Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199493/Gau-1669135.inp" -scrdir="/scratch/webmo-1704971/199493/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1669136. 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 15-Jan-2025 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------------------- C9H9N 2,6-dimethylphenyl isocyanide C2v --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 N 7 B7 2 A6 3 D5 0 C 8 B8 2 A7 3 D6 0 C 6 B9 7 A8 2 D7 0 H 10 B10 6 A9 7 D8 0 H 10 B11 6 A10 7 D9 0 H 10 B12 6 A11 7 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 4 A14 5 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.50358 B2 1.39258 B3 1.38941 B4 1.38941 B5 1.39258 B6 1.40357 B7 1.38908 B8 1.16971 B9 1.50358 B10 1.09303 B11 1.09303 B12 1.08982 B13 1.08366 B14 1.0834 B15 1.08366 B16 1.09303 B17 1.09303 B18 1.08982 A1 121.626 A2 120.9954 A3 120.28376 A4 120.9954 A5 117.43653 A6 118.57381 A7 149.11033 A8 120.93747 A9 111.30687 A10 111.30687 A11 110.70361 A12 119.04733 A13 119.85812 A14 119.95727 A15 111.30687 A16 111.30687 A17 110.70361 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 -59.4328 D9 59.4328 D10 180. D11 180. D12 180. D13 180. D14 120.5672 D15 -120.5672 D16 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.503579 3 6 0 1.185769 0.000000 2.233811 4 6 0 1.170477 0.000000 3.623132 5 6 0 -0.036966 0.000000 4.310538 6 6 0 -1.250782 0.000000 3.627943 7 6 0 -1.203882 0.000000 2.225158 8 7 0 -2.400894 0.000000 1.520381 9 6 0 -3.408869 0.000000 0.926906 10 6 0 -2.565555 0.000000 4.357411 11 1 0 -3.164094 0.876808 4.097262 12 1 0 -3.164094 -0.876808 4.097262 13 1 0 -2.407877 0.000000 5.435760 14 1 0 -0.042718 0.000000 5.394179 15 1 0 2.104072 0.000000 4.172814 16 1 0 2.130545 0.000000 1.703049 17 1 0 -0.517865 -0.876808 -0.397167 18 1 0 -0.517865 0.876808 -0.397167 19 1 0 1.019438 0.000000 -0.385287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503579 0.000000 3 C 2.529023 1.392582 0.000000 4 C 3.807506 2.421264 1.389405 0.000000 5 C 4.310697 2.807203 2.409954 1.389405 0.000000 6 C 3.837503 2.465234 2.807203 2.421264 1.392582 7 C 2.529952 1.403569 2.389666 2.755343 2.389666 8 N 2.841804 2.400953 3.656930 4.144425 3.656930 9 C 3.532640 3.457303 4.776892 5.314137 4.776892 10 C 5.056590 3.837503 4.310697 3.807506 2.529023 11 H 5.250508 4.184193 4.812749 4.447707 3.254721 12 H 5.250508 4.184193 4.812749 4.447707 3.254721 13 H 5.945196 4.610848 4.813187 4.011264 2.624374 14 H 5.394348 3.890834 3.390738 2.146730 1.083656 15 H 4.673274 3.398813 2.145463 1.083397 2.145463 16 H 2.727562 2.139862 1.083656 2.146730 3.390738 17 H 1.093032 2.156343 3.254721 4.447707 4.812749 18 H 1.093032 2.156343 3.254721 4.447707 4.812749 19 H 1.089817 2.146409 2.624374 4.011264 4.813187 6 7 8 9 10 6 C 0.000000 7 C 1.403569 0.000000 8 N 2.400953 1.389082 0.000000 9 C 3.457303 2.558794 1.169712 0.000000 10 C 1.503579 2.529952 2.841804 3.532640 0.000000 11 H 2.156343 2.848859 2.826939 3.298464 1.093032 12 H 2.156343 2.848859 2.826939 3.298464 1.093032 13 H 2.146409 3.428932 3.915386 4.618631 1.089817 14 H 2.139862 3.375056 4.535120 5.593524 2.727562 15 H 3.398813 3.838740 5.227822 6.397534 4.673274 16 H 3.890834 3.375056 4.535119 5.593524 5.394348 17 H 4.184193 2.848859 2.826939 3.298464 5.250508 18 H 4.184193 2.848859 2.826939 3.298464 5.250508 19 H 4.610848 3.428932 3.915386 4.618631 5.945196 11 12 13 14 15 11 H 0.000000 12 H 1.753616 0.000000 13 H 1.769812 1.769812 0.000000 14 H 3.491959 3.491959 2.365524 0.000000 15 H 5.341168 5.341168 4.685372 2.469907 0.000000 16 H 5.876585 5.876585 5.876258 4.283400 2.469907 17 H 5.502508 5.215594 6.193866 5.876585 5.341168 18 H 5.215594 5.502508 6.193866 5.876585 5.341168 19 H 6.193866 6.193866 6.755078 5.876258 4.685372 16 17 18 19 16 H 0.000000 17 H 3.491959 0.000000 18 H 3.491959 1.753616 0.000000 19 H 2.365524 1.769812 1.769812 0.000000 Stoichiometry C9H9N Framework group C2V[C2(HCCNC),SGV(C6H4),X(H4)] Deg. of freedom 17 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 2.528295 0.526663 2 6 0 -0.000000 1.232617 -0.236206 3 6 0 -0.000000 1.204977 -1.628514 4 6 0 0.000000 0.000000 -2.320235 5 6 0 -0.000000 -1.204977 -1.628514 6 6 0 -0.000000 -1.232617 -0.236206 7 6 0 -0.000000 0.000000 0.435108 8 7 0 -0.000000 0.000000 1.824190 9 6 0 -0.000000 0.000000 2.993902 10 6 0 -0.000000 -2.528295 0.526663 11 1 0 0.876808 -2.607797 1.174433 12 1 0 -0.876808 -2.607797 1.174433 13 1 0 0.000000 -3.377539 -0.156334 14 1 0 -0.000000 -2.141700 -2.173363 15 1 0 0.000000 0.000000 -3.403632 16 1 0 0.000000 2.141700 -2.173363 17 1 0 -0.876808 2.607797 1.174433 18 1 0 0.876808 2.607797 1.174433 19 1 0 0.000000 3.377539 -0.156334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7579606 1.5670769 0.8370255 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 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 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 143 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 57 symmetry adapted cartesian basis functions of B1 symmetry. There are 104 symmetry adapted cartesian basis functions of B2 symmetry. There are 129 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 57 symmetry adapted basis functions of B1 symmetry. There are 98 symmetry adapted basis functions of B2 symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7789371609 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+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= 324 RedAO= T EigKep= 3.16D-06 NBF= 129 40 57 98 NBsUse= 322 1.00D-06 EigRej= 7.89D-07 NBFU= 128 40 57 97 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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -403.211591352 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.35686 -10.24279 -10.21113 -10.20654 -10.20653 Alpha occ. eigenvalues -- -10.19077 -10.18760 -10.18753 -10.17960 -10.17959 Alpha occ. eigenvalues -- -0.97633 -0.88219 -0.80741 -0.79161 -0.73086 Alpha occ. eigenvalues -- -0.70048 -0.66117 -0.60363 -0.57097 -0.50681 Alpha occ. eigenvalues -- -0.49430 -0.45671 -0.44441 -0.42874 -0.42764 Alpha occ. eigenvalues -- -0.42162 -0.40018 -0.39387 -0.38504 -0.37228 Alpha occ. eigenvalues -- -0.36063 -0.34756 -0.31505 -0.26391 -0.26052 Alpha virt. eigenvalues -- -0.05152 -0.02685 -0.00297 0.00293 0.01294 Alpha virt. eigenvalues -- 0.01728 0.03048 0.03574 0.03780 0.03852 Alpha virt. eigenvalues -- 0.05005 0.05896 0.06523 0.07243 0.07486 Alpha virt. eigenvalues -- 0.07667 0.08912 0.10084 0.10175 0.10718 Alpha virt. eigenvalues -- 0.11166 0.12338 0.12683 0.13708 0.14003 Alpha virt. eigenvalues -- 0.14786 0.14979 0.15131 0.16008 0.16257 Alpha virt. eigenvalues -- 0.16529 0.17666 0.18835 0.18907 0.19249 Alpha virt. eigenvalues -- 0.19292 0.20008 0.21468 0.21529 0.22246 Alpha virt. eigenvalues -- 0.22436 0.22760 0.22939 0.23698 0.23707 Alpha virt. eigenvalues -- 0.24809 0.25758 0.26822 0.26938 0.27341 Alpha virt. eigenvalues -- 0.28394 0.29390 0.29738 0.31302 0.32699 Alpha virt. eigenvalues -- 0.33944 0.35248 0.36371 0.38208 0.41432 Alpha virt. eigenvalues -- 0.42198 0.42747 0.44012 0.48169 0.49132 Alpha virt. eigenvalues -- 0.49336 0.50240 0.52061 0.52337 0.52446 Alpha virt. eigenvalues -- 0.52508 0.52650 0.54348 0.56575 0.56591 Alpha virt. eigenvalues -- 0.56823 0.57613 0.58957 0.59368 0.59541 Alpha virt. eigenvalues -- 0.61396 0.62241 0.63585 0.64374 0.64563 Alpha virt. eigenvalues -- 0.65972 0.67402 0.67810 0.67816 0.68381 Alpha virt. eigenvalues -- 0.68554 0.70342 0.70862 0.71213 0.73186 Alpha virt. eigenvalues -- 0.73192 0.75546 0.76669 0.77585 0.79192 Alpha virt. eigenvalues -- 0.80189 0.81666 0.82006 0.82215 0.82596 Alpha virt. eigenvalues -- 0.83387 0.83841 0.84528 0.87208 0.88897 Alpha virt. eigenvalues -- 0.90589 0.92760 0.94085 0.97924 0.98584 Alpha virt. eigenvalues -- 0.99503 1.01122 1.01135 1.03552 1.05685 Alpha virt. eigenvalues -- 1.06776 1.08461 1.12515 1.13686 1.14143 Alpha virt. eigenvalues -- 1.15579 1.17052 1.20698 1.22255 1.22883 Alpha virt. eigenvalues -- 1.23315 1.25248 1.25305 1.28425 1.30056 Alpha virt. eigenvalues -- 1.31566 1.31604 1.33149 1.34759 1.35342 Alpha virt. eigenvalues -- 1.35792 1.40566 1.40583 1.40805 1.41622 Alpha virt. eigenvalues -- 1.43685 1.45383 1.46871 1.50914 1.55197 Alpha virt. eigenvalues -- 1.57154 1.58828 1.62620 1.63518 1.66191 Alpha virt. eigenvalues -- 1.67280 1.72008 1.74389 1.76202 1.79772 Alpha virt. eigenvalues -- 1.80592 1.86521 1.88264 1.89251 1.91034 Alpha virt. eigenvalues -- 1.95111 1.98614 2.00889 2.06013 2.17604 Alpha virt. eigenvalues -- 2.18563 2.19063 2.19225 2.22215 2.24780 Alpha virt. eigenvalues -- 2.29490 2.31821 2.32750 2.34022 2.36186 Alpha virt. eigenvalues -- 2.36407 2.45500 2.45831 2.48869 2.59307 Alpha virt. eigenvalues -- 2.61381 2.63162 2.63973 2.65694 2.69309 Alpha virt. eigenvalues -- 2.70453 2.73774 2.75251 2.76502 2.78510 Alpha virt. eigenvalues -- 2.82632 2.84194 2.85480 2.87095 2.89054 Alpha virt. eigenvalues -- 2.90280 2.93123 2.94253 3.04457 3.06443 Alpha virt. eigenvalues -- 3.09074 3.10886 3.14078 3.14468 3.14954 Alpha virt. eigenvalues -- 3.16374 3.22771 3.23997 3.24912 3.27019 Alpha virt. eigenvalues -- 3.27247 3.27652 3.27900 3.29668 3.31522 Alpha virt. eigenvalues -- 3.32603 3.35212 3.38344 3.39427 3.41585 Alpha virt. eigenvalues -- 3.46935 3.47502 3.47507 3.47887 3.51095 Alpha virt. eigenvalues -- 3.53046 3.53685 3.55932 3.57072 3.59577 Alpha virt. eigenvalues -- 3.59969 3.61491 3.62460 3.64695 3.65078 Alpha virt. eigenvalues -- 3.65450 3.72755 3.72883 3.75651 3.81192 Alpha virt. eigenvalues -- 3.81561 3.81679 3.84339 3.85813 3.88102 Alpha virt. eigenvalues -- 3.89528 3.92917 3.99969 4.00409 4.02098 Alpha virt. eigenvalues -- 4.03587 4.10684 4.12370 4.17568 4.20925 Alpha virt. eigenvalues -- 4.20994 4.32869 4.34100 4.36934 4.37882 Alpha virt. eigenvalues -- 4.59115 4.63308 4.69872 4.83527 4.84477 Alpha virt. eigenvalues -- 4.88159 4.94007 5.20208 5.29948 5.31079 Alpha virt. eigenvalues -- 5.39134 5.74331 23.64562 23.92421 23.93456 Alpha virt. eigenvalues -- 24.02284 24.07041 24.13025 24.16230 24.23765 Alpha virt. eigenvalues -- 24.46234 35.70600 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -14.35686 -10.24279 -10.21113 -10.20654 -10.20653 1 1 C 1S -0.00001 -0.00006 -0.00003 0.00207 0.00214 2 2S 0.00007 0.00002 -0.00001 0.00162 0.00163 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00007 -0.00020 0.00002 -0.00008 -0.00023 5 2PZ -0.00009 0.00020 -0.00006 -0.00019 -0.00003 6 3S -0.00088 -0.00095 -0.00028 0.00063 0.00147 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00080 0.00156 0.00008 -0.00062 -0.00034 9 3PZ 0.00086 -0.00071 0.00044 0.00036 -0.00079 10 4S 0.00821 0.00620 0.00443 0.00648 -0.00011 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00293 0.00029 -0.00130 -0.00288 0.00127 13 4PZ -0.00085 -0.00401 -0.00046 0.00123 0.00012 14 5S -0.00996 0.01232 -0.00822 0.01878 0.01276 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00191 -0.00221 0.00108 -0.00222 -0.00169 17 5PZ 0.00133 -0.00193 0.00228 -0.00124 -0.00286 18 6D 0 0.00003 -0.00005 0.00002 0.00003 0.00002 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00011 -0.00010 -0.00003 0.00006 0.00011 21 6D+2 0.00008 0.00014 0.00004 -0.00007 -0.00003 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00027 0.00182 -0.00032 -0.00085 0.00042 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00013 -0.00028 -0.00000 -0.00079 -0.00017 26 7D+2 0.00045 -0.00011 0.00014 0.00017 0.00050 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S -0.00003 0.00405 -0.00026 0.39800 0.39797 29 2S 0.00013 0.00340 -0.00019 0.32732 0.32742 30 2PX 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00074 319 19 H 1S -0.00001 0.00003 0.00003 0.08331 320 2S -0.00013 0.00027 0.00024 0.08354 0.16893 321 3S -0.00014 0.00012 0.00000 0.01423 0.04437 322 4PX 0.00000 -0.00000 0.00002 0.00000 0.00000 323 4PY -0.00000 0.00000 0.00001 0.00000 0.00000 324 4PZ 0.00001 0.00001 0.00001 0.00000 0.00000 321 322 323 324 321 3S 0.02398 322 4PX 0.00000 0.00033 323 4PY 0.00000 0.00000 0.00115 324 4PZ 0.00000 0.00000 -0.00000 0.00065 Gross orbital populations: 1 1 1 C 1S 1.10315 2 2S 0.88518 3 2PX 0.22489 4 2PY 0.21322 5 2PZ 0.22497 6 3S 0.74516 7 3PX 0.49855 8 3PY 0.48603 9 3PZ 0.49771 10 4S 0.44442 11 4PX 0.33193 12 4PY 0.25138 13 4PZ 0.31083 14 5S 0.18648 15 5PX 0.02399 16 5PY -0.00098 17 5PZ 0.00705 18 6D 0 0.00039 19 6D+1 0.00374 20 6D-1 0.00386 21 6D+2 0.00371 22 6D-2 0.00056 23 7D 0 0.00506 24 7D+1 0.00817 25 7D-1 0.00991 26 7D+2 0.00796 27 7D-2 0.01265 28 2 C 1S 1.10333 29 2S 0.88498 30 2PX 0.17147 31 2PY 0.22972 32 2PZ 0.24325 33 3S 0.77739 34 3PX 0.42085 35 3PY 0.52629 36 3PZ 0.53754 37 4S 0.33375 38 4PX 0.28877 39 4PY 0.14621 40 4PZ 0.17460 41 5S -0.25291 42 5PX -0.04755 43 5PY -0.01726 44 5PZ 0.04119 45 6D 0 0.00502 46 6D+1 0.00187 47 6D-1 0.00587 48 6D+2 0.00261 49 6D-2 0.00175 50 7D 0 0.01779 51 7D+1 0.03240 52 7D-1 0.03267 53 7D+2 0.01502 54 7D-2 0.02522 55 3 C 1S 1.10325 56 2S 0.88510 57 2PX 0.17660 58 2PY 0.23919 59 2PZ 0.23951 60 3S 0.77785 61 3PX 0.42861 62 3PY 0.51626 63 3PZ 0.52400 64 4S 0.38197 65 4PX 0.35819 66 4PY 0.18667 67 4PZ 0.18374 68 5S -0.00856 69 5PX 0.04180 70 5PY 0.00935 71 5PZ 0.03670 72 6D 0 0.00491 73 6D+1 0.00154 74 6D-1 0.00535 75 6D+2 0.00247 76 6D-2 0.00100 77 7D 0 0.01625 78 7D+1 0.02118 79 7D-1 0.02739 80 7D+2 0.00633 81 7D-2 0.00986 82 4 C 1S 1.10327 83 2S 0.88516 84 2PX 0.16941 85 2PY 0.24599 86 2PZ 0.23753 87 3S 0.78003 88 3PX 0.41618 89 3PY 0.53366 90 3PZ 0.51190 91 4S 0.39566 92 4PX 0.33694 93 4PY 0.15350 94 4PZ 0.22111 95 5S 0.17800 96 5PX 0.01159 97 5PY -0.01315 98 5PZ 0.02404 99 6D 0 0.00408 100 6D+1 0.00073 101 6D-1 0.00566 102 6D+2 0.00303 103 6D-2 0.00206 104 7D 0 0.01484 105 7D+1 0.00502 106 7D-1 0.01221 107 7D+2 0.01126 108 7D-2 0.02721 109 5 C 1S 1.10325 110 2S 0.88510 111 2PX 0.17660 112 2PY 0.23919 113 2PZ 0.23951 114 3S 0.77785 115 3PX 0.42861 116 3PY 0.51626 117 3PZ 0.52400 118 4S 0.38197 119 4PX 0.35819 120 4PY 0.18667 121 4PZ 0.18374 122 5S -0.00856 123 5PX 0.04180 124 5PY 0.00935 125 5PZ 0.03670 126 6D 0 0.00491 127 6D+1 0.00154 128 6D-1 0.00535 129 6D+2 0.00247 130 6D-2 0.00100 131 7D 0 0.01625 132 7D+1 0.02118 133 7D-1 0.02739 134 7D+2 0.00633 135 7D-2 0.00986 136 6 C 1S 1.10333 137 2S 0.88498 138 2PX 0.17147 139 2PY 0.22972 140 2PZ 0.24325 141 3S 0.77739 142 3PX 0.42085 143 3PY 0.52629 144 3PZ 0.53754 145 4S 0.33375 146 4PX 0.28877 147 4PY 0.14621 148 4PZ 0.17460 149 5S -0.25291 150 5PX -0.04755 151 5PY -0.01726 152 5PZ 0.04119 153 6D 0 0.00502 154 6D+1 0.00187 155 6D-1 0.00587 156 6D+2 0.00261 157 6D-2 0.00175 158 7D 0 0.01779 159 7D+1 0.03240 160 7D-1 0.03267 161 7D+2 0.01502 162 7D-2 0.02522 163 7 C 1S 1.10335 164 2S 0.88459 165 2PX 0.20139 166 2PY 0.25396 167 2PZ 0.19124 168 3S 0.77155 169 3PX 0.48258 170 3PY 0.56240 171 3PZ 0.43891 172 4S 0.34050 173 4PX 0.32621 174 4PY 0.05800 175 4PZ -0.16460 176 5S -0.02370 177 5PX 0.09071 178 5PY 0.00098 179 5PZ -0.02215 180 6D 0 0.00767 181 6D+1 0.00240 182 6D-1 0.00647 183 6D+2 0.00312 184 6D-2 0.00183 185 7D 0 0.04983 186 7D+1 0.03343 187 7D-1 0.08189 188 7D+2 0.01865 189 7D-2 0.03131 190 8 N 1S 1.09449 191 2S 0.89614 192 2PX 0.26164 193 2PY 0.27110 194 2PZ 0.28800 195 3S 0.87355 196 3PX 0.58940 197 3PY 0.59494 198 3PZ 0.60115 199 4S 0.66713 200 4PX 0.44751 201 4PY 0.45438 202 4PZ 0.11255 203 5S -0.08160 204 5PX -0.00997 205 5PY 0.00348 206 5PZ -0.14039 207 6D 0 0.00276 208 6D+1 0.00172 209 6D-1 0.00131 210 6D+2 0.00001 211 6D-2 0.00001 212 7D 0 0.00556 213 7D+1 0.02655 214 7D-1 0.02591 215 7D+2 0.00043 216 7D-2 0.00017 217 9 C 1S 1.10463 218 2S 0.88314 219 2PX 0.13137 220 2PY 0.12671 221 2PZ 0.29098 222 3S 0.92003 223 3PX 0.29906 224 3PY 0.28239 225 3PZ 0.53180 226 4S 0.98231 227 4PX 0.18647 228 4PY 0.16730 229 4PZ 0.17253 230 5S 0.20783 231 5PX 0.00702 232 5PY 0.00024 233 5PZ -0.02231 234 6D 0 0.01158 235 6D+1 0.00675 236 6D-1 0.00678 237 6D+2 0.00000 238 6D-2 0.00000 239 7D 0 0.00827 240 7D+1 0.02415 241 7D-1 0.01950 242 7D+2 0.00003 243 7D-2 0.00005 244 10 C 1S 1.10315 245 2S 0.88518 246 2PX 0.22489 247 2PY 0.21322 248 2PZ 0.22497 249 3S 0.74516 250 3PX 0.49855 251 3PY 0.48603 252 3PZ 0.49771 253 4S 0.44442 254 4PX 0.33193 255 4PY 0.25138 256 4PZ 0.31083 257 5S 0.18648 258 5PX 0.02399 259 5PY -0.00098 260 5PZ 0.00705 261 6D 0 0.00039 262 6D+1 0.00374 263 6D-1 0.00386 264 6D+2 0.00371 265 6D-2 0.00056 266 7D 0 0.00506 267 7D+1 0.00817 268 7D-1 0.00991 269 7D+2 0.00796 270 7D-2 0.01265 271 11 H 1S 0.27702 272 2S 0.49246 273 3S 0.05875 274 4PX 0.01150 275 4PY 0.00452 276 4PZ 0.00873 277 12 H 1S 0.27702 278 2S 0.49246 279 3S 0.05875 280 4PX 0.01150 281 4PY 0.00452 282 4PZ 0.00873 283 13 H 1S 0.28023 284 2S 0.49862 285 3S 0.07793 286 4PX 0.00521 287 4PY 0.01181 288 4PZ 0.00824 289 14 H 1S 0.28058 290 2S 0.52426 291 3S 0.08291 292 4PX 0.00631 293 4PY 0.01421 294 4PZ 0.00710 295 15 H 1S 0.28065 296 2S 0.52512 297 3S 0.07721 298 4PX 0.00617 299 4PY 0.00342 300 4PZ 0.01799 301 16 H 1S 0.28058 302 2S 0.52426 303 3S 0.08291 304 4PX 0.00631 305 4PY 0.01421 306 4PZ 0.00710 307 