.0096 0.0059 0.0127 354. (0.00476) BD*( 1) C 21 - H 24 ( 38.74%) 0.6224* C 21 s( 25.72%)p 2.88( 74.14%)d 0.01( 0.14%) -0.0001 0.5071 -0.0001 -0.0020 0.0001 0.2004 -0.0216 0.0048 -0.0009 -0.8370 -0.0145 -0.0016 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0051 0.0000 -0.0000 -0.0000 0.0000 -0.0315 -0.0011 -0.0193 0.0014 ( 61.26%) -0.7827* H 24 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0005 -0.0081 0.0146 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. BD ( 1) N 1 - C 21 90.0 356.5 90.0 357.8 1.4 90.0 175.3 1.2 5. BD ( 1) C 2 - C 3 90.0 171.2 90.0 173.8 2.6 90.0 349.9 1.3 6. BD ( 1) C 2 - C 7 90.0 50.5 90.0 47.6 2.8 90.0 231.8 1.3 7. BD ( 2) C 2 - C 7 90.0 50.5 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 110.7 90.0 109.5 1.2 90.0 292.1 1.4 9. BD ( 2) C 3 - C 4 90.0 110.7 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 3 - H 12 90.0 229.4 90.0 231.6 2.2 -- -- -- 11. BD ( 1) C 4 - C 5 90.0 51.0 90.0 50.0 1.1 -- -- -- 13. BD ( 1) C 5 - C 6 90.0 350.7 -- -- -- 90.0 171.8 1.1 14. BD ( 2) C 5 - C 6 90.0 350.7 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 6 - C 7 90.0 291.3 90.0 289.7 1.6 90.0 112.7 1.4 18. BD ( 1) C 7 - H 8 90.0 352.9 90.0 350.6 2.2 -- -- -- 19. BD ( 1) C 13 - H 14 36.4 55.5 38.1 54.7 1.8 -- -- -- 20. BD ( 1) C 13 - H 15 90.1 180.4 91.9 179.5 2.1 -- -- -- 21. BD ( 1) C 13 - H 16 90.7 290.4 92.3 291.5 1.9 -- -- -- 22. BD ( 1) C 17 - H 18 143.6 55.5 141.9 54.7 1.8 -- -- -- 23. BD ( 1) C 17 - H 19 89.3 290.4 87.7 291.5 1.9 -- -- -- 24. BD ( 1) C 17 - H 20 89.9 180.4 88.1 179.5 2.1 -- -- -- 25. BD ( 1) C 21 - H 22 145.4 50.5 145.9 54.0 2.0 -- -- -- 26. BD ( 1) C 21 - H 23 34.6 50.5 34.1 54.0 2.0 -- -- -- 27. BD ( 1) C 21 - H 24 90.0 284.1 90.0 282.1 2.0 -- -- -- 334. BD*( 2) C 2 - C 7 90.0 50.5 0.0 0.0 90.0 0.0 0.0 90.0 336. BD*( 2) C 3 - C 4 90.0 110.7 0.0 0.0 90.0 0.0 0.0 90.0 341. BD*( 2) C 5 - C 6 90.0 350.7 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 82. RY*( 1) C 3 0.85 2.10 0.038 1. BD ( 1) N 1 - C 2 /170. RY*( 1) C 7 0.76 2.10 0.036 1. BD ( 1) N 1 - C 2 /218. RY*( 2) C 13 0.63 1.76 0.030 1. BD ( 1) N 1 - C 2 /255. RY*( 2) C 17 0.63 1.76 0.030 1. BD ( 1) N 1 - C 2 /291. RY*( 1) C 21 1.03 1.72 0.038 1. BD ( 1) N 1 - C 2 /329. BD*( 1) N 1 - C 13 0.84 0.96 0.025 1. BD ( 1) N 1 - C 2 /330. BD*( 1) N 1 - C 17 0.84 0.96 0.025 1. BD ( 1) N 1 - C 2 /331. BD*( 1) N 1 - C 21 0.80 0.97 0.025 1. BD ( 1) N 1 - C 2 /333. BD*( 1) C 2 - C 7 0.55 1.32 0.024 1. BD ( 1) N 1 - C 2 /335. BD*( 1) C 3 - C 4 1.31 1.33 0.037 1. BD ( 1) N 1 - C 2 /343. BD*( 1) C 6 - C 7 1.17 1.33 0.035 1. BD ( 1) N 1 - C 2 /348. BD*( 1) C 13 - H 16 0.76 1.13 0.026 1. BD ( 1) N 1 - C 2 /350. BD*( 1) C 17 - H 19 0.76 1.13 0.026 1. BD ( 1) N 1 - C 2 /354. BD*( 1) C 21 - H 24 0.63 1.14 0.024 2. BD ( 1) N 1 - C 13 / 60. RY*( 1) C 2 0.55 2.07 0.030 2. BD ( 1) N 1 - C 13 / 62. RY*( 3) C 2 1.11 1.58 0.037 2. BD ( 1) N 1 - C 13 /254. RY*( 1) C 17 1.25 1.67 0.041 2. BD ( 1) N 1 - C 13 /292. RY*( 2) C 21 0.89 1.64 0.034 2. BD ( 1) N 1 - C 13 /328. BD*( 1) N 1 - C 2 1.28 0.99 0.032 2. BD ( 1) N 1 - C 13 /330. BD*( 1) N 1 - C 17 0.68 0.95 0.023 2. BD ( 1) N 1 - C 13 /331. BD*( 1) N 1 - C 21 0.79 0.96 0.025 2. BD ( 1) N 1 - C 13 /333. BD*( 1) C 2 - C 7 1.14 1.30 0.034 2. BD ( 1) N 1 - C 13 /334. BD*( 2) C 2 - C 7 1.50 0.76 0.033 2. BD ( 1) N 1 - C 13 /349. BD*( 1) C 17 - H 18 0.94 1.12 0.029 2. BD ( 1) N 1 - C 13 /352. BD*( 1) C 21 - H 22 1.12 1.12 0.032 3. BD ( 1) N 1 - C 17 / 60. RY*( 1) C 2 0.55 2.07 0.030 3. BD ( 1) N 1 - C 17 / 62. RY*( 3) C 2 1.11 1.58 0.037 3. BD ( 1) N 1 - C 17 /217. RY*( 1) C 13 1.25 1.67 0.041 3. BD ( 1) N 1 - C 17 /292. RY*( 2) C 21 0.89 1.64 0.034 3. BD ( 1) N 1 - C 17 /328. BD*( 1) N 1 - C 2 1.28 0.99 0.032 3. BD ( 1) N 1 - C 17 /329. BD*( 1) N 1 - C 13 0.68 0.95 0.023 3. BD ( 1) N 1 - C 17 /331. BD*( 1) N 1 - C 21 0.79 0.96 0.025 3. BD ( 1) N 1 - C 17 /333. BD*( 1) C 2 - C 7 1.14 1.30 0.034 3. BD ( 1) N 1 - C 17 /334. BD*( 2) C 2 - C 7 1.50 0.76 0.033 3. BD ( 1) N 1 - C 17 /346. BD*( 1) C 13 - H 14 0.94 1.12 0.029 3. BD ( 1) N 1 - C 17 /353. BD*( 1) C 21 - H 23 1.12 1.12 0.032 4. BD ( 1) N 1 - C 21 / 60. RY*( 1) C 2 1.93 2.07 0.057 4. BD ( 1) N 1 - C 21 /218. RY*( 2) C 13 0.85 1.75 0.034 4. BD ( 1) N 1 - C 21 /255. RY*( 2) C 17 0.85 1.75 0.034 4. BD ( 1) N 1 - C 21 /328. BD*( 1) N 1 - C 2 1.21 0.99 0.031 4. BD ( 1) N 1 - C 21 /329. BD*( 1) N 1 - C 13 0.80 0.96 0.025 4. BD ( 1) N 1 - C 21 /330. BD*( 1) N 1 - C 17 0.80 0.96 0.025 4. BD ( 1) N 1 - C 21 /332. BD*( 1) C 2 - C 3 1.90 1.30 0.044 4. BD ( 1) N 1 - C 21 /347. BD*( 1) C 13 - H 15 1.00 1.13 0.030 4. BD ( 1) N 1 - C 21 /351. BD*( 1) C 17 - H 20 1.00 1.13 0.030 5. BD ( 1) C 2 - C 3 / 38. RY*( 1) N 1 1.66 2.06 0.053 5. BD ( 1) C 2 - C 3 /104. RY*( 1) C 4 1.74 1.99 0.053 5. BD ( 1) C 2 - C 3 /105. RY*( 2) C 4 1.39 2.01 0.048 5. BD ( 1) C 2 - C 3 /170. RY*( 1) C 7 1.10 2.06 0.043 5. BD ( 1) C 2 - C 3 /172. RY*( 3) C 7 0.79 2.33 0.039 5. BD ( 1) C 2 - C 3 /331. BD*( 1) N 1 - C 21 2.20 0.94 0.041 5. BD ( 1) C 2 - C 3 /333. BD*( 1) C 2 - C 7 4.67 1.28 0.069 5. BD ( 1) C 2 - C 3 /335. BD*( 1) C 3 - C 4 3.15 1.30 0.057 5. BD ( 1) C 2 - C 3 /337. BD*( 1) C 3 - H 12 1.30 1.15 0.035 5. BD ( 1) C 2 - C 3 /339. BD*( 1) C 4 - H 11 1.92 1.18 0.043 5. BD ( 1) C 2 - C 3 /345. BD*( 1) C 7 - H 8 2.59 1.16 0.049 6. BD ( 1) C 2 - C 7 / 38. RY*( 1) N 1 0.85 2.06 0.038 6. BD ( 1) C 2 - C 7 / 39. RY*( 2) N 1 0.51 2.33 0.031 6. BD ( 1) C 2 - C 7 / 82. RY*( 1) C 3 1.12 2.07 0.043 6. BD ( 1) C 2 - C 7 /148. RY*( 1) C 6 1.64 1.99 0.051 6. BD ( 1) C 2 - C 7 /149. RY*( 2) C 6 1.29 2.06 0.046 6. BD ( 1) C 2 - C 7 /329. BD*( 1) N 1 - C 13 1.05 0.93 0.028 6. BD ( 1) C 2 - C 7 /330. BD*( 1) N 1 - C 17 1.05 0.93 0.028 6. BD ( 1) C 2 - C 7 /332. BD*( 1) C 2 - C 3 4.80 1.28 0.070 6. BD ( 1) C 2 - C 7 /337. BD*( 1) C 3 - H 12 2.42 1.16 0.047 6. BD ( 1) C 2 - C 7 /343. BD*( 1) C 6 - C 7 3.15 1.30 0.057 6. BD ( 1) C 2 - C 7 /344. BD*( 1) C 6 - H 9 1.80 1.18 0.041 6. BD ( 1) C 2 - C 7 /345. BD*( 1) C 7 - H 8 1.49 1.16 0.037 7. BD ( 2) C 2 - C 7 / 84. RY*( 3) C 3 2.02 1.01 0.043 7. BD ( 2) C 2 - C 7 /150. RY*( 3) C 6 1.61 0.81 0.035 7. BD ( 2) C 2 - C 7 /329. BD*( 1) N 1 - C 13 1.86 0.48 0.029 7. BD ( 2) C 2 - C 7 /330. BD*( 1) N 1 - C 17 1.86 0.48 0.029 7. BD ( 2) C 2 - C 7 /336. BD*( 2) C 3 - C 4 18.35 0.31 0.068 7. BD ( 2) C 2 - C 7 /341. BD*( 2) C 5 - C 6 15.72 0.32 0.063 8. BD ( 1) C 3 - C 4 / 60. RY*( 1) C 2 1.90 2.02 0.056 8. BD ( 1) C 3 - C 4 /126. RY*( 1) C 5 1.22 2.00 0.044 8. BD ( 1) C 3 - C 4 /127. RY*( 2) C 5 1.34 2.05 0.047 8. BD ( 1) C 3 - C 4 /328. BD*( 1) N 1 - C 2 5.85 0.94 0.067 8. BD ( 1) C 3 - C 4 /332. BD*( 1) C 2 - C 3 4.03 1.25 0.063 8. BD ( 1) C 3 - C 4 /337. BD*( 1) C 3 - H 12 1.25 1.13 0.034 8. BD ( 1) C 3 - C 4 /338. BD*( 1) C 4 - C 5 2.48 1.28 0.050 8. BD ( 1) C 3 - C 4 /339. BD*( 1) C 4 - H 11 0.86 1.15 0.028 8. BD ( 1) C 3 - C 4 /342. BD*( 1) C 5 - H 10 2.16 1.16 0.045 9. BD ( 2) C 3 - C 4 / 62. RY*( 3) C 2 0.69 1.09 0.027 9. BD ( 2) C 3 - C 4 /128. RY*( 3) C 5 1.12 0.72 0.028 9. BD ( 2) C 3 - C 4 /334. BD*( 2) C 2 - C 7 22.63 0.27 0.070 9. BD ( 2) C 3 - C 4 /341. BD*( 2) C 5 - C 6 18.11 0.30 0.066 10. BD ( 1) C 3 - H 12 / 61. RY*( 2) C 2 2.03 1.82 0.055 10. BD ( 1) C 3 - H 12 / 64. RY*( 5) C 2 0.65 2.53 0.036 10. BD ( 1) C 3 - H 12 / 69. RY*( 10) C 2 0.59 2.68 0.036 10. BD ( 1) C 3 - H 12 /104. RY*( 1) C 4 1.32 1.79 0.044 10. BD ( 1) C 3 - H 12 /328. BD*( 1) N 1 - C 2 0.89 0.77 0.024 10. BD ( 1) C 3 - H 12 /332. BD*( 1) C 2 - C 3 0.75 1.08 0.025 10. BD ( 1) C 3 - H 12 /333. BD*( 1) C 2 - C 7 4.88 1.09 0.065 10. BD ( 1) C 3 - H 12 /335. BD*( 1) C 3 - C 4 0.92 1.10 0.029 10. BD ( 1) C 3 - H 12 /338. BD*( 1) C 4 - C 5 3.41 1.11 0.055 10. BD ( 1) C 3 - H 12 /339. BD*( 1) C 4 - H 11 0.51 0.98 0.020 11. BD ( 1) C 4 - C 5 / 82. RY*( 1) C 3 1.17 2.03 0.044 11. BD ( 1) C 4 - C 5 / 83. RY*( 2) C 3 1.57 2.12 0.052 11. BD ( 1) C 4 - C 