Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385027/Gau-134239.inp" -scrdir="/scratch/webmo-1704971/385027/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 134240. 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 13-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------------------------- C6H7O2N2(+1) ortho-nitration arenium aniline -------------------------------------------- Symbolic Z-matrix: Charge = 1 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 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 3 A11 4 D10 0 N 1 B13 2 A12 3 D11 0 O 14 B14 1 A13 2 D12 0 O 14 B15 1 A14 2 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.49062 B2 1.33883 B3 1.44142 B4 1.36168 B5 1.51651 B6 1.30989 B7 1.0176 B8 1.01304 B9 1.08328 B10 1.08412 B11 1.08187 B12 1.08141 B13 1.56154 B14 1.2034 B15 1.22179 B16 1.09987 A1 121.17611 A2 120.23572 A3 122.97367 A4 116.01703 A5 119.86734 A6 120.15192 A7 120.70817 A8 118.7412 A9 118.33446 A10 119.04901 A11 122.159 A12 111.45276 A13 117.22707 A14 115.7461 A15 107.68988 D1 -4.19765 D2 -0.43538 D3 8.66089 D4 173.95993 D5 -7.9264 D6 178.83165 D7 -177.16291 D8 -179.03586 D9 178.53992 D10 178.67588 D11 138.6289 D12 0.34586 D13 178.26098 D14 -110.35707 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 1.490618 3 6 0 1.145476 0.000000 2.183691 4 6 0 2.409431 -0.091155 1.496815 5 6 0 2.511553 -0.188783 0.142486 6 6 0 1.347293 -0.205224 -0.665200 7 7 0 1.418985 -0.337048 -1.966466 8 1 0 0.568870 -0.422987 -2.519117 9 1 0 2.313916 -0.457094 -2.425755 10 1 0 3.478556 -0.288521 -0.335478 11 1 0 3.317231 -0.104541 2.089302 12 1 0 1.137353 0.051207 3.264319 13 1 0 -0.965803 0.045895 1.974940 14 7 0 -1.090666 -0.960574 -0.571110 15 8 0 -1.773173 -1.553066 0.223434 16 8 0 -1.181518 -0.996087 -1.788995 17 1 0 -0.364519 0.982415 -0.334211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490618 0.000000 3 C 2.465892 1.338830 0.000000 4 C 2.837978 2.411163 1.441419 0.000000 5 C 2.522665 2.856746 2.463396 1.361678 0.000000 6 C 1.516511 2.550464 2.863394 2.411526 1.417084 7 N 2.448287 3.752140 4.172794 3.610507 2.379783 8 H 2.616961 4.071917 4.756868 4.430066 3.303483 9 H 3.383405 4.571774 4.777151 3.940760 2.589771 10 H 3.506585 3.939317 3.445680 2.130558 1.083278 11 H 3.921752 3.372444 2.176317 1.084123 2.108627 12 H 3.457163 2.107655 1.081871 2.182320 3.419336 13 H 2.198924 1.081410 2.122070 3.411684 3.937634 14 N 1.561544 2.522494 3.675862 4.157268 3.752447 15 O 2.367716 2.676175 3.843584 4.610083 4.497410 16 O 2.364039 3.625471 4.710555 4.950794 4.245131 17 H 1.099869 2.104286 3.095975 3.492851 3.141773 6 7 8 9 10 6 C 0.000000 7 N 1.309890 0.000000 8 H 2.022467 1.017597 0.000000 9 H 2.024192 1.013044 1.747874 0.000000 10 H 2.158225 2.627605 3.640416 2.398762 0.000000 11 H 3.387931 4.484045 5.375168 4.638607 2.437095 12 H 3.943469 5.252730 5.830623 5.832633 4.307573 13 H 3.519064 4.622612 4.771962 5.511412 5.020178 14 N 2.554026 2.938393 2.614917 3.909524 4.624388 15 O 3.513355 4.057615 3.779396 4.992360 5.430664 16 O 2.878067 2.688577 1.981258 3.593611 4.932510 17 H 2.109583 2.754293 2.760468 3.690631 4.047778 11 12 13 14 15 11 H 0.000000 12 H 2.481288 0.000000 13 H 4.287201 2.466940 0.000000 14 N 5.219209 4.549537 2.740609 0.000000 15 O 5.611765 4.504646 2.505254 1.203397 0.000000 16 O 6.006230 5.657736 3.911453 1.221785 2.170289 17 H 4.539844 4.009014 2.563355 2.087730 2.953632 16 17 16 O 0.000000 17 H 2.588118 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240737 -0.233593 0.535303 2 6 0 0.579656 -1.469733 0.390885 3 6 0 1.874461 -1.407056 0.056195 4 6 0 2.481682 -0.138761 -0.260664 5 6 0 1.793554 1.036177 -0.247758 6 6 0 0.416621 1.057251 0.086517 7 7 0 -0.275034 2.169498 0.068305 8 1 0 -1.278324 2.150325 0.237258 9 1 0 0.156046 3.042225 -0.212365 10 1 0 2.276851 1.965539 -0.523804 11 1 0 3.528300 -0.125618 -0.543047 12 1 0 2.475409 -2.305093 0.002939 13 1 0 0.087483 -2.406461 0.613942 14 7 0 -1.662555 -0.416183 -0.083983 15 8 0 -1.916169 -1.485272 -0.574791 16 8 0 -2.414079 0.541406 0.020872 17 1 0 -0.472081 -0.108891 1.603311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1959809 1.2800209 0.8521935 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 0.6293480000D+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 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.6293480000D+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 **** 15 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 522.4375534837 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.80D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -492.577033613 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34804 -19.34408 -14.73749 -14.57104 -10.47760 Alpha occ. eigenvalues -- -10.44951 -10.40244 -10.38636 -10.38238 -10.37059 Alpha occ. eigenvalues -- -1.42400 -1.25597 -1.17956 -1.06430 -0.99855 Alpha occ. eigenvalues -- -0.95323 -0.87932 -0.82967 -0.81684 -0.75658 Alpha occ. eigenvalues -- -0.75496 -0.73473 -0.72260 -0.70248 -0.68671 Alpha occ. eigenvalues -- -0.65395 -0.64392 -0.63309 -0.59589 -0.57520 Alpha occ. eigenvalues -- -0.55578 -0.53004 -0.50089 -0.49046 -0.48592 Alpha occ. eigenvalues -- -0.44205 Alpha virt. eigenvalues -- -0.30078 -0.25180 -0.20063 -0.15219 -0.13565 Alpha virt. eigenvalues -- -0.13152 -0.11720 -0.09852 -0.09202 -0.08740 Alpha virt. eigenvalues -- -0.08405 -0.07420 -0.06016 -0.05531 -0.04702 Alpha virt. eigenvalues -- -0.04094 -0.03103 -0.02381 -0.01545 -0.00736 Alpha virt. eigenvalues -- -0.00101 0.00455 0.00821 0.01156 0.01785 Alpha virt. eigenvalues -- 0.02110 0.03305 0.03872 0.04335 0.05123 Alpha virt. eigenvalues -- 0.05484 0.05505 0.05940 0.06935 0.07609 Alpha virt. eigenvalues -- 0.08082 0.08760 0.09011 0.09887 0.10263 Alpha virt. eigenvalues -- 0.10471 0.11123 0.12858 0.13434 0.13589 Alpha virt. eigenvalues -- 0.14784 0.15687 0.16311 0.16623 0.17016 Alpha virt. eigenvalues -- 0.18188 0.19714 0.20089 0.21171 0.21627 Alpha virt. eigenvalues -- 0.22002 0.25542 0.26878 0.28327 0.29779 Alpha virt. eigenvalues -- 0.30547 0.30995 0.32531 0.33897 0.34393 Alpha virt. eigenvalues -- 0.34859 0.35533 0.37188 0.37211 0.39001 Alpha virt. eigenvalues -- 0.40560 0.41725 0.43315 0.44035 0.44937 Alpha virt. eigenvalues -- 0.46548 0.47270 0.48108 0.48830 0.49984 Alpha virt. eigenvalues -- 0.50803 0.52494 0.52625 0.53138 0.55514 Alpha virt. eigenvalues -- 0.56866 0.58093 0.59627 0.60149 0.61087 Alpha virt. eigenvalues -- 0.61940 0.63087 0.64327 0.64819 0.65951 Alpha virt. eigenvalues -- 0.66601 0.69525 0.70657 0.72663 0.74717 Alpha virt. eigenvalues -- 0.75142 0.76301 0.81804 0.83146 0.85124 Alpha virt. eigenvalues -- 0.86397 0.88495 0.92388 0.92460 0.93530 Alpha virt. eigenvalues -- 0.95864 0.96534 0.98453 0.98778 1.00349 Alpha virt. eigenvalues -- 1.01486 1.02632 1.05538 1.06257 1.06866 Alpha virt. eigenvalues -- 1.07089 1.10409 1.11648 1.12412 1.13502 Alpha virt. eigenvalues -- 1.14152 1.14881 1.17320 1.21048 1.24636 Alpha virt. eigenvalues -- 1.25737 1.27397 1.29931 1.31356 1.33634 Alpha virt. eigenvalues -- 1.35205 1.36506 1.37671 1.38965 1.42253 Alpha virt. eigenvalues -- 1.44077 1.45129 1.47734 1.49854 1.52815 Alpha virt. eigenvalues -- 1.54721 1.55787 1.56557 1.61049 1.63233 Alpha virt. eigenvalues -- 1.64773 1.67624 1.73539 1.74123 1.74565 Alpha virt. eigenvalues -- 1.79711 1.80986 1.86190 1.88306 1.92907 Alpha virt. eigenvalues -- 1.95923 1.98402 2.02980 2.08041 2.09832 Alpha virt. eigenvalues -- 2.11708 2.17193 2.19227 2.22917 2.35518 Alpha virt. eigenvalues -- 2.37553 2.40904 2.42117 2.43415 2.44713 Alpha virt. eigenvalues -- 2.45455 2.51057 2.51833 2.56328 2.57601 Alpha virt. eigenvalues -- 2.58538 2.61042 2.62923 2.64792 2.66973 Alpha virt. eigenvalues -- 2.67577 2.69548 2.73425 2.76932 2.85528 Alpha virt. eigenvalues -- 2.89887 2.91719 2.96655 2.99288 3.01374 Alpha virt. eigenvalues -- 3.04732 3.06746 3.07877 3.10113 3.12240 Alpha virt. eigenvalues -- 3.15019 3.20659 3.22942 3.25167 3.27870 Alpha virt. eigenvalues -- 3.28232 3.30882 3.31409 3.36099 3.37026 Alpha virt. eigenvalues -- 3.41673 3.42596 3.43255 3.44491 3.46204 Alpha virt. eigenvalues -- 3.48156 3.51913 3.52479 3.57235 3.58550 Alpha virt. eigenvalues -- 3.60775 3.62909 3.63842 3.65410 3.71646 Alpha virt. eigenvalues -- 3.73169 3.74503 3.74891 3.82077 3.89890 Alpha virt. eigenvalues -- 4.02180 4.16925 4.21298 4.33273 4.38735 Alpha virt. eigenvalues -- 4.45007 4.55326 4.64050 4.66516 4.67610 Alpha virt. eigenvalues -- 4.72225 4.74923 4.80175 4.80374 4.83545 Alpha virt. eigenvalues -- 4.87468 4.89947 4.93496 4.96522 4.99826 Alpha virt. eigenvalues -- 5.13821 5.22902 5.27518 5.38698 5.77215 Alpha virt. eigenvalues -- 6.16279 6.56034 6.60894 6.64509 6.66221 Alpha virt. eigenvalues -- 6.76536 6.79816 6.86799 6.99805 7.08816 Alpha virt. eigenvalues -- 7.10286 23.50919 23.68357 23.72610 23.83410 Alpha virt. eigenvalues -- 23.91965 24.06880 35.35178 35.47908 49.75579 Alpha virt. eigenvalues -- 49.83880 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34804 -19.34408 -14.73749 -14.57104 -10.47760 1 1 C 1S -0.00001 -0.00002 0.00001 -0.00001 0.00255 2 2S 0.00006 0.00008 -0.00003 0.00008 0.00203 3 2PX -0.00010 -0.00013 -0.00006 -0.00006 0.00014 4 2PY -0.00007 0.00007 -0.00001 0.00011 0.00034 5 2PZ -0.00006 -0.00001 -0.00001 0.00004 -0.00014 6 3S -0.00004 -0.00072 -0.00105 -0.00115 0.00007 7 3PX 0.00059 0.00080 -0.00052 0.00005 0.00020 8 3PY 0.00025 -0.00014 -0.00004 -0.00074 -0.00020 9 3PZ 0.00030 0.00017 -0.00023 -0.00001 0.00023 10 4S -0.00458 0.00637 0.02085 0.00947 0.02365 11 4PX -0.00169 0.00100 -0.00091 0.00550 0.00498 12 4PY 0.00083 -0.00139 -0.00122 -0.00162 0.00082 13 4PZ 0.00125 -0.00173 -0.00383 -0.00241 -0.00222 14 5S 0.03148 0.04664 -0.03566 0.05182 0.09628 15 5PX 0.00297 0.00131 -0.00025 0.00724 0.01467 16 5PY -0.01979 -0.01331 0.00428 0.00781 0.00091 17 5PZ -0.00379 -0.00420 0.00386 -0.00472 -0.01163 18 6D 0 0.00005 0.00009 -0.00003 0.00011 -0.00008 19 6D+1 -0.00008 -0.00013 0.00009 0.00009 -0.00009 20 6D-1 -0.00002 -0.00009 0.00001 0.00006 -0.00008 21 6D+2 -0.00009 0.00002 0.00012 -0.00007 -0.00011 22 6D-2 0.00007 -0.00002 0.00002 -0.00004 0.00006 23 7D 0 -0.00027 -0.00037 -0.00019 -0.00049 0.00084 24 7D+1 -0.00007 0.00035 -0.00004 -0.00071 0.00038 25 7D-1 -0.00011 0.00058 -0.00000 0.00003 0.00075 26 7D+2 0.00039 -0.00166 0.00036 0.00217 0.00077 27 7D-2 -0.00146 0.00045 0.00022 0.00020 -0.00073 28 2 C 1S -0.00001 -0.00001 0.00000 -0.00000 0.00000 29 2S 0.00003 0.00003 -0.00000 0.00002 -0.00001 30 2PX -0.00005 -0.00008 -0.00007 0.00001 -0.00001 31 2PY 0.00003 0.00005 0.00004 0.00014 0.00014 32 2PZ 0.00001 -0.00001 0.00001 -0.00001 -0.00002 33 3S -0.00039 -0.00014 0.00041 -0.00010 0.00018 34 3PX 0.00035 0.00041 0.00041 -0.00002 -0.00036 35 3PY -0.00037 -0.00035 -0.00010 -0.00071 -0.00080 36 3PZ -0.00009 0.00006 -0.00003 0.00008 0.00023 37 4S 0.00309 -0.00501 -0.00756 -0.00292 -0.01177 38 4PX -0.00088 -0.00060 0.00188 0.00185 -0.00082 39 4PY 0.00060 -0.00069 -0.00437 -0.00156 -0.00598 40 4PZ 0.00000 0.00042 0.00103 -0.00050 0.00030 41 5S -0.03783 -0.02438 0.01599 -0.02683 -0.06239 42 5PX 0.00852 0.01535 -0.00623 -0.00534 -0.00197 43 5PY -0.00982 -0.01141 0.00415 -0.00182 -0.01260 44 5PZ -0.00109 -0.00106 -0.00015 0.00182 0.00303 45 6D 0 0.00003 0.00002 0.00001 0.00003 0.00005 46 6D+1 -0.00002 -0.00003 -0.00009 0.00002 0.00004 47 6D-1 -0.00000 0.00000 -0.00005 0.00003 0.00005 48 6D+2 -0.00001 0.00002 -0.00008 0.00002 -0.00002 49 6D-2 0.00005 0.00003 -0.00003 0.00002 -0.00004 50 7D 0 -0.00018 0.00007 0.00013 -0.00008 -0.00018 51 7D+1 -0.00006 0.00015 0.00054 -0.00035 -0.00042 52 7D-1 -0.00011 -0.00012 0.00036 -0.00008 -0.00069 53 7D+2 0.00056 -0.00074 0.00057 0.00077 -0.00006 54 7D-2 -0.00031 0.00089 0.00037 -0.00017 0.00169 55 3 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00006 56 2S 0.00002 -0.00000 0.00001 0.00002 0.00006 57 2PX -0.00002 -0.00001 0.00000 0.00000 0.00005 58 2PY -0.00001 0.00001 -0.00001 -0.00001 0.00015 59 2PZ 0.00001 0.00001 0.00005 -0.00001 -0.00004 60 3S -0.00019 0.00013 -0.00029 -0.00031 -0.00130 61 3PX 0.00022 -0.00002 0.00010 0.00007 -0.00026 62 3PY 0.00006 -0.00003 0.00003 0.00005 -0.00114 63 3PZ -0.00008 -0.00005 -0.00027 0.00004 0.00024 64 4S -0.00149 0.00352 0.00357 -0.00184 0.00519 65 4PX -0.00003 -0.00121 -0.00056 0.00059 -0.00358 66 4PY -0.00060 0.00044 0.00286 0.00025 0.00262 67 4PZ 0.00005 0.00023 -0.00077 -0.00009 0.00085 68 5S 0.01211 0.00512 0.00257 0.01479 0.04970 69 5PX 0.00229 0.00807 -0.00051 -0.00673 -0.00114 70 5PY 0.00603 0.00879 -0.00139 -0.00090 0.00890 71 5PZ -0.00125 -0.00374 0.00093 0.00172 -0.00137 72 6D 0 0.00001 0.00001 0.00002 -0.00001 0.00002 73 6D+1 -0.00000 0.00002 -0.00001 -0.00000 0.00003 74 6D-1 -0.00001 -0.00000 0.00000 0.00000 0.00002 75 6D+2 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 76 6D-2 0.00000 -0.00001 -0.00000 -0.00002 -0.00006 77 7D 0 0.00001 -0.00003 -0.00031 0.00014 0.00007 78 7D+1 0.00019 -0.00012 0.00028 0.00009 -0.00040 79 7D-1 0.00016 -0.00016 -0.00013 0.00011 -0.00009 80 7D+2 -0.00015 0.00012 -0.00007 -0.00014 0.00078 81 7D-2 -0.00038 0.00065 0.00005 -0.00023 0.00076 82 4 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 83 2S 0.00000 0.00000 0.00001 0.00003 0.00006 84 2PX -0.00000 0.00001 -0.00004 -0.00014 -0.00019 85 2PY -0.00001 0.00001 0.00000 0.00001 0.00016 86 2PZ 0.00001 0.00001 0.00002 0.00003 0.00003 87 3S -0.00006 -0.00004 -0.00005 -0.00003 -0.00138 88 3PX -0.00001 0.00003 0.00029 0.00077 0.00168 89 3PY 0.00004 -0.00008 -0.00002 0.00009 -0.00129 90 3PZ -0.00002 -0.00004 -0.00012 -0.00019 -0.00025 91 4S 0.00296 -0.00399 -0.00549 -0.00409 -0.01042 92 4PX -0.00092 0.00176 0.00194 0.00121 0.00521 93 4PY 0.00031 -0.00068 0.00020 -0.00072 -0.00374 94 4PZ 0.00014 -0.00032 -0.00024 -0.00032 -0.00107 95 5S -0.01452 -0.01084 0.00985 -0.02433 -0.02983 96 5PX 0.00243 0.00143 -0.00065 0.00280 0.00584 97 5PY 0.00389 0.01033 0.00219 -0.00878 0.00882 98 5PZ -0.00078 -0.00130 -0.00060 0.00031 -0.00212 99 6D 0 0.00001 -0.00001 -0.00000 0.00005 0.00013 100 6D+1 0.00000 0.00001 0.00002 0.00000 0.00002 101 6D-1 0.00000 -0.00000 -0.00000 -0.00001 0.00003 102 6D+2 0.00001 -0.00000 -0.00001 -0.00003 0.00006 103 6D-2 0.00001 -0.00001 -0.00000 0.00005 0.00006 104 7D 0 -0.00016 0.00014 0.00013 -0.00017 -0.00049 105 7D+1 0.00004 -0.00012 -0.00020 0.00022 -0.00053 106 7D-1 -0.00002 0.00008 0.00007 -0.00022 -0.00070 107 7D+2 -0.00033 0.00057 0.00031 -0.00091 0.00026 108 7D-2 -0.00015 0.00001 -0.00005 0.00030 0.00210 109 5 C 1S 0.00000 0.00000 -0.00000 -0.00001 0.00137 110 2S -0.00001 -0.00001 0.00002 0.00007 0.00119 111 2PX 0.00001 0.00001 0.00000 -0.00008 -0.00071 112 2PY -0.00000 -0.00002 0.00001 0.00007 0.00004 113 2PZ 0.00001 -0.00001 0.00004 -0.00000 0.00017 114 3S 0.00017 0.00001 -0.00038 -0.00117 0.00010 115 3PX -0.00017 -0.00016 0.00014 0.00075 0.00272 116 3PY 0.00007 0.00005 -0.00002 -0.00013 -0.00024 117 3PZ -0.00004 0.00004 -0.00021 -0.00010 -0.00064 118 4S -0.00280 0.00482 0.00459 0.01104 0.01218 119 4PX 0.00036 -0.00073 -0.00093 -0.00379 0.00107 120 4PY 0.00181 -0.00240 -0.00321 -0.00767 -0.01030 121 4PZ -0.00025 0.00046 0.00021 0.00212 0.00138 122 5S 0.02258 0.00821 -0.00269 0.00978 0.02401 123 5PX -0.00615 -0.00891 -0.00372 0.01086 -0.00901 124 5PY 0.00114 0.00314 0.00354 -0.01349 -0.00331 125 5PZ 0.00068 0.00143 0.00091 -0.00047 0.00188 126 6D 0 0.00000 0.00002 0.00002 0.00010 0.00005 127 6D+1 0.00000 -0.00000 -0.00001 0.00006 0.00004 128 6D-1 0.00000 0.00002 0.00000 0.00004 0.00003 129 6D+2 0.00002 -0.00000 -0.00003 -0.00003 -0.00006 130 6D-2 0.00001 0.00000 -0.00002 -0.00009 -0.00006 131 7D 0 0.00002 -0.00022 -0.00031 -0.00066 -0.00004 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0.00000 301 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 302 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 303 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 304 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 305 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 306 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 307 17 H 1S 0.00000 -0.00013 -0.00031 -0.00045 0.00005 308 2S 0.00004 -0.00142 -0.00149 -0.00165 0.00020 309 3S 0.00058 -0.00198 -0.00252 -0.00067 -0.00014 310 4PX -0.00001 0.00002 0.00003 -0.00000 0.00001 311 4PY -0.00000 0.00000 -0.00001 -0.00001 0.00001 312 4PZ -0.00000 -0.00003 0.00001 -0.00003 0.00001 296 297 298 299 300 296 5PZ 0.00353 297 6D 0 0.00000 0.00010 298 6D+1 0.00000 -0.00000 0.00005 299 6D-1 0.00000 0.00000 -0.00000 0.00008 300 6D+2 0.00000 -0.00000 0.00000 -0.00000 0.00013 301 6D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 302 7D 0 0.00000 0.00008 -0.00000 -0.00000 -0.00000 303 7D+1 0.00000 0.00000 0.00011 -0.00000 0.00000 304 7D-1 0.00000 -0.00000 -0.00000 0.00012 0.00000 305 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00020 306 7D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 307 17 H 1S -0.00011 0.00000 -0.00000 -0.00000 -0.00000 308 2S -0.00030 0.00000 -0.00000 -0.00000 -0.00000 309 3S -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 310 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 311 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 312 4PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 301 302 303 304 305 301 6D-2 0.00030 302 7D 0 -0.00000 0.00043 303 7D+1 -0.00000 0.00000 0.00118 304 7D-1 0.00000 -0.00000 -0.00000 0.00096 305 7D+2 0.00000 0.00000 0.00000 0.00000 0.00168 306 7D-2 0.00026 -0.00000 -0.00000 0.00000 0.00000 307 17 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 308 2S -0.00000 0.00000 -0.00002 -0.00001 -0.00000 309 3S 0.00000 0.00000 -0.00003 -0.00001 -0.00002 310 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 311 4PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 312 4PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 306 307 308 309 310 306 7D-2 0.00115 307 17 H 1S -0.00000 0.07930 308 2S -0.00000 0.08095 0.16771 309 3S 0.00000 0.00528 0.01836 0.01245 310 4PX -0.00000 0.00000 0.00000 0.00000 0.00026 311 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 312 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 311 312 311 4PY 0.00027 312 4PZ -0.00000 0.00169 Gross orbital populations: 1 1 1 C 1S 1.10340 2 2S 0.88491 3 2PX 0.18786 4 2PY 0.22329 5 2PZ 0.22289 6 3S 0.77515 7 3PX 0.45734 8 3PY 0.52984 9 3PZ 0.51466 10 4S 0.27993 11 4PX 0.18456 12 4PY 0.22883 13 4PZ 0.26548 14 5S -0.22533 15 5PX 0.00712 16 5PY -0.16112 17 5PZ -0.03056 18 6D 0 0.00362 19 6D+1 0.00250 20 6D-1 0.00191 21 6D+2 0.00420 22 6D-2 0.00410 23 7D 0 0.01711 24 7D+1 0.02489 25 7D-1 0.02893 26 7D+2 0.04186 27 7D-2 0.02534 28 2 C 1S 1.10333 29 2S 0.88508 30 2PX 0.24836 31 2PY 0.22682 32 2PZ 0.17128 33 3S 0.78468 34 3PX 0.52980 35 3PY 0.50729 36 3PZ 0.40526 37 4S 0.40484 38 4PX 0.16655 39 4PY 0.21973 40 4PZ 0.29900 41 5S 0.15567 42 5PX 0.10940 43 5PY 0.00460 44 5PZ 0.01034 45 6D 0 0.00160 46 6D+1 0.00226 47 6D-1 0.00094 48 6D+2 0.00449 49 6D-2 0.00523 50 7D 0 0.00648 51 7D+1 0.02007 52 7D-1 0.01037 53 7D+2 0.01463 54 7D-2 0.03329 55 3 C 1S 1.10324 56 2S 0.88517 57 2PX 0.24699 58 2PY 0.23277 59 2PZ 0.17650 60 3S 0.77879 61 3PX 0.52354 62 3PY 0.51686 63 3PZ 0.42792 64 4S 0.38501 65 4PX 0.17424 66 4PY 0.20114 67 4PZ 0.31090 68 5S -0.00420 69 5PX 0.02132 70 5PY 0.00008 71 5PZ 0.01297 72 6D 0 0.00161 73 6D+1 0.00202 74 6D-1 0.00113 75 6D+2 0.00552 76 6D-2 0.00498 77 7D 0 0.00566 78 7D+1 0.01232 79 7D-1 0.01053 80 7D+2 0.01306 81 7D-2 0.02572 82 4 C 1S 1.10344 83 2S 0.88504 84 2PX 0.24308 85 2PY 0.24631 86 2PZ 0.14701 87 3S 0.80145 88 3PX 0.52545 89 3PY 0.54147 90 3PZ 0.36345 91 4S 0.38236 92 4PX 0.22146 93 4PY 0.16266 94 4PZ 0.26572 95 5S 0.02906 96 5PX 0.01328 97 5PY 0.00502 98 5PZ 0.00734 99 6D 0 0.00152 100 6D+1 0.00117 101 6D-1 0.00242 102 6D+2 0.00506 103 6D-2 0.00523 104 7D 0 0.00550 105 7D+1 0.00738 106 7D-1 0.02698 107 7D+2 0.02656 108 7D-2 0.01413 109 5 C 1S 1.10318 110 2S 0.88515 111 2PX 0.22544 112 2PY 0.24613 113 2PZ 0.19120 114 3S 0.76867 115 3PX 0.50261 116 3PY 0.52597 117 3PZ 0.45757 118 4S 0.40286 119 4PX 0.16669 120 4PY 0.23948 121 4PZ 0.33977 122 5S 0.14874 123 5PX 0.02622 124 5PY 0.04265 125 5PZ 0.00483 126 6D 0 0.00154 127 6D+1 0.00125 128 6D-1 0.00143 129 6D+2 0.00595 130 6D-2 0.00441 131 7D 0 0.00406 132 7D+1 0.01191 133 7D-1 0.01005 134 7D+2 0.02254 135 7D-2 0.01497 136 6 C 1S 1.10353 137 2S 0.88492 138 2PX 0.24643 139 2PY 0.22635 140 2PZ 0.15396 141 3S 0.79817 142 3PX 0.54686 143 3PY 0.50895 144 3PZ 0.38136 145 4S 0.30753 146 4PX 0.10884 147 4PY 0.05828 148 4PZ 0.19275 149 5S 0.01646 150 5PX -0.05611 151 5PY -0.07597 152 5PZ -0.01101 153 6D 0 0.00227 154 6D+1 0.00315 155 6D-1 0.00371 156 6D+2 0.00678 157 6D-2 0.00788 158 7D 0 0.01414 159 7D+1 0.03578 160 7D-1 0.03355 161 7D+2 0.04913 162 7D-2 0.04525 163 7 N 1S 1.09442 164 2S 0.89633 165 2PX 0.27250 166 2PY 0.26138 167 2PZ 0.28979 168 3S 0.85760 169 3PX 0.59656 170 3PY 0.58109 171 3PZ 0.63304 172 4S 0.61713 173 4PX 0.30657 174 4PY 0.27498 175 4PZ 0.52152 176 5S 0.00083 177 5PX 0.06375 178 5PY 0.03296 179 5PZ 0.02261 180 6D 0 0.00065 181 6D+1 0.00030 182 6D-1 0.00062 183 6D+2 0.00199 184 6D-2 0.00218 185 7D 0 0.00194 186 7D+1 0.00312 187 7D-1 0.00780 188 7D+2 0.01306 189 7D-2 0.00542 190 8 H 1S 0.25967 191 2S 0.40076 192 3S -0.02305 193 4PX 0.03111 194 4PY 0.00692 195 4PZ 0.01202 196 9 H 1S 0.26748 197 2S 0.42172 198 3S -0.03526 199 4PX 0.00927 200 4PY 0.02330 201 4PZ 0.01334 202 10 H 1S 0.27574 203 2S 0.50961 204 3S 0.04634 205 