17 H 1S 0.27702 308 2S 0.49246 309 3S 0.05875 310 4PX 0.01150 311 4PY 0.00452 312 4PZ 0.00873 313 18 H 1S 0.27702 314 2S 0.49246 315 3S 0.05875 316 4PX 0.01150 317 4PY 0.00452 318 4PZ 0.00873 319 19 H 1S 0.28023 320 2S 0.49862 321 3S 0.07793 322 4PX 0.00521 323 4PY 0.01181 324 4PZ 0.00824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.954966 0.130959 -0.285018 -0.026670 0.109693 -0.263845 2 C 0.130959 5.251187 0.134050 -0.058732 0.288166 -0.182133 3 C -0.285018 0.134050 5.911369 0.245906 -0.257810 0.288166 4 C -0.026670 -0.058732 0.245906 5.301147 0.245906 -0.058732 5 C 0.109693 0.288166 -0.257810 0.245906 5.911369 0.134050 6 C -0.263845 -0.182133 0.288166 -0.058732 0.134050 5.251187 7 C -0.148781 0.585317 -0.402397 0.310312 -0.402397 0.585317 8 N -0.050716 -0.069910 0.023693 -0.010226 0.023693 -0.069910 9 C -0.041524 0.045357 0.044225 -0.021028 0.044225 0.045357 10 C -0.110721 -0.263845 0.109693 -0.026670 -0.285018 0.130959 11 H -0.000064 0.004061 0.004790 -0.006139 0.008639 -0.021654 12 H -0.000064 0.004061 0.004790 -0.006139 0.008639 -0.021654 13 H 0.000714 0.000441 -0.005091 0.024585 -0.009827 -0.074137 14 H -0.001680 -0.004854 0.031928 -0.022288 0.357369 -0.049190 15 H 0.001071 0.004352 -0.036600 0.395661 -0.036600 0.004352 16 H 0.015148 -0.049190 0.357369 -0.022288 0.031928 -0.004854 17 H 0.402023 -0.021654 0.008639 -0.006139 0.004790 0.004061 18 H 0.402023 -0.021654 0.008639 -0.006139 0.004790 0.004061 19 H 0.402461 -0.074137 -0.009827 0.024585 -0.005091 0.000441 7 8 9 10 11 12 1 C -0.148781 -0.050716 -0.041524 -0.110721 -0.000064 -0.000064 2 C 0.585317 -0.069910 0.045357 -0.263845 0.004061 0.004061 3 C -0.402397 0.023693 0.044225 0.109693 0.004790 0.004790 4 C 0.310312 -0.010226 -0.021028 -0.026670 -0.006139 -0.006139 5 C -0.402397 0.023693 0.044225 -0.285018 0.008639 0.008639 6 C 0.585317 -0.069910 0.045357 0.130959 -0.021654 -0.021654 7 C 5.567895 0.113491 -0.274172 -0.148781 -0.028372 -0.028372 8 N 0.113491 6.731599 0.343132 -0.050716 0.001194 0.001194 9 C -0.274172 0.343132 6.199115 -0.041524 0.000810 0.000810 10 C -0.148781 -0.050716 -0.041524 5.954966 0.402023 0.402023 11 H -0.028372 0.001194 0.000810 0.402023 0.547764 -0.035766 12 H -0.028372 0.001194 0.000810 0.402023 -0.035766 0.547764 13 H 0.024657 -0.000596 0.001114 0.402461 -0.024507 -0.024507 14 H 0.002707 -0.000138 -0.000068 0.015148 0.000205 0.000205 15 H 0.005501 0.000497 0.000127 0.001071 0.000015 0.000015 16 H 0.002707 -0.000138 -0.000068 -0.001680 -0.000002 -0.000002 17 H -0.028372 0.001194 0.000810 -0.000064 0.000008 -0.000023 18 H -0.028372 0.001194 0.000810 -0.000064 -0.000023 0.000008 19 H 0.024657 -0.000596 0.001114 0.000714 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000714 -0.001680 0.001071 0.015148 0.402023 0.402023 2 C 0.000441 -0.004854 0.004352 -0.049190 -0.021654 -0.021654 3 C -0.005091 0.031928 -0.036600 0.357369 0.008639 0.008639 4 C 0.024585 -0.022288 0.395661 -0.022288 -0.006139 -0.006139 5 C -0.009827 0.357369 -0.036600 0.031928 0.004790 0.004790 6 C -0.074137 -0.049190 0.004352 -0.004854 0.004061 0.004061 7 C 0.024657 0.002707 0.005501 0.002707 -0.028372 -0.028372 8 N -0.000596 -0.000138 0.000497 -0.000138 0.001194 0.001194 9 C 0.001114 -0.000068 0.000127 -0.000068 0.000810 0.000810 10 C 0.402461 0.015148 0.001071 -0.001680 -0.000064 -0.000064 11 H -0.024507 0.000205 0.000015 -0.000002 0.000008 -0.000023 12 H -0.024507 0.000205 0.000015 -0.000002 -0.000023 0.000008 13 H 0.562591 0.004213 -0.000073 -0.000000 0.000000 0.000000 14 H 0.004213 0.588091 -0.005738 -0.000528 -0.000002 -0.000002 15 H -0.000073 -0.005738 0.582678 -0.005738 0.000015 0.000015 16 H -0.000000 -0.000528 -0.005738 0.588091 0.000205 0.000205 17 H 0.000000 -0.000002 0.000015 0.000205 0.547764 -0.035766 18 H 0.000000 -0.000002 0.000015 0.000205 -0.035766 0.547764 19 H -0.000001 -0.000000 -0.000073 0.004213 -0.024507 -0.024507 19 1 C 0.402461 2 C -0.074137 3 C -0.009827 4 C 0.024585 5 C -0.005091 6 C 0.000441 7 C 0.024657 8 N -0.000596 9 C 0.001114 10 C 0.000714 11 H 0.000000 12 H 0.000000 13 H -0.000001 14 H -0.000000 15 H -0.000073 16 H 0.004213 17 H -0.024507 18 H -0.024507 19 H 0.562591 Mulliken charges: 1 1 C -0.489977 2 C 0.298158 3 C -0.176515 4 C -0.276911 5 C -0.176515 6 C 0.298158 7 C 0.267458 8 N 0.012065 9 C -0.348625 10 C -0.489977 11 H 0.147017 12 H 0.147017 13 H 0.117960 14 H 0.084621 15 H 0.089452 16 H 0.084621 17 H 0.147017 18 H 0.147017 19 H 0.117960 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077983 2 C 0.298158 3 C -0.091894 4 C -0.187459 5 C -0.091894 6 C 0.298158 7 C 0.267458 8 N 0.012065 9 C -0.348625 10 C -0.077983 Electronic spatial extent (au): = 1377.6249 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.5398 Tot= 3.5398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9727 YY= -52.0470 ZZ= -69.5232 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7917 YY= 9.1340 ZZ= -8.3422 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -73.2422 XYY= 0.0000 XXY= 0.0000 XXZ= 3.9723 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.7648 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -84.2484 YYYY= -866.9881 ZZZZ= -1149.4988 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -168.4218 XXZZ= -187.9146 YYZZ= -300.6962 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.727789371609D+02 E-N=-1.880719916978D+03 KE= 4.014572554023D+02 Symmetry A1 KE= 2.692546716931D+02 Symmetry A2 KE= 4.274343488411D+00 Symmetry B1 KE= 9.281077946079D+00 Symmetry B2 KE= 1.186471622747D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.356856 22.041577 2 (A1)--O -10.242791 15.952476 3 (A1)--O -10.211128 15.954849 4 (B2)--O -10.206544 15.952377 5 (A1)--O -10.206525 15.953708 6 (A1)--O -10.190770 15.951503 7 (B2)--O -10.187600 15.951190 8 (A1)--O -10.187533 15.953177 9 (A1)--O -10.179596 15.953074 10 (B2)--O -10.179591 15.953689 11 (A1)--O -0.976331 2.120563 12 (A1)--O -0.882186 1.619739 13 (B2)--O -0.807413 1.505674 14 (A1)--O -0.791614 1.714796 15 (A1)--O -0.730857 1.526554 16 (B2)--O -0.700479 1.512676 17 (A1)--O -0.661170 1.628775 18 (B2)--O -0.603632 1.473293 19 (A1)--O -0.570966 1.500002 20 (B2)--O -0.506812 1.335001 21 (A1)--O -0.494299 1.263478 22 (B1)--O -0.456713 0.995660 23 (A1)--O -0.444406 1.411604 24 (A2)--O -0.428738 0.964489 25 (B2)--O -0.427637 1.309633 26 (A1)--O -0.421624 1.093302 27 (B1)--O -0.400182 1.308764 28 (B2)--O -0.393871 1.219545 29 (B2)--O -0.385040 1.515765 30 (A1)--O -0.372278 1.464229 31 (B1)--O -0.360633 1.077475 32 (B2)--O -0.347558 1.594737 33 (A1)--O -0.315051 1.523928 34 (A2)--O -0.263910 1.172683 35 (B1)--O -0.260523 1.258640 36 (B1)--V -0.051521 1.328131 37 (A2)--V -0.026851 1.286989 38 (A1)--V -0.002975 0.303383 39 (B2)--V 0.002929 0.826533 40 (A1)--V 0.012940 0.333621 41 (B2)--V 0.017282 0.694333 42 (B1)--V 0.030480 0.664454 43 (B2)--V 0.035738 0.384709 44 (A1)--V 0.037803 0.274247 45 (B1)--V 0.038518 0.610243 46 (A1)--V 0.050050 0.250654 47 (A2)--V 0.058956 0.298013 48 (A1)--V 0.065231 0.378776 49 (B1)--V 0.072427 0.485044 50 (B2)--V 0.074863 0.389897 51 (B2)--V 0.076672 0.336699 52 (A1)--V 0.089117 0.278128 53 (A1)--V 0.100837 0.316243 54 (A2)--V 0.101746 0.408034 55 (B1)--V 0.107181 0.492817 56 (B2)--V 0.111655 0.467484 57 (B1)--V 0.123379 0.658542 58 (A1)--V 0.126829 0.393909 59 (A1)--V 0.137080 0.423528 60 (B1)--V 0.140027 0.771815 61 (A1)--V 0.147855 0.998390 62 (B1)--V 0.149792 0.897005 63 (B2)--V 0.151307 0.362530 64 (B2)--V 0.160083 0.386710 65 (A2)--V 0.162569 0.460793 66 (A1)--V 0.165294 0.824093 67 (B2)--V 0.176665 0.653101 68 (A2)--V 0.188355 0.553202 69 (A1)--V 0.189073 0.780772 70 (B2)--V 0.192490 0.655230 71 (A1)--V 0.192919 1.095105 72 (B1)--V 0.200081 0.573741 73 (B2)--V 0.214679 0.651147 74 (A1)--V 0.215288 0.721570 75 (A1)--V 0.222455 0.670618 76 (B2)--V 0.224361 0.446820 77 (B1)--V 0.227598 0.910693 78 (A1)--V 0.229389 0.752348 79 (A1)--V 0.236979 0.779839 80 (B2)--V 0.237071 0.782657 81 (B2)--V 0.248094 0.868065 82 (B1)--V 0.257584 0.623189 83 (A1)--V 0.268221 0.688075 84 (B2)--V 0.269381 0.936152 85 (A1)--V 0.273409 1.103680 86 (A1)--V 0.283939 1.308489 87 (B2)--V 0.293901 1.111809 88 (A1)--V 0.297382 0.908480 89 (A1)--V 0.313019 0.904676 90 (B2)--V 0.326988 0.884541 91 (A1)--V 0.339438 1.514947 92 (B2)--V 0.352483 1.602091 93 (A1)--V 0.363713 1.615759 94 (B2)--V 0.382077 1.376294 95 (A2)--V 0.414320 0.851664 96 (A1)--V 0.421985 1.016272 97 (B1)--V 0.427468 0.880269 98 (A1)--V 0.440123 1.148719 99 (B2)--V 0.481687 1.406905 100 (A1)--V 0.491320 1.541057 101 (B1)--V 0.493361 1.092182 102 (A1)--V 0.502403 1.192583 103 (B2)--V 0.520609 1.319446 104 (B1)--V 0.523374 1.374613 105 (A2)--V 0.524462 1.466268 106 (B2)--V 0.525083 1.763305 107 (A1)--V 0.526505 1.591727 108 (B2)--V 0.543477 1.508366 109 (B1)--V 0.565751 1.415175 110 (A2)--V 0.565906 1.402127 111 (B2)--V 0.568229 1.605391 112 (A1)--V 0.576129 1.625223 113 (B1)--V 0.589565 1.600099 114 (A2)--V 0.593683 1.346814 115 (A1)--V 0.595406 1.753857 116 (A1)--V 0.613960 1.656464 117 (B1)--V 0.622408 1.555397 118 (B2)--V 0.635854 1.895763 119 (A2)--V 0.643735 1.413055 120 (B1)--V 0.645627 1.458515 121 (A1)--V 0.659716 1.604284 122 (B2)--V 0.674022 1.790258 123 (A1)--V 0.678100 2.203482 124 (B2)--V 0.678164 1.920899 125 (A2)--V 0.683809 1.199503 126 (A1)--V 0.685540 1.691444 127 (B1)--V 0.703416 1.575736 128 (B2)--V 0.708617 1.662421 129 (A2)--V 0.712126 1.401907 130 (B2)--V 0.731856 1.762584 131 (B1)--V 0.731918 1.418863 132 (A1)--V 0.755462 1.794995 133 (A1)--V 0.766688 1.777429 134 (A1)--V 0.775846 1.983473 135 (B2)--V 0.791922 1.936503 136 (B2)--V 0.801891 1.809037 137 (A1)--V 0.816655 2.023448 138 (A2)--V 0.820063 1.554835 139 (A1)--V 0.822148 1.935167 140 (B1)--V 0.825956 1.615767 141 (A1)--V 0.833866 1.764009 142 (B2)--V 0.838414 2.123942 143 (A1)--V 0.845284 2.097496 144 (B2)--V 0.872076 1.824508 145 (A1)--V 0.888968 2.346348 146 (B1)--V 0.905895 1.974939 147 (A1)--V 0.927601 1.982856 148 (B2)--V 0.940850 1.567493 149 (A2)--V 0.979242 1.500984 150 (A1)--V 0.985836 1.843673 151 (A1)--V 0.995028 2.510862 152 (B1)--V 1.011224 1.543495 153 (B2)--V 1.011352 1.837679 154 (B1)--V 1.035519 1.682036 155 (B2)--V 1.056854 1.848719 156 (A1)--V 1.067756 1.916839 157 (A2)--V 1.084607 1.699676 158 (B2)--V 1.125153 1.847821 159 (A1)--V 1.136855 2.096368 160 (B1)--V 1.141430 1.739444 161 (A2)--V 1.155785 1.804443 162 (B2)--V 1.170521 1.887413 163 (B2)--V 1.206977 2.026348 164 (A1)--V 1.222555 1.971705 165 (B1)--V 1.228829 1.802128 166 (A1)--V 1.233148 2.236081 167 (A2)--V 1.252477 1.997395 168 (A1)--V 1.253048 2.322998 169 (A1)--V 1.284251 2.297080 170 (B2)--V 1.300564 2.375211 171 (B1)--V 1.315662 2.073423 172 (A1)--V 1.316037 2.637514 173 (B2)--V 1.331488 2.495863 174 (A2)--V 1.347587 2.059166 175 (B2)--V 1.353421 2.195895 176 (A1)--V 1.357920 2.363136 177 (A1)--V 1.405657 2.358649 178 (B1)--V 1.405833 2.262511 179 (B2)--V 1.408051 2.774901 180 (B2)--V 1.416224 2.407213 181 (A1)--V 1.436854 2.633704 182 (A2)--V 1.453829 2.110140 183 (B1)--V 1.468709 2.137322 184 (A1)--V 1.509143 3.262998 185 (A1)--V 1.551974 2.530643 186 (A1)--V 1.571540 2.940746 187 (B2)--V 1.588277 2.663768 188 (B2)--V 1.626204 2.618640 189 (A2)--V 1.635177 2.286319 190 (A1)--V 1.661912 3.099866 191 (B1)--V 1.672803 2.407335 192 (B2)--V 1.720084 3.104587 193 (B1)--V 1.743888 2.747887 194 (B2)--V 1.762016 3.202200 195 (A1)--V 1.797716 2.827708 196 (A2)--V 1.805924 2.521590 197 (B1)--V 1.865209 2.779710 198 (B2)--V 1.882642 2.909592 199 (A1)--V 1.892509 3.060772 200 (A2)--V 1.910344 2.741601 201 (A1)--V 1.951111 3.217878 202 (B2)--V 1.986139 2.772579 203 (A1)--V 2.008893 2.793484 204 (B1)--V 2.060132 2.906859 205 (B2)--V 2.176043 3.462024 206 (A2)--V 2.185625 3.810554 207 (A1)--V 2.190634 3.872581 208 (B1)--V 2.192252 3.843128 209 (A1)--V 2.222146 4.221524 210 (B2)--V 2.247795 3.743061 211 (B2)--V 2.294899 3.868126 212 (A1)--V 2.318207 4.234787 213 (A2)--V 2.327501 3.270785 214 (B1)--V 2.340222 3.300035 215 (B2)--V 2.361864 4.151815 216 (A1)--V 2.364074 4.104359 217 (B2)--V 2.454999 3.277868 218 (A1)--V 2.458312 3.515936 219 (A1)--V 2.488695 4.332637 220 (A1)--V 2.593065 4.235484 221 (B2)--V 2.613806 4.041496 222 (B1)--V 2.631616 4.648621 223 (A2)--V 2.639734 4.057575 224 (B1)--V 2.656941 5.596713 225 (A1)--V 2.693095 4.083330 226 (B2)--V 2.704527 4.150627 227 (B2)--V 2.737744 4.354474 228 (A1)--V 2.752513 4.197083 229 (A1)--V 2.765024 4.116205 230 (B2)--V 2.785096 4.341776 231 (B1)--V 2.826322 6.173606 232 (B1)--V 2.841943 6.228218 233 (A2)--V 2.854798 6.105789 234 (A2)--V 2.870952 6.026502 235 (B2)--V 2.890544 5.391122 236 (A1)--V 2.902800 4.654713 237 (B1)--V 2.931228 6.083309 238 (B2)--V 2.942530 5.878888 239 (B2)--V 3.044574 5.860804 240 (A2)--V 3.064433 5.109292 241 (A1)--V 3.090738 5.251997 242 (B1)--V 3.108860 6.049372 243 (A1)--V 3.140783 5.742324 244 (B2)--V 3.144682 5.724494 245 (B1)--V 3.149538 5.436784 246 (A1)--V 3.163735 5.047747 247 (B1)--V 3.227712 5.870779 248 (B2)--V 3.239973 5.649496 249 (A2)--V 3.249123 5.366992 250 (A2)--V 3.270193 5.201957 251 (B2)--V 3.272468 5.625583 252 (A1)--V 3.276516 5.907866 253 (A2)--V 3.279004 5.009141 254 (B1)--V 3.296681 5.069604 255 (A1)--V 3.315220 5.507449 256 (A1)--V 3.326033 5.298113 257 (B2)--V 3.352118 6.011831 258 (A2)--V 3.383438 5.030993 259 (A1)--V 3.394266 6.069048 260 (B1)--V 3.415850 5.247114 261 (A1)--V 3.469352 5.797879 262 (B2)--V 3.475024 6.685585 263 (B1)--V 3.475068 5.331258 264 (A2)--V 3.478874 5.214428 265 (A1)--V 3.510950 5.843693 266 (B2)--V 3.530458 5.891057 267 (B1)--V 3.536846 5.696353 268 (B2)--V 3.559322 5.792159 269 (A1)--V 3.570725 6.657875 270 (A1)--V 3.595768 6.171545 271 (B1)--V 3.599693 5.380114 272 (A2)--V 3.614909 5.397353 273 (A1)--V 3.624596 6.346443 274 (B2)--V 3.646953 5.973008 275 (B1)--V 3.650785 5.391230 276 (A2)--V 3.654500 5.385410 277 (A1)--V 3.727554 6.419918 278 (B2)--V 3.728835 6.738232 279 (A1)--V 3.756505 6.552500 280 (B1)--V 3.811921 5.584476 281 (A1)--V 3.815611 6.061613 282 (A2)--V 3.816787 5.585303 283 (B2)--V 3.843390 6.052894 284 (B2)--V 3.858134 5.882979 285 (A1)--V 3.881022 5.877053 286 (A1)--V 3.895281 6.489708 287 (B2)--V 3.929175 5.874668 288 (A1)--V 3.999694 6.474765 289 (B2)--V 4.004087 6.655655 290 (B1)--V 4.020984 8.323011 291 (A1)--V 4.035868 6.126105 292 (B2)--V 4.106836 6.091835 293 (A1)--V 4.123703 6.345656 294 (B2)--V 4.175679 6.620872 295 (A2)--V 4.209248 6.265973 296 (B1)--V 4.209935 6.287241 297 (A1)--V 4.328691 6.797469 298 (B2)--V 4.340998 6.655029 299 (A1)--V 4.369339 6.590502 300 (B2)--V 4.378817 7.952746 301 (A1)--V 4.591150 6.971986 302 (B2)--V 4.633078 7.255806 303 (A1)--V 4.698722 7.383307 304 (A2)--V 4.835267 7.282405 305 (A1)--V 4.844773 7.757471 306 (B2)--V 4.881585 8.020825 307 (A1)--V 4.940074 7.422447 308 (B1)--V 5.202078 7.694285 309 (B2)--V 5.299482 8.437241 310 (A1)--V 5.310791 9.849974 311 (B2)--V 5.391340 7.936735 312 (A1)--V 5.743312 8.639257 313 (A1)--V 23.645617 60.269170 314 (A1)--V 23.924207 60.324113 315 (B2)--V 23.934561 60.318257 316 (A1)--V 24.022843 60.418957 317 (A1)--V 24.070409 60.369543 318 (B2)--V 24.130246 60.448219 319 (B2)--V 24.162301 60.474961 320 (A1)--V 24.237648 60.533067 321 (A1)--V 24.462337 60.648192 322 (A1)--V 35.706001 89.001158 Total kinetic energy from orbitals= 4.014572554023D+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: C9H9N 2,6-dimethylphenyl isocyanide C2v Storage needed: 316354 in NPA, 421264 in NBO ( 104855605 available) GSVD: LWork= 47184 too small for GESVD, short by 66888 words or 66888 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -10.03486 2 C 1 S Val( 2S) 1.07717 -0.25302 3 C 1 S Ryd( 4S) 0.00055 1.02132 4 C 1 S Ryd( 3S) 0.00006 0.74408 5 C 1 S Ryd( 5S) 0.00000 23.08214 6 C 1 px Val( 2p) 1.21650 -0.11042 7 C 1 px Ryd( 4p) 0.00054 0.51648 8 C 1 px Ryd( 3p) 0.00014 0.41071 9 C 1 px Ryd( 5p) 0.00002 2.98014 10 C 1 py Val( 2p) 1.10165 -0.10090 11 C 1 py Ryd( 4p) 0.00159 0.63004 12 C 1 py Ryd( 3p) 0.00031 0.46379 13 C 1 py Ryd( 5p) 0.00008 3.09834 14 C 1 pz Val( 2p) 1.18367 -0.10433 15 C 1 pz Ryd( 4p) 0.00273 0.60254 16 C 1 pz Ryd( 3p) 0.00012 0.51637 17 C 1 pz Ryd( 5p) 0.00003 3.16299 18 C 1 dxy Ryd( 3d) 0.00026 1.55007 19 C 1 dxy Ryd( 4d) 0.00002 2.65230 20 C 1 dxz Ryd( 3d) 0.00159 1.83432 21 C 1 dxz Ryd( 4d) 0.00004 3.02835 22 C 1 dyz Ryd( 3d) 0.00136 1.95025 23 C 1 dyz Ryd( 4d) 0.00009 3.17656 24 C 1 dx2y2 Ryd( 3d) 0.00156 1.92947 25 C 1 dx2y2 Ryd( 4d) 0.00009 3.18849 26 C 1 dz2 Ryd( 3d) 0.00022 1.70463 27 C 1 dz2 Ryd( 4d) 0.00007 2.94570 28 C 2 S Cor( 1S) 1.99897 -10.05847 29 C 2 S Val( 2S) 0.88244 -0.15241 30 C 2 S Ryd( 3S) 0.00072 1.17525 31 C 2 S Ryd( 4S) 0.00013 2.27081 32 C 2 S Ryd( 5S) 0.00001 20.28670 33 C 2 px Val( 2p) 0.96988 -0.11834 34 C 2 px Ryd( 3p) 0.00111 0.59837 35 C 2 px Ryd( 4p) 0.00036 0.72715 36 C 2 px Ryd( 5p) 0.00007 2.54941 37 C 2 py Val( 2p) 1.05483 -0.06619 38 C 2 py Ryd( 4p) 0.00472 1.32249 39 C 2 py Ryd( 3p) 0.00025 0.85956 40 C 2 py Ryd( 5p) 0.00009 3.40069 41 C 2 pz Val( 2p) 1.08067 -0.07040 42 C 2 pz Ryd( 4p) 0.00350 1.19476 43 C 2 pz Ryd( 3p) 0.00017 