5 /148. RY*( 1) C 6 1.20 1.95 0.043 11. BD ( 1) C 4 - C 5 /149. RY*( 2) C 6 1.52 2.02 0.050 11. BD ( 1) C 4 - C 5 /335. BD*( 1) C 3 - C 4 2.62 1.27 0.052 11. BD ( 1) C 4 - C 5 /337. BD*( 1) C 3 - H 12 2.61 1.12 0.048 11. BD ( 1) C 4 - C 5 /339. BD*( 1) C 4 - H 11 1.00 1.14 0.030 11. BD ( 1) C 4 - C 5 /340. BD*( 1) C 5 - C 6 2.47 1.28 0.050 11. BD ( 1) C 4 - C 5 /342. BD*( 1) C 5 - H 10 0.90 1.15 0.029 11. BD ( 1) C 4 - C 5 /344. BD*( 1) C 6 - H 9 2.44 1.14 0.047 12. BD ( 1) C 4 - H 11 / 82. RY*( 1) C 3 1.41 1.85 0.046 12. BD ( 1) C 4 - H 11 /126. RY*( 1) C 5 1.33 1.80 0.044 12. BD ( 1) C 4 - H 11 /332. BD*( 1) C 2 - C 3 4.44 1.06 0.061 12. BD ( 1) C 4 - H 11 /335. BD*( 1) C 3 - C 4 0.60 1.08 0.023 12. BD ( 1) C 4 - H 11 /337. BD*( 1) C 3 - H 12 0.59 0.93 0.021 12. BD ( 1) C 4 - H 11 /338. BD*( 1) C 4 - C 5 0.62 1.08 0.023 12. BD ( 1) C 4 - H 11 /340. BD*( 1) C 5 - C 6 3.56 1.09 0.056 12. BD ( 1) C 4 - H 11 /342. BD*( 1) C 5 - H 10 0.54 0.96 0.020 13. BD ( 1) C 5 - C 6 /104. RY*( 1) C 4 1.17 1.96 0.043 13. BD ( 1) C 5 - C 6 /105. RY*( 2) C 4 1.49 1.98 0.049 13. BD ( 1) C 5 - C 6 /170. RY*( 1) C 7 1.22 2.03 0.045 13. BD ( 1) C 5 - C 6 /172. RY*( 3) C 7 1.35 2.30 0.050 13. BD ( 1) C 5 - C 6 /338. BD*( 1) C 4 - C 5 2.47 1.27 0.050 13. BD ( 1) C 5 - C 6 /339. BD*( 1) C 4 - H 11 2.40 1.15 0.047 13. BD ( 1) C 5 - C 6 /342. BD*( 1) C 5 - H 10 0.95 1.15 0.030 13. BD ( 1) C 5 - C 6 /343. BD*( 1) C 6 - C 7 2.53 1.26 0.051 13. BD ( 1) C 5 - C 6 /344. BD*( 1) C 6 - H 9 1.03 1.15 0.031 13. BD ( 1) C 5 - C 6 /345. BD*( 1) C 7 - H 8 2.43 1.13 0.047 14. BD ( 2) C 5 - C 6 /106. RY*( 3) C 4 0.54 0.83 0.021 14. BD ( 2) C 5 - C 6 /174. RY*( 5) C 7 0.72 1.96 0.037 14. BD ( 2) C 5 - C 6 /334. BD*( 2) C 2 - C 7 24.21 0.26 0.071 14. BD ( 2) C 5 - C 6 /336. BD*( 2) C 3 - C 4 21.38 0.27 0.069 15. BD ( 1) C 5 - H 10 /104. RY*( 1) C 4 1.45 1.76 0.045 15. BD ( 1) C 5 - H 10 /108. RY*( 5) C 4 0.54 2.57 0.033 15. BD ( 1) C 5 - H 10 /148. RY*( 1) C 6 1.44 1.76 0.045 15. BD ( 1) C 5 - H 10 /152. RY*( 5) C 6 0.54 2.51 0.033 15. BD ( 1) C 5 - H 10 /335. BD*( 1) C 3 - C 4 3.95 1.07 0.058 15. BD ( 1) C 5 - H 10 /338. BD*( 1) C 4 - C 5 0.61 1.08 0.023 15. BD ( 1) C 5 - H 10 /339. BD*( 1) C 4 - H 11 0.54 0.95 0.020 15. BD ( 1) C 5 - H 10 /340. BD*( 1) C 5 - C 6 0.66 1.09 0.024 15. BD ( 1) C 5 - H 10 /343. BD*( 1) C 6 - C 7 4.00 1.07 0.059 15. BD ( 1) C 5 - H 10 /344. BD*( 1) C 6 - H 9 0.55 0.95 0.020 16. BD ( 1) C 6 - C 7 / 60. RY*( 1) C 2 0.53 2.02 0.029 16. BD ( 1) C 6 - C 7 / 61. RY*( 2) C 2 1.42 1.99 0.048 16. BD ( 1) C 6 - C 7 /126. RY*( 1) C 5 1.18 1.99 0.044 16. BD ( 1) C 6 - C 7 /127. RY*( 2) C 5 1.41 2.04 0.048 16. BD ( 1) C 6 - C 7 /328. BD*( 1) N 1 - C 2 6.55 0.94 0.070 16. BD ( 1) C 6 - C 7 /333. BD*( 1) C 2 - C 7 4.11 1.25 0.064 16. BD ( 1) C 6 - C 7 /340. BD*( 1) C 5 - C 6 2.46 1.28 0.050 16. BD ( 1) C 6 - C 7 /342. BD*( 1) C 5 - H 10 2.20 1.16 0.045 16. BD ( 1) C 6 - C 7 /344. BD*( 1) C 6 - H 9 0.80 1.15 0.027 16. BD ( 1) C 6 - C 7 /345. BD*( 1) C 7 - H 8 1.18 1.13 0.033 17. BD ( 1) C 6 - H 9 /126. RY*( 1) C 5 1.38 1.80 0.045 17. BD ( 1) C 6 - H 9 /170. RY*( 1) C 7 1.40 1.84 0.046 17. BD ( 1) C 6 - H 9 /333. BD*( 1) C 2 - C 7 4.39 1.06 0.061 17. BD ( 1) C 6 - H 9 /338. BD*( 1) C 4 - C 5 3.66 1.08 0.056 17. BD ( 1) C 6 - H 9 /340. BD*( 1) C 5 - C 6 0.66 1.09 0.024 17. BD ( 1) C 6 - H 9 /342. BD*( 1) C 5 - H 10 0.55 0.96 0.021 17. BD ( 1) C 6 - H 9 /343. BD*( 1) C 6 - C 7 0.54 1.07 0.022 17. BD ( 1) C 6 - H 9 /345. BD*( 1) C 7 - H 8 0.58 0.94 0.021 18. BD ( 1) C 7 - H 8 / 60. RY*( 1) C 2 0.85 1.85 0.036 18. BD ( 1) C 7 - H 8 / 61. RY*( 2) C 2 1.45 1.82 0.046 18. BD ( 1) C 7 - H 8 / 64. RY*( 5) C 2 0.78 2.52 0.040 18. BD ( 1) C 7 - H 8 /148. RY*( 1) C 6 1.31 1.79 0.043 18. BD ( 1) C 7 - H 8 /155. RY*( 8) C 6 0.51 4.29 0.042 18. BD ( 1) C 7 - H 8 /328. BD*( 1) N 1 - C 2 0.86 0.77 0.023 18. BD ( 1) C 7 - H 8 /332. BD*( 1) C 2 - C 3 4.84 1.08 0.065 18. BD ( 1) C 7 - H 8 /333. BD*( 1) C 