4PX 0.00677 206 4PY 0.01455 207 4PZ 0.00717 208 11 H 1S 0.27639 209 2S 0.49939 210 3S 0.03731 211 4PX 0.01854 212 4PY 0.00335 213 4PZ 0.00549 214 12 H 1S 0.27624 215 2S 0.50575 216 3S 0.04114 217 4PX 0.00803 218 4PY 0.01466 219 4PZ 0.00565 220 13 H 1S 0.27461 221 2S 0.49438 222 3S 0.03317 223 4PX 0.00677 224 4PY 0.01574 225 4PZ 0.00591 226 14 N 1S 1.09499 227 2S 0.89593 228 2PX 0.25602 229 2PY 0.25822 230 2PZ 0.24111 231 3S 0.91151 232 3PX 0.58355 233 3PY 0.56499 234 3PZ 0.54614 235 4S 0.39837 236 4PX 0.19878 237 4PY 0.02377 238 4PZ 0.26913 239 5S 0.11303 240 5PX 0.00717 241 5PY 0.09295 242 5PZ 0.02928 243 6D 0 0.00238 244 6D+1 0.00217 245 6D-1 0.00532 246 6D+2 0.00769 247 6D-2 0.00753 248 7D 0 0.02313 249 7D+1 0.03168 250 7D-1 0.05606 251 7D+2 0.09337 252 7D-2 0.07233 253 15 O 1S 1.08406 254 2S 0.90884 255 2PX 0.38756 256 2PY 0.27878 257 2PZ 0.28579 258 3S 1.04071 259 3PX 0.77129 260 3PY 0.59794 261 3PZ 0.59808 262 4S 0.94571 263 4PX 0.55858 264 4PY 0.30963 265 4PZ 0.42262 266 5S -0.14708 267 5PX 0.02528 268 5PY 0.00169 269 5PZ 0.00312 270 6D 0 0.00056 271 6D+1 0.00020 272 6D-1 0.00147 273 6D+2 0.00139 274 6D-2 0.00081 275 7D 0 0.00748 276 7D+1 0.00228 277 7D-1 0.01191 278 7D+2 0.00894 279 7D-2 0.00841 280 16 O 1S 1.08404 281 2S 0.90887 282 2PX 0.33568 283 2PY 0.29781 284 2PZ 0.32192 285 3S 1.03186 286 3PX 0.68627 287 3PY 0.62771 288 3PZ 0.65944 289 4S 0.94624 290 4PX 0.47107 291 4PY 0.39184 292 4PZ 0.51215 293 5S -0.15189 294 5PX 0.03454 295 5PY -0.01748 296 5PZ 0.00354 297 6D 0 0.00060 298 6D+1 0.00034 299 6D-1 0.00046 300 6D+2 0.00072 301 6D-2 0.00180 302 7D 0 0.00363 303 7D+1 0.00636 304 7D-1 0.00692 305 7D+2 0.00941 306 7D-2 0.01112 307 17 H 1S 0.26638 308 2S 0.48110 309 3S 0.01167 310 4PX 0.00391 311 4PY 0.00433 312 4PZ 0.01723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.742919 -1.991600 0.236234 -1.356231 0.118859 -2.358444 2 C -1.991600 8.356380 -0.199808 0.869711 -2.497648 1.021901 3 C 0.236234 -0.199808 5.695821 -0.089148 1.017272 -0.996715 4 C -1.356231 0.869711 -0.089148 5.737276 -0.373548 0.829503 5 C 0.118859 -2.497648 1.017272 -0.373548 11.207810 -3.577926 6 C -2.358444 1.021901 -0.996715 0.829503 -3.577926 10.999683 7 N 0.153306 0.086110 0.008935 0.041827 -0.090088 -0.016362 8 H 0.009895 -0.033654 0.004382 -0.000710 0.064650 -0.049210 9 H 0.005363 0.000545 0.001555 -0.002192 0.048519 -0.078907 10 H -0.001868 -0.008503 0.028749 -0.025455 0.539891 -0.184458 11 H 0.007211 0.013581 -0.057330 0.411292 -0.056377 0.031013 12 H 0.024639 -0.052750 0.437009 -0.075168 0.025111 -0.005774 13 H -0.008675 0.370518 -0.019269 0.010954 0.011768 0.000438 14 N -0.423094 0.488838 -0.059028 0.090149 -0.262271 0.169226 15 O -0.170249 0.114257 0.042713 0.002989 0.008151 -0.016733 16 O 0.123962 -0.158955 0.023868 -0.030928 0.192358 -0.087928 17 H 0.490480 -0.047523 0.000563 -0.000783 -0.021258 -0.086371 7 8 9 10 11 12 1 C 0.153306 0.009895 0.005363 -0.001868 0.007211 0.024639 2 C 0.086110 -0.033654 0.000545 -0.008503 0.013581 -0.052750 3 C 0.008935 0.004382 0.001555 0.028749 -0.057330 0.437009 4 C 0.041827 -0.000710 -0.002192 -0.025455 0.411292 -0.075168 5 C -0.090088 0.064650 0.048519 0.539891 -0.056377 0.025111 6 C -0.016362 -0.049210 -0.078907 -0.184458 0.031013 -0.005774 7 N 6.517060 0.344549 0.363901 0.002454 -0.000623 0.000155 8 H 0.344549 0.321230 -0.003862 0.000010 0.000015 -0.000003 9 H 0.363901 -0.003862 0.361169 0.004694 -0.000032 -0.000005 10 H 0.002454 0.000010 0.004694 0.510899 -0.005582 -0.000222 11 H -0.000623 0.000015 -0.000032 -0.005582 0.500812 -0.003260 12 H 0.000155 -0.000003 -0.000005 -0.000222 -0.003260 0.507566 13 H -0.000405 0.000025 0.000020 0.000049 -0.000219 -0.005545 14 N 0.014278 -0.016527 -0.003654 -0.000155 -0.000068 -0.000151 15 O -0.004080 0.000603 -0.000078 0.000013 0.000009 0.000091 16 O -0.064398 0.045890 0.003145 -0.000006 -0.000009 0.000019 17 H 0.003511 0.000128 -0.000327 -0.000319 0.000033 -0.000236 13 14 15 16 17 1 C -0.008675 -0.423094 -0.170249 0.123962 0.490480 2 C 0.370518 0.488838 0.114257 -0.158955 -0.047523 3 C -0.019269 -0.059028 0.042713 0.023868 0.000563 4 C 0.010954 0.090149 0.002989 -0.030928 -0.000783 5 C 0.011768 -0.262271 0.008151 0.192358 -0.021258 6 C 0.000438 0.169226 -0.016733 -0.087928 -0.086371 7 N -0.000405 0.014278 -0.004080 -0.064398 0.003511 8 H 0.000025 -0.016527 0.000603 0.045890 0.000128 9 H 0.000020 -0.003654 -0.000078 0.003145 -0.000327 10 H 0.000049 -0.000155 0.000013 -0.000006 -0.000319 11 H -0.000219 -0.000068 0.000009 -0.000009 0.000033 12 H -0.005545 -0.000151 0.000091 0.000019 -0.000236 13 H 0.486271 -0.010242 -0.003743 0.000531 -0.001888 14 N -0.010242 6.038746 0.468731 0.298453 -0.006628 15 O -0.003743 0.468731 7.716197 -0.043243 0.000402 16 O 0.000531 0.298453 -0.043243 7.898209 -0.016005 17 H -0.001888 -0.006628 0.000402 -0.016005 0.470853 Mulliken charges: 1 1 C 0.397292 2 C -0.331401 3 C -0.075804 4 C -0.039536 5 C -0.355274 6 C 0.407064 7 N -0.360130 8 H 0.312590 9 H 0.300146 10 H 0.139811 11 H 0.159534 12 H 0.148525 13 H 0.169411 14 N 0.213395 15 O -0.116030 16 O -0.184963 17 H 0.215371 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.612662 2 C -0.161990 3 C 0.072721 4 C 0.119998 5 C -0.215463 6 C 0.407064 7 N 0.252606 14 N 0.213395 15 O -0.116030 16 O -0.184963 Electronic spatial extent (au): = 1290.0003 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9980 