0.96195 44 C 2 pz Ryd( 5p) 0.00011 3.37117 45 C 2 dxy Ryd( 3d) 0.00040 1.44885 46 C 2 dxy Ryd( 4d) 0.00024 3.15740 47 C 2 dxz Ryd( 3d) 0.00034 1.44523 48 C 2 dxz Ryd( 4d) 0.00015 3.17380 49 C 2 dyz Ryd( 3d) 0.00072 2.05546 50 C 2 dyz Ryd( 4d) 0.00089 3.67635 51 C 2 dx2y2 Ryd( 3d) 0.00101 2.01713 52 C 2 dx2y2 Ryd( 4d) 0.00018 3.52462 53 C 2 dz2 Ryd( 3d) 0.00071 2.18421 54 C 2 dz2 Ryd( 4d) 0.00054 3.64002 55 C 3 S Cor( 1S) 1.99904 -10.03731 56 C 3 S Val( 2S) 0.93673 -0.16658 57 C 3 S Ryd( 4S) 0.00102 1.48056 58 C 3 S Ryd( 3S) 0.00013 0.76581 59 C 3 S Ryd( 5S) 0.00001 21.20294 60 C 3 px Val( 2p) 1.01546 -0.12254 61 C 3 px Ryd( 4p) 0.00108 0.50726 62 C 3 px Ryd( 3p) 0.00047 0.33417 63 C 3 px Ryd( 5p) 0.00002 2.80251 64 C 3 py Val( 2p) 1.14944 -0.06891 65 C 3 py Ryd( 4p) 0.00604 1.17061 66 C 3 py Ryd( 3p) 0.00030 0.50603 67 C 3 py Ryd( 5p) 0.00009 3.48632 68 C 3 pz Val( 2p) 1.08441 -0.06213 69 C 3 pz Ryd( 4p) 0.00432 0.91611 70 C 3 pz Ryd( 3p) 0.00047 0.58015 71 C 3 pz Ryd( 5p) 0.00014 3.32527 72 C 3 dxy Ryd( 3d) 0.00029 1.35170 73 C 3 dxy Ryd( 4d) 0.00009 2.96313 74 C 3 dxz Ryd( 3d) 0.00035 1.42433 75 C 3 dxz Ryd( 4d) 0.00007 3.04815 76 C 3 dyz Ryd( 3d) 0.00078 2.23557 77 C 3 dyz Ryd( 4d) 0.00065 3.65576 78 C 3 dx2y2 Ryd( 3d) 0.00118 1.78222 79 C 3 dx2y2 Ryd( 4d) 0.00017 3.35494 80 C 3 dz2 Ryd( 3d) 0.00101 2.19205 81 C 3 dz2 Ryd( 4d) 0.00039 3.53544 82 C 4 S Cor( 1S) 1.99915 -10.04252 83 C 4 S Val( 2S) 0.94619 -0.17591 84 C 4 S Ryd( 4S) 0.00120 1.45419 85 C 4 S Ryd( 3S) 0.00014 0.79842 86 C 4 S Ryd( 5S) 0.00000 21.13146 87 C 4 px Val( 2p) 0.97979 -0.12136 88 C 4 px Ryd( 4p) 0.00093 0.50466 89 C 4 px Ryd( 3p) 0.00036 0.33428 90 C 4 px Ryd( 5p) 0.00002 2.74234 91 C 4 py Val( 2p) 1.05970 -0.05883 92 C 4 py Ryd( 4p) 0.00468 0.79148 93 C 4 py Ryd( 3p) 0.00030 0.64218 94 C 4 py Ryd( 5p) 0.00020 3.33183 95 C 4 pz Val( 2p) 1.17231 -0.06674 96 C 4 pz Ryd( 4p) 0.00721 1.15361 97 C 4 pz Ryd( 3p) 0.00025 0.41901 98 C 4 pz Ryd( 5p) 0.00006 3.39809 99 C 4 dxy Ryd( 3d) 0.00021 1.50688 100 C 4 dxy Ryd( 4d) 0.00015 2.98178 101 C 4 dxz Ryd( 3d) 0.00033 1.40014 102 C 4 dxz Ryd( 4d) 0.00004 2.86786 103 C 4 dyz Ryd( 3d) 0.00081 2.09457 104 C 4 dyz Ryd( 4d) 0.00037 3.48202 105 C 4 dx2y2 Ryd( 3d) 0.00126 2.35304 106 C 4 dx2y2 Ryd( 4d) 0.00018 3.33890 107 C 4 dz2 Ryd( 3d) 0.00074 1.94437 108 C 4 dz2 Ryd( 4d) 0.00072 3.45888 109 C 5 S Cor( 1S) 1.99904 -10.03731 110 C 5 S Val( 2S) 0.93673 -0.16658 111 C 5 S Ryd( 4S) 0.00102 1.48056 112 C 5 S Ryd( 3S) 0.00013 0.76581 113 C 5 S Ryd( 5S) 0.00001 21.20294 114 C 5 px Val( 2p) 1.01546 -0.12254 115 C 5 px Ryd( 4p) 0.00108 0.50726 116 C 5 px Ryd( 3p) 0.00047 0.33417 117 C 5 px Ryd( 5p) 0.00002 2.80251 118 C 5 py Val( 2p) 1.14944 -0.06891 119 C 5 py Ryd( 4p) 0.00604 1.17061 120 C 5 py Ryd( 3p) 0.00030 0.50603 121 C 5 py Ryd( 5p) 0.00009 3.48632 122 C 5 pz Val( 2p) 1.08441 -0.06213 123 C 5 pz Ryd( 4p) 0.00432 0.91611 124 C 5 pz Ryd( 3p) 0.00047 0.58015 125 C 5 pz Ryd( 5p) 0.00014 3.32527 126 C 5 dxy Ryd( 3d) 0.00029 1.35170 127 C 5 dxy Ryd( 4d) 0.00009 2.96313 128 C 5 dxz Ryd( 3d) 0.00035 1.42433 129 C 5 dxz Ryd( 4d) 0.00007 3.04815 130 C 5 dyz Ryd( 3d) 0.00078 2.23557 131 C 5 dyz Ryd( 4d) 0.00065 3.65576 132 C 5 dx2y2 Ryd( 3d) 0.00118 1.78222 133 C 5 dx2y2 Ryd( 4d) 0.00017 3.35494 134 C 5 dz2 Ryd( 3d) 0.00101 2.19205 135 C 5 dz2 Ryd( 4d) 0.00039 3.53544 136 C 6 S Cor( 1S) 1.99897 -10.05847 137 C 6 S Val( 2S) 0.88244 -0.15241 138 C 6 S Ryd( 3S) 0.00072 1.17525 139 C 6 S Ryd( 4S) 0.00013 2.27080 140 C 6 S Ryd( 5S) 0.00001 20.28671 141 C 6 px Val( 2p) 0.96988 -0.11834 142 C 6 px Ryd( 3p) 0.00111 0.59837 143 C 6 px Ryd( 4p) 0.00036 0.72715 144 C 6 px Ryd( 5p) 0.00007 2.54941 145 C 6 py Val( 2p) 1.05483 -0.06619 146 C 6 py Ryd( 4p) 0.00472 1.32249 147 C 6 py Ryd( 3p) 0.00025 0.85956 148 C 6 py Ryd( 5p) 0.00009 3.40069 149 C 6 pz Val( 2p) 1.08067 -0.07040 150 C 6 pz Ryd( 4p) 0.00350 1.19476 151 C 6 pz Ryd( 3p) 0.00017 0.96195 152 C 6 pz Ryd( 5p) 0.00011 3.37117 153 C 6 dxy Ryd( 3d) 0.00040 1.44885 154 C 6 dxy Ryd( 4d) 0.00024 3.15740 155 C 6 dxz Ryd( 3d) 0.00034 1.44523 156 C 6 dxz Ryd( 4d) 0.00015 3.17380 157 C 6 dyz Ryd( 3d) 0.00072 2.05546 158 C 6 dyz Ryd( 4d) 0.00089 3.67635 159 C 6 dx2y2 Ryd( 3d) 0.00101 2.01713 160 C 6 dx2y2 Ryd( 4d) 0.00018 3.52462 161 C 6 dz2 Ryd( 3d) 0.00071 2.18421 162 C 6 dz2 Ryd( 4d) 0.00054 3.64002 163 C 7 S Cor( 1S) 1.99866 -10.09533 164 C 7 S Val( 2S) 0.81868 -0.11474 165 C 7 S Ryd( 3S) 0.00145 1.29566 166 C 7 S Ryd( 4S) 0.00005 2.07169 167 C 7 S Ryd( 5S) 0.00002 19.62269 168 C 7 px Val( 2p) 1.07052 -0.13660 169 C 7 px Ryd( 4p) 0.00203 0.56739 170 C 7 px Ryd( 3p) 0.00020 0.54551 171 C 7 px Ryd( 5p) 0.00003 2.27536 172 C 7 py Val( 2p) 1.12383 -0.09011 173 C 7 py Ryd( 4p) 0.00296 1.24457 174 C 7 py Ryd( 3p) 0.00079 1.08339 175 C 7 py Ryd( 5p) 0.00026 2.31178 176 C 7 pz Val( 2p) 0.87596 -0.04360 177 C 7 pz Ryd( 4p) 0.00680 1.10183 178 C 7 pz Ryd( 3p) 0.00128 0.95207 179 C 7 pz Ryd( 5p) 0.00012 2.64460 180 C 7 dxy Ryd( 3d) 0.00043 2.17169 181 C 7 dxy Ryd( 4d) 0.00005 2.39277 182 C 7 dxz Ryd( 3d) 0.00065 2.23065 183 C 7 dxz Ryd( 4d) 0.00015 2.37010 184 C 7 dyz Ryd( 3d) 0.00095 2.62376 185 C 7 dyz Ryd( 4d) 0.00041 3.51000 186 C 7 dx2y2 Ryd( 3d) 0.00071 2.77278 187 C 7 dx2y2 Ryd( 4d) 0.00027 3.01764 188 C 7 dz2 Ryd( 3d) 0.00068 2.58103 189 C 7 dz2 Ryd( 4d) 0.00097 3.36538 190 N 8 S Cor( 1S) 1.99915 -14.18035 191 N 8 S Val( 2S) 1.21770 -0.49073 192 N 8 S Ryd( 3S) 0.00509 1.27595 193 N 8 S Ryd( 4S) 0.00006 1.40086 194 N 8 S Ryd( 5S) 0.00000 34.96039 195 N 8 px Val( 2p) 1.43885 -0.24906 196 N 8 px Ryd( 3p) 0.00131 0.56416 197 N 8 px Ryd( 4p) 0.00030 0.83019 198 N 8 px Ryd( 5p) 0.00001 3.80849 199 N 8 py Val( 2p) 1.46440 -0.24970 200 N 8 py Ryd( 3p) 0.00434 0.79675 201 N 8 py Ryd( 4p) 0.00008 0.93068 202 N 8 py Ryd( 5p) 0.00003 4.05547 203 N 8 pz Val( 2p) 1.37263 -0.29444 204 N 8 pz Ryd( 4p) 0.00962 1.08741 205 N 8 pz Ryd( 3p) 0.00018 1.06088 206 N 8 pz Ryd( 5p) 0.00003 4.61857 207 N 8 dxy Ryd( 3d) 0.00011 1.33322 208 N 8 dxy Ryd( 4d) 0.00002 4.47850 209 N 8 dxz Ryd( 3d) 0.00159 1.62176 210 N 8 dxz Ryd( 4d) 0.00003 4.82087 211 N 8 dyz Ryd( 3d) 0.00132 1.76226 212 N 8 dyz Ryd( 4d) 0.00007 4.96964 213 N 8 dx2y2 Ryd( 3d) 0.00006 1.42694 214 N 8 dx2y2 Ryd( 4d) 0.00001 4.58506 215 N 8 dz2 Ryd( 3d) 0.00295 2.93375 216 N 8 dz2 Ryd( 4d) 0.00004 5.50771 217 C 9 S Cor( 1S) 1.99952 -10.02412 218 C 9 S Val( 2S) 1.56471 -0.33389 219 C 9 S Ryd( 3S) 0.01057 0.89960 220 C 9 S Ryd( 4S) 0.00006 1.84062 221 C 9 S Ryd( 5S) 0.00001 21.44484 222 C 9 px Val( 2p) 0.55963 -0.04810 223 C 9 px Ryd( 4p) 0.00115 0.74726 224 C 9 px Ryd( 3p) 0.00010 0.42159 225 C 9 px Ryd( 5p) 0.00002 2.41961 226 C 9 py Val( 2p) 0.52814 -0.04624 227 C 9 py Ryd( 4p) 0.00052 0.78110 228 C 9 py Ryd( 3p) 0.00004 0.45385 229 C 9 py Ryd( 5p) 0.00002 2.48235 230 C 9 pz Val( 2p) 1.05245 0.08185 231 C 9 pz Ryd( 4p) 0.00490 0.73626 232 C 9 pz Ryd( 3p) 0.00006 0.68931 233 C 9 pz Ryd( 5p) 0.00002 2.42830 234 C 9 dxy Ryd( 4d) 0.00000 2.46647 235 C 9 dxy Ryd( 3d) 0.00002 1.67669 236 C 9 dxz Ryd( 4d) 0.00150 2.80860 237 C 9 dxz Ryd( 3d) 0.00002 2.23810 238 C 9 dyz Ryd( 4d) 0.00143 2.92134 239 C 9 dyz Ryd( 3d) 0.00001 2.43895 240 C 9 dx2y2 Ryd( 4d) 0.00000 2.46894 241 C 9 dx2y2 Ryd( 3d) 0.00002 1.72476 242 C 9 dz2 Ryd( 4d) 0.00144 3.59437 243 C 9 dz2 Ryd( 3d) 0.00007 2.61471 244 C 10 S Cor( 1S) 1.99929 -10.03486 245 C 10 S Val( 2S) 1.07717 -0.25302 246 C 10 S Ryd( 4S) 0.00055 1.02132 247 C 10 S Ryd( 3S) 0.00006 0.74408 248 C 10 S Ryd( 5S) 0.00000 23.08214 249 C 10 px Val( 2p) 1.21650 -0.11042 250 C 10 px Ryd( 4p) 0.00054 0.51648 251 C 10 px Ryd( 3p) 0.00014 0.41071 252 C 10 px Ryd( 5p) 0.00002 2.98014 253 C 10 py Val( 2p) 1.10165 -0.10090 254 C 10 py Ryd( 4p) 0.00159 0.63004 255 C 10 py Ryd( 3p) 0.00031 0.46379 256 C 10 py Ryd( 5p) 0.00008 3.09834 257 C 10 pz Val( 2p) 1.18367 -0.10433 258 C 10 pz Ryd( 4p) 0.00273 0.60254 259 C 10 pz Ryd( 3p) 0.00012 0.51637 260 C 10 pz Ryd( 5p) 0.00003 3.16299 261 C 10 dxy Ryd( 3d) 0.00026 1.55007 262 C 10 dxy Ryd( 4d) 0.00002 2.65230 263 C 10 dxz Ryd( 3d) 0.00159 1.83432 264 C 10 dxz Ryd( 4d) 0.00004 3.02835 265 C 10 dyz Ryd( 3d) 0.00136 1.95025 266 C 10 dyz Ryd( 4d) 0.00009 3.17656 267 C 10 dx2y2 Ryd( 3d) 0.00156 1.92947 268 C 10 dx2y2 Ryd( 4d) 0.00009 3.18849 269 C 10 dz2 Ryd( 3d) 0.00022 1.70463 270 C 10 dz2 Ryd( 4d) 0.00007 2.94570 271 H 11 S Val( 1S) 0.77696 0.02863 272 H 11 S Ryd( 2S) 0.00078 0.60837 273 H 11 S Ryd( 3S) 0.00014 2.24228 274 H 11 px Ryd( 2p) 0.00018 2.52772 275 H 11 py Ryd( 2p) 0.00012 2.08953 276 H 11 pz Ryd( 2p) 0.00016 2.30893 277 H 12 S Val( 1S) 0.77696 0.02863 278 H 12 S Ryd( 2S) 0.00078 0.60837 279 H 12 S Ryd( 3S) 0.00014 2.24228 280 H 12 px Ryd( 2p) 0.00018 2.52772 281 H 12 py Ryd( 2p) 0.00012 2.08953 282 H 12 pz Ryd( 2p) 0.00016 2.30893 283 H 13 S Val( 1S) 0.79053 0.02494 284 H 13 S Ryd( 2S) 0.00064 0.87885 285 H 13 S Ryd( 3S) 0.00010 1.91292 286 H 13 px Ryd( 2p) 0.00009 1.93307 287 H 13 py Ryd( 2p) 0.00021 2.64764 288 H 13 pz Ryd( 2p) 0.00014 2.36970 289 H 14 S Val( 1S) 0.79088 0.03657 290 H 14 S Ryd( 2S) 0.00059 1.36736 291 H 14 S Ryd( 3S) 0.00016 1.70560 292 H 14 px Ryd( 2p) 0.00020 1.93196 293 H 14 py Ryd( 2p) 0.00032 2.82347 294 H 14 pz Ryd( 2p) 0.00013 2.68921 295 H 15 S Val( 1S) 0.79032 0.03644 296 H 15 S Ryd( 2S) 0.00067 1.05465 297 H 15 S Ryd( 3S) 0.00016 1.98098 298 H 15 px Ryd( 2p) 0.00020 1.91148 299 H 15 py Ryd( 2p) 0.00005 2.55385 300 H 15 pz Ryd( 2p) 0.00039 2.91315 301 H 16 S Val( 1S) 0.79088 0.03657 302 H 16 S Ryd( 2S) 0.00059 1.36736 303 H 16 S Ryd( 3S) 0.00016 1.70560 304 H 16 px Ryd( 2p) 0.00020 1.93196 305 H 16 py Ryd( 2p) 0.00032 2.82347 306 H 16 pz Ryd( 2p) 0.00013 2.68921 307 H 17 S Val( 1S) 0.77696 0.02863 308 H 17 S Ryd( 2S) 0.00078 0.60837 309 H 17 S Ryd( 3S) 0.00014 2.24228 310 H 17 px Ryd( 2p) 0.00018 2.52772 311 H 17 py Ryd( 2p) 0.00012 2.08953 312 H 17 pz Ryd( 2p) 0.00016 2.30893 313 H 18 S Val( 1S) 0.77696 0.02863 314 H 18 S Ryd( 2S) 0.00078 0.60837 315 H 18 S Ryd( 3S) 0.00014 2.24228 316 H 18 px Ryd( 2p) 0.00018 2.52772 317 H 18 py Ryd( 2p) 0.00012 2.08953 318 H 18 pz Ryd( 2p) 0.00016 2.30893 319 H 19 S Val( 1S) 0.79053 0.02494 320 H 19 S Ryd( 2S) 0.00064 0.87885 321 H 19 S Ryd( 3S) 0.00010 1.91292 322 H 19 px Ryd( 2p) 0.00009 1.93307 323 H 19 py Ryd( 2p) 0.00021 2.64764 324 H 19 pz Ryd( 2p) 0.00014 2.36970 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom N 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58976 1.99929 4.57898 0.01149 6.58976 C 2 -0.00321 1.99897 3.98781 0.01643 6.00321 C 3 -0.20416 1.99904 4.18604 0.01908 6.20416 C 4 -0.17728 1.99915 4.15799 0.02014 6.17728 C 5 -0.20416 1.99904 4.18604 0.01908 6.20416 C 6 -0.00321 1.99897 3.98781 0.01643 6.00321 C 7 0.09108 1.99866 3.88898 0.02127 5.90892 N 8 -0.51998 1.99915 5.49357 0.02726 7.51998 C 9 0.27357 1.99952 3.70493 0.02198 5.72643 C 10 -0.58976 1.99929 4.57898 0.01149 6.58976 H 11 0.22166 0.00000 0.77696 0.00137 0.77834 H 12 0.22166 0.00000 0.77696 0.00137 0.77834 H 13 0.20829 0.00000 0.79053 0.00118 0.79171 H 14 0.20773 0.00000 0.79088 0.00140 0.79227 H 15 0.20821 0.00000 0.79032 0.00147 0.79179 H 16 0.20773 0.00000 0.79088 0.00140 0.79227 H 17 0.22166 0.00000 0.77696 0.00137 0.77834 H 18 0.22166 0.00000 0.77696 0.00137 0.77834 H 19 0.20829 0.00000 0.79053 0.00118 0.79171 ======================================================================= * Total * -0.00000 19.99110 49.81211 0.19679 70.00000 Natural Population -------------------------------------------------------- Core 19.99110 ( 99.9555% of 20) Valence 49.81211 ( 99.6242% of 50) Natural Minimal Basis 69.80321 ( 99.7189% of 70) Natural Rydberg Basis 0.19679 ( 0.2811% of 70) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.50)3d( 0.01) C 2 [core]2S( 0.88)2p( 3.11)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 6 [core]2S( 0.88)2p( 3.11)4p( 0.01) C 7 [core]2S( 0.82)2p( 3.07)4p( 0.01) N 8 [core]2S( 1.22)2p( 4.28)3S( 0.01)3p( 0.01)3d( 0.01)4p( 0.01) C 9 [core]2S( 1.56)2p( 2.14)3S( 0.01)4p( 0.01) C 10 [core]2S( 1.08)2p( 3.50)3d( 0.01) H 11 1S( 0.78) H 12 1S( 0.78) H 13 1S( 0.79) H 14 1S( 0.79) H 15 1S( 0.79) H 16 1S( 0.79) H 17 1S( 0.78) H 18 1S( 0.78) H 19 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 66.57940 3.42060 10 21 0 4 3 3 0.43 2(2) 1.90 66.57940 3.42060 10 21 0 4 3 3 0.43 3(1) 1.80 66.57940 3.42060 10 21 0 4 3 3 0.43 4(2) 1.80 66.57940 3.42060 10 21 0 4 3 3 0.43 5(1) 1.70 66.57940 3.42060 10 21 0 4 3 3 0.43 6(2) 1.70 66.57940 3.42060 10 21 0 4 3 3 0.43 7(1) 1.60 67.79056 2.20944 10 23 0 2 1 3 0.43 8(2) 1.60 68.42332 1.57668 10 24 0 1 0 3 0.43 9(3) 1.60 68.42332 1.57668 10 24 0 1 0 3 0.43 10(1) 1.50 68.42332 1.57668 10 24 0 1 0 3 0.43 11(2) 1.50 68.42332 1.57668 10 24 0 1 0 3 0.43 12(1) 1.60 68.42332 1.57668 10 24 0 1 0 3 0.43 ----------------------------------------------------------------------------- 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 6 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 19.99111 ( 99.956% of 20) Valence Lewis 48.43221 ( 96.864% of 50) ================== ============================ Total Lewis 68.42332 ( 97.748% of 70) ----------------------------------------------------- Valence non-Lewis 1.45545 ( 2.079% of 70) Rydberg non-Lewis 0.12124 ( 0.173% of 70) ================== ============================ Total non-Lewis 1.57668 ( 2.252% of 70) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98107) BD ( 1) C 1 - C 2 ( 48.39%) 0.6957* C 1 s( 29.91%)p 2.34( 69.97%)d 0.00( 0.11%) 0.0003 0.5467 0.0158 -0.0009 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7231 0.0069 0.0133 -0.0010 -0.4200 0.0112 0.0066 -0.0009 0.0000 -0.0000 0.0000 -0.0000 0.0252 -0.0010 -0.0224 0.0013 -0.0029 -0.0002 ( 51.61%) 0.7184* C 2 s( 31.92%)p 2.13( 68.03%)d 0.00( 0.04%) -0.0001 0.5650 0.0011 -0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.7100 -0.0009 -0.0035 -0.0017 0.4196 0.0107 -0.0028 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0063 0.0108 -0.0140 -0.0006 0.0056 -0.0061 2. (1.97672) BD ( 1) C 1 - H 17 ( 60.96%) 0.7808* C 1 s( 23.21%)p 3.30( 76.69%)d 0.00( 0.09%) 0.0001 -0.4818 0.0046 0.0004 0.0002 0.7066 0.0065 0.0045 0.0015 -0.0656 0.0153 -0.0041 0.0005 -0.5128 0.0023 0.0001 0.0009 -0.0014 0.0021 0.0250 0.0010 0.0005 0.0001 -0.0174 -0.0014 0.0013 -0.0006 ( 39.04%) 0.6248* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0001 -0.0120 0.0019 0.0092 3. (1.97672) BD ( 1) C 1 - H 18 ( 60.96%) 0.7808* C 1 s( 23.21%)p 3.30( 76.69%)d 0.00( 0.09%) -0.0001 0.4818 -0.0046 -0.0004 -0.0002 0.7066 0.0065 0.0045 0.0015 0.0656 -0.0153 0.0041 -0.0005 0.5128 -0.0023 -0.0001 -0.0009 -0.0014 0.0021 0.0250 0.0010 -0.0005 -0.0001 0.0174 0.0014 -0.0013 0.0006 ( 39.04%) 0.6248* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0001 -0.0120 -0.0019 -0.0092 4. (1.98864) BD ( 1) C 1 - H 19 ( 60.36%) 0.7769* C 1 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.08%) -0.0001 0.4862 -0.0044 0.0016 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.6829 -0.0062 0.0066 -0.0018 -0.5441 -0.0183 0.0014 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0227 -0.0050 -0.0131 -0.0011 0.0096 -0.0025 ( 39.64%) 0.6296* H 19 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0004 0.0004 0.0000 -0.0126 0.0097 5. (1.97124) BD ( 1) C 2 - C 3 ( 51.09%) 0.7148* C 2 s( 35.03%)p 1.85( 64.91%)d 0.00( 0.07%) -0.0001 0.5918 -0.0055 0.0020 0.0003 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0246 0.0008 0.0005 -0.8052 0.0062 0.0037 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0055 -0.0016 -0.0078 0.0072 0.0211 0.0100 ( 48.91%) 0.6994* C 3 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.12%) 0.0001 0.5972 -0.0049 0.0028 0.0009 0.0000 0.0000 0.0000 0.0000 0.0316 -0.0320 0.0028 -0.0030 0.7999 -0.0131 -0.0139 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0037 -0.0135 0.0080 0.0284 0.0075 6. (1.96361) BD ( 1) C 2 - C 7 ( 48.75%) 0.6982* C 2 s( 32.91%)p 2.04( 66.99%)d 0.00( 0.11%) 0.0001 0.5736 0.0027 -0.0029 0.0007 0.0000 0.0000 0.0000 0.0000 -0.7036 -0.0108 0.0040 0.0006 0.4179 -0.0118 -0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0104 -0.0264 0.0005 0.0000 -0.0063 ( 51.25%) 0.7159* C 7 s( 37.34%)p 1.68( 62.60%)d 0.00( 0.05%) -0.0002 0.6111 -0.0055 -0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.7070 0.0009 -0.0050 0.0029 -0.3546 -0.0203 0.0030 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0059 -0.0176 -0.0046 -0.0028 0.0064 7. (1.63808) BD ( 2) C 2 - C 7 ( 45.94%) 0.6778* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9997 0.0005 0.0002 0.0019 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0222 -0.0032 0.0001 0.0015 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 ( 54.06%) 0.7353* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9999 0.0024 0.0004 -0.0030 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0082 -0.0012 -0.0074 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 8. (1.97709) BD ( 1) C 3 - C 4 ( 50.23%) 0.7087* C 3 s( 35.82%)p 1.79( 64.07%)d 0.00( 0.11%) -0.0000 0.5982 -0.0165 -0.0023 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6799 -0.0055 0.0117 -0.0012 -0.4199 0.0441 0.0011 0.0009 0.0000 0.0000 0.0000 0.0000 0.0114 0.0094 -0.0293 0.0021 0.0004 -0.0051 ( 49.77%) 0.7055* C 4 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0001 0.5980 -0.0127 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0373 0.0085 -0.0001 0.3749 0.0275 0.0100 0.0025 0.0000 0.0000 0.0000 0.0000 0.0179 0.0077 -0.0240 0.0011 0.0100 -0.0086 9. (1.66009) BD ( 2) C 3 - C 4 ( 51.35%) 0.7166* 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 0.9996 0.0149 0.0191 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0064 0.0056 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 48.65%) 0.6975* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0157 -0.0162 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.0054 0.0149 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.97851) BD ( 1) C 3 - H 16 ( 60.45%) 0.7775* C 3 s( 28.37%)p 2.52( 71.59%)d 0.00( 0.04%) -0.0004 0.5323 0.0178 -0.0004 -0.0007 0.0000 0.0000 0.0000 0.0000 0.7310 0.0146 -0.0007 -0.0025 -0.4258 0.0003 -0.0019 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0103 -0.0123 -0.0048 -0.0009 -0.0039 ( 39.55%) 0.6289* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0010 0.0000 -0.0180 0.0099 11. (1.97709) BD ( 1) C 4 - C 5 ( 49.77%) 0.7055* C 4 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0001 0.5980 -0.0127 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0373 -0.0085 0.0001 0.3749 0.0275 0.0100 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0077 -0.0240 0.0011 0.0100 -0.0086 ( 50.23%) 0.7087* C 5 s( 35.82%)p 1.79( 64.07%)d 0.00( 0.11%) -0.0000 0.5982 -0.0165 -0.0023 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6799 0.0055 -0.0117 0.0012 -0.4199 0.0441 0.0011 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.0094 -0.0293 0.0021 0.0004 -0.0051 12. (1.97937) BD ( 1) C 4 - H 15 ( 60.47%) 0.7776* C 4 s( 28.31%)p 2.53( 71.64%)d 0.00( 0.04%) 0.0004 -0.5317 -0.0212 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8462 0.0177 -0.0027 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.0016 -0.0179 -0.0104 ( 39.53%) 0.6288* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0008 -0.0011 0.0000 0.0000 -0.0200 13. (1.97124) BD ( 1) C 5 - C 6 ( 48.91%) 0.6994* C 5 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.12%) 0.0001 0.5972 -0.0049 0.0028 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0316 0.0320 -0.0028 0.0030 0.7999 -0.0131 -0.0139 0.0020 0.0000 0.0000 0.0000 0.0000 0.0062 -0.0037 -0.0135 0.0080 0.0284 0.0075 ( 51.09%) 0.7148* C 6 s( 35.03%)p 1.85( 64.91%)d 0.00( 0.07%) -0.0001 0.5918 -0.0055 0.0020 0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0046 0.0246 -0.0008 -0.0005 -0.8052 0.0062 0.0037 -0.0004 0.0000 -0.0000 -0.0000 0.0000 -0.0055 0.0016 -0.0078 0.0072 0.0211 0.0100 14. (1.64921) BD ( 2) C 5 - C 6 ( 51.76%) 0.7194* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9996 0.0154 0.0163 0.0032 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0093 0.0016 0.0167 0.0025 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 ( 48.24%) 0.6945* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9997 0.0015 0.0132 0.0051 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0148 -0.0027 -0.0136 -0.0073 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 15. (1.97851) BD ( 1) C 5 - H 14 ( 60.45%) 0.7775* C 5 s( 28.37%)p 2.52( 71.59%)d 0.00( 0.04%) 0.0004 -0.5323 -0.0178 0.0004 0.0007 0.0000 0.0000 0.0000 0.0000 0.7310 0.0146 -0.0007 -0.0025 0.4258 -0.0003 0.0019 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0103 0.0123 0.0048 0.0009 0.0039 ( 39.55%) 0.6289* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0010 0.0000 -0.0180 -0.0099 16. (1.96361) BD ( 1) C 6 - C 7 ( 48.75%) 0.6982* C 6 s( 32.91%)p 2.04( 66.99%)d 0.00( 0.11%) 0.0001 0.5736 0.0027 -0.0029 0.0007 -0.0000 0.0000 -0.0000 0.0000 0.7036 0.0108 -0.0040 -0.0006 0.4179 -0.0118 -0.0012 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0153 0.0104 -0.0264 0.0005 0.0000 -0.0063 ( 51.25%) 0.7159* C 7 s( 37.34%)p 1.68( 62.60%)d 0.00( 0.05%) -0.0002 0.6111 -0.0055 -0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 -0.7070 -0.0009 0.0050 -0.0029 -0.3546 -0.0203 0.0030 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0059 -0.0176 -0.0046 -0.0028 0.0064 17. (1.98107) BD ( 1) C 6 - C 10 ( 51.61%) 0.7184* C 6 s( 31.92%)p 2.13( 68.03%)d 0.00( 0.04%) -0.0001 0.5650 0.0011 -0.0000 -0.0009 -0.0000 0.0000 -0.0000 0.0000 -0.7100 0.0009 0.0035 0.0017 0.4196 0.0107 -0.0028 -0.0012 0.0000 -0.0000 -0.0000 0.0000 -0.0063 -0.0108 -0.0140 -0.0006 0.0056 -0.0061 ( 48.39%) 0.6957* C 10 s( 29.91%)p 2.34( 69.97%)d 0.00( 0.11%) 0.0003 0.5467 0.0158 -0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 0.7231 -0.0069 -0.0133 0.0010 -0.4200 0.0112 0.0066 -0.0009 0.0000 -0.0000 0.0000 0.0000 -0.0252 0.0010 -0.0224 0.0013 -0.0029 -0.0002 18. (1.98664) BD ( 1) C 7 - N 8 ( 37.64%) 0.6135* C 7 s( 25.20%)p 2.97( 74.75%)d 0.00( 0.06%) -0.0002 0.5014 0.0237 0.0008 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8643 -0.0115 0.0191 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0035 -0.0031 0.0196 -0.0125 ( 62.36%) 0.7897* N 8 s( 46.73%)p 1.14( 53.20%)d 0.00( 0.06%) -0.0001 0.6826 0.0372 -0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.7289 -0.0250 -0.0088 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0006 -0.0008 0.0250 0.0001 19. (1.99374) BD ( 1) N 8 - C 9 ( 67.21%) 0.8198* N 8 s( 53.12%)p 0.88( 46.73%)d 0.00( 0.16%) -0.0001 0.7281 -0.0313 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6827 -0.0334 0.0011 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0011 0.0004 0.0395 0.0029 ( 32.79%) 0.5726* C 9 s( 31.57%)p 2.16( 68.27%)d 0.01( 0.16%) 0.0000 0.5503 -0.1135 -0.0009 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8249 0.0477 0.0011 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0011 0.0390 0.0087 20. (1.98207) BD ( 2) N 8 - C 9 ( 73.77%) 0.8589* N 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0119 -0.0021 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0274 -0.0011 -0.0000 -0.0000 -0.0000 0.0000 ( 26.23%) 0.5122* C 9 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0267 -0.0029 0.0011 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0520 0.0013 -0.0000 0.0000 -0.0000 -0.0000 21. (1.94398) BD ( 3) N 8 - C 9 ( 73.29%) 0.8561* N 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0047 -0.0063 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 26.71%) 0.5169* C 9 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0210 0.0061 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0536 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.97672) BD ( 1) C 10 - H 11 ( 60.96%) 0.7808* C 10 s( 23.21%)p 3.30( 76.69%)d 0.00( 0.09%) -0.0001 0.4818 -0.0046 -0.0004 -0.0002 0.7066 0.0065 0.0045 0.0015 -0.0656 0.0153 -0.0041 0.0005 0.5128 -0.0023 -0.0001 -0.0009 0.0014 -0.0021 0.0250 0.0010 0.0005 0.0001 0.0174 0.0014 -0.0013 0.0006 ( 39.04%) 0.6248* H 11 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0001 -0.0120 0.0019 -0.0092 23. (1.97672) BD ( 1) C 10 - H 12 ( 60.96%) 0.7808* C 10 s( 23.21%)p 3.30( 76.69%)d 0.00( 0.09%) 0.0001 -0.4818 0.0046 0.0004 0.0002 0.7066 0.0065 0.0045 0.0015 0.0656 -0.0153 0.0041 -0.0005 -0.5128 0.0023 0.0001 0.0009 0.0014 -0.0021 0.0250 0.0010 -0.0005 -0.0001 -0.0174 -0.0014 0.0013 -0.0006 ( 39.04%) 0.6248* H 12 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0001 -0.0120 -0.0019 0.0092 24. (1.98864) BD ( 1) C 10 - H 13 ( 60.36%) 0.7769* C 10 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.08%) 0.0001 -0.4862 0.0044 -0.0016 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.6829 -0.0062 0.0066 -0.0018 0.5441 0.0183 -0.0014 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0227 -0.0050 0.0131 0.0011 -0.0096 0.0025 ( 39.64%) 0.6296* H 13 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0004 -0.0004 0.0000 -0.0126 -0.0097 25. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 26. (1.99897) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99905) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 28. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99905) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 30. (1.99897) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99866) CR ( 1) C 7 s(100.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 32. (1.99915) CR ( 1) N 8 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 33. (1.99951) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 34. (1.99929) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0002 -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 35. (1.97185) LP ( 1) C 9 s( 69.23%)p 0.44( 30.74%)d 0.00( 0.02%) -0.0008 0.8317 0.0238 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5531 0.0383 -0.0022 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0007 -0.0149 0.0013 36. (0.00298) RY*( 1) C 1 s( 0.55%)p99.99( 96.59%)d 5.20( 2.86%) 0.0000 -0.0025 0.0014 0.0739 0.0046 0.0000 0.0000 0.0000 0.0000 0.0136 -0.4857 0.0006 0.0211 -0.0103 0.8528 -0.0404 -0.0219 -0.0000 0.0000 0.0000 0.0000 0.0450 0.0763 0.0017 0.1111 0.0641 0.0655 37. (0.00082) RY*( 2) C 1 s( 0.00%)p 1.00( 60.90%)d 0.64( 39.10%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0157 0.7459 0.2011 0.1093 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5443 -0.0576 0.2358 0.1893 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 38. (0.00047) RY*( 3) C 1 s( 36.53%)p 1.53( 55.96%)d 0.21( 7.50%) 0.0000 0.0121 0.6017 0.0536 -0.0169 -0.0000 -0.0000 -0.0000 -0.0000 0.0191 0.6264 -0.1505 -0.1081 0.0157 0.3403 -0.0681 -0.1089 0.0000 -0.0000 -0.0000 -0.0000 -0.1631 0.1324 -0.1058 0.0347 -0.0969 0.0953 39. (0.00031) RY*( 4) C 1 s( 10.44%)p 3.06( 31.89%)d 5.53( 57.67%) -0.0000 -0.0016 0.2870 -0.1324 0.0667 -0.0000 -0.0000 -0.0000 -0.0000 -0.0220 -0.3941 -0.1630 -0.2656 -0.0205 -0.1774 -0.1131 -0.1459 0.0000 -0.0000 -0.0000 -0.0000 -0.4172 0.2325 0.4549 -0.3181 -0.1224 0.1595 40. (0.00017) RY*( 5) C 1 s( 7.87%)p 3.47( 27.30%)d 8.23( 64.83%) -0.0000 0.0026 0.0070 0.2794 0.0248 0.0000 0.0000 0.0000 0.0000 -0.0072 0.0770 -0.2069 -0.4005 -0.0035 0.0329 -0.2498 -0.0172 -0.0000 0.0000 0.0000 0.0000 0.0727 -0.2829 0.2373 -0.0672 0.5897 -0.3929 41. (0.00015) RY*( 6) C 1 s( 0.00%)p 1.00( 47.52%)d 1.10( 52.48%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0187 -0.1249 -0.6281 0.2544 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1517 0.1260 0.6636 -0.2135 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 42. (0.00014) RY*( 7) C 1 s( 28.36%)p 1.91( 54.13%)d 0.62( 17.51%) 0.0000 -0.0064 0.4699 0.2484 -0.0322 0.0000 0.0000 0.0000 -0.0000 -0.0032 -0.3303 -0.2279 0.2747 0.0109 -0.2099 0.4958 -0.1215 -0.0000 0.0000 0.0000 0.0000 -0.0857 -0.0932 -0.2549 0.1308 0.2516 -0.1168 43. (0.00004) RY*( 8) C 1 s( 24.58%)p 2.31( 56.80%)d 0.76( 18.61%) 44. (0.00002) RY*( 9) C 1 s( 67.05%)p 0.14( 9.47%)d 0.35( 23.48%) 45. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 41.18%)d 1.43( 58.82%) 46. (0.00002) RY*(11) C 1 s( 7.60%)p 3.34( 25.40%)d 8.82( 67.00%) 47. (0.00000) RY*(12) C 1 s( 9.30%)p 7.85( 73.05%)d 1.90( 17.65%) 48. (0.00001) RY*(13) C 1 s( 6.97%)p11.37( 79.23%)d 1.98( 13.80%) 49. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 1.42%)d69.44( 98.58%) 50. (0.00001) RY*(15) C 1 s( 0.00%)p 1.00( 60.80%)d 0.64( 39.20%) 51. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 6.66%)d14.02( 93.34%) 52. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 81.66%)d 0.22( 18.34%) 53. (0.00000) RY*(18) C 1 s( 3.62%)p 2.87( 10.39%)d23.75( 85.99%) 54. (0.00001) RY*(19) C 1 s( 0.86%)p56.97( 48.83%)d58.69( 50.31%) 55. (0.00000) RY*(20) C 1 s( 0.45%)p46.99( 21.01%)d99.99( 78.55%) 56. (0.00000) RY*(21) C 1 s( 93.65%)p 0.04( 3.49%)d 0.03( 2.86%) 57. (0.00000) RY*(22) C 1 s( 2.18%)p 3.07( 6.69%)d41.75( 91.12%) 58. (0.00546) RY*( 1) C 2 s( 0.10%)p99.99( 90.63%)d89.54( 9.27%) 0.0000 -0.0121 0.0232 0.0184 0.0037 -0.0000 -0.0000 -0.0000 -0.0000 0.0159 -0.7920 0.0088 -0.0232 0.0105 -0.5204 -0.0846 0.0079 -0.0000 -0.0000 0.0000 0.0000 0.0789 -0.2520 0.0679 0.0061 -0.0822 0.1076 59. (0.00271) RY*( 2) C 2 s( 0.05%)p99.99( 92.72%)d99.99( 7.24%) 0.0000 0.0105 0.0164 0.0023 0.0087 0.0000 -0.0000 -0.0000 -0.0000 0.0080 0.4896 -0.1207 -0.0112 -0.0095 -0.8155 0.0576 0.0652 0.0000 0.0000 -0.0000 -0.0000 -0.0517 0.1518 -0.0561 0.1360 0.0373 0.1537 60. (0.00135) RY*( 3) C 2 s( 0.00%)p 1.00( 83.00%)d 0.20( 17.00%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0003 0.8971 0.0669 0.1442 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0808 -0.3197 -0.1837 -0.1657 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 61. (0.00103) RY*( 4) C 2 s( 44.66%)p 0.23( 10.49%)d 1.00( 44.85%) -0.0000 0.0006 0.6678 0.0139 0.0212 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.1893 -0.2011 0.1397 -0.0001 0.0403 0.0863 -0.0044 -0.0000 -0.0000 0.0000 0.0000 -0.4352 0.4403 0.2096 -0.0497 0.1134 0.0771 62. (0.00082) RY*( 5) C 2 s( 0.00%)p 1.00( 43.33%)d 1.31( 56.67%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0096 -0.1188 0.6310 0.1446 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.3708 0.3705 -0.4524 -0.2953 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 63. (0.00058) RY*( 6) C 2 s( 1.64%)p12.18( 20.02%)d47.68( 78.34%) -0.0000 0.0049 0.1255 0.0138 0.0215 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0073 -0.1723 0.0423 0.0081 0.1651 0.2135 -0.3093 -0.0000 -0.0000 0.0000 0.0000 0.3765 0.0683 -0.0376 0.2914 -0.3802 0.6372 64. (0.00043) RY*( 7) C 2 s( 47.36%)p 0.49( 23.10%)d 0.62( 29.54%) 0.0000 0.0093 0.6823 0.0738 -0.0506 -0.0000 0.0000 0.0000 0.0000 0.0043 0.2424 0.3574 -0.1456 -0.0084 -0.0340 -0.1339 0.0644 0.0000 0.0000 -0.0000 -0.0000 0.2359 -0.4515 0.0370 -0.1337 -0.1209 -0.0454 65. (0.00021) RY*( 8) C 2 s( 0.00%)p 1.00( 17.60%)d 4.68( 82.40%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0082 0.1766 0.3371 0.1764 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.3898 0.1661 0.7515 0.2825 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 66. (0.00018) RY*( 9) C 2 s( 32.94%)p 1.69( 55.64%)d 0.35( 11.42%) 0.0000 -0.0027 -0.1176 0.5611 0.0275 -0.0000 -0.0000 -0.0000 -0.0000 0.0039 -0.0477 0.6023 -0.1548 0.0022 -0.0596 0.2997 -0.2720 0.0000 0.0000 -0.0000 -0.0000 -0.2148 0.1948 -0.0647 -0.1119 -0.0078 0.1157 67. (0.00014) RY*(10) C 2 s( 27.66%)p 1.34( 37.00%)d 1.28( 35.35%) 0.0000 -0.0018 -0.0036 0.5251 -0.0284 -0.0000 -0.0000 -0.0000 -0.0000 0.0033 0.0084 -0.2264 0.0364 -0.0120 0.0593 -0.4923 0.2670 0.0000 0.0000 -0.0000 -0.0000 -0.1978 0.0525 -0.3232 0.0522 -0.4521 0.0046 68. (0.00011) RY*(11) C 2 s( 6.25%)p 2.92( 18.23%)d12.08( 75.52%) -0.0000 -0.0265 0.1788 0.1392 -0.1022 0.0000 -0.0000 -0.0000 -0.0000 -0.0005 -0.1187 0.1013 0.3926 0.0052 0.0101 0.0363 0.0488 -0.0000 -0.0000 0.0000 0.0000 0.2839 0.0804 -0.5820 0.3123 0.4722 -0.0948 69. (0.00008) RY*(12) C 2 s( 16.84%)p 0.58( 9.77%)d 4.36( 73.39%) 70. (0.00006) RY*(13) C 2 s( 6.35%)p 9.51( 60.38%)d 5.24( 33.27%) 71. (0.00005) RY*(14) C 2 s( 0.00%)p 1.00( 8.07%)d11.40( 91.93%) 72. (0.00004) RY*(15) C 2 s( 5.51%)p 5.18( 28.58%)d11.95( 65.90%) 73. (0.00001) RY*(16) C 2 s( 13.95%)p 4.93( 68.77%)d 1.24( 17.27%) 74. (0.00000) RY*(17) C 2 s( 95.95%)p 0.01( 0.87%)d 0.03( 3.19%) 75. (0.00001) RY*(18) C 2 s( 0.69%)p99.99( 78.25%)d30.50( 21.06%) 76. (0.00001) RY*(19) C 2 s( 0.00%)p 1.00( 25.70%)d 2.89( 74.30%) 77. (0.00000) RY*(20) C 2 s( 0.19%)p30.15( 5.63%)d99.99( 94.18%) 78. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 25.38%)d 2.94( 74.62%) 79. (0.00000) RY*(22) C 2 s( 0.00%)p 1.00( 96.96%)d 0.03( 3.04%) 80. (0.00599) RY*( 1) C 3 s( 0.22%)p99.99( 90.99%)d40.88( 8.80%) 0.0000 -0.0206 0.0004 0.0386 0.0153 -0.0000 -0.0000 -0.0000 -0.0000 0.0244 -0.8905 0.0274 0.0062 -0.0198 0.3257 -0.0887 0.0341 -0.0000 -0.0000 -0.0000 -0.0000 -0.0591 0.2416 -0.0062 0.0720 -0.0440 0.1375 81. (0.00218) RY*( 2) C 3 s( 0.09%)p99.99( 97.41%)d27.73( 2.50%) 0.0000 0.0107 -0.0020 0.0268 -0.0081 -0.0000 -0.0000 -0.0000 -0.0000 -0.0193 -0.3595 0.1070 0.0791 -0.0339 -0.8811 0.2046 0.0858 -0.0000 -0.0000 -0.0000 -0.0000 0.0509 0.0153 -0.0152 -0.0502 0.0766 -0.1166 82. (0.00094) RY*( 3) C 3 s( 0.00%)p 1.00( 83.81%)d 0.19( 16.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.8671 0.2847 0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3474 -0.0896 -0.1621 0.0830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. (0.00068) RY*( 4) C 3 s( 6.56%)p 2.05( 13.43%)d12.20( 80.01%) 0.0000 -0.0052 0.2529 -0.0250 0.0313 0.0000 0.0000 0.0000 0.0000 0.0099 -0.1355 0.2412 -0.0108 0.0062 0.2089 0.1171 -0.0116 0.0000 0.0000 0.0000 0.0000 0.7092 -0.3444 0.0824 -0.1215 0.2896 -0.2705 84. (0.00057) RY*( 5) C 3 s( 46.86%)p 0.77( 36.19%)d 0.36( 16.95%) -0.0000 0.0086 0.6814 0.0621 0.0171 0.0000 0.0000 0.0000 0.0000 -0.0258 0.0083 -0.2845 0.2729 -0.0084 -0.1409 -0.3862 0.1916 0.0000 0.0000 0.0000 0.0000 0.0587 -0.1562 0.0779 0.1073 -0.0556 0.3479 85. (0.00041) RY*( 6) C 3 s( 0.00%)p 1.00( 6.24%)d15.02( 93.