2 - C 7 0.85 1.09 0.027 18. BD ( 1) C 7 - H 8 /340. BD*( 1) C 5 - C 6 3.38 1.11 0.055 18. BD ( 1) C 7 - H 8 /343. BD*( 1) C 6 - C 7 0.86 1.10 0.027 18. BD ( 1) C 7 - H 8 /344. BD*( 1) C 6 - H 9 0.53 0.98 0.020 19. BD ( 1) C 13 - H 14 /330. BD*( 1) N 1 - C 17 3.14 0.76 0.044 20. BD ( 1) C 13 - H 15 /331. BD*( 1) N 1 - C 21 2.83 0.77 0.042 21. BD ( 1) C 13 - H 16 /328. BD*( 1) N 1 - C 2 3.02 0.80 0.044 22. BD ( 1) C 17 - H 18 /329. BD*( 1) N 1 - C 13 3.14 0.76 0.044 23. BD ( 1) C 17 - H 19 /328. BD*( 1) N 1 - C 2 3.02 0.80 0.044 24. BD ( 1) C 17 - H 20 /331. BD*( 1) N 1 - C 21 2.83 0.77 0.042 25. BD ( 1) C 21 - H 22 /329. BD*( 1) N 1 - C 13 2.90 0.76 0.042 26. BD ( 1) C 21 - H 23 /330. BD*( 1) N 1 - C 17 2.90 0.76 0.042 27. BD ( 1) C 21 - H 24 /328. BD*( 1) N 1 - C 2 3.56 0.80 0.048 28. CR ( 1) N 1 / 61. RY*( 2) C 2 0.82 15.59 0.101 28. CR ( 1) N 1 / 63. RY*( 4) C 2 0.52 15.27 0.079 29. CR ( 1) C 2 / 45. RY*( 8) N 1 0.61 11.37 0.075 29. CR ( 1) C 2 / 83. RY*( 2) C 3 1.13 11.52 0.102 29. CR ( 1) C 2 /172. RY*( 3) C 7 1.20 11.70 0.106 29. CR ( 1) C 2 /328. BD*( 1) N 1 - C 2 0.65 10.34 0.074 29. CR ( 1) C 2 /332. BD*( 1) C 2 - C 3 0.63 10.65 0.073 29. CR ( 1) C 2 /333. BD*( 1) C 2 - C 7 0.62 10.66 0.073 29. CR ( 1) C 2 /335. BD*( 1) C 3 - C 4 0.55 10.67 0.068 29. CR ( 1) C 2 /343. BD*( 1) C 6 - C 7 0.54 10.67 0.068 30. CR ( 1) C 3 / 60. RY*( 1) C 2 1.15 11.36 0.102 30. CR ( 1) C 3 / 61. RY*( 2) C 2 1.40 11.33 0.112 30. CR ( 1) C 3 /105. RY*( 2) C 4 1.69 11.32 0.123 30. CR ( 1) C 3 /328. BD*( 1) N 1 - C 2 0.70 10.28 0.077 30. CR ( 1) C 3 /333. BD*( 1) C 2 - C 7 1.05 10.60 0.095 30. CR ( 1) C 3 /338. BD*( 1) C 4 - C 5 0.68 10.62 0.076 31. CR ( 1) C 4 / 83. RY*( 2) C 3 1.42 11.45 0.114 31. CR ( 1) C 4 /127. RY*( 2) C 5 1.50 11.37 0.117 31. CR ( 1) C 4 /332. BD*( 1) C 2 - C 3 0.91 10.58 0.088 31. CR ( 1) C 4 /340. BD*( 1) C 5 - C 6 0.65 10.61 0.075 32. CR ( 1) C 5 /105. RY*( 2) C 4 1.43 11.31 0.113 32. CR ( 1) C 5 /149. RY*( 2) C 6 1.52 11.36 0.117 32. CR ( 1) C 5 /335. BD*( 1) C 3 - C 4 0.73 10.60 0.079 32. CR ( 1) C 5 /343. BD*( 1) C 6 - C 7 0.74 10.59 0.079 33. CR ( 1) C 6 /127. RY*( 2) C 5 1.57 11.37 0.119 33. CR ( 1) C 6 /172. RY*( 3) C 7 1.38 11.63 0.113 33. CR ( 1) C 6 /333. BD*( 1) C 2 - C 7 0.89 10.59 0.087 33. CR ( 1) C 6 /338. BD*( 1) C 4 - C 5 0.67 10.61 0.075 34. CR ( 1) C 7 / 60. RY*( 1) C 2 2.42 11.36 0.148 34. CR ( 1) C 7 /149. RY*( 2) C 6 1.56 11.37 0.119 34. CR ( 1) C 7 /328. BD*( 1) N 1 - C 2 0.88 10.28 0.086 34. CR ( 1) C 7 /332. BD*( 1) C 2 - C 3 1.07 10.59 0.095 34. CR ( 1) C 7 /340. BD*( 1) C 5 - C 6 0.68 10.62 0.076 35. CR ( 1) C 13 /244. RY*( 1) H 15 0.52 11.21 0.068 35. CR ( 1) C 13 /328. BD*( 1) N 1 - C 2 0.56 10.34 0.069 35. CR ( 1) C 13 /329. BD*( 1) N 1 - C 13 0.58 10.31 0.069 36. CR ( 1) C 17 /286. RY*( 1) H 20 0.52 11.21 0.068 36. CR ( 1) C 17 /328. BD*( 1) N 1 - C 2 0.56 10.34 0.069 36. CR ( 1) C 17 /330. BD*( 1) N 1 - C 17 0.58 10.31 0.069 37. CR ( 1) C 21 /324. RY*( 2) H 24 0.57 12.28 0.074 37. CR ( 1) C 21 /328. BD*( 1) N 1 - C 2 0.60 10.34 0.071 37. CR ( 1) C 21 /331. BD*( 1) N 1 - C 21 0.52 10.31 0.066 334. BD*( 2) C 2 - C 7 / 84. RY*( 3) C 3 0.60 0.71 0.042 334. BD*( 2) C 2 - C 7 /150. RY*( 3) C 6 0.61 0.52 0.036 334. BD*( 2) C 2 - C 7 /171. RY*( 2) C 7 2.80 0.68 0.088 334. BD*( 2) C 2 - C 7 /329. BD*( 1) N 1 - C 13 0.95 0.19 0.026 334. BD*( 2) C 2 - C 7 /330. BD*( 1) N 1 - C 17 0.95 0.19 0.026 334. BD*( 2) C 2 - C 7 /336. BD*( 2) C 3 - C 4 165.11 0.02 0.080 334. BD*( 2) C 2 - C 7 /341. BD*( 2) C 5 - C 6 100.06 0.03 0.083 336. BD*( 2) C 3 - C 4 / 87. RY*( 6) C 3 0.70 1.76 0.079 336. BD*( 2) C 3 - C 4 /106. RY*( 3) C 4 2.24 0.56 0.080 336. BD*( 2) C 3 - C 4 /122. RY*( 19) C 4 0.62 0.53 0.041 336. BD*( 2) C 3 - C 4 /341. BD*( 2) C 5 - C 6 208.13 0.01 0.083 341. BD*( 2) C 5 - C 6 /128. RY*( 3) C 5 2.10 0.42 0.071 341. BD*( 2) C 5 - C 6 /139. RY*( 14) C 5 0.59 0.49 0.041 341. BD*( 2) C 5 - C 6 /150. RY*( 3) C 6 1.12 0.49 0.056 341. BD*( 