Y= 3.3733 Z= 1.2571 Tot= 6.1595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0737 YY= -34.5719 ZZ= -54.3648 XY= -3.0516 XZ= -4.6398 YZ= -3.2537 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2631 YY= 9.7649 ZZ= -10.0280 XY= -3.0516 XZ= -4.6398 YZ= -3.2537 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.1995 YYY= 37.7360 ZZZ= 1.9467 XYY= 5.4452 XXY= -0.1023 XXZ= -5.3100 XZZ= -9.6622 YZZ= 0.5550 YYZ= -0.8892 XYZ= -0.1501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -834.6306 YYYY= -391.8239 ZZZZ= -90.7734 XXXY= -15.3000 XXXZ= -32.4109 YYYX= -15.8215 YYYZ= -19.1982 ZZZX= -0.2670 ZZZY= 2.7287 XXYY= -217.5847 XXZZ= -175.0875 YYZZ= -115.8218 XXYZ= -4.3113 YYXZ= -9.4749 ZZXY= 3.3169 N-N= 5.224375534837D+02 E-N=-2.181786726384D+03 KE= 4.907409708145D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.348036 29.127673 2 O -19.344081 29.127775 3 O -14.737489 22.057296 4 O -14.571038 22.046532 5 O -10.477598 15.955942 6 O -10.449507 15.956114 7 O -10.402438 15.953945 8 O -10.386360 15.952486 9 O -10.382379 15.950863 10 O -10.370595 15.952006 11 O -1.424001 2.598794 12 O -1.255967 2.869257 13 O -1.179557 1.941074 14 O -1.064302 1.583540 15 O -0.998546 1.686265 16 O -0.953234 1.727936 17 O -0.879318 1.919170 18 O -0.829672 1.496269 19 O -0.816844 2.015830 20 O -0.756577 1.572536 21 O -0.754960 1.469875 22 O -0.734734 2.149064 23 O -0.722599 1.657061 24 O -0.702475 2.372823 25 O -0.686712 1.601294 26 O -0.653947 1.482622 27 O -0.643921 1.558071 28 O -0.633090 1.329201 29 O -0.595890 1.412291 30 O -0.575197 1.479527 31 O -0.555781 1.414217 32 O -0.530042 1.204423 33 O -0.500890 2.455981 34 O -0.490464 2.354749 35 O -0.485919 2.595457 36 O -0.442046 1.342529 37 V -0.300784 1.521067 38 V -0.251795 2.678794 39 V -0.200630 1.459676 40 V -0.152187 0.572087 41 V -0.135647 1.419258 42 V -0.131517 0.752509 43 V -0.117195 0.740275 44 V -0.098519 0.524991 45 V -0.092024 0.409845 46 V -0.087399 0.451770 47 V -0.084053 0.489633 48 V -0.074199 0.828255 49 V -0.060164 0.540565 50 V -0.055312 0.902636 51 V -0.047023 0.479189 52 V -0.040945 0.847683 53 V -0.031033 0.535490 54 V -0.023810 0.802393 55 V -0.015448 0.511385 56 V -0.007358 0.521607 57 V -0.001010 0.577712 58 V 0.004545 0.545752 59 V 0.008212 0.747528 60 V 0.011555 1.082385 61 V 0.017853 0.938986 62 V 0.021101 0.803132 63 V 0.033053 0.932461 64 V 0.038724 0.665525 65 V 0.043350 0.496857 66 V 0.051228 0.606948 67 V 0.054838 0.481537 68 V 0.055046 0.732449 69 V 0.059400 0.583120 70 V 0.069349 1.035208 71 V 0.076089 0.636835 72 V 0.080818 0.969045 73 V 0.087603 1.224298 74 V 0.090114 0.706773 75 V 0.098867 0.803537 76 V 0.102629 0.858585 77 V 0.104710 0.736265 78 V 0.111229 0.966502 79 V 0.128576 0.593039 80 V 0.134345 1.272752 81 V 0.135894 0.763910 82 V 0.147840 1.214008 83 V 0.156866 0.813830 84 V 0.163111 0.934520 85 V 0.166228 0.822380 86 V 0.170156 0.877198 87 V 0.181879 1.141761 88 V 0.197139 1.555536 89 V 0.200895 0.851480 90 V 0.211709 1.261755 91 V 0.216268 1.020615 92 V 0.220015 2.035513 93 V 0.255422 1.219186 94 V 0.268782 1.496424 95 V 0.283268 1.336088 96 V 0.297786 1.490443 97 V 0.305467 1.367774 98 V 0.309955 1.428728 99 V 0.325306 1.354207 100 V 0.338970 1.323206 101 V 0.343928 1.481792 102 V 0.348592 1.807305 103 V 0.355326 1.486157 104 V 0.371875 1.279325 105 V 0.372114 1.326647 106 V 0.390010 1.451845 107 V 0.405599 1.356100 108 V 0.417249 1.435111 109 V 0.433153 1.578783 110 V 0.440348 1.581638 111 V 0.449374 1.534287 112 V 0.465481 1.638866 113 V 0.472703 1.634447 114 V 0.481081 1.557865 115 V 0.488295 1.638902 116 V 0.499839 1.780275 117 V 0.508026 1.669158 118 V 0.524944 1.853903 119 V 0.526247 1.651802 120 V 0.531378 1.799620 121 V 0.555142 1.664361 122 V 0.568661 1.668410 123 V 0.580932 1.778841 124 V 0.596271 1.885815 125 V 0.601495 1.700752 126 V 0.610871 1.829896 127 V 0.619403 1.668415 128 V 0.630875 1.842741 129 V 0.643274 1.963898 130 V 0.648186 1.877492 131 V 0.659511 1.766657 132 V 0.666008 1.978141 133 V 0.695252 1.835258 134 V 0.706573 1.789823 135 V 0.726630 1.712315 136 V 0.747167 1.869905 137 V 0.751416 1.836958 138 V 0.763012 2.021091 139 V 0.818036 1.778119 140 V 0.831461 1.846545 141 V 0.851244 2.032017 142 V 0.863968 1.925815 143 V 0.884948 1.982419 144 V 0.923883 2.044794 145 V 0.924602 2.078110 146 V 0.935300 2.260480 147 V 0.958644 2.016540 148 V 0.965339 2.192129 149 V 0.984533 2.058685 150 V 0.987775 2.169074 151 V 1.003486 2.244026 152 V 1.014862 2.348416 153 V 1.026323 2.173620 154 V 1.055379 2.291786 155 V 1.062567 2.378845 156 V 1.068655 2.305448 157 V 1.070895 2.179215 158 V 1.104086 2.348724 159 V 1.116481 2.366567 160 V 1.124116 2.414069 161 V 1.135018 2.488714 162 V 1.141516 2.439115 163 V 1.148810 2.447311 164 V 1.173205 2.465007 165 V 1.210478 2.575271 166 V 1.246363 2.749023 167 V 1.257371 2.645321 168 V 1.273971 2.468638 169 V 1.299315 2.599792 170 V 1.313564 2.529413 171 V 1.336335 2.510367 172 V 1.352047 2.505694 173 V 1.365055 2.585553 174 V 1.376707 2.348431 175 V 1.389647 2.753657 176 V 1.422525 2.765810 177 V 1.440769 2.906960 178 V 1.451287 2.853903 179 V 1.477344 3.281789 180 V 1.498544 3.018383 181 V 1.528147 2.671694 182 V 1.547212 3.136350 183 V 1.557875 2.971869 184 V 1.565567 3.872335 185 V 1.610494 3.138171 186 V 1.632328 2.734742 187 V 1.647727 3.119015 188 V 1.676235 2.764103 189 V 1.735387 3.317700 