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0059 0.0713 -0.1830 0.1543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2848 0.3457 0.7553 0.4080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. (0.00032) RY*( 7) C 3 s( 23.62%)p 1.17( 27.57%)d 2.07( 48.82%) -0.0000 0.0093 0.3659 -0.3167 0.0432 -0.0000 -0.0000 -0.0000 -0.0000 -0.0172 -0.0648 -0.1874 -0.0115 -0.0041 0.0162 0.0848 -0.4780 -0.0000 -0.0000 -0.0000 -0.0000 -0.3671 0.1149 0.3497 -0.2449 0.2735 -0.2883 87. (0.00016) RY*( 8) C 3 s( 18.02%)p 1.74( 31.32%)d 2.81( 50.66%) 0.0000 -0.0184 -0.1966 0.3653 -0.0880 0.0000 0.0000 0.0000 0.0000 0.0058 0.0171 -0.2721 0.0306 -0.0208 -0.0673 -0.4382 -0.2023 0.0000 0.0000 0.0000 0.0000 0.0969 0.1733 -0.2288 0.1325 0.6109 -0.1551 88. (0.00009) RY*( 9) C 3 s( 53.65%)p 0.35( 18.60%)d 0.52( 27.75%) 89. (0.00008) RY*(10) C 3 s( 0.00%)p 1.00( 17.09%)d 4.85( 82.91%) 90. (0.00005) RY*(11) C 3 s( 34.97%)p 1.18( 41.37%)d 0.68( 23.66%) 91. (0.00004) RY*(12) C 3 s( 9.39%)p 5.64( 52.94%)d 4.01( 37.66%) 92. (0.00001) RY*(13) C 3 s( 7.27%)p 9.82( 71.37%)d 2.94( 21.37%) 93. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 1.24%)d79.56( 98.76%) 94. (0.00001) RY*(15) C 3 s( 0.00%)p 1.00( 94.16%)d 0.06( 5.84%) 95. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 96. (0.00001) RY*(17) C 3 s( 4.01%)p13.01( 52.11%)d10.96( 43.88%) 97. (0.00001) RY*(18) C 3 s( 5.01%)p 0.91( 4.56%)d18.06( 90.43%) 98. (0.00000) RY*(19) C 3 s( 85.79%)p 0.10( 9.00%)d 0.06( 5.21%) 99. (0.00001) RY*(20) C 3 s( 0.50%)p13.34( 6.64%)d99.99( 92.86%) 100. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 97.41%)d 0.03( 2.59%) 101. (0.00001) RY*(22) C 3 s( 4.21%)p11.08( 46.62%)d11.69( 49.17%) 102. (0.00660) RY*( 1) C 4 s( 0.81%)p99.99( 89.37%)d12.09( 9.82%) -0.0000 0.0237 0.0384 0.0780 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0367 -0.9410 -0.0755 -0.0348 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0857 0.1499 -0.0782 0.2495 103. (0.00232) RY*( 2) C 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0495 0.9691 0.1037 -0.2154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 -0.0235 -0.0000 -0.0000 -0.0000 -0.0000 104. (0.00084) RY*( 3) C 4 s( 0.00%)p 1.00( 77.18%)d 0.30( 22.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.8326 -0.2496 0.1271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0628 -0.0532 -0.4423 0.1609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. (0.00051) RY*( 4) C 4 s( 63.39%)p 0.10( 6.63%)d 0.47( 29.97%) -0.0000 0.0054 0.7957 -0.0243 -0.0100 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0129 0.1602 0.0545 -0.1938 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.1731 0.0479 -0.4553 0.2454 106. (0.00048) RY*( 5) C 4 s( 0.00%)p 1.00( 34.94%)d 1.86( 65.06%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0422 0.5034 0.3068 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3652 0.7192 0.0000 -0.0000 0.0000 -0.0000 107. (0.00042) RY*( 6) C 4 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.0688 -0.0201 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7607 0.6438 -0.0366 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. (0.00018) RY*( 7) C 4 s( 34.33%)p 0.47( 16.10%)d 1.44( 49.58%) -0.0000 -0.0097 0.3849 0.4383 -0.0543 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0103 -0.1635 0.2791 -0.2371 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0253 -0.2221 0.4458 -0.4971 109. (0.00011) RY*( 8) C 4 s( 61.30%)p 0.05( 3.10%)d 0.58( 35.60%) 0.0000 -0.0105 -0.3568 0.6968 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0253 0.1283 0.1075 -0.0487 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.4679 -0.0373 -0.3538 0.1024 110. (0.00008) RY*( 9) C 4 s( 14.89%)p 0.50( 7.38%)d 5.22( 77.73%) 111. (0.00006) RY*(10) C 4 s( 0.00%)p 1.00( 86.66%)d 0.15( 13.34%) 112. (0.00003) RY*(11) C 4 s( 0.00%)p 1.00( 3.36%)d28.75( 96.64%) 113. (0.00003) RY*(12) C 4 s( 6.32%)p 1.10( 6.97%)d13.71( 86.70%) 114. (0.00001) RY*(13) C 4 s( 5.33%)p15.45( 82.33%)d 2.31( 12.34%) 115. (0.00002) RY*(14) C 4 s( 0.00%)p 1.00( 97.15%)d 0.03( 2.85%) 116. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 22.36%)d 3.47( 77.64%) 117. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 3.18%)d30.49( 96.82%) 118. (0.00001) RY*(17) C 4 s( 0.00%)p 1.00( 75.25%)d 0.33( 24.75%) 119. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 120. (0.00000) RY*(19) C 4 s( 13.59%)p 6.20( 84.28%)d 0.16( 2.13%) 121. (0.00000) RY*(20) C 4 s( 2.90%)p 0.94( 2.73%)d32.52( 94.37%) 122. (0.00000) RY*(21) C 4 s( 97.26%)p 0.01( 1.17%)d 0.02( 1.57%) 123. (0.00000) RY*(22) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 124. (0.00599) RY*( 1) C 5 s( 0.22%)p99.99( 90.99%)d40.88( 8.80%) 0.0000 -0.0206 0.0004 0.0386 0.0153 -0.0000 0.0000 0.0000 0.0000 -0.0244 0.8905 -0.0274 -0.0062 -0.0198 0.3257 -0.0887 0.0341 -0.0000 -0.0000 -0.0000 -0.0000 0.0591 -0.2416 -0.0062 0.0720 -0.0440 0.1375 125. (0.00218) RY*( 2) C 5 s( 0.09%)p99.99( 97.41%)d27.73( 2.50%) 0.0000 0.0107 -0.0020 0.0268 -0.0081 -0.0000 0.0000 0.0000 0.0000 0.0193 0.3595 -0.1070 -0.0791 -0.0339 -0.8811 0.2046 0.0858 -0.0000 -0.0000 -0.0000 -0.0000 -0.0509 -0.0153 -0.0152 -0.0502 0.0766 -0.1166 126. (0.00095) RY*( 3) C 5 s( 0.00%)p 1.00( 82.48%)d 0.21( 17.52%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0115 0.8535 0.3058 0.0511 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.3027 0.1309 -0.2563 0.0274 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 127. (0.00068) RY*( 4) C 5 s( 6.56%)p 2.05( 13.43%)d12.20( 80.01%) -0.0000 -0.0052 0.2529 -0.0250 0.0313 0.0000 0.0000 0.0000 0.0000 -0.0099 0.1355 -0.2412 0.0108 0.0062 0.2089 0.1171 -0.0116 0.0000 0.0000 0.0000 0.0000 -0.7092 0.3444 0.0824 -0.1215 0.2896 -0.2705 128. (0.00057) RY*( 5) C 5 s( 46.86%)p 0.77( 36.19%)d 0.36( 16.95%) 0.0000 0.0086 0.6814 0.0621 0.0171 0.0000 0.0000 0.0000 0.0000 0.0258 -0.0083 0.2845 -0.2729 -0.0084 -0.1409 -0.3862 0.1916 0.0000 0.0000 0.0000 0.0000 -0.0587 0.1562 0.0779 0.1073 -0.0556 0.3479 129. (0.00040) RY*( 6) C 5 s( 0.00%)p 1.00( 7.82%)d11.78( 92.18%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0104 0.1767 -0.1451 0.1607 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.3379 -0.3253 0.7257 0.4185 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 130. (0.00032) RY*( 7) C 5 s( 23.62%)p 1.17( 27.57%)d 2.07( 48.82%) 0.0000 0.0093 0.3659 -0.3167 0.0432 -0.0000 -0.0000 -0.0000 -0.0000 0.0172 0.0648 0.1874 0.0115 -0.0041 0.0162 0.0848 -0.4780 0.0000 0.0000 0.0000 0.0000 0.3671 -0.1149 0.3497 -0.2449 0.2735 -0.2883 131. (0.00016) RY*( 8) C 5 s( 18.02%)p 1.74( 31.32%)d 2.81( 50.66%) 0.0000 -0.0184 -0.1966 0.3653 -0.0880 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.0171 0.2721 -0.0306 -0.0208 -0.0673 -0.4382 -0.2023 0.0000 0.0000 0.0000 0.0000 -0.0969 -0.1733 -0.2288 0.1325 0.6109 -0.1551 132. (0.00009) RY*( 9) C 5 s( 53.65%)p 0.35( 18.60%)d 0.52( 27.75%) 133. (0.00008) RY*(10) C 5 s( 0.00%)p 1.00( 16.87%)d 4.93( 83.13%) 134. (0.00005) RY*(11) C 5 s( 34.97%)p 1.18( 41.37%)d 0.68( 23.66%) 135. (0.00004) RY*(12) C 5 s( 9.39%)p 5.64( 52.94%)d 4.01( 37.66%) 136. (0.00001) RY*(13) C 5 s( 7.27%)p 9.82( 71.37%)d 2.94( 21.37%) 137. (0.00000) RY*(14) C 5 s( 0.00%)p 1.00( 29.61%)d 2.38( 70.39%) 138. (0.00001) RY*(15) C 5 s( 0.00%)p 1.00( 71.37%)d 0.40( 28.63%) 139. (0.00001) RY*(16) C 5 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 140. (0.00001) RY*(17) C 5 s( 4.01%)p13.01( 52.11%)d10.96( 43.88%) 141. (0.00001) RY*(18) C 5 s( 5.01%)p 0.91( 4.56%)d18.06( 90.43%) 142. (0.00000) RY*(19) C 5 s( 85.79%)p 0.10( 9.00%)d 0.06( 5.21%) 143. (0.00001) RY*(20) C 5 s( 0.50%)p13.34( 6.64%)d99.99( 92.86%) 144. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 91.41%)d 0.09( 8.59%) 145. (0.00001) RY*(22) C 5 s( 4.21%)p11.08( 46.62%)d11.68( 49.17%) 146. (0.00546) RY*( 1) C 6 s( 0.10%)p99.99( 90.63%)d89.54( 9.27%) 0.0000 -0.0121 0.0232 0.0184 0.0037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0159 0.7920 -0.0088 0.0232 0.0105 -0.5204 -0.0846 0.0079 -0.0000 0.0000 0.0000 0.0000 -0.0789 0.2520 0.0679 0.0061 -0.0822 0.1076 147. (0.00271) RY*( 2) C 6 s( 0.05%)p99.99( 92.72%)d99.99( 7.24%) 0.0000 0.0105 0.0164 0.0023 0.0087 -0.0000 -0.0000 -0.0000 -0.0000 -0.0080 -0.4896 0.1207 0.0112 -0.0095 -0.8155 0.0576 0.0652 -0.0000 0.0000 0.0000 0.0000 0.0517 -0.1518 -0.0561 0.1360 0.0373 0.1537 148. (0.00135) RY*( 3) C 6 s( 0.00%)p 1.00( 82.64%)d 0.21( 17.36%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0046 0.8965 0.0542 0.1402 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0717 0.3271 -0.1847 -0.1656 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 149. (0.00103) RY*( 4) C 6 s( 44.66%)p 0.23( 10.49%)d 1.00( 44.85%) -0.0000 0.0006 0.6678 0.0139 0.0212 0.0000 -0.0000 -0.0000 -0.0000 0.0015 0.1893 0.2011 -0.1397 -0.0001 0.0403 0.0863 -0.0044 0.0000 -0.0000 -0.0000 -0.0000 0.4352 -0.4403 0.2096 -0.0497 0.1134 0.0771 150. (0.00072) RY*( 5) C 6 s( 0.00%)p 1.00( 38.77%)d 1.58( 61.23%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0138 -0.1253 0.5961 0.1286 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.3350 -0.3458 -0.5199 -0.3320 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 151. (0.00058) RY*( 6) C 6 s( 1.64%)p12.18( 20.02%)d47.68( 78.34%) -0.0000 0.0049 0.1255 0.0138 0.0215 0.0000 -0.0000 -0.0000 -0.0000 0.0082 -0.0073 0.1723 -0.0423 0.0081 0.1651 0.2135 -0.3093 0.0000 -0.0000 -0.0000 -0.0000 -0.3765 -0.0683 -0.0376 0.2914 -0.3802 0.6372 152. (0.00043) RY*( 7) C 6 s( 47.36%)p 0.49( 23.10%)d 0.62( 29.54%) 0.0000 0.0093 0.6823 0.0738 -0.0506 -0.0000 -0.0000 -0.0000 -0.0000 -0.0043 -0.2424 -0.3574 0.1456 -0.0084 -0.0340 -0.1339 0.0644 -0.0000 0.0000 0.0000 0.0000 -0.2359 0.4515 0.0370 -0.1337 -0.1209 -0.0454 153. (0.00023) RY*( 8) C 6 s( 0.00%)p 1.00( 22.67%)d 3.41( 77.33%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0106 0.1770 0.3978 0.1923 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.4213 -0.1995 0.6990 0.2597 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 154. (0.00018) RY*( 9) C 6 s( 32.94%)p 1.69( 55.64%)d 0.35( 11.42%) 0.0000 -0.0027 -0.1176 0.5611 0.0275 -0.0000 -0.0000 -0.0000 -0.0000 -0.0039 0.0477 -0.6023 0.1548 0.0022 -0.0596 0.2997 -0.2720 -0.0000 0.0000 0.0000 0.0000 0.2148 -0.1948 -0.0647 -0.1119 -0.0078 0.1157 155. (0.00014) RY*(10) C 6 s( 27.66%)p 1.34( 37.00%)d 1.28( 35.35%) 0.0000 -0.0018 -0.0036 0.5251 -0.0284 0.0000 0.0000 0.0000 0.0000 -0.0033 -0.0084 0.2264 -0.0364 -0.0120 0.0593 -0.4923 0.2670 -0.0000 -0.0000 0.0000 0.0000 0.1978 -0.0525 -0.3232 0.0522 -0.4521 0.0046 156. (0.00011) RY*(11) C 6 s( 6.25%)p 2.92( 18.23%)d12.08( 75.52%) -0.0000 -0.0265 0.1788 0.1392 -0.1022 0.0000 -0.0000 -0.0000 -0.0000 0.0005 0.1187 -0.1013 -0.3926 0.0052 0.0101 0.0363 0.0488 -0.0000 0.0000 0.0000 0.0000 -0.2839 -0.0804 -0.5820 0.3123 0.4722 -0.0948 157. (0.00008) RY*(12) C 6 s( 16.84%)p 0.58( 9.77%)d 4.36( 73.39%) 158. (0.00006) RY*(13) C 6 s( 6.35%)p 9.51( 60.38%)d 5.24( 33.27%) 159. (0.00005) RY*(14) C 6 s( 0.00%)p 1.00( 8.05%)d11.43( 91.95%) 160. (0.00004) RY*(15) C 6 s( 5.51%)p 5.18( 28.58%)d11.95( 65.90%) 161. (0.00001) RY*(16) C 6 s( 13.86%)p 4.56( 63.24%)d 1.65( 22.90%) 162. (0.00000) RY*(17) C 6 s( 95.58%)p 0.01( 0.88%)d 0.04( 3.54%) 163. (0.00001) RY*(18) C 6 s( 1.15%)p63.53( 73.16%)d22.30( 25.68%) 164. (0.00001) RY*(19) C 6 s( 0.00%)p 1.00( 25.61%)d 2.90( 74.39%) 165. (0.00000) RY*(20) C 6 s( 0.19%)p85.75( 16.24%)d99.99( 83.57%) 166. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 25.35%)d 2.94( 74.65%) 167. (0.00000) RY*(22) C 6 s( 0.00%)p 1.00( 96.96%)d 0.03( 3.04%) 168. (0.00649) RY*( 1) C 7 s( 2.17%)p42.67( 92.51%)d 2.46( 5.32%) 0.0000 0.0269 0.1435 0.0126 0.0143 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0133 0.9573 0.0895 -0.0212 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0160 -0.1127 0.0688 -0.1885 169. (0.00341) RY*( 2) C 7 s( 0.00%)p 1.00( 86.03%)d 0.16( 13.97%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0068 0.9231 0.0764 0.0477 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.2707 0.2576 -0.0000 0.0000 -0.0000 -0.0000 170. (0.00254) RY*( 3) C 7 s( 0.00%)p 1.00( 80.58%)d 0.24( 19.42%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0049 0.8914 -0.0980 0.0408 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0165 -0.0023 -0.4009 0.1821 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 171. (0.00174) RY*( 4) C 7 s( 47.10%)p 0.91( 42.93%)d 0.21( 9.97%) -0.0000 -0.0162 0.6859 0.0079 0.0165 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0239 -0.1802 0.6231 0.0893 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0448 0.0499 -0.2173 -0.2191 172. (0.00093) RY*( 5) C 7 s( 0.00%)p 1.00( 63.14%)d 0.58( 36.86%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0111 0.0198 0.7855 -0.1179 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5372 0.2828 -0.0000 0.0000 0.0000 0.0000 173. (0.00094) RY*( 6) C 7 s( 1.77%)p13.44( 23.80%)d42.02( 74.43%) 0.0000 0.0060 0.0185 0.1301 0.0201 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0038 -0.0812 -0.4695 0.1047 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0477 -0.0818 -0.4382 -0.7371 174. (0.00054) RY*( 7) C 7 s( 0.00%)p 1.00( 55.58%)d 0.80( 44.42%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0090 0.3057 -0.4477 -0.5117 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6359 -0.1996 0.0000 0.0000 0.0000 0.0000 175. (0.00052) RY*( 8) C 7 s( 0.00%)p 1.00( 1.75%)d56.13( 98.25%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0091 -0.0606 0.1162 0.0158 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9705 -0.1255 -0.1468 -0.0573 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 176. (0.00038) RY*( 9) C 7 s( 0.00%)p 1.00( 27.54%)d 2.63( 72.46%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0036 0.2316 -0.4587 -0.1063 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.2021 -0.0251 0.7658 0.3110 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 177. (0.00027) RY*(10) C 7 s( 19.21%)p 0.85( 16.42%)d 3.35( 64.37%) -0.0000 -0.0173 0.4152 -0.1268 -0.0579 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0048 -0.0763 -0.3363 0.2129 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4784 -0.5352 0.3333 0.1313 178. (0.00024) RY*(11) C 7 s( 26.80%)p 0.89( 23.82%)d 1.84( 49.39%) 0.0000 0.0175 0.4851 -0.1611 0.0798 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0121 0.0296 -0.4545 0.1747 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4655 0.4815 0.1865 0.1026 179. (0.00013) RY*(12) C 7 s( 0.00%)p 1.00( 76.24%)d 0.31( 23.76%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0010 0.0994 -0.2308 0.8362 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4830 0.0650 -0.0000 -0.0000 -0.0000 0.0000 180. (0.00013) RY*(13) C 7 s( 0.00%)p 1.00( 73.82%)d 0.35( 26.18%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0011 0.1186 0.8161 -0.2410 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0228 0.0016 0.2430 0.4496 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 181. (0.00012) RY*(14) C 7 s( 11.88%)p 4.05( 48.12%)d 3.37( 40.00%) -0.0000 -0.0024 -0.2312 0.2537 0.0311 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0149 -0.0795 0.2173 0.6538 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1737 -0.0168 0.5197 -0.3155 182. (0.00005) RY*(15) C 7 s( 12.35%)p 2.74( 33.80%)d 4.36( 53.85%) 183. (0.00005) RY*(16) C 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 184. (0.00004) RY*(17) C 7 s( 0.00%)p 1.00( 19.03%)d 4.26( 80.97%) 185. (0.00002) RY*(18) C 7 s( 86.44%)p 0.08( 6.93%)d 0.08( 6.64%) 186. (0.00000) RY*(19) C 7 s( 8.04%)p 0.22( 1.76%)d11.22( 90.20%) 187. (0.00000) RY*(20) C 7 s( 0.00%)p 1.00( 21.04%)d 3.75( 78.96%) 188. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 95.28%)d 0.05( 4.72%) 189. (0.00001) RY*(22) C 7 s( 84.36%)p 0.12( 9.94%)d 0.07( 5.70%) 190. (0.00817) RY*( 1) N 8 s( 14.75%)p 5.77( 85.12%)d 0.01( 0.13%) 0.0000 0.0385 0.3798 -0.0399 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0228 0.9215 0.0366 -0.0150 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0124 -0.0047 -0.0219 -0.0244 191. (0.00444) RY*( 2) N 8 s( 0.00%)p 1.00( 95.23%)d 0.05( 4.77%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.9751 -0.0093 0.0338 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.2138 0.0440 0.0000 0.0000 -0.0000 -0.0000 192. (0.00215) RY*( 3) N 8 s( 0.00%)p 1.00( 69.39%)d 0.44( 30.