2) C 5 - C 6 /166. RY*( 19) C 6 0.72 0.47 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H14N) 1. BD ( 1) N 1 - C 2 1.98112 -0.90708 335(v),343(v),291(v),82(v) 329(g),330(g),331(g),348(v) 350(v),170(v),354(v),218(v) 255(v),333(g) 2. BD ( 1) N 1 - C 13 1.98126 -0.88962 334(v),328(g),254(v),333(v) 352(v),62(v),349(v),292(v) 331(g),330(g),60(v) 3. BD ( 1) N 1 - C 17 1.98126 -0.88962 334(v),328(g),217(v),333(v) 353(v),62(v),346(v),292(v) 331(g),329(g),60(v) 4. BD ( 1) N 1 - C 21 1.98460 -0.89816 60(v),332(v),328(g),347(v) 351(v),218(v),255(v),329(g) 330(g) 5. BD ( 1) C 2 - C 3 1.97310 -0.87221 333(g),335(g),345(v),331(v) 339(v),104(v),38(v),105(v) 337(g),170(v),172(v) 6. BD ( 1) C 2 - C 7 1.97433 -0.87652 332(g),343(g),337(v),344(v) 148(v),345(g),149(v),82(v) 329(v),330(v),38(v),39(v) 7. BD ( 2) C 2 - C 7 1.72194 -0.42546 336(v),341(v),84(v),329(v) 330(v),150(v) 8. BD ( 1) C 3 - C 4 1.97252 -0.84764 328(v),332(g),338(g),342(v) 60(v),127(v),337(g),126(v) 339(g) 9. BD ( 2) C 3 - C 4 1.65791 -0.39999 334(v),341(v),128(v),62(v) 10. BD ( 1) C 3 - H 12 1.97462 -0.67646 333(v),338(v),61(v),104(v) 335(g),328(v),332(g),64(v) 69(v),339(v) 11. BD ( 1) C 4 - C 5 1.97951 -0.83870 335(g),337(v),340(g),344(v) 83(v),149(v),148(v),82(v) 339(g),342(g) 12. BD ( 1) C 4 - H 11 1.97772 -0.65153 332(v),340(v),82(v),126(v) 338(g),335(g),337(v),342(v) 13. BD ( 1) C 5 - C 6 1.97987 -0.84142 343(g),338(g),345(v),339(v) 105(v),172(v),170(v),104(v) 344(g),342(g) 14. BD ( 2) C 5 - C 6 1.62675 -0.38869 334(v),336(v),174(v),106(v) 15. BD ( 1) C 5 - H 10 1.97806 -0.64771 343(v),335(v),104(v),148(v) 340(g),338(g),344(v),108(v) 152(v),339(v) 16. BD ( 1) C 6 - C 7 1.97165 -0.84288 328(v),333(g),340(g),342(v) 61(v),127(v),126(v),345(g) 344(g),60(v) 17. BD ( 1) C 6 - H 9 1.97756 -0.65061 333(v),338(v),170(v),126(v) 340(g),345(v),342(v),343(g) 18. BD ( 1) C 7 - H 8 1.97352 -0.67484 332(v),340(v),61(v),148(v) 328(v),343(g),60(v),333(g) 64(v),344(v),155(v) 19. BD ( 1) C 13 - H 14 1.99015 -0.70108 330(v) 20. BD ( 1) C 13 - H 15 1.99031 -0.70499 331(v) 21. BD ( 1) C 13 - H 16 1.98966 -0.70348 328(v) 22. BD ( 1) C 17 - H 18 1.99015 -0.70108 329(v) 23. BD ( 1) C 17 - H 19 1.98966 -0.70348 328(v) 24. BD ( 1) C 17 - H 20 1.99031 -0.70499 331(v) 25. BD ( 1) C 21 - H 22 1.99051 -0.70618 329(v) 26. BD ( 1) C 21 - H 23 1.99051 -0.70618 330(v) 27. BD ( 1) C 21 - H 24 1.98919 -0.70469 328(v) 28. CR ( 1) N 1 1.99946 -14.44437 61(v),63(v) 29. CR ( 1) C 2 1.99885 -10.24368 172(v),83(v),328(g),332(g) 333(g),45(v),335(v),343(v) 30. CR ( 1) C 3 1.99900 -10.18428 105(v),61(v),60(v),333(v) 328(v),338(v) 31. CR ( 1) C 4 1.99916 -10.17555 127(v),83(v),332(v),340(v) 32. CR ( 1) C 5 1.99915 -10.17022 149(v),105(v),343(v),335(v) 33. CR ( 1) C 6 1.99916 -10.17498 127(v),172(v),333(v),338(v) 34. CR ( 1) C 7 1.99899 -10.18415 60(v),149(v),332(v),328(v) 340(v) 35. CR ( 1) C 13 1.99928 -10.24720 329(g),328(v),244(v) 36. CR ( 1) C 17 1.99928 -10.24720 330(g),328(v),286(v) 37. CR ( 1) C 21 1.99930 -10.24774 328(v),324(v),331(g) 38. RY*( 1) N 1 0.00296 1.18539 39. RY*( 2) N 1 0.00083 1.44968 40. RY*( 3) N 1 0.00078 1.84856 41. RY*( 4) N 1 0.00074 1.42734 42. RY*( 5) N 1 0.00067 1.63136 43. RY*( 6) N 1 0.00051 1.51593 44. RY*( 7) N 1 0.00028 1.55924 45. RY*( 8) N 1 0.00025 1.12823 46. RY*( 9) N 1 0.00022 2.19204 47. RY*( 10) N 1 0.00015 1.68686 48. RY*( 11) N 1 0.00013 1.39988 49. RY*( 12) N 1 0.00009 3.42546 50. RY*( 13) N 1 0.00007 2.82398 51. RY*( 14) N 1 0.00005 3.65175 52. RY*( 15) N 1 0.00005 3.25232 53. RY*( 16) N 1 0.00003 2.71066 54. RY*( 17) N 1 0.00002 6.16124 55. RY*( 18) N 1 0.00001 3.21346 56. RY*( 19) N 1 0.00001 3.85439 57. RY*( 20) N 1 0.00000 3.73344 58. RY*( 21) N 1 0.00001 4.09859 59. RY*( 22) N 1 0.00000 30.22873 60. RY*( 1) C 2 0.00578 1.17641 61. RY*( 2) C 2 0.00555 1.14715 62. RY*( 3) C 2 0.00360 0.68775 63. RY*( 4) C 2 0.00217 0.82663 64. RY*( 5) C 2 0.00118 1.84974 65. RY*( 6) C 2 0.00087 2.21369 