190 V 1.741231 3.326372 191 V 1.745650 3.043650 192 V 1.797109 2.819846 193 V 1.809859 3.251959 194 V 1.861895 3.080376 195 V 1.883059 3.076750 196 V 1.929070 3.301436 197 V 1.959229 3.238590 198 V 1.984018 3.237511 199 V 2.029805 3.631081 200 V 2.080406 3.842773 201 V 2.098322 3.479189 202 V 2.117080 3.481765 203 V 2.171933 4.132821 204 V 2.192269 4.095624 205 V 2.229168 4.106353 206 V 2.355178 4.173308 207 V 2.375532 4.337516 208 V 2.409038 4.737440 209 V 2.421166 4.624293 210 V 2.434149 4.187682 211 V 2.447126 4.104979 212 V 2.454551 4.260100 213 V 2.510565 4.133249 214 V 2.518325 4.689690 215 V 2.563276 4.731807 216 V 2.576011 4.196289 217 V 2.585375 4.125730 218 V 2.610423 4.431150 219 V 2.629231 5.563820 220 V 2.647920 4.897988 221 V 2.669732 5.948867 222 V 2.675774 5.182717 223 V 2.695484 4.761733 224 V 2.734250 5.794717 225 V 2.769316 5.389186 226 V 2.855277 6.177510 227 V 2.898872 5.756240 228 V 2.917189 4.998515 229 V 2.966551 5.330480 230 V 2.992883 5.172434 231 V 3.013735 5.088573 232 V 3.047316 5.215002 233 V 3.067457 5.166935 234 V 3.078766 5.809151 235 V 3.101133 5.619473 236 V 3.122396 5.915618 237 V 3.150192 5.211082 238 V 3.206591 5.793925 239 V 3.229416 6.613284 240 V 3.251675 5.389368 241 V 3.278700 6.216406 242 V 3.282318 6.135976 243 V 3.308823 5.779628 244 V 3.314093 5.368756 245 V 3.360987 5.714186 246 V 3.370263 6.050953 247 V 3.416727 5.386826 248 V 3.425956 5.745655 249 V 3.432553 5.932396 250 V 3.444906 5.894493 251 V 3.462036 6.432216 252 V 3.481560 5.690822 253 V 3.519128 6.395839 254 V 3.524794 6.284917 255 V 3.572351 5.923315 256 V 3.585498 6.159610 257 V 3.607755 6.346932 258 V 3.629090 6.304789 259 V 3.638425 6.478434 260 V 3.654098 6.339228 261 V 3.716465 6.468523 262 V 3.731694 7.933235 263 V 3.745031 6.424862 264 V 3.748910 5.998338 265 V 3.820767 5.901021 266 V 3.898897 6.814101 267 V 4.021801 6.860673 268 V 4.169253 7.285577 269 V 4.212976 10.268037 270 V 4.332725 7.869510 271 V 4.387348 7.940638 272 V 4.450071 7.615246 273 V 4.553263 7.677175 274 V 4.640500 7.593302 275 V 4.665163 7.759617 276 V 4.676099 7.765815 277 V 4.722254 8.754441 278 V 4.749233 7.911258 279 V 4.801745 8.249243 280 V 4.803742 7.922208 281 V 4.835454 9.619369 282 V 4.874684 11.523257 283 V 4.899467 11.138179 284 V 4.934964 8.699573 285 V 4.965216 9.528558 286 V 4.998263 8.136563 287 V 5.138206 10.415367 288 V 5.229018 7.955088 289 V 5.275177 9.822247 290 V 5.386983 9.573748 291 V 5.772146 11.926869 292 V 6.162795 12.104453 293 V 6.560335 10.177177 294 V 6.608941 10.224297 295 V 6.645093 10.270336 296 V 6.662213 10.299505 297 V 6.765362 10.387557 298 V 6.798164 10.425697 299 V 6.867988 10.530908 300 V 6.998054 10.592333 301 V 7.088157 10.780937 302 V 7.102864 10.890915 303 V 23.509191 60.295187 304 V 23.683574 60.314811 305 V 23.726097 60.355767 306 V 23.834098 60.381658 307 V 23.919647 60.418821 308 V 24.068799 60.517997 309 V 35.351783 89.030564 310 V 35.479083 89.028787 311 V 49.755785 123.697954 312 V 49.838796 123.668092 Total kinetic energy from orbitals= 4.907409708145D+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: C6H7O2N2(+1) ortho-nitration arenium aniline Storage needed: 293400 in NPA, 390628 in NBO (********** available) GSVD: LWork= 46152 too small for GESVD, short by 54810 words or 54810 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99893 -10.31904 2 C 1 S Val( 2S) 1.00016 -0.46572 3 C 1 S Ryd( 3S) 0.00200 1.01802 4 C 1 S Ryd( 4S) 0.00029 1.26133 5 C 1 S Ryd( 5S) 0.00001 22.38510 6 C 1 px Val( 2p) 0.90943 -0.32256 7 C 1 px Ryd( 4p) 0.00490 0.57393 8 C 1 px Ryd( 3p) 0.00030 0.42165 9 C 1 px Ryd( 5p) 0.00010 3.05124 10 C 1 py Val( 2p) 1.07996 -0.33174 11 C 1 py Ryd( 4p) 0.00643 0.71467 12 C 1 py Ryd( 3p) 0.00030 0.41619 13 C 1 py Ryd( 5p) 0.00018 2.92355 14 C 1 pz Val( 2p) 1.15598 -0.34563 15 C 1 pz Ryd( 4p) 0.00141 0.52684 16 C 1 pz Ryd( 3p) 0.00031 0.29971 17 C 1 pz Ryd( 5p) 0.00009 2.84144 18 C 1 dxy Ryd( 3d) 0.00100 1.51914 19 C 1 dxy Ryd( 4d) 0.00025 3.37214 20 C 1 dxz Ryd( 3d) 0.00128 1.24556 21 C 1 dxz Ryd( 4d) 0.00021 3.14157 22 C 1 dyz Ryd( 3d) 0.00095 1.27253 23 C 1 dyz Ryd( 4d) 0.00010 3.05176 24 C 1 dx2y2 Ryd( 3d) 0.00130 1.54595 25 C 1 dx2y2 Ryd( 4d) 0.00055 3.27670 26 C 1 dz2 Ryd( 3d) 0.00180 1.44089 27 C 1 dz2 Ryd( 4d) 0.00011 3.29752 28 C 2 S Cor( 1S) 1.99909 -10.24101 29 C 2 S Val( 2S) 0.96643 -0.38438 30 C 2 S Ryd( 3S) 0.00169 0.81987 31 C 2 S Ryd( 4S) 0.00026 1.16526 32 C 2 S Ryd( 5S) 0.00001 21.45595 33 C 2 px Val( 2p) 1.07952 -0.25642 34 C 2 px Ryd( 4p) 0.00463 0.77977 35 C 2 px Ryd( 3p) 0.00040 0.36930 36 C 2 px Ryd( 5p) 0.00014 3.27437 37 C 2 py Val( 2p) 1.10290 -0.25231 38 C 2 py Ryd( 4p) 0.00513 0.79762 39 C 2 py Ryd( 3p) 0.00036 0.28793 40 C 2 py Ryd( 5p) 0.00010 3.21605 41 C 2 pz Val( 2p) 0.92042 -0.30315 42 C 2 pz Ryd( 4p) 0.00251 0.39260 43 C 2 pz Ryd( 3p) 0.00021 0.34369 44 C 2 pz Ryd( 5p) 0.00004 2.60489 45 C 2 dxy Ryd( 3d) 0.00075 1.60134 46 C 2 dxy Ryd( 4d) 0.00062 3.42890 47 C 2 dxz Ryd( 3d) 0.00075 1.29174 48 C 2 dxz Ryd( 4d) 0.00015 3.09827 49 C 2 dyz Ryd( 3d) 0.00040 1.14626 50 C 2 dyz Ryd( 4d) 0.00015 3.03522 51 C 2 dx2y2 Ryd( 3d) 0.00089 1.86719 52 C 2 dx2y2 Ryd( 4d) 0.00033 3.45512 53 C 2 dz2 Ryd( 3d) 0.00144 1.37890 54 C 2 dz2 Ryd( 4d) 0.00010 3.15109 55 C 3 S Cor( 1S) 1.99908 -10.22390 56 C 3 S Val( 2S) 0.96485 -0.36626 57 C 3 S Ryd( 4S) 0.00134 0.88501 58 C 