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.7576 -0.3461 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5450 0.0950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 193. (0.00105) RY*( 4) N 8 s( 83.69%)p 0.17( 14.27%)d 0.02( 2.05%) -0.0000 -0.0120 0.9038 0.1409 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0438 -0.3682 -0.0638 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0601 -0.0110 -0.1290 -0.0083 194. (0.00025) RY*( 5) N 8 s( 1.44%)p13.71( 19.79%)d54.56( 78.77%) -0.0000 -0.0401 0.0917 0.0018 -0.0664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0019 -0.3979 0.1990 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.1812 0.0995 0.8274 -0.2457 195. (0.00015) RY*( 6) N 8 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.0876 0.5293 0.2842 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5030 -0.6150 -0.0000 0.0000 -0.0000 0.0000 196. (0.00013) RY*( 7) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9258 -0.3779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 197. (0.00008) RY*( 8) N 8 s( 19.33%)p 1.10( 21.33%)d 3.07( 59.34%) 198. (0.00005) RY*( 9) N 8 s( 0.00%)p 1.00( 74.14%)d 0.35( 25.86%) 199. (0.00005) RY*(10) N 8 s( 0.00%)p 1.00( 32.33%)d 2.09( 67.67%) 200. (0.00004) RY*(11) N 8 s( 24.80%)p 1.00( 24.80%)d 2.03( 50.40%) 201. (0.00000) RY*(12) N 8 s( 11.50%)p 7.68( 88.36%)d 0.01( 0.13%) 202. (0.00001) RY*(13) N 8 s( 0.00%)p 1.00( 18.05%)d 4.54( 81.95%) 203. (0.00000) RY*(14) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 204. (0.00000) RY*(15) N 8 s( 45.08%)p 0.99( 44.53%)d 0.23( 10.40%) 205. (0.00000) RY*(16) N 8 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 206. (0.00000) RY*(17) N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 207. (0.00000) RY*(18) N 8 s( 0.00%)p 1.00( 75.78%)d 0.32( 24.22%) 208. (0.00000) RY*(19) N 8 s( 0.00%)p 1.00( 98.28%)d 0.02( 1.72%) 209. (0.00000) RY*(20) N 8 s( 0.41%)p 0.36( 0.15%)d99.99( 99.44%) 210. (0.00000) RY*(21) N 8 s( 98.79%)p 0.01( 1.07%)d 0.00( 0.14%) 211. (0.00001) RY*(22) N 8 s( 0.36%)p 1.84( 0.66%)d99.99( 98.99%) 212. (0.00250) RY*( 1) C 9 s( 73.10%)p 0.35( 25.82%)d 0.01( 1.07%) 0.0000 0.0663 0.8497 -0.0580 -0.0369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.1047 -0.4776 0.1248 -0.0600 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0158 0.0298 -0.0813 -0.0545 213. (0.00135) RY*( 2) C 9 s( 0.00%)p 1.00( 92.91%)d 0.08( 7.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0326 0.9398 0.1978 -0.0755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2504 -0.0906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 214. (0.00024) RY*( 3) C 9 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0334 0.9381 0.3057 0.0569 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1443 0.0358 0.0000 0.0000 -0.0000 0.0000 215. (0.00018) RY*( 4) C 9 s( 25.36%)p 2.82( 71.61%)d 0.12( 3.03%) 0.0000 -0.0285 0.4986 0.0318 -0.0563 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0325 0.8324 -0.1489 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0292 0.0574 0.1598 -0.0256 216. (0.00007) RY*( 5) C 9 s( 71.12%)p 0.11( 7.76%)d 0.30( 21.13%) 217. (0.00002) RY*( 6) C 9 s( 0.00%)p 1.00( 79.31%)d 0.26( 20.69%) 218. (0.00002) RY*( 7) C 9 s( 0.00%)p 1.00( 72.68%)d 0.38( 27.32%) 219. (0.00002) RY*( 8) C 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 220. (0.00002) RY*( 9) C 9 s( 0.00%)p 1.00( 90.88%)d 0.10( 9.12%) 221. (0.00001) RY*(10) C 9 s( 7.03%)p 0.09( 0.62%)d13.15( 92.36%) 222. (0.00001) RY*(11) C 9 s( 1.13%)p87.26( 98.73%)d 0.12( 0.14%) 223. (0.00000) RY*(12) C 9 s( 7.33%)p12.54( 91.96%)d 0.10( 0.71%) 224. (0.00000) RY*(13) C 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 225. (0.00001) RY*(14) C 9 s( 0.00%)p 1.00(100.00%) 226. (0.00000) RY*(15) C 9 s( 0.00%)p 1.00( 7.61%)d12.14( 92.39%) 227. (0.00000) RY*(16) C 9 s( 0.00%)p 1.00( 8.89%)d10.25( 91.11%) 228. (0.00000) RY*(17) C 9 s( 0.00%)p 1.00( 41.24%)d 1.42( 58.76%) 229. (0.00000) RY*(18) C 9 s( 0.00%)p 1.00( 9.25%)d 9.81( 90.75%) 230. (0.00000) RY*(19) C 9 s( 0.98%)p 0.10( 0.09%)d99.99( 98.93%) 231. (0.00000) RY*(20) C 9 s( 99.41%)p 0.00( 0.06%)d 0.01( 0.54%) 232. (0.00001) RY*(21) C 9 s( 3.70%)p 1.17( 4.31%)d24.88( 91.99%) 233. (0.00000) RY*(22) C 9 s( 10.04%)p 0.00( 0.03%)d 8.95( 89.93%) 234. (0.00298) RY*( 1) C 10 s( 0.55%)p99.99( 96.59%)d 5.20( 2.86%) 0.0000 -0.0025 0.0014 0.0739 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0136 0.4857 -0.0006 -0.0211 -0.0103 0.8528 -0.0404 -0.0219 0.0000 -0.0000 0.0000 0.0000 -0.0450 -0.0763 0.0017 0.1111 0.0641 0.0655 235. (0.00082) RY*( 2) C 10 s( 0.00%)p 1.00( 60.90%)d 0.64( 39.10%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0157 0.7459 0.2011 0.1093 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.5443 0.0576 0.2358 0.1893 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 236. (0.00047) RY*( 3) C 10 s( 36.53%)p 1.53( 55.96%)d 0.21( 7.50%) 0.0000 0.0121 0.6017 0.0536 -0.0169 -0.0000 -0.0000 -0.0000 -0.0000 -0.0191 -0.6264 0.1505 0.1081 0.0157 0.3403 -0.0681 -0.1089 -0.0000 0.0000 -0.0000 -0.0000 0.1631 -0.1324 -0.1058 0.0347 -0.0969 0.0953 237. (0.00031) RY*( 4) C 10 s( 10.44%)p 3.06( 31.89%)d 5.53( 57.67%) -0.0000 -0.0016 0.2870 -0.1324 0.0667 -0.0000 -0.0000 -0.0000 -0.0000 0.0220 0.3941 0.1630 0.2656 -0.0205 -0.1774 -0.1131 -0.1459 -0.0000 0.0000 -0.0000 -0.0000 0.4172 -0.2325 0.4549 -0.3181 -0.1224 0.1595 238. (0.00017) RY*( 5) C 10 s( 7.87%)p 3.47( 27.30%)d 8.23( 64.83%) -0.0000 0.0026 0.0070 0.2794 0.0248 0.0000 0.0000 0.0000 0.0000 0.0072 -0.0770 0.2069 0.4005 -0.0035 0.0329 -0.2498 -0.0172 0.0000 -0.0000 0.0000 0.0000 -0.0727 0.2829 0.2373 -0.0672 0.5897 -0.3929 239. (0.00015) RY*( 6) C 10 s( 0.00%)p 1.00( 47.52%)d 1.10( 52.48%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0187 -0.1249 -0.6281 0.2544 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.1517 -0.1260 0.6636 -0.2135 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 240. (0.00014) RY*( 7) C 10 s( 28.36%)p 1.91( 54.13%)d 0.62( 17.51%) 0.0000 -0.0064 0.4699 0.2484 -0.0322 0.0000 0.0000 0.0000 0.0000 0.0032 0.3303 0.2279 -0.2747 0.0109 -0.2099 0.4958 -0.1215 0.0000 -0.0000 0.0000 0.0000 0.0857 0.0932 -0.2549 0.1308 0.2516 -0.1168 241. (0.00004) RY*( 8) C 10 s( 24.58%)p 2.31( 56.80%)d 0.76( 18.61%) 242. (0.00002) RY*( 9) C 10 s( 67.05%)p 0.14( 9.47%)d 0.35( 23.48%) 243. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 41.18%)d 1.43( 58.82%) 244. (0.00002) RY*(11) C 10 s( 7.60%)p 3.34( 25.40%)d 8.82( 67.00%) 245. (0.00000) RY*(12) C 10 s( 9.30%)p 7.85( 73.05%)d 1.90( 17.65%) 246. (0.00001) RY*(13) C 10 s( 6.97%)p11.37( 79.23%)d 1.98( 13.80%) 247. (0.00000) RY*(14) C 10 s( 0.00%)p 1.00( 1.42%)d69.44( 98.58%) 248. (0.00001) RY*(15) C 10 s( 0.00%)p 1.00( 60.80%)d 0.64( 39.20%) 249. (0.00000) RY*(16) C 10 s( 0.00%)p 1.00( 6.66%)d14.02( 93.34%) 250. (0.00000) RY*(17) C 10 s( 0.00%)p 1.00( 81.66%)d 0.22( 18.34%) 251. (0.00000) RY*(18) C 10 s( 3.62%)p 2.87( 10.39%)d23.75( 85.99%) 252. (0.00001) RY*(19) C 10 s( 0.86%)p56.97( 48.83%)d58.69( 50.31%) 253. (0.00000) RY*(20) C 10 s( 0.45%)p46.99( 21.01%)d99.99( 78.55%) 254. (0.00000) RY*(21) C 10 s( 93.65%)p 0.04( 3.49%)d 0.03( 2.86%) 255. (0.00000) RY*(22) C 10 s( 2.18%)p 3.07( 6.69%)d41.75( 91.12%) 256. (0.00079) RY*( 1) H 11 s( 98.56%)p 0.01( 1.44%) -0.0028 0.9928 0.0018 -0.0889 0.0783 -0.0194 257. (0.00018) RY*( 2) H 11 s( 66.23%)p 0.51( 33.77%) -0.0014 -0.0131 0.8137 0.2495 0.3296 -0.4085 258. (0.00011) RY*( 3) H 11 s( 0.74%)p99.99( 99.26%) 0.0006 0.0824 0.0240 0.2818 -0.8382 -0.4589 259. (0.00006) RY*( 4) H 11 s( 33.18%)p 2.01( 66.82%) 260. (0.00004) RY*( 5) H 11 s( 1.32%)p74.56( 98.68%) 261. (0.00079) RY*( 1) H 12 s( 98.56%)p 0.01( 1.44%) -0.0028 0.9928 0.0018 0.0889 0.0783 -0.0194 262. (0.00018) RY*( 2) H 12 s( 66.23%)p 0.51( 33.77%) -0.0014 -0.0131 0.8137 -0.2495 0.3296 -0.4085 263. (0.00011) RY*( 3) H 12 s( 0.74%)p99.99( 99.26%) 0.0006 0.0824 0.0240 -0.2818 -0.8382 -0.4589 264. (0.00006) RY*( 4) H 12 s( 33.18%)p 2.01( 66.82%) 265. (0.00004) RY*( 5) H 12 s( 1.32%)p74.56( 98.68%) 266. (0.00067) RY*( 1) H 13 s( 95.65%)p 0.05( 4.35%) -0.0032 0.9780 -0.0047 0.0000 0.2073 0.0220 267. (0.00011) RY*( 2) H 13 s( 82.72%)p 0.21( 17.28%) 0.0034 0.0093 0.9094 0.0000 0.0208 -0.4152 268. (0.00009) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 269. (0.00008) RY*( 4) H 13 s( 10.40%)p 8.62( 89.60%) 270. (0.00002) RY*( 5) H 13 s( 11.26%)p 7.88( 88.74%) 271. (0.00060) RY*( 1) H 14 s( 99.90%)p 0.00( 0.10%) -0.0017 0.9995 0.0006 0.0000 0.0022 0.0314 272. (0.00020) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 273. (0.00017) RY*( 3) H 14 s( 89.10%)p 0.12( 10.90%) 0.0058 0.0061 0.9439 0.0000 -0.2698 -0.1902 274. (0.00004) RY*( 4) H 14 s( 7.58%)p12.18( 92.42%) 275. (0.00004) RY*( 5) H 14 s( 3.46%)p27.93( 96.54%) 276. (0.00067) RY*( 1) H 15 s( 99.26%)p 0.01( 0.74%) 0.0025 0.9963 0.0046 0.0000 -0.0000 -0.0860 277. (0.00020) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 278. (0.00017) RY*( 3) H 15 s( 92.98%)p 0.08( 7.02%) 0.0043 -0.0274 0.9638 0.0000 0.0000 -0.2650 279. (0.00005) RY*( 4) H 15 s( 0.00%)p 1.00(100.00%) 280. (0.00004) RY*( 5) H 15 s( 7.80%)p11.81( 92.20%) 281. (0.00060) RY*( 1) H 16 s( 99.90%)p 0.00( 0.10%) -0.0017 0.9995 0.0006 0.0000 -0.0022 0.0314 282. (0.00020) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 283. (0.00017) RY*( 3) H 16 s( 89.10%)p 0.12( 10.90%) 0.0058 0.0061 0.9439 0.0000 0.2698 -0.1902 284. (0.00004) RY*( 4) H 16 s( 7.58%)p12.18( 92.42%) 285. (0.00004) RY*( 5) H 16 s( 3.46%)p27.93( 96.54%) 286. (0.00079) RY*( 1) H 17 s( 98.56%)p 0.01( 1.44%) -0.0028 0.9928 0.0018 0.0889 -0.0783 -0.0194 287. (0.00018) RY*( 2) H 17 s( 66.23%)p 0.51( 33.77%) -0.0014 -0.0131 0.8137 -0.2495 -0.3296 -0.4085 288. (0.00011) RY*( 3) H 17 s( 0.74%)p99.99( 99.26%) 0.0006 0.0824 0.0240 -0.2818 0.8382 -0.4589 289. (0.00006) RY*( 4) H 17 s( 33.18%)p 2.01( 66.82%) 290. (0.00004) RY*( 5) H 17 s( 1.32%)p74.56( 98.68%) 291. (0.00079) RY*( 1) H 18 s( 98.56%)p 0.01( 1.44%) -0.0028 0.9928 0.0018 -0.0889 -0.0783 -0.0194 292. (0.00018) RY*( 2) H 18 s( 66.23%)p 0.51( 33.77%) -0.0014 -0.0131 0.8137 0.2495 -0.3296 -0.4085 293. (0.00011) RY*( 3) H 18 s( 0.74%)p99.99( 99.26%) 0.0006 0.0824 0.0240 0.2818 0.8382 -0.4589 294. (0.00006) RY*( 4) H 18 s( 33.18%)p 2.01( 66.82%) 295. (0.00004) RY*( 5) H 18 s( 1.32%)p74.56( 98.68%) 296. (0.00067) RY*( 1) H 19 s( 95.65%)p 0.05( 4.35%) -0.0032 0.9780 -0.0047 0.0000 -0.2073 0.0220 297. (0.00011) RY*( 2) H 19 s( 82.72%)p 0.21( 17.28%) 0.0034 0.0093 0.9094 0.0000 -0.0208 -0.4152 298. (0.00009) RY*( 3) H 19 s( 0.00%)p 1.00(100.00%) 299. (0.00008) RY*( 4) H 19 s( 10.40%)p 8.62( 89.60%) 300. (0.00002) RY*( 5) H 19 s( 11.26%)p 7.88( 88.74%) 301. (0.01451) BD*( 1) C 1 - C 2 ( 51.61%) 0.7184* C 1 s( 29.91%)p 2.34( 69.97%)d 0.00( 0.11%) 0.0003 0.5467 0.0158 -0.0009 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7231 0.0069 0.0133 -0.0010 -0.4200 0.0112 0.0066 -0.0009 0.0000 -0.0000 0.0000 -0.0000 0.0252 -0.0010 -0.0224 0.0013 -0.0029 -0.0002 ( 48.39%) -0.6957* C 2 s( 31.92%)p 2.13( 68.03%)d 0.00( 0.04%) -0.0001 0.5650 0.0011 -0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.7100 -0.0009 -0.0035 -0.0017 0.4196 0.0107 -0.0028 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0063 0.0108 -0.0140 -0.0006 0.0056 -0.0061 302. (0.00897) BD*( 1) C 1 - H 17 ( 39.04%) 0.6248* C 1 s( 23.21%)p 3.30( 76.69%)d 0.00( 0.09%) -0.0001 0.4818 -0.0046 -0.0004 -0.0002 -0.7066 -0.0065 -0.0045 -0.0015 0.0656 -0.0153 0.0041 -0.0005 0.5128 -0.0023 -0.0001 -0.0009 0.0014 -0.0021 -0.0250 -0.0010 -0.0005 -0.0001 0.0174 0.0014 -0.0013 0.0006 ( 60.96%) -0.7808* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0001 0.0120 -0.0019 -0.0092 303. (0.00897) BD*( 1) C 1 - H 18 ( 39.04%) 0.6248* C 1 s( 23.21%)p 3.30( 76.69%)d 0.00( 0.09%) 0.0001 -0.4818 0.0046 0.0004 0.0002 -0.7066 -0.0065 -0.0045 -0.0015 -0.0656 0.0153 -0.0041 0.0005 -0.5128 0.0023 0.0001 0.0009 0.0014 -0.0021 -0.0250 -0.0010 0.0005 0.0001 -0.0174 -0.0014 0.0013 -0.0006 ( 60.96%) -0.7808* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0001 0.0120 0.0019 0.0092 304. (0.00409) BD*( 1) C 1 - H 19 ( 39.64%) 0.6296* C 1 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.08%) 0.0001 -0.4862 0.0044 -0.0016 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.6829 0.0062 -0.0066 0.0018 0.5441 0.0183 -0.0014 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0227 0.0050 0.0131 0.0011 -0.0096 0.0025 ( 60.36%) -0.7769* H 19 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0004 -0.0004 -0.0000 0.0126 -0.0097 305. (0.02072) BD*( 1) C 2 - C 3 ( 48.91%) 0.6994* C 2 s( 35.03%)p 1.85( 64.91%)d 0.00( 0.07%) 0.0001 -0.5918 0.0055 -0.0020 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0046 0.0246 -0.0008 -0.0005 0.8052 -0.0062 -0.0037 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0055 0.0016 0.0078 -0.0072 -0.0211 -0.0100 ( 51.09%) -0.7148* C 3 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.12%) -0.0001 -0.5972 0.0049 -0.0028 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0316 0.0320 -0.0028 0.0030 -0.7999 0.0131 0.0139 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0062 -0.0037 0.0135 -0.0080 -0.0284 -0.0075 306. (0.03333) BD*( 1) C 2 - C 7 ( 51.25%) 0.7159* C 2 s( 32.91%)p 2.04( 66.99%)d 0.00( 0.11%) 0.0001 0.5736 0.0027 -0.0029 0.0007 0.0000 0.0000 0.0000 0.0000 -0.7036 -0.0108 0.0040 0.0006 0.4179 -0.0118 -0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0104 -0.0264 0.0005 0.0000 -0.0063 ( 48.75%) -0.6982* C 7 s( 37.34%)p 1.68( 62.60%)d 0.00( 0.05%) -0.0002 0.6111 -0.0055 -0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.7070 0.0009 -0.0050 0.0029 -0.3546 -0.0203 0.0030 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0059 -0.0176 -0.0046 -0.0028 0.0064 307. (0.40248) BD*( 2) C 2 - C 7 ( 54.06%) 0.7353* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9997 0.0005 0.0002 0.0019 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0222 -0.0032 0.0001 0.0015 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 ( 45.94%) -0.6778* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9999 0.0024 0.0004 -0.0030 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0082 -0.0012 -0.0074 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 308. (0.01548) BD*( 1) C 3 - C 4 ( 49.77%) 0.7055* C 3 s( 35.82%)p 1.79( 64.07%)d 0.00( 0.11%) 0.0000 -0.5982 0.0165 0.0023 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.6799 0.0055 -0.0117 0.0012 0.4199 -0.0441 -0.0011 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0114 -0.0094 0.0293 -0.0021 -0.0004 0.0051 ( 50.23%) -0.7087* C 4 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) -0.0001 -0.5980 0.0127 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7058 0.0373 -0.0085 0.0001 -0.3749 -0.0275 -0.0100 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0179 -0.0077 0.0240 -0.0011 -0.0100 0.0086 309. (0.33684) BD*( 2) C 3 - C 4 ( 48.65%) 0.6975* 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 -0.9996 -0.0149 -0.0191 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0143 0.0064 -0.0056 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 51.35%) -0.7166* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0157 0.0162 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0064 -0.0054 -0.0149 -0.0036 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 310. (0.01443) BD*( 1) C 3 - H 16 ( 39.55%) 0.6289* C 3 s( 28.37%)p 2.52( 71.59%)d 0.00( 0.04%) 0.0004 -0.5323 -0.0178 0.0004 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.7310 -0.0146 0.0007 0.0025 0.4258 -0.0003 0.0019 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0112 0.0103 0.0123 0.0048 0.0009 0.0039 ( 60.45%) -0.7775* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0010 -0.0000 0.0180 -0.0099 311. (0.01548) BD*( 1) C 4 - C 5 ( 50.23%) 0.7087* C 4 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0001 0.5980 -0.0127 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0373 -0.0085 0.0001 0.3749 0.0275 0.0100 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0077 -0.0240 0.0011 0.0100 -0.0086 ( 49.77%) -0.7055* C 5 s( 35.82%)p 1.79( 64.07%)d 0.00( 0.11%) -0.0000 0.5982 -0.0165 -0.0023 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6799 0.0055 -0.0117 0.0012 -0.4199 0.0441 0.0011 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.0094 -0.0293 0.0021 0.0004 -0.0051 312. (0.01343) BD*( 1) C 4 - H 15 ( 39.53%) 0.6288* C 4 s( 28.31%)p 2.53( 71.64%)d 0.00( 0.04%) -0.0004 0.5317 0.0212 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.8462 -0.0177 0.0027 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0019 0.0016 0.0179 0.0104 ( 60.47%) -0.7776* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0008 0.0011 -0.0000 -0.0000 0.0200 313. (0.02072) BD*( 1) C 5 - C 6 ( 51.09%) 0.7148* C 5 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.12%) 0.0001 0.5972 -0.0049 0.0028 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0316 0.0320 -0.0028 0.0030 0.7999 -0.0131 -0.0139 0.0020 0.0000 0.0000 0.0000 0.0000 0.0062 -0.0037 -0.0135 0.0080 0.0284 0.0075 ( 48.91%) -0.6994* C 6 s( 35.03%)p 1.85( 64.91%)d 0.00( 0.07%) -0.0001 0.5918 -0.0055 0.0020 0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0046 0.0246 -0.0008 -0.0005 -0.8052 0.0062 0.0037 -0.0004 0.0000 -0.0000 -0.0000 0.0000 -0.0055 0.0016 -0.0078 0.0072 0.0211 0.0100 314. (0.33735) BD*( 2) C 5 - C 6 ( 48.24%) 0.6945* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.9996 -0.0154 -0.0163 -0.0032 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0093 -0.0016 -0.0167 -0.0025 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 ( 51.76%) -0.7194* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.9997 -0.0015 -0.0132 -0.0051 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0148 