66. RY*( 7) C 2 0.00070 0.70106 67. RY*( 8) C 2 0.00069 2.36765 68. RY*( 9) C 2 0.00036 0.90696 69. RY*( 10) C 2 0.00034 1.99892 70. RY*( 11) C 2 0.00026 2.92076 71. RY*( 12) C 2 0.00012 1.66252 72. RY*( 13) C 2 0.00010 1.47997 73. RY*( 14) C 2 0.00008 2.36404 74. RY*( 15) C 2 0.00006 1.90371 75. RY*( 16) C 2 0.00005 3.46052 76. RY*( 17) C 2 0.00005 2.40619 77. RY*( 18) C 2 0.00003 3.34574 78. RY*( 19) C 2 0.00000 20.28143 79. RY*( 20) C 2 0.00001 2.20502 80. RY*( 21) C 2 0.00000 2.57431 81. RY*( 22) C 2 0.00001 3.42819 82. RY*( 1) C 3 0.00539 1.19418 83. RY*( 2) C 3 0.00184 1.27807 84. RY*( 3) C 3 0.00159 0.58061 85. RY*( 4) C 3 0.00084 1.67253 86. RY*( 5) C 3 0.00047 1.99151 87. RY*( 6) C 3 0.00042 1.64458 88. RY*( 7) C 3 0.00023 1.80434 89. RY*( 8) C 3 0.00011 1.80308 90. RY*( 9) C 3 0.00008 2.37145 91. RY*( 10) C 3 0.00008 0.87365 92. RY*( 11) C 3 0.00005 3.58103 93. RY*( 12) C 3 0.00002 0.72063 94. RY*( 13) C 3 0.00002 2.73433 95. RY*( 14) C 3 0.00002 1.20684 96. RY*( 15) C 3 0.00002 2.96814 97. RY*( 16) C 3 0.00002 2.43207 98. RY*( 17) C 3 0.00000 3.01517 99. RY*( 18) C 3 0.00001 2.60134 100. RY*( 19) C 3 0.00000 17.03028 101. RY*( 20) C 3 0.00000 2.69587 102. RY*( 21) C 3 0.00000 2.57732 103. RY*( 22) C 3 0.00000 3.36823 104. RY*( 1) C 4 0.00645 1.11667 105. RY*( 2) C 4 0.00215 1.14055 106. RY*( 3) C 4 0.00097 0.44361 107. RY*( 4) C 4 0.00066 1.94527 108. RY*( 5) C 4 0.00046 1.92124 109. RY*( 6) C 4 0.00037 2.34922 110. RY*( 7) C 4 0.00014 1.67135 111. RY*( 8) C 4 0.00013 2.10201 112. RY*( 9) C 4 0.00004 3.28485 113. RY*( 10) C 4 0.00005 1.97130 114. RY*( 11) C 4 0.00004 3.22584 115. RY*( 12) C 4 0.00002 2.32086 116. RY*( 13) C 4 0.00001 1.86460 117. RY*( 14) C 4 0.00001 1.34364 118. RY*( 15) C 4 0.00001 1.36505 119. RY*( 16) C 4 0.00000 2.85554 120. RY*( 17) C 4 0.00000 2.89465 121. RY*( 18) C 4 0.00001 1.44217 122. RY*( 19) C 4 0.00001 0.41064 123. RY*( 20) C 4 0.00000 17.67029 124. RY*( 21) C 4 0.00001 2.65033 125. RY*( 22) C 4 0.00000 3.35662 126. RY*( 1) C 5 0.00600 1.15055 127. RY*( 2) C 5 0.00216 1.19913 128. RY*( 3) C 5 0.00065 0.31620 129. RY*( 4) C 5 0.00064 1.93904 130. RY*( 5) C 5 0.00060 1.44821 131. RY*( 6) C 5 0.00033 2.78135 132. RY*( 7) C 5 0.00012 2.02014 133. RY*( 8) C 5 0.00010 2.71115 134. RY*( 9) C 5 0.00004 1.33085 135. RY*( 10) C 5 0.00004 2.89447 136. RY*( 11) C 5 0.00002 3.50589 137. RY*( 12) C 5 0.00002 2.40582 138. RY*( 13) C 5 0.00002 2.68871 139. RY*( 14) C 5 0.00001 0.38255 140. RY*( 15) C 5 0.00000 2.65066 141. RY*( 16) C 5 0.00000 1.44731 142. RY*( 17) C 5 0.00000 1.32519 143. RY*( 18) C 5 0.00000 2.57668 144. RY*( 19) C 5 0.00000 1.78778 145. RY*( 20) C 5 0.00000 18.63283 146. RY*( 21) C 5 0.00000 1.08686 147. RY*( 22) C 5 0.00000 3.18535 148. RY*( 1) C 6 0.00643 1.11629 149. RY*( 2) C 6 0.00212 1.18542 150. RY*( 3) C 6 0.00089 0.38850 151. RY*( 4) C 6 0.00066 1.92058 152. RY*( 5) C 6 0.00048 1.85841 153. RY*( 6) C 6 0.00038 2.42463 154. RY*( 7) C 6 0.00013 1.45179 155. RY*( 8) C 6 0.00011 3.61945 156. RY*( 9) C 6 0.00005 1.59108 157. RY*( 10) C 6 0.00005 2.53704 158. RY*( 11) C 6 0.00002 2.08363 159. RY*( 12) C 6 0.00002 2.59637 160. RY*( 13) C 6 0.00003 3.13650 161. RY*( 14) C 6 0.00000 3.45548 162. RY*( 15) C 6 0.00000 17.60857 163. RY*( 16) C 6 0.00000 1.88579 164. RY*( 17) C 6 0.00000 1.08137 165. RY*( 18) C 6 0.00000 2.69582 166. RY*( 19) C 6 0.00001 0.36226 167. RY*( 20) C 6 0.00000 2.65545 168. RY*( 21) C 6 0.00000 0.70285 169. RY*( 22) C 6 0.00000 3.12949 170. RY*( 1) C 7 0.00512 1.18917 171. RY*( 2) C 7 0.00180 0.54975 172. RY*( 3) C 7 0.00173 1.45521 173. RY*( 4) C 7 0.00083 1.80870 174. RY*( 5) C 7 0.00047 1.57140 175. RY*( 6) C 7 0.00041 1.63122 176. RY*( 7) C 7 0.00021 1.87207 177. RY*( 8) C 7 0.00012 0.72112 178. RY*( 9) C 7 0.00010 1.69850 179. RY*( 10) C 7 0.00008 2.67024 180. RY*( 11) C 7 0.00004 3.48458 181. RY*( 12) C 7 0.00003 3.32717 182. RY*( 13) C 7 0.00004 1.79016 183. RY*( 14) C 7 0.00002 2.18312 