0.0027 0.0136 0.0073 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 315. (0.01443) BD*( 1) C 5 - H 14 ( 39.55%) 0.6289* C 5 s( 28.37%)p 2.52( 71.59%)d 0.00( 0.04%) -0.0004 0.5323 0.0178 -0.0004 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.7310 -0.0146 0.0007 0.0025 -0.4258 0.0003 -0.0019 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0112 0.0103 -0.0123 -0.0048 -0.0009 -0.0039 ( 60.45%) -0.7775* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0010 -0.0000 0.0180 0.0099 316. (0.03333) BD*( 1) C 6 - C 7 ( 51.25%) 0.7159* C 6 s( 32.91%)p 2.04( 66.99%)d 0.00( 0.11%) 0.0001 0.5736 0.0027 -0.0029 0.0007 -0.0000 0.0000 -0.0000 0.0000 0.7036 0.0108 -0.0040 -0.0006 0.4179 -0.0118 -0.0012 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0153 0.0104 -0.0264 0.0005 0.0000 -0.0063 ( 48.75%) -0.6982* C 7 s( 37.34%)p 1.68( 62.60%)d 0.00( 0.05%) -0.0002 0.6111 -0.0055 -0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 -0.7070 -0.0009 0.0050 -0.0029 -0.3546 -0.0203 0.0030 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0059 -0.0176 -0.0046 -0.0028 0.0064 317. (0.01451) BD*( 1) C 6 - C 10 ( 48.39%) 0.6957* C 6 s( 31.92%)p 2.13( 68.03%)d 0.00( 0.04%) 0.0001 -0.5650 -0.0011 0.0000 0.0009 0.0000 -0.0000 0.0000 -0.0000 0.7100 -0.0009 -0.0035 -0.0017 -0.4196 -0.0107 0.0028 0.0012 -0.0000 0.0000 0.0000 -0.0000 0.0063 0.0108 0.0140 0.0006 -0.0056 0.0061 ( 51.61%) -0.7184* C 10 s( 29.91%)p 2.34( 69.97%)d 0.00( 0.11%) -0.0003 -0.5467 -0.0158 0.0009 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7231 0.0069 0.0133 -0.0010 0.4200 -0.0112 -0.0066 0.0009 -0.0000 0.0000 -0.0000 -0.0000 0.0252 -0.0010 0.0224 -0.0013 0.0029 0.0002 318. (0.04516) BD*( 1) C 7 - N 8 ( 62.36%) 0.7897* C 7 s( 25.20%)p 2.97( 74.75%)d 0.00( 0.06%) -0.0002 0.5014 0.0237 0.0008 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8643 -0.0115 0.0191 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0035 -0.0031 0.0196 -0.0125 ( 37.64%) -0.6135* N 8 s( 46.73%)p 1.14( 53.20%)d 0.00( 0.06%) -0.0001 0.6826 0.0372 -0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.7289 -0.0250 -0.0088 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0006 -0.0008 0.0250 0.0001 319. (0.00888) BD*( 1) N 8 - C 9 ( 32.79%) 0.5726* N 8 s( 53.12%)p 0.88( 46.73%)d 0.00( 0.16%) 0.0001 -0.7281 0.0313 -0.0000 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.6827 0.0334 -0.0011 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0011 -0.0004 -0.0395 -0.0029 ( 67.21%) -0.8198* C 9 s( 31.57%)p 2.16( 68.27%)d 0.01( 0.16%) -0.0000 -0.5503 0.1135 0.0009 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8249 -0.0477 -0.0011 -0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0004 0.0011 -0.0390 -0.0087 320. (0.01339) BD*( 2) N 8 - C 9 ( 26.23%) 0.5122* N 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0119 0.0021 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0274 0.0011 0.0000 0.0000 0.0000 -0.0000 ( 73.77%) -0.8589* C 9 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9983 0.0267 0.0029 -0.0011 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0520 -0.0013 0.0000 -0.0000 0.0000 0.0000 321. (0.05694) BD*( 3) N 8 - C 9 ( 26.71%) 0.5169* N 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0047 0.0063 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0276 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 73.29%) -0.8561* C 9 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9983 0.0210 -0.0061 -0.0034 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0536 -0.0044 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 322. (0.00897) BD*( 1) C 10 - H 11 ( 39.04%) 0.6248* C 10 s( 23.21%)p 3.30( 76.69%)d 0.00( 0.09%) 0.0001 -0.4818 0.0046 0.0004 0.0002 -0.7066 -0.0065 -0.0045 -0.0015 0.0656 -0.0153 0.0041 -0.0005 -0.5128 0.0023 0.0001 0.0009 -0.0014 0.0021 -0.0250 -0.0010 -0.0005 -0.0001 -0.0174 -0.0014 0.0013 -0.0006 ( 60.96%) -0.7808* H 11 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0001 0.0120 -0.0019 0.0092 323. (0.00897) BD*( 1) C 10 - H 12 ( 39.04%) 0.6248* C 10 s( 23.21%)p 3.30( 76.69%)d 0.00( 0.09%) -0.0001 0.4818 -0.0046 -0.0004 -0.0002 -0.7066 -0.0065 -0.0045 -0.0015 -0.0656 0.0153 -0.0041 0.0005 0.5128 -0.0023 -0.0001 -0.0009 -0.0014 0.0021 -0.0250 -0.0010 0.0005 0.0001 0.0174 0.0014 -0.0013 0.0006 ( 60.96%) -0.7808* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0001 0.0120 0.0019 -0.0092 324. (0.00409) BD*( 1) C 10 - H 13 ( 39.64%) 0.6296* C 10 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.08%) -0.0001 0.4862 -0.0044 0.0016 0.0002 0.0000 0.0000 0.0000 0.0000 -0.6829 0.0062 -0.0066 0.0018 -0.5441 -0.0183 0.0014 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0227 0.0050 -0.0131 -0.0011 0.0096 -0.0025 ( 60.36%) -0.7769* H 13 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0004 0.0004 -0.0000 0.0126 0.0097 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 ======================================================================================== 2. BD ( 1) C 1 - H 17 53.7 174.8 54.8 175.7 1.3 -- -- -- 3. BD ( 1) C 1 - H 18 53.7 5.2 54.8 4.3 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 178.9 270.0 -- -- -- 0.0 0.0 1.2 6. BD ( 1) C 2 - C 7 61.4 270.0 60.3 270.0 1.1 -- -- -- 7. BD ( 2) C 2 - C 7 61.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 119.9 270.0 -- -- -- 58.5 90.0 1.7 9. BD ( 2) C 3 - C 4 119.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 11. BD ( 1) C 4 - C 5 60.1 270.0 58.5 270.0 1.7 -- -- -- 13. BD ( 1) C 5 - C 6 1.1 270.0 0.0 0.0 1.2 -- -- -- 14. BD ( 2) C 5 - C 6 1.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 16. BD ( 1) C 6 - C 7 61.4 90.0 60.3 90.0 1.1 -- -- -- 20. BD ( 2) N 8 - C 9 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 21. BD ( 3) N 8 - C 9 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 22. BD ( 1) C 10 - H 11 53.7 354.8 54.8 355.7 1.3 -- -- -- 23. BD ( 1) C 10 - H 12 53.7 185.2 54.8 184.3 1.3 -- -- -- 35. LP ( 1) C 9 -- -- 0.0 0.0 -- -- -- -- 307. BD*( 2) C 2 - C 7 61.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 309. BD*( 2) C 3 - C 4 119.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 314. BD*( 2) C 5 - C 6 1.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 80. RY*( 1) C 3 1.37 2.00 0.047 1. BD ( 1) C 1 - C 2 /168. RY*( 1) C 7 1.84 1.97 0.054 1. BD ( 1) C 1 - C 2 /178. RY*( 11) C 7 0.53 3.83 0.040 1. BD ( 1) C 1 - C 2 /305. BD*( 1) C 2 - C 3 2.23 1.21 0.046 1. BD ( 1) C 1 - C 2 /306. BD*( 1) C 2 - C 7 1.88 1.19 0.042 1. BD ( 1) C 1 - C 2 /308. BD*( 1) C 3 - C 4 2.53 1.21 0.049 1. BD ( 1) C 1 - C 2 /316. BD*( 1) C 6 - C 7 3.07 1.19 0.054 2. BD ( 1) C 1 - H 17 / 60. RY*( 3) C 2 0.67 1.42 0.028 2. BD ( 1) C 1 - H 17 /305. BD*( 1) C 2 - C 3 2.01 1.08 0.042 2. BD ( 1) C 1 - H 17 /307. BD*( 2) C 2 - C 7 3.42 0.52 0.042 3. BD ( 1) C 1 - H 18 / 60. RY*( 3) C 2 0.67 1.42 0.028 3. BD ( 1) C 1 - H 18 /305. BD*( 1) C 2 - C 3 2.01 1.08 0.042 3. BD ( 1) C 1 - H 18 /307. BD*( 2) C 2 - C 7 3.42 0.52 0.042 4. BD ( 1) C 1 - H 19 / 59. RY*( 2) C 2 0.66 1.77 0.030 4. BD ( 1) C 1 - H 19 /306. BD*( 1) C 2 - C 7 4.60 1.06 0.063 5. BD ( 1) C 2 - C 3 / 36. RY*( 1) C 1 0.84 1.50 0.032 5. BD ( 1) C 2 - C 3 /102. RY*( 1) C 4 1.43 1.91 0.047 5. BD ( 1) C 2 - C 3 /103. RY*( 2) C 4 1.42 1.97 0.047 5. BD ( 1) C 2 - C 3 /168. RY*( 1) C 7 1.04 2.04 0.041 5. BD ( 1) C 2 - C 3 /169. RY*( 2) C 7 0.83 2.23 0.039 5. BD ( 1) C 2 - C 3 /301. BD*( 1) C 1 - C 2 1.89 1.11 0.041 5. BD ( 1) C 2 - C 3 /306. BD*( 1) C 2 - C 7 3.25 1.26 0.057 5. BD ( 1) C 2 - C 3 /308. BD*( 1) C 3 - C 4 3.18 1.27 0.057 5. BD ( 1) C 2 - C 3 /310. BD*( 1) C 3 - H 16 1.00 1.13 0.030 5. BD ( 1) C 2 - C 3 /312. BD*( 1) C 4 - H 15 2.16 1.13 0.044 5. BD ( 1) C 2 - C 3 /318. BD*( 1) C 7 - N 8 4.54 1.13 0.064 6. BD ( 1) C 2 - C 7 / 36. RY*( 1) C 1 0.86 1.50 0.032 6. BD ( 1) C 2 - C 7 / 80. RY*( 1) C 3 1.41 2.06 0.048 6. BD ( 1) C 2 - C 7 / 81. RY*( 2) C 3 0.72 1.78 0.032 6. BD ( 1) C 2 - C 7 /146. RY*( 1) C 6 0.94 2.15 0.040 6. BD ( 1) C 2 - C 7 /147. RY*( 2) C 6 0.94 1.96 0.039 6. BD ( 1) C 2 - C 7 /191. RY*( 2) N 8 1.08 1.54 0.037 6. BD ( 1) C 2 - C 7 /301. BD*( 1) C 1 - C 2 1.59 1.11 0.038 6. BD ( 1) C 2 - C 7 /304. BD*( 1) C 1 - H 19 0.62 1.10 0.023 6. BD ( 1) C 2 - C 7 /305. BD*( 1) C 2 - C 3 2.84 1.28 0.054 6. BD ( 1) C 2 - C 7 /310. BD*( 1) C 3 - H 16 2.37 1.13 0.046 6. BD ( 1) C 2 - C 7 /316. BD*( 1) C 6 - C 7 5.61 1.26 0.075 6. BD ( 1) C 2 - C 7 /317. BD*( 1) C 6 - C 10 2.76 1.11 0.050 6. BD ( 1) C 2 - C 7 /318. BD*( 1) C 7 - N 8 2.20 1.13 0.045 6. BD ( 1) C 2 - C 7 /319. BD*( 1) N 8 - C 9 4.30 1.57 0.074 6. BD ( 1) C 2 - C 7 /320. BD*( 2) N 8 - C 9 1.30 0.80 0.029 7. BD ( 2) C 2 - C 7 / 37. RY*( 2) C 1 0.77 1.16 0.030 7. BD ( 2) C 2 - C 7 / 82. RY*( 3) C 3 1.36 0.69 0.030 7. BD ( 2) C 2 - C 7 /192. RY*( 3) N 8 1.40 1.20 0.040 7. BD ( 2) C 2 - C 7 /302. BD*( 1) C 1 - H 17 1.84 0.66 0.034 7. BD ( 2) C 2 - C 7 /303. BD*( 1) C 1 - H 18 1.84 0.66 0.034 7. BD ( 2) C 2 - C 7 /309. BD*( 2) C 3 - C 4 17.74 0.29 0.064 7. BD ( 2) C 2 - C 7 /314. BD*( 2) C 5 - C 6 21.62 0.29 0.071 7. BD ( 2) C 2 - C 7 /321. BD*( 3) N 8 - C 9 11.66 0.36 0.063 8. BD ( 1) C 3 - C 4 / 58. RY*( 1) C 2 1.18 2.15 0.045 8. BD ( 1) C 3 - C 4 / 59. RY*( 2) C 2 1.60 1.96 0.050 8. BD ( 1) C 3 - C 4 /124. RY*( 1) C 5 0.85 2.06 0.038 8. BD ( 1) C 3 - C 4 /125. RY*( 2) C 5 1.91 1.79 0.052 8. BD ( 1) C 3 - C 4 /301. BD*( 1) C 1 - C 2 3.76 1.12 0.058 8. BD ( 1) C 3 - C 4 /305. BD*( 1) C 2 - C 3 3.38 1.28 0.059 8. BD ( 1) C 3 - C 4 /310. BD*( 1) C 3 - H 16 1.09 1.13 0.031 8. BD ( 1) C 3 - C 4 /311. BD*( 1) C 4 - C 5 2.77 1.28 0.053 8. BD ( 1) C 3 - C 4 /312. BD*( 1) C 4 - H 15 1.00 1.13 0.030 8. BD ( 1) C 3 - C 4 /315. BD*( 1) C 5 - H 14 2.57 1.13 0.048 9. BD ( 2) C 3 - C 4 /126. RY*( 3) C 5 1.04 0.69 0.026 9. BD ( 2) C 3 - C 4 /307. BD*( 2) C 2 - C 7 22.92 0.28 0.073 9. BD ( 2) C 3 - C 4 /314. BD*( 2) C 5 - C 6 18.58 0.29 0.065 10. BD ( 1) C 3 - H 16 / 58. RY*( 1) C 2 1.78 1.97 0.053 10. BD ( 1) C 3 - H 16 / 64. RY*( 7) C 2 0.52 2.35 0.031 10. BD ( 1) C 3 - H 16 /102. RY*( 1) C 4 1.34 1.73 0.043 10. BD ( 1) C 3 - H 16 /305. BD*( 1) C 2 - C 3 0.89 1.09 0.028 10. BD ( 1) C 3 - H 16 /306. BD*( 1) C 2 - C 7 4.35 1.08 0.061 10. BD ( 1) C 3 - H 16 /308. BD*( 1) C 3 - C 4 0.69 1.09 0.024 10. BD ( 1) C 3 - H 16 /311. BD*( 1) C 4 - C 5 3.74 1.09 0.057 11. BD ( 1) C 4 - C 5 / 80. RY*( 1) C 3 0.85 2.06 0.038 11. BD ( 1) C 4 - C 5 / 81. RY*( 2) C 3 1.91 1.79 0.052 11. BD ( 1) C 4 - C 5 /146. RY*( 1) C 6 1.18 2.15 0.045 11. BD ( 1) C 4 - C 5 /147. RY*( 2) C 6 1.60 1.96 0.050 11. BD ( 1) C 4 - C 5 /308. BD*( 1) C 3 - C 4 2.77 1.28 0.053 11. BD ( 1) C 4 - C 5 /310. BD*( 1) C 3 - H 16 2.57 1.13 0.048 11. BD ( 1) C 4 - C 5 /312. BD*( 1) C 4 - H 15 1.00 1.13 0.030 11. BD ( 1) C 4 - C 5 /313. BD*( 1) C 5 - C 6 3.38 1.28 0.059 11. BD ( 1) C 4 - C 5 /315. BD*( 1) C 5 - H 14 1.09 1.13 0.031 11. BD ( 1) C 4 - C 5 /317. BD*( 1) C 6 - C 10 3.76 1.12 0.058 12. BD ( 1) C 4 - H 15 / 80. RY*( 1) C 3 1.57 1.88 0.049 12. BD ( 1) C 4 - H 15 / 84. RY*( 5) C 3 0.65 1.93 0.032 12. BD ( 1) C 4 - H 15 /124. RY*( 1) C 5 1.57 1.88 0.049 12. BD ( 1) C 4 - H 15 /128. RY*( 5) C 5 0.65 1.93 0.032 12. BD ( 1) C 4 - H 15 /271. RY*( 1) H 14 0.51 1.90 0.028 12. BD ( 1) C 4 - H 15 /281. RY*( 1) H 16 0.51 1.90 0.028 12. BD ( 1) C 4 - H 15 /305. BD*( 1) C 2 - C 3 3.83 1.09 0.058 12. BD ( 1) C 4 - H 15 /308. BD*( 1) C 3 - C 4 0.59 1.09 0.023 12. BD ( 1) C 4 - H 15 /311. BD*( 1) C 4 - C 5 0.59 1.09 0.023 12. BD ( 1) C 4 - H 15 /313. BD*( 1) C 5 - C 6 3.83 1.09 0.058 13. BD ( 1) C 5 - C 6 /102. RY*( 1) C 4 1.43 1.91 0.047 13. BD ( 1) C 5 - C 6 /103. RY*( 2) C 4 1.42 1.97 0.047 13. BD ( 1) C 5 - C 6 /168. RY*( 1) C 7 1.04 2.04 0.041 13. BD ( 1) C 5 - C 6 /169. RY*( 2) C 7 0.83 2.23 0.039 13. BD ( 1) C 5 - C 6 /234. RY*( 1) C 10 0.84 1.50 0.032 13. BD ( 1) C 5 - C 6 /311. BD*( 1) C 4 - C 5 3.18 1.27 0.057 13. BD ( 1) C 5 - C 6 /312. BD*( 1) C 4 - H 15 2.16 1.13 0.044 13. BD ( 1) C 5 - C 6 /315. BD*( 1) C 5 - H 14 1.00 1.13 0.030 13. BD ( 1) C 5 - C 6 /316. BD*( 1) C 6 - C 7 3.25 1.26 0.057 13. BD ( 1) C 5 - C 6 /317. BD*( 1) C 6 - C 10 1.89 1.11 0.041 13. BD ( 1) C 5 - C 6 /318. BD*( 1) C 7 - N 8 4.54 1.13 0.064 14. BD ( 2) C 5 - C 6 /104. RY*( 3) C 4 0.98 0.72 0.026 14. BD ( 2) C 5 - C 6 /176. RY*( 9) C 7 0.58 1.62 0.030 14. BD ( 2) C 5 - C 6 /235. RY*( 2) C 10 0.58 1.16 0.026 14. BD ( 2) C 5 - C 6 /307. BD*( 2) C 2 - C 7 18.89 0.28 0.066 14. BD ( 2) C 5 - C 6 /309. BD*( 2) C 3 - C 4 22.10 0.28 0.071 14. BD ( 2) C 5 - C 6 /322. BD*( 1) C 10 - H 11 2.59 0.65 0.040 14. BD ( 2) C 5 - C 6 /323. BD*( 1) C 10 - H 12 2.59 0.65 0.040 15. BD ( 1) C 5 - H 14 /102. RY*( 1) C 4 1.34 1.73 0.043 15. BD ( 1) C 5 - H 14 /146. RY*( 1) C 6 1.78 1.97 0.053 15. BD ( 1) C 5 - H 14 /152. RY*( 7) C 6 0.52 2.35 0.031 15. BD ( 1) C 5 - H 14 /308. BD*( 1) C 3 - C 4 3.74 1.09 0.057 15. BD ( 1) C 5 - H 14 /311. BD*( 1) C 4 - C 5 0.69 1.09 0.024 15. BD ( 1) C 5 - H 14 /313. BD*( 1) C 5 - C 6 0.89 1.09 0.028 15. BD ( 1) C 5 - H 14 /316. BD*( 1) C 6 - C 7 4.35 1.08 0.061 16. BD ( 1) C 6 - C 7 / 58. RY*( 1) C 2 0.94 2.15 0.040 16. BD ( 1) C 6 - C 7 / 59. RY*( 2) C 2 0.94 1.96 0.039 16. BD ( 1) C 6 - C 7 /124. RY*( 1) C 5 1.41 2.06 0.048 16. BD ( 1) C 6 - C 7 /125. RY*( 2) C 5 0.72 1.78 0.032 16. BD ( 1) C 6 - C 7 /191. RY*( 2) N 8 1.08 1.54 0.037 16. BD ( 1) C 6 - C 7 /234. RY*( 1) C 10 0.86 1.50 0.032 16. BD ( 1) C 6 - C 7 /301. BD*( 1) C 1 - C 2 2.76 1.11 0.050 16. BD ( 1) C 6 - C 7 /306. BD*( 1) C 2 - C 7 5.61 1.26 0.075 16. BD ( 1) C 6 - C 7 /313. BD*( 1) C 5 - C 6 2.84 1.28 0.054 16. BD ( 1) C 6 - C 7 /315. BD*( 1) C 5 - H 14 2.37 1.13 0.046 16. BD ( 1) C 6 - C 7 /317. BD*( 1) C 6 - C 10 1.59 1.11 0.038 16. BD ( 1) C 6 - C 7 /318. BD*( 1) C 7 - N 8 2.20 1.13 0.045 16. BD ( 1) C 6 - C 7 /319. BD*( 1) N 8 - C 9 4.30 1.57 0.074 16. BD ( 1) C 6 - C 7 /320. BD*( 2) N 8 - C 9 1.30 0.80 0.029 16. BD ( 1) C 6 - C 7 /324. BD*( 1) C 10 - H 13 0.62 1.10 0.023 17. BD ( 1) C 6 - C 10 /124. RY*( 1) C 5 1.37 2.00 0.047 17. BD ( 1) C 6 - C 10 /168. RY*( 1) C 7 1.84 1.97 0.054 17. BD ( 1) C 6 - C 10 /178. RY*( 11) C 7 0.53 3.83 0.040 17. BD ( 1) C 6 - C 10 /306. BD*( 1) C 2 - C 7 3.07 1.19 0.054 17. BD ( 1) C 6 - C 10 /311. BD*( 1) C 4 - C 5 2.53 1.21 0.049 17. BD ( 1) C 6 - C 10 /313. BD*( 1) C 5 - C 6 2.23 1.21 0.046 17. BD ( 1) C 6 - C 10 /316. BD*( 1) C 6 - C 7 1.88 1.19 0.042 18. BD ( 1) C 7 - N 8 / 58. RY*( 1) C 2 0.97 2.30 0.042 18. BD ( 1) C 7 - N 8 /146. RY*( 1) C 6 0.97 2.30 0.042 18. BD ( 1) C 7 - N 8 /212. RY*( 1) C 9 2.21 2.08 0.061 18. BD ( 1) C 7 - N 8 /305. BD*( 1) C 2 - C 3 1.76 1.43 0.045 18. BD ( 1) C 7 - N 8 /306. BD*( 1) C 2 - C 7 1.73 1.41 0.044 18. BD ( 1) C 7 - N 8 /313. BD*( 1) C 5 - C 6 1.76 1.43 0.045 18. BD ( 1) C 7 - N 8 /316. BD*( 1) C 6 - C 7 1.73 1.41 0.044 18. BD ( 1) C 7 - N 8 /319. BD*( 1) N 8 - C 9 4.63 1.72 0.080 19. BD ( 1) N 8 - C 9 /171. RY*( 4) C 7 2.16 2.35 0.064 19. BD ( 1) N 8 - C 9 /190. RY*( 1) N 8 0.63 2.14 0.033 19. BD ( 1) N 8 - C 9 /318. BD*( 1) C 7 - N 8 6.56 1.45 0.088 20. BD ( 2) N 8 - C 9 /169. RY*( 2) C 7 1.82 1.90 0.053 20. BD ( 2) N 8 - C 9 /306. BD*( 1) C 2 - C 7 3.95 0.92 0.054 20. BD ( 2) N 8 - C 9 /316. BD*( 1) C 6 - C 7 3.95 0.92 0.054 21. BD ( 3) N 8 - C 9 /170. RY*( 3) C 7 3.00 1.45 0.060 21. BD ( 3) N 8 - C 9 /307. BD*( 2) C 2 - C 7 12.05 0.39 0.067 22. BD ( 1) C 10 - H 11 /148. RY*( 3) C 6 0.69 1.44 0.028 22. BD ( 1) C 10 - H 11 /313. BD*( 1) C 5 - C 6 2.01 1.08 0.042 22. BD ( 1) C 10 - H 11 /314. BD*( 2) C 5 - C 6 3.60 0.53 0.043 23. BD ( 1) C 10 - H 12 /148. RY*( 3) C 6 0.69 1.44 0.028 23. BD ( 1) C 10 - H 12 /313. BD*( 1) C 5 - C 6 2.01 1.08 0.042 23. BD ( 1) C 10 - H 12 /314. BD*( 2) C 5 - C 6 3.60 0.53 0.043 24. BD ( 1) C 10 - H 13 /147. RY*( 2) C 6 0.66 1.77 0.030 24. BD ( 1) C 10 - H 13 /316. BD*( 1) C 6 - C 7 4.60 1.06 0.063 25. CR ( 1) C 1 / 58. RY*( 1) C 2 1.28 11.48 0.108 25. CR ( 1) C 1 /305. BD*( 1) C 2 - C 3 0.64 10.60 0.074 25. CR ( 1) C 1 /306. BD*( 1) C 2 - C 7 0.56 10.58 0.069 26. CR ( 1) C 2 / 38. RY*( 3) C 1 0.78 11.33 0.084 26. CR ( 1) C 2 / 81. RY*( 2) C 3 1.53 11.13 0.116 26. CR ( 1) C 2 /169. RY*( 2) C 7 1.04 11.58 0.098 26. CR ( 1) C 2 /174. RY*( 7) C 7 0.50 12.50 0.071 26. CR ( 1) C 2 /305. BD*( 1) C 2 - C 3 0.50 10.63 0.065 26. CR ( 1) C 2 /308. BD*( 1) C 3 - C 4 0.75 10.62 0.080 26. CR ( 1) C 2 /316. BD*( 1) C 6 - C 7 0.90 10.61 0.088 26. CR ( 1) C 2 /318. BD*( 1) C 7 - N 8 0.74 10.48 0.080 27. CR ( 1) C 3 / 58. RY*( 1) C 2 0.54 11.48 0.070 27. CR ( 1) C 3 / 59. RY*( 2) C 2 1.71 11.29 0.124 27. CR ( 1) C 3 /103. RY*( 2) C 4 1.51 11.30 0.117 27. CR ( 1) C 3 /301. BD*( 1) C 1 - C 2 0.92 10.44 0.088 27. CR ( 1) C 3 /306. BD*( 1) C 2 - C 7 0.75 10.59 0.080 27. CR ( 1) C 3 /311. BD*( 1) C 4 - C 5 0.73 10.60 0.079 28. CR ( 1) C 4 / 81. RY*( 2) C 3 1.30 11.12 0.107 28. CR ( 1) C 4 /125. RY*( 2) C 5 1.30 11.12 0.107 28. CR ( 1) C 4 /305. BD*( 1) C 2 - C 3 0.73 10.61 0.079 28. CR ( 1) C 4 /313. BD*( 1) C 5 - C 6 0.73 10.61 0.079 29. CR ( 1) C 5 /103. RY*( 2) C 4 1.51 11.30 0.117 29. CR ( 1) C 5 /146. RY*( 1) C 6 0.54 11.48 