184. RY*( 15) C 7 0.00002 1.94603 185. RY*( 16) C 7 0.00000 3.16293 186. RY*( 17) C 7 0.00000 18.00959 187. RY*( 18) C 7 0.00000 2.63099 188. RY*( 19) C 7 0.00000 2.01151 189. RY*( 20) C 7 0.00000 2.30042 190. RY*( 21) C 7 0.00001 0.82603 191. RY*( 22) C 7 0.00000 3.36058 192. RY*( 1) H 8 0.00048 1.35489 193. RY*( 2) H 8 0.00021 1.82211 194. RY*( 3) H 8 0.00015 1.60326 195. RY*( 4) H 8 0.00005 2.45803 196. RY*( 5) H 8 0.00006 2.61386 197. RY*( 1) H 9 0.00035 1.06725 198. RY*( 2) H 9 0.00019 1.78884 199. RY*( 3) H 9 0.00017 1.98398 200. RY*( 4) H 9 0.00004 2.50492 201. RY*( 5) H 9 0.00005 2.47041 202. RY*( 1) H 10 0.00030 1.14041 203. RY*( 2) H 10 0.00020 1.79713 204. RY*( 3) H 10 0.00018 1.96109 205. RY*( 4) H 10 0.00004 2.47479 206. RY*( 5) H 10 0.00004 2.43789 207. RY*( 1) H 11 0.00036 1.06208 208. RY*( 2) H 11 0.00019 1.78936 209. RY*( 3) H 11 0.00017 2.00532 210. RY*( 4) H 11 0.00005 2.44934 211. RY*( 5) H 11 0.00004 2.52847 212. RY*( 1) H 12 0.00047 1.38775 213. RY*( 2) H 12 0.00023 1.81972 214. RY*( 3) H 12 0.00013 1.79568 215. RY*( 4) H 12 0.00004 2.48481 216. RY*( 5) H 12 0.00004 2.46355 217. RY*( 1) C 13 0.00226 0.77641 218. RY*( 2) C 13 0.00202 0.84883 219. RY*( 3) C 13 0.00081 1.23512 220. RY*( 4) C 13 0.00044 0.89882 221. RY*( 5) C 13 0.00030 0.80282 222. RY*( 6) C 13 0.00023 0.97016 223. RY*( 7) C 13 0.00018 0.98541 224. RY*( 8) C 13 0.00008 1.24775 225. RY*( 9) C 13 0.00006 1.56282 226. RY*( 10) C 13 0.00004 2.41037 227. RY*( 11) C 13 0.00001 2.57731 228. RY*( 12) C 13 0.00001 1.66982 229. RY*( 13) C 13 0.00001 0.52175 230. RY*( 14) C 13 0.00001 2.58852 231. RY*( 15) C 13 0.00001 2.50760 232. RY*( 16) C 13 0.00001 2.96237 233. RY*( 17) C 13 0.00001 1.08893 234. RY*( 18) C 13 0.00001 1.03919 235. RY*( 19) C 13 0.00000 3.12821 236. RY*( 20) C 13 0.00001 3.07824 237. RY*( 21) C 13 0.00000 22.27823 238. RY*( 22) C 13 0.00000 3.20977 239. RY*( 1) H 14 0.00030 1.00415 240. RY*( 2) H 14 0.00017 1.91224 241. RY*( 3) H 14 0.00013 1.83635 242. RY*( 4) H 14 0.00006 2.19099 243. RY*( 5) H 14 0.00002 2.15659 244. RY*( 1) H 15 0.00047 0.96271 245. RY*( 2) H 15 0.00021 1.82810 246. RY*( 3) H 15 0.00013 1.83298 247. RY*( 4) H 15 0.00007 2.02887 248. RY*( 5) H 15 0.00003 2.44622 249. RY*( 1) H 16 0.00047 0.69819 250. RY*( 2) H 16 0.00023 1.93586 251. RY*( 3) H 16 0.00011 1.82970 252. RY*( 4) H 16 0.00006 2.07162 253. RY*( 5) H 16 0.00003 2.47571 254. RY*( 1) C 17 0.00226 0.77641 255. RY*( 2) C 17 0.00202 0.84883 256. RY*( 3) C 17 0.00081 1.23512 257. RY*( 4) C 17 0.00044 0.89882 258. RY*( 5) C 17 0.00030 0.80282 259. RY*( 6) C 17 0.00023 0.97016 260. RY*( 7) C 17 0.00018 0.98541 261. RY*( 8) C 17 0.00008 1.24775 262. RY*( 9) C 17 0.00006 1.56282 263. RY*( 10) C 17 0.00004 2.41037 264. RY*( 11) C 17 0.00001 2.57731 265. RY*( 12) C 17 0.00001 1.66982 266. RY*( 13) C 17 0.00001 0.52175 267. RY*( 14) C 17 0.00001 2.58852 268. RY*( 15) C 17 0.00001 2.50760 269. RY*( 16) C 17 0.00001 2.96237 270. RY*( 17) C 17 0.00001 1.08893 271. RY*( 18) C 17 0.00001 1.03919 272. RY*( 19) C 17 0.00000 3.12821 273. RY*( 20) C 17 0.00001 3.07824 274. RY*( 21) C 17 0.00000 22.27823 275. RY*( 22) C 17 0.00000 3.20977 276. RY*( 1) H 18 0.00030 1.00415 277. RY*( 2) H 18 0.00017 1.91224 278. RY*( 3) H 18 0.00013 1.83635 279. RY*( 4) H 18 0.00006 2.19099 280. RY*( 5) H 18 0.00002 2.15659 281. RY*( 1) H 19 0.00047 0.69819 282. RY*( 2) H 19 0.00023 1.93586 283. RY*( 3) H 19 0.00011 1.82970 284. RY*( 4) H 19 0.00006 2.07162 285. RY*( 5) H 19 0.00003 2.47571 286. RY*( 1) H 20 0.00047 0.96271 287. RY*( 2) H 20 0.00021 1.82810 288. RY*( 3) H 20 0.00013 1.83298 289. RY*( 4) H 20 0.00007 2.02887 290. RY*( 5) H 20 0.00003 2.44622 291. RY*( 1) C 21 0.00250 0.81045 292. RY*( 2) C 21 0.00242 0.74889 293. RY*( 3) C 21 0.00093 1.27301 294. RY*( 4) C 21 0.00059 0.83735 295. RY*( 5) C 21 0.00035 0.97965 296. RY*( 6) C 21 0.00025 0.78363 297. RY*( 7) C 21 0.00013 1.43595 298. RY*( 8) C 21 0.00010 0.97251 299. RY*( 9) C 21 0.00005 2.40811 300. RY*( 10) C 21 0.00003 2.08596 301. RY*( 11) C 21 0.00002 2.78775 302. RY*( 12) C 21 0.00001 1.91733 303. RY*( 13) C 21 0.00000 0.91334 304. RY*( 14) C 21 0.00001 0.82098 305. RY*( 15) C 21 0.00001 2.82145 306. RY*( 16) C 21 0.00000 3.17994 307. RY*( 17) C 21 0.00000 22.86697 308. RY*( 18) C 21 0.00000 3.26741 309. RY*( 19) C 21 0.00001 1.01522 310. RY*( 20) C 21 0.00001 2.77761 311. RY*( 21) C 21 0.00000 0.60097 312. RY*( 22) C 21 0.00000 3.21135 313. RY*( 1) H 22 0.00051 0.91501 314. RY*( 2) H 22 0.00021 1.88754 315. RY*( 3) H 22 0.00012 1.85121 316. RY*( 4) H 22 0.00005 2.32477 317. RY*( 5) H 22 0.00003 2.19046 318. RY*( 1) H 23 0.00051 0.91501 319. RY*( 2) H 23 0.00021 1.88754 320. RY*( 3) H 23 0.00012 1.85121 321. RY*( 4) H 23 0.00005 2.32477 322. RY*( 5) H 23 0.00003 2.19046 323. RY*( 1) H 24 0.00040 0.71603 324. RY*( 2) H 24 0.00025 2.03719 325. RY*( 3) H 24 0.00013 1.80241 326. RY*( 4) H 24 0.00005 2.01070 327. RY*( 5) H 24 0.00003 2.52484 328. BD*( 1) N 1 - C 2 0.05497 0.09557 329. BD*( 1) N 1 - C 13 0.02109 0.05790 330. BD*( 1) N 1 - C 17 0.02109 0.05790 331. BD*( 1) N 1 - C 21 0.01850 0.06648 332. BD*( 1) C 2 - C 3 0.02321 0.40422 333. BD*( 1) C 2 - C 7 0.02328 0.41179 334. BD*( 2) C 2 - C 7 0.39133 -0.13330 336(v),341(v),171(g),329(v) 330(v),150(v),84(v) 335. BD*( 1) C 3 - C 4 0.01496 0.42688 336. BD*( 2) C 3 - C 4 0.30900 -0.11623 341(v),334(v),106(g),87(g) 122(g) 337. BD*( 1) C 3 - H 12 0.01404 0.27984 338. BD*( 1) C 4 - C 5 0.01520 0.43215 339. BD*( 1) C 4 - H 11 0.01270 0.30457 340. BD*( 1) C 5 - C 6 0.01506 0.43848 341. BD*( 2) C 5 - C 6 0.27947 -0.10405 336(v),334(v),128(g),150(g) 166(g),139(g) 342. BD*( 1) C 5 - H 10 0.01293 0.31255 343. BD*( 1) C 6 - C 7 0.01498 0.42281 344. BD*( 1) C 6 - H 9 0.01263 0.30611 345. BD*( 1) C 7 - H 8 0.01357 0.28638 346. BD*( 1) C 13 - H 14 0.00435 0.23367 347. BD*( 1) C 13 - H 15 0.00487 0.23498 348. BD*( 1) C 13 - H 16 0.00541 0.22727 349. BD*( 1) C 17 - H 18 0.00435 0.23367 350. BD*( 1) C 17 - H 19 0.00541 0.22727 351. BD*( 1) C 17 - H 20 0.00487 0.23498 352. BD*( 1) C 21 - H 22 0.00518 0.23085 353. BD*( 1) C 21 - H 23 0.00518 0.23085 354. BD*( 1) C 21 - H 24 0.00476 0.23114 ------------------------------- Total Lewis 72.56939 ( 98.0667%) Valence non-Lewis 1.31239 ( 1.7735%) Rydberg non-Lewis 0.11822 ( 0.1598%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C9H14N1(1+)\BESSELMAN\04- Aug-2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom= Connectivity\\C9H14N(+1) N,N,N-trimethylbenzenaminium Cs\\1,1\N\C,1,1. 512863934\C,2,1.392216165,1,118.0861968\C,3,1.388224673,2,119.4872552, 1,180.,0\C,4,1.391086385,3,120.336073,2,0.,0\C,5,1.387007379,4,119.666 9821,3,0.,0\C,2,1.387885877,3,120.7440199,4,0.,0\H,7,1.079017723,2,122 .4169253,3,180.,0\H,6,1.082372306,5,120.3697977,4,180.,0\H,5,1.0823777 79,6,120.2042349,7,180.,0\H,4,1.082408643,5,120.361245,6,180.,0\H,3,1. 081887795,4,118.7302894,5,180.,0\C,1,1.513566412,2,109.727832,3,-60.19 201953,0\H,13,1.087096907,1,108.3895348,2,-59.21617121,0\H,13,1.084920 762,1,109.4251071,2,60.64690912,0\H,13,1.08814354,1,108.5056132,2,-179 .3255932,0\C,1,1.513566412,2,109.727832,3,60.19201953,0\H,17,1.0870969 07,1,108.3895348,2,59.21617121,0\H,17,1.08814354,1,108.5056132,2,179.3 255932,0\H,17,1.084920762,1,109.4251071,2,-60.64690912,0\C,1,1.5065677 54,2,112.8191127,3,180.,0\H,21,1.086150119,1,109.4918202,2,-60.7714990 4,0\H,21,1.086150119,1,109.4918202,2,60.77149904,0\H,21,1.08709309,1,1 07.6662693,2,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-406.00806 04\RMSD=4.879e-09\Dipole=-0.0233744,0.,-1.6904002\Quadrupole=-1.131812 7,-8.5879664,9.7197791,0.,0.2795356,0.\PG=CS [SG(C7H6N1),X(C2H8)]\\@ The archive entry for this job was punched. WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 4 minutes 33.2 seconds. Elapsed time: 0 days 0 hours 4 minutes 34.2 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 12:33:09 2024.