0.070 29. CR ( 1) C 5 /147. RY*( 2) C 6 1.71 11.29 0.124 29. CR ( 1) C 5 /308. BD*( 1) C 3 - C 4 0.73 10.60 0.079 29. CR ( 1) C 5 /316. BD*( 1) C 6 - C 7 0.75 10.59 0.080 29. CR ( 1) C 5 /317. BD*( 1) C 6 - C 10 0.92 10.44 0.088 30. CR ( 1) C 6 /125. RY*( 2) C 5 1.53 11.13 0.116 30. CR ( 1) C 6 /169. RY*( 2) C 7 1.04 11.58 0.098 30. CR ( 1) C 6 /174. RY*( 7) C 7 0.50 12.50 0.071 30. CR ( 1) C 6 /236. RY*( 3) C 10 0.78 11.33 0.084 30. CR ( 1) C 6 /306. BD*( 1) C 2 - C 7 0.90 10.61 0.088 30. CR ( 1) C 6 /311. BD*( 1) C 4 - C 5 0.75 10.62 0.080 30. CR ( 1) C 6 /313. BD*( 1) C 5 - C 6 0.50 10.63 0.065 30. CR ( 1) C 6 /318. BD*( 1) C 7 - N 8 0.74 10.48 0.080 31. CR ( 1) C 7 / 59. RY*( 2) C 2 1.50 11.35 0.117 31. CR ( 1) C 7 /147. RY*( 2) C 6 1.50 11.35 0.117 31. CR ( 1) C 7 /301. BD*( 1) C 1 - C 2 0.80 10.50 0.082 31. CR ( 1) C 7 /305. BD*( 1) C 2 - C 3 0.62 10.66 0.073 31. CR ( 1) C 7 /306. BD*( 1) C 2 - C 7 0.78 10.65 0.082 31. CR ( 1) C 7 /313. BD*( 1) C 5 - C 6 0.62 10.66 0.073 31. CR ( 1) C 7 /316. BD*( 1) C 6 - C 7 0.78 10.65 0.082 31. CR ( 1) C 7 /317. BD*( 1) C 6 - C 10 0.80 10.50 0.082 31. CR ( 1) C 7 /319. BD*( 1) N 8 - C 9 3.05 10.95 0.164 32. CR ( 1) N 8 /168. RY*( 1) C 7 1.37 15.51 0.130 32. CR ( 1) N 8 /171. RY*( 4) C 7 1.11 15.50 0.117 32. CR ( 1) N 8 /212. RY*( 1) C 9 2.55 15.40 0.177 32. CR ( 1) N 8 /215. RY*( 4) C 9 1.24 15.02 0.122 32. CR ( 1) N 8 /319. BD*( 1) N 8 - C 9 1.25 15.04 0.122 33. CR ( 1) C 9 /190. RY*( 1) N 8 2.64 11.14 0.153 33. CR ( 1) C 9 /318. BD*( 1) C 7 - N 8 7.26 10.44 0.249 34. CR ( 1) C 10 /146. RY*( 1) C 6 1.28 11.48 0.108 34. CR ( 1) C 10 /313. BD*( 1) C 5 - C 6 0.64 10.60 0.074 34. CR ( 1) C 10 /316. BD*( 1) C 6 - C 7 0.56 10.58 0.069 35. LP ( 1) C 9 /190. RY*( 1) N 8 10.28 1.53 0.113 35. LP ( 1) C 9 /222. RY*( 11) C 9 0.58 0.95 0.021 35. LP ( 1) C 9 /231. RY*( 20) C 9 0.94 22.54 0.131 35. LP ( 1) C 9 /318. BD*( 1) C 7 - N 8 16.85 0.84 0.107 307. BD*( 2) C 2 - C 7 / 60. RY*( 3) C 2 0.62 0.90 0.047 307. BD*( 2) C 2 - C 7 / 82. RY*( 3) C 3 0.59 0.40 0.031 307. BD*( 2) C 2 - C 7 /192. RY*( 3) N 8 0.56 0.92 0.045 307. BD*( 2) C 2 - C 7 /302. BD*( 1) C 1 - H 17 1.65 0.37 0.049 307. BD*( 2) C 2 - C 7 /303. BD*( 1) C 1 - H 18 1.65 0.37 0.049 307. BD*( 2) C 2 - C 7 /321. BD*( 3) N 8 - C 9 16.78 0.07 0.064 309. BD*( 2) C 3 - C 4 / 82. RY*( 3) C 3 2.54 0.40 0.069 309. BD*( 2) C 3 - C 4 /104. RY*( 3) C 4 2.41 0.44 0.071 309. BD*( 2) C 3 - C 4 /115. RY*( 14) C 4 0.75 0.49 0.042 314. BD*( 2) C 5 - C 6 /126. RY*( 3) C 5 2.81 0.41 0.073 314. BD*( 2) C 5 - C 6 /322. BD*( 1) C 10 - H 11 1.12 0.37 0.043 314. BD*( 2) C 5 - C 6 /323. BD*( 1) C 10 - H 12 1.12 0.37 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H9N) 1. BD ( 1) C 1 - C 2 1.98107 -0.64404 316(v),308(v),305(g),306(g) 168(v),80(v),178(v) 2. BD ( 1) C 1 - H 17 1.97672 -0.50819 307(v),305(v),60(v) 3. BD ( 1) C 1 - H 18 1.97672 -0.50819 307(v),305(v),60(v) 4. BD ( 1) C 1 - H 19 1.98864 -0.51277 306(v),59(v) 5. BD ( 1) C 2 - C 3 1.97124 -0.70989 318(v),306(g),308(g),312(v) 301(g),102(v),103(v),168(v) 310(g),36(v),169(v) 6. BD ( 1) C 2 - C 7 1.96361 -0.71036 316(g),319(v),305(g),317(v) 310(v),318(g),301(g),80(v) 320(v),191(v),146(v),147(v) 36(v),81(v),304(v) 7. BD ( 2) C 2 - C 7 1.63808 -0.26979 314(v),309(v),321(v),302(v) 303(v),192(v),82(v),37(v) 8. BD ( 1) C 3 - C 4 1.97709 -0.71076 301(v),305(g),311(g),315(v) 125(v),59(v),58(v),310(g) 312(g),124(v) 9. BD ( 2) C 3 - C 4 1.66009 -0.26366 307(v),314(v),126(v) 10. BD ( 1) C 3 - H 16 1.97851 -0.52620 306(v),311(v),58(v),102(v) 305(g),308(g),64(v) 11. BD ( 1) C 4 - C 5 1.97709 -0.71076 317(v),313(g),308(g),310(v) 81(v),147(v),146(v),315(g) 312(g),80(v) 12. BD ( 1) C 4 - H 15 1.97937 -0.52753 305(v),313(v),80(v),124(v) 84(v),128(v),308(g),311(g) 271(r),281(r) 13. BD ( 1) C 5 - C 6 1.97124 -0.70989 318(v),316(g),311(g),312(v) 317(g),102(v),103(v),168(v) 315(g),234(v),169(v) 14. BD ( 2) C 5 - C 6 1.64921 -0.26321 309(v),307(v),322(v),323(v) 104(v),235(v),176(v) 15. BD ( 1) C 5 - H 14 1.97851 -0.52620 316(v),308(v),146(v),102(v) 313(g),311(g),152(v) 16. BD ( 1) C 6 - C 7 1.96361 -0.71036 306(g),319(v),313(g),301(v) 315(v),318(g),317(g),124(v) 320(v),191(v),58(v),59(v) 234(v),125(v),324(v) 17. BD ( 1) C 6 - C 10 1.98107 -0.64404 306(v),311(v),313(g),316(g) 168(v),124(v),178(v) 18. BD ( 1) C 7 - N 8 1.98664 -0.86358 319(g),212(v),305(v),313(v) 306(g),316(g),58(v),146(v) 19. BD ( 1) N 8 - C 9 1.99374 -1.03023 318(g),171(v),190(g) 20. BD ( 2) N 8 - C 9 1.98207 -0.37326 306(v),316(v),169(v) 21. BD ( 3) N 8 - C 9 1.94398 -0.37146 307(v),170(v) 22. BD ( 1) C 10 - H 11 1.97672 -0.50819 314(v),313(v),148(v) 23. BD ( 1) C 10 - H 12 1.97672 -0.50819 314(v),313(v),148(v) 24. BD ( 1) C 10 - H 13 1.98864 -0.51277 316(v),147(v) 25. CR ( 1) C 1 1.99929 -10.03478 58(v),305(v),306(v) 26. CR ( 1) C 2 1.99897 -10.05851 81(v),169(v),316(v),38(v) 318(v),308(v),305(g),174(v) 27. CR ( 1) C 3 1.99905 -10.03759 59(v),103(v),301(v),306(v) 311(v),58(v) 28. CR ( 1) C 4 1.99915 -10.04273 81(v),125(v),305(v),313(v) 29. CR ( 1) C 5 1.99905 -10.03759 147(v),103(v),317(v),316(v) 308(v),146(v) 30. CR ( 1) C 6 1.99897 -10.05851 125(v),169(v),306(v),236(v) 318(v),311(v),313(g),174(v) 31. CR ( 1) C 7 1.99866 -10.09582 319(v),59(v),147(v),301(v) 317(v),306(g),316(g),305(v) 313(v) 32. CR ( 1) N 8 1.99915 -14.18062 212(v),168(v),319(g),215(v) 171(v) 33. CR ( 1) C 9 1.99951 -10.02565 318(v),190(v) 34. CR ( 1) C 10 1.99929 -10.03478 146(v),313(v),316(v) 35. LP ( 1) C 9 1.97185 -0.42100 318(v),190(v),231(g),222(g) 36. RY*( 1) C 1 0.00298 0.78655 37. RY*( 2) C 1 0.00082 0.89404 38. RY*( 3) C 1 0.00047 1.27471 39. RY*( 4) C 1 0.00031 1.81027 40. RY*( 5) C 1 0.00017 1.73048 41. RY*( 6) C 1 0.00015 0.83777 42. RY*( 7) C 1 0.00014 0.88901 43. RY*( 8) C 1 0.00004 1.71903 44. RY*( 9) C 1 0.00002 0.85169 45. RY*( 10) C 1 0.00001 1.87239 46. RY*( 11) C 1 0.00002 1.96362 47. RY*( 12) C 1 0.00000 2.50975 48. RY*( 13) C 1 0.00001 0.64505 49. RY*( 14) C 1 0.00000 2.66832 50. RY*( 15) C 1 0.00001 0.94475 51. RY*( 16) C 1 0.00000 3.06162 52. RY*( 17) C 1 0.00000 2.69080 53. RY*( 18) C 1 0.00000 3.31008 54. RY*( 19) C 1 0.00001 2.28335 55. RY*( 20) C 1 0.00000 3.39273 56. RY*( 21) C 1 0.00000 21.74997 57. RY*( 22) C 1 0.00000 3.28839 58. RY*( 1) C 2 0.00546 1.44053 59. RY*( 2) C 2 0.00271 1.25317 60. RY*( 3) C 2 0.00135 0.91545 61. RY*( 4) C 2 0.00103 1.83926 62. RY*( 5) C 2 0.00082 1.85185 63. RY*( 6) C 2 0.00058 2.99878 64. RY*( 7) C 2 0.00043 1.82049 65. RY*( 8) C 2 0.00021 1.88447 66. RY*( 9) C 2 0.00018 1.85445 67. RY*( 10) C 2 0.00014 2.22727 68. RY*( 11) C 2 0.00011 3.06932 69. RY*( 12) C 2 0.00008 2.41656 70. RY*( 13) C 2 0.00006 3.14023 71. RY*( 14) C 2 0.00005 1.97729 72. RY*( 15) C 2 0.00004 3.59746 73. RY*( 16) C 2 0.00001 1.62573 74. RY*( 17) C 2 0.00000 19.28498 75. RY*( 18) C 2 0.00001 1.99827 76. RY*( 19) C 2 0.00001 1.28159 77. RY*( 20) C 2 0.00000 3.36716 78. RY*( 21) C 2 0.00000 2.35666 79. RY*( 22) C 2 0.00000 2.83237 80. RY*( 1) C 3 0.00599 1.35325 81. RY*( 2) C 3 0.00218 1.07446 82. RY*( 3) C 3 0.00094 0.42042 83. RY*( 4) C 3 0.00068 2.35283 84. RY*( 5) C 3 0.00057 1.39919 85. RY*( 6) C 3 0.00041 2.56064 86. RY*( 7) C 3 0.00032 2.15373 87. RY*( 8) C 3 0.00016 1.59139 88. RY*( 9) C 3 0.00009 2.30902 89. RY*( 10) C 3 0.00008 0.95293 90. RY*( 11) C 3 0.00005 2.76610 91. RY*( 12) C 3 0.00004 1.97287 92. RY*( 13) C 3 0.00001 3.50738 93. RY*( 14) C 3 0.00000 2.75044 94. RY*( 15) C 3 0.00001 0.49563 95. RY*( 16) C 3 0.00000 2.40324 96. RY*( 17) C 3 0.00001 2.73920 97. RY*( 18) C 3 0.00001 3.29862 98. RY*( 19) C 3 0.00000 17.94512 99. RY*( 20) C 3 0.00001 3.52964 100. RY*( 21) C 3 0.00000 2.84845 101. RY*( 22) C 3 0.00001 2.18002 102. RY*( 1) C 4 0.00660 1.20121 103. RY*( 2) C 4 0.00232 1.26191 104. RY*( 3) C 4 0.00084 0.45629 105. RY*( 4) C 4 0.00051 2.35270 106. RY*( 5) C 4 0.00048 1.82290 107. RY*( 6) C 4 0.00042 2.98643 108. RY*( 7) C 4 0.00018 2.00805 109. RY*( 8) C 4 0.00011 1.16298 110. RY*( 9) C 4 0.00008 2.12471 111. RY*( 10) C 4 0.00006 2.72029 112. RY*( 11) C 4 0.00003 2.80498 113. RY*( 12) C 4 0.00003 3.15364 114. RY*( 13) C 4 0.00001 0.68934 115. RY*( 14) C 4 0.00002 0.50994 116. RY*( 15) C 4 0.00000 1.17595 117. RY*( 16) C 4 0.00000 2.93893 118. RY*( 17) C 4 0.00001 1.71529 119. RY*( 18) C 4 0.00000 2.78614 120. RY*( 19) C 4 0.00000 2.88832 121. RY*( 20) C 4 0.00000 3.35891 122. RY*( 21) C 4 0.00000 20.50992 123. RY*( 22) C 4 0.00000 1.48471 124. RY*( 1) C 5 0.00599 1.35325 125. RY*( 2) C 5 0.00218 1.07446 126. RY*( 3) C 5 0.00095 0.42967 127. RY*( 4) C 5 0.00068 2.35283 128. RY*( 5) C 5 0.00057 1.39919 129. RY*( 6) C 5 0.00040 2.55474 130. RY*( 7) C 5 0.00032 2.15373 131. RY*( 8) C 5 0.00016 1.59139 132. RY*( 9) C 5 0.00009 2.30902 133. RY*( 10) C 5 0.00008 0.94800 134. RY*( 11) C 5 0.00005 2.76610 135. RY*( 12) C 5 0.00004 1.97287 136. RY*( 13) C 5 0.00001 3.50738 137. RY*( 14) C 5 0.00000 2.39850 138. RY*( 15) C 5 0.00001 1.26881 139. RY*( 16) C 5 0.00001 1.94264 140. RY*( 17) C 5 0.00001 2.73912 141. RY*( 18) C 5 0.00001 3.29862 142. RY*( 19) C 5 0.00000 17.94481 143. RY*( 20) C 5 0.00001 3.52963 144. RY*( 21) C 5 0.00000 2.88956 145. RY*( 22) C 5 0.00001 2.18041 146. RY*( 1) C 6 0.00546 1.44053 147. RY*( 2) C 6 0.00271 1.25317 148. RY*( 3) C 6 0.00135 0.93396 149. RY*( 4) C 6 0.00103 1.83926 150. RY*( 5) C 6 0.00072 1.93173 151. RY*( 6) C 6 0.00058 2.99878 152. RY*( 7) C 6 0.00043 1.82049 153. RY*( 8) C 6 0.00023 1.81505 154. RY*( 9) C 6 0.00018 1.85445 155. RY*( 10) C 6 0.00014 2.22727 156. RY*( 11) C 6 0.00011 3.06932 157. RY*( 12) C 6 0.00008 2.41656 158. RY*( 13) C 6 0.00006 3.14022 159. RY*( 14) C 6 0.00005 1.94762 160. RY*( 15) C 6 0.00004 3.59746 161. RY*( 16) C 6 0.00001 1.73370 162. RY*( 17) C 6 0.00000 19.21134 163. RY*( 18) C 6 0.00001 2.22046 164. RY*( 19) C 6 0.00001 1.28162 165. RY*( 20) C 6 0.00000 3.11062 166. RY*( 21) C 6 0.00000 2.35719 167. RY*( 22) C 6 0.00000 2.83228 168. RY*( 1) C 7 0.00649 1.32711 169. RY*( 2) C 7 0.00341 1.52246 170. RY*( 3) C 7 0.00254 1.07809 171. RY*( 4) C 7 0.00174 1.32197 172. RY*( 5) C 7 0.00093 1.55823 173. RY*( 6) C 7 0.00094 1.79455 174. RY*( 7) C 7 0.00054 2.44357 175. RY*( 8) C 7 0.00052 2.40611 176. RY*( 9) C 7 0.00038 1.35715 177. RY*( 10) C 7 0.00027 1.05822 178. RY*( 11) C 7 0.00024 3.18347 179. RY*( 12) C 7 0.00013 2.16966 180. RY*( 13) C 7 0.00013 0.57774 181. RY*( 14) C 7 0.00012 2.60017 182. RY*( 15) C 7 0.00005 4.23447 183. RY*( 16) C 7 0.00005 2.10556 184. RY*( 17) C 7 0.00004 3.07797 185. RY*( 18) C 7 0.00002 7.05126 186. RY*( 19) C 7 0.00000 3.43997 187. RY*( 20) C 7 0.00000 2.62331 188. RY*( 21) C 7 0.00000 2.40528 189. RY*( 22) C 7 0.00001 13.41156 190. RY*( 1) N 8 0.00817 1.11135 191. RY*( 2) N 8 0.00444 0.83168 192. RY*( 3) N 8 0.00215 0.93486 193. RY*( 4) N 8 0.00105 1.28035 194. RY*( 5) N 8 0.00025 2.64272 195. RY*( 6) N 8 0.00015 1.91865 196. RY*( 7) N 8 0.00013 1.05995 197. RY*( 8) N 8 0.00008 2.12338 198. RY*( 9) N 8 0.00005 1.72165 199. RY*( 10) N 8 0.00005 1.37803 200. RY*( 11) N 8 0.00004 1.74731 201. RY*( 12) N 8 0.00000 3.38111 202. RY*( 13) N 8 0.00001 3.74192 203. RY*( 14) N 8 0.00000 4.75178 204. RY*( 15) N 8 0.00000 1.43620 205. RY*( 16) N 8 0.00000 4.50456 206. RY*( 17) N 8 0.00000 3.80725 207. RY*( 18) N 8 0.00000 4.30039 208. RY*( 19) N 8 0.00000 1.01938 209. RY*( 20) N 8 0.00000 4.76269 210. RY*( 21) N 8 0.00000 34.90426 211. RY*( 22) N 8 0.00001 5.47534 212. RY*( 1) C 9 0.00250 1.21683 213. RY*( 2) C 9 0.00135 0.66960 214. RY*( 3) C 9 0.00024 0.69005 215. RY*( 4) C 9 0.00018 0.83982 216. RY*( 5) C 9 0.00007 1.34858 217. RY*( 6) C 9 0.00002 1.05536 218. RY*( 7) C 9 0.00002 2.89803 219. RY*( 8) C 9 0.00002 1.08330 220. RY*( 9) C 9 0.00002 0.72236 221. RY*( 10) C 9 0.00001 1.89909 222. RY*( 11) C 9 0.00001 0.53257 223. RY*( 12) C 9 0.00000 2.17497 224. RY*( 13) C 9 0.00000 3.05986 225. RY*( 14) C 9 0.00001 2.47883 226. RY*( 15) C 9 0.00000 2.62547 227. RY*( 16) C 9 0.00000 2.12777 228. RY*( 17) C 9 0.00000 2.17181 229. RY*( 18) C 9 0.00000 2.25016 230. RY*( 19) C 9 0.00000 2.46394 231. RY*( 20) C 9 0.00000 22.11482 232. RY*( 21) C 9 0.00001 3.27716 233. RY*( 22) C 9 0.00000 2.51473 234. RY*( 1) C 10 0.00298 0.78655 235. RY*( 2) C 10 0.00082 0.89404 236. RY*( 3) C 10 0.00047 1.27471 237. RY*( 4) C 10 0.00031 1.81027 238. RY*( 5) C 10 0.00017 1.73048 239. RY*( 6) C 10 0.00015 0.83777 240. RY*( 7) C 10 0.00014 0.88901 241. RY*( 8) C 10 0.00004 1.71903 242. RY*( 9) C 10 0.00002 0.85169 243. RY*( 10) C 10 0.00001 1.87239 244. RY*( 11) C 10 0.00002 1.96362 245. RY*( 12) C 10 0.00000 2.50975 246. RY*( 13) C 10 0.00001 0.64505 247. RY*( 14) C 10 0.00000 2.66832 248. RY*( 15) C 10 0.00001 0.94475 249. RY*( 16) C 10 0.00000 3.06162 250. RY*( 17) C 10 0.00000 2.69080 251. RY*( 18) C 10 0.00000 3.31008 252. RY*( 19) C 10 0.00001 2.28335 253. RY*( 20) C 10 0.00000 3.39273 254. RY*( 21) C 10 0.00000 21.74997 255. RY*( 22) C 10 0.00000 3.28839 256. RY*( 1) H 11 0.00079 0.65840 257. RY*( 2) H 11 0.00018 2.12444 258. RY*( 3) H 11 0.00011 2.01632 259. RY*( 4) H 11 0.00006 2.12383 260. RY*( 5) H 11 0.00004 2.85222 261. RY*( 1) H 12 0.00079 0.65840 262. RY*( 2) H 12 0.00018 2.12444 263. RY*( 3) H 12 0.00011 2.01632 264. RY*( 4) H 12 0.00006 2.12383 265. RY*( 5) H 12 0.00004 2.85222 266. RY*( 1) H 13 0.00067 0.96864 267. RY*( 2) H 13 0.00011 2.10800 268. RY*( 3) H 13 0.00009 1.93307 269. RY*( 4) H 13 0.00008 2.25796 270. RY*( 5) H 13 0.00002 2.47308 271. RY*( 1) H 14 0.00060 1.37401 272. RY*( 2) H 14 0.00020 1.93196 273. RY*( 3) H 14 0.00017 1.98472 274. RY*( 4) H 14 0.00004 2.62323 275. RY*( 5) H 14 0.00004 2.60123 276. RY*( 1) H 15 0.00067 1.11019 277. RY*( 2) H 15 0.00020 1.91148 278. RY*( 3) H 15 0.00017 2.13099 279. RY*( 4) H 15 0.00005 2.55385 280. RY*( 5) H 15 0.00004 2.70551 281. RY*( 1) H 16 0.00060 1.37401 282. RY*( 2) H 16 0.00020 1.93196 283. RY*( 3) H 16 0.00017 1.98472 284. RY*( 4) H 16 0.00004 2.62323 285. RY*( 5) H 16 0.00004 2.60123 286. RY*( 1) H 17 0.00079 0.65840 287. RY*( 2) H 17 0.00018 2.12444 288. RY*( 3) H 17 0.00011 2.01632 289. RY*( 4) H 17 0.00006 2.12383 290. RY*( 5) H 17 0.00004 2.85222 291. RY*( 1) H 18 0.00079 0.65840 292. RY*( 2) H 18 0.00018 2.12444 293. RY*( 3) H 18 0.00011 2.01632 294. RY*( 4) H 18 0.00006 2.12383 295. RY*( 5) H 18 0.00004 2.85222 296. RY*( 1) H 19 0.00067 0.96864 297. RY*( 2) H 19 0.00011 2.10800 298. RY*( 3) H 19 0.00009 1.93307 299. RY*( 4) H 19 0.00008 2.25796 300. RY*( 5) H 19 0.00002 2.47308 301. BD*( 1) C 1 - C 2 0.01451 0.40426 302. BD*( 1) C 1 - H 17 0.00897 0.38819 303. BD*( 1) C 1 - H 18 0.00897 0.38819 304. BD*( 1) C 1 - H 19 0.00409 0.39206 305. BD*( 1) C 2 - C 3 0.02072 0.56737 306. BD*( 1) C 2 - C 7 0.03333 0.54955 307. BD*( 2) C 2 - C 7 0.40248 0.01563 309(v),314(v),321(v),302(v) 303(v),60(g),82(v),192(v) 308. BD*( 1) C 3 - C 4 0.01548 0.56431 309. BD*( 2) C 3 - C 4 0.33684 0.01883 307(v),314(v),82(g),104(g) 115(g) 310. BD*( 1) C 3 - H 16 0.01443 0.42262 311. BD*( 1) C 4 - C 5 0.01548 0.56431 312. BD*( 1) C 4 - H 15 0.01343 0.42316 313. BD*( 1) C 5 - C 6 0.02072 0.56737 314. BD*( 2) C 5 - C 6 0.33735 0.02244 309(v),307(v),126(g),322(v) 323(v) 315. BD*( 1) C 5 - H 14 0.01443 0.42262 316. BD*( 1) C 6 - C 7 0.03333 0.54955 317. BD*( 1) C 6 - C 10 0.01451 0.40426 318. BD*( 1) C 7 - N 8 0.04516 0.41763 319. BD*( 1) N 8 - C 9 0.00888 0.85624 320. BD*( 2) N 8 - C 9 0.01339 0.09003 321. BD*( 3) N 8 - C 9 0.05694 0.08681 322. BD*( 1) C 10 - H 11 0.00897 0.38819 323. BD*( 1) C 10 - H 12 0.00897 0.38819 324. BD*( 1) C 10 - H 13 0.00409 0.39206 ------------------------------- Total Lewis 68.42332 ( 97.7476%) Valence non-Lewis 1.45545 ( 2.0792%) Rydberg non-Lewis 0.12124 ( 0.1732%) ------------------------------- Total unit 1 70.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C9H9N1\ESSELMAN\15-Jan-20 25\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C9H9N 2,6- dimethylphenyl isocyanide C2v\\0,1\C\C,1,1.50357926\C,2,1.392582327,1, 121.6259985\C,3,1.389405453,2,120.9954025,1,180.,0\C,4,1.389405453,3,1 20.2837598,2,0.,0\C,5,1.392582327,4,120.9954025,3,0.,0\C,2,1.403569434 ,3,117.4365323,4,0.,0\N,7,1.389082,2,118.5738147,3,180.,0\C,8,1.169712 ,2,149.1103319,3,180.,0\C,6,1.50357926,7,120.9374691,2,180.,0\H,10,1.0 93031934,6,111.3068749,7,-59.43280483,0\H,10,1.093031934,6,111.3068749 ,7,59.43280483,0\H,10,1.089816624,6,110.7036099,7,180.,0\H,5,1.0836560 39,6,119.0473268,7,180.,0\H,4,1.083397,3,119.8581201,2,180.,0\H,3,1.08 3656039,4,119.9572707,5,180.,0\H,1,1.093031934,2,111.3068749,3,120.567 1952,0\H,1,1.093031934,2,111.3068749,3,-120.5671952,0\H,1,1.089816624, 2,110.7036099,3,0.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-403.2115 914\RMSD=6.306e-09\Dipole=1.2000841,0.,0.7065852\Quadrupole=-2.8575172 ,-0.5886333,3.4461505,0.,-5.6807794,0.\PG=C02V [C2(H1C1C1N1C1),SGV(C6H 4),X(H4)]\\@ The archive entry for this job was punched. HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 2 minutes 6.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 7.4 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 15 08:30:39 2025.