3 S Ryd( 3S) 0.00010 0.75917 59 C 3 S Ryd( 5S) 0.00001 21.41926 60 C 3 px Val( 2p) 1.11620 -0.25744 61 C 3 px Ryd( 4p) 0.00508 0.77974 62 C 3 px Ryd( 3p) 0.00038 0.30483 63 C 3 px Ryd( 5p) 0.00015 3.17354 64 C 3 py Val( 2p) 1.13720 -0.25052 65 C 3 py Ryd( 4p) 0.00625 0.82737 66 C 3 py Ryd( 3p) 0.00025 0.29460 67 C 3 py Ryd( 5p) 0.00008 3.17553 68 C 3 pz Val( 2p) 0.98114 -0.29521 69 C 3 pz Ryd( 4p) 0.00087 0.39951 70 C 3 pz Ryd( 3p) 0.00018 0.22892 71 C 3 pz Ryd( 5p) 0.00006 2.58329 72 C 3 dxy Ryd( 3d) 0.00069 1.84489 73 C 3 dxy Ryd( 4d) 0.00063 3.30250 74 C 3 dxz Ryd( 3d) 0.00068 1.43530 75 C 3 dxz Ryd( 4d) 0.00012 2.89789 76 C 3 dyz Ryd( 3d) 0.00054 1.29287 77 C 3 dyz Ryd( 4d) 0.00005 2.80719 78 C 3 dx2y2 Ryd( 3d) 0.00094 1.95690 79 C 3 dx2y2 Ryd( 4d) 0.00043 3.27800 80 C 3 dz2 Ryd( 3d) 0.00114 1.53849 81 C 3 dz2 Ryd( 4d) 0.00009 2.99677 82 C 4 S Cor( 1S) 1.99917 -10.25690 83 C 4 S Val( 2S) 0.97813 -0.39311 84 C 4 S Ryd( 3S) 0.00087 1.24998 85 C 4 S Ryd( 4S) 0.00011 1.82725 86 C 4 S Ryd( 5S) 0.00001 20.02440 87 C 4 px Val( 2p) 1.15822 -0.26201 88 C 4 px Ryd( 4p) 0.00676 0.85605 89 C 4 px Ryd( 3p) 0.00024 0.26881 90 C 4 px Ryd( 5p) 0.00004 3.21068 91 C 4 py Val( 2p) 1.03779 -0.24420 92 C 4 py Ryd( 4p) 0.00379 0.64537 93 C 4 py Ryd( 3p) 0.00037 0.44254 94 C 4 py Ryd( 5p) 0.00015 3.21302 95 C 4 pz Val( 2p) 0.81925 -0.30444 96 C 4 pz Ryd( 4p) 0.00082 0.39341 97 C 4 pz Ryd( 3p) 0.00014 0.30466 98 C 4 pz Ryd( 5p) 0.00003 2.48771 99 C 4 dxy Ryd( 3d) 0.00093 1.77487 100 C 4 dxy Ryd( 4d) 0.00039 3.30801 101 C 4 dxz Ryd( 3d) 0.00077 1.16264 102 C 4 dxz Ryd( 4d) 0.00007 2.88028 103 C 4 dyz Ryd( 3d) 0.00048 1.26942 104 C 4 dyz Ryd( 4d) 0.00013 2.94230 105 C 4 dx2y2 Ryd( 3d) 0.00099 1.91352 106 C 4 dx2y2 Ryd( 4d) 0.00067 3.38541 107 C 4 dz2 Ryd( 3d) 0.00113 1.48326 108 C 4 dz2 Ryd( 4d) 0.00005 3.04086 109 C 5 S Cor( 1S) 1.99902 -10.23596 110 C 5 S Val( 2S) 0.95329 -0.37816 111 C 5 S Ryd( 4S) 0.00194 0.83387 112 C 5 S Ryd( 3S) 0.00008 0.71356 113 C 5 S Ryd( 5S) 0.00001 21.59573 114 C 5 px Val( 2p) 1.05770 -0.27022 115 C 5 px Ryd( 4p) 0.00412 0.76493 116 C 5 px Ryd( 3p) 0.00035 0.35031 117 C 5 px Ryd( 5p) 0.00015 3.01919 118 C 5 py Val( 2p) 1.18707 -0.28238 119 C 5 py Ryd( 4p) 0.00632 0.95856 120 C 5 py Ryd( 3p) 0.00025 0.24427 121 C 5 py Ryd( 5p) 0.00010 3.20529 122 C 5 pz Val( 2p) 1.06276 -0.31594 123 C 5 pz Ryd( 4p) 0.00119 0.41420 124 C 5 pz Ryd( 3p) 0.00020 0.16135 125 C 5 pz Ryd( 5p) 0.00005 2.63040 126 C 5 dxy Ryd( 3d) 0.00067 1.89388 127 C 5 dxy Ryd( 4d) 0.00055 3.40662 128 C 5 dxz Ryd( 3d) 0.00053 1.24271 129 C 5 dxz Ryd( 4d) 0.00009 3.01880 130 C 5 dyz Ryd( 3d) 0.00074 1.11454 131 C 5 dyz Ryd( 4d) 0.00009 2.94574 132 C 5 dx2y2 Ryd( 3d) 0.00100 1.73770 133 C 5 dx2y2 Ryd( 4d) 0.00052 3.38307 134 C 5 dz2 Ryd( 3d) 0.00135 1.48416 135 C 5 dz2 Ryd( 4d) 0.00004 3.12949 136 C 6 S Cor( 1S) 1.99914 -10.33937 137 C 6 S Val( 2S) 0.85887 -0.38710 138 C 6 S Ryd( 3S) 0.00220 0.71615 139 C 6 S Ryd( 4S) 0.00017 3.77455 140 C 6 S Ryd( 5S) 0.00002 18.46089 141 C 6 px Val( 2p) 1.02535 -0.29020 142 C 6 px Ryd( 4p) 0.00542 0.95882 143 C 6 px Ryd( 3p) 0.00040 0.46743 144 C 6 px Ryd( 5p) 0.00012 2.78727 145 C 6 py Val( 2p) 0.92512 -0.27505 146 C 6 py Ryd( 4p) 0.00723 0.84666 147 C 6 py Ryd( 3p) 0.00054 0.56838 148 C 6 py Ryd( 5p) 0.00012 2.80689 149 C 6 pz Val( 2p) 0.81485 -0.33905 150 C 6 pz Ryd( 4p) 0.00096 0.48324 151 C 6 pz Ryd( 3p) 0.00040 0.38667 152 C 6 pz Ryd( 5p) 0.00005 2.40084 153 C 6 dxy Ryd( 3d) 0.00064 1.91915 154 C 6 dxy Ryd( 4d) 0.00103 3.32104 155 C 6 dxz Ryd( 3d) 0.00086 1.61281 156 C 6 dxz Ryd( 4d) 0.00024 2.75719 157 C 6 dyz Ryd( 3d) 0.00068 1.58854 158 C 6 dyz Ryd( 4d) 0.00037 2.74947 159 C 6 dx2y2 Ryd( 3d) 0.00057 2.02984 160 C 6 dx2y2 Ryd( 4d) 0.00092 3.38869 161 C 6 dz2 Ryd( 3d) 0.00092 1.71177 162 C 6 dz2 Ryd( 4d) 0.00028 2.84720 163 N 7 S Cor( 1S) 1.99929 -14.38871 164 N 7 S Val( 2S) 1.29619 -0.78254 165 N 7 S Ryd( 3S) 0.00045 0.91447 166 N 7 S Ryd( 4S) 0.00010 1.00855 167 N 7 S Ryd( 5S) 0.00000 35.11973 168 N 7 px Val( 2p) 1.42596 -0.46683 169 N 7 px Ryd( 4p) 0.00266 0.69659 170 N 7 px Ryd( 3p) 0.00020 0.51145 171 N 7 px Ryd( 5p) 0.00004 4.36130 172 N 7 py Val( 2p) 1.36270 -0.47096 173 N 7 py Ryd( 4p) 0.00196 0.51507 174 N 7 py Ryd( 3p) 0.00028 0.41042 175 N 7 py Ryd( 5p) 0.00007 4.43046 176 N 7 pz Val( 2p) 1.52185 -0.47327 177 N 7 pz Ryd( 3p) 0.00269 0.33004 178 N 7 pz Ryd( 4p) 0.00015 0.46366 179 N 7 pz Ryd( 5p) 0.00002 3.67975 180 N 7 dxy Ryd( 3d) 0.00276 1.54247 181 N 7 dxy Ryd( 4d) 0.00006 4.78003 182 N 7 dxz Ryd( 3d) 0.00082 1.07910 183 N 7 dxz Ryd( 4d) 0.00002 4.50163 184 N 7 dyz Ryd( 3d) 0.00114 1.18289 185 N 7 dyz Ryd( 4d) 0.00004 4.58574 186 N 7 dx2y2 Ryd( 3d) 0.00168 1.51399 187 N 7 dx2y2 Ryd( 4d) 0.00016 4.82910 188 N 7 dz2 Ryd( 3d) 0.00200 1.29997 189 N 7 dz2 Ryd( 4d) 0.00002 4.60191 190 H 8 S Val( 1S) 0.55006 -0.10322 191 H 8 S Ryd( 2S) 0.00180 1.18582 192 H 8 S Ryd( 3S) 0.00014 1.59589 193 H 8 px Ryd( 2p) 0.00035 2.65714 194 H 8 py Ryd( 2p) 0.00020 2.29636 195 H 8 pz Ryd( 2p) 0.00045 1.77779 196 H 9 S Val( 1S) 0.57336 -0.12020 197 H 9 S Ryd( 2S) 0.00078 1.24195 198 H 9 S Ryd( 3S) 0.00019 1.48922 199 H 9 px Ryd( 2p) 0.00022 2.28159 200 H 9 py Ryd( 2p) 0.00027 2.49587 201 H 9 pz Ryd( 2p) 0.00050 1.79950 202 H 10 S Val( 1S) 0.75365 -0.14030 203 H 10 S Ryd( 2S) 0.00074 1.07736 204 H 10 S Ryd( 3S) 0.00014 1.57602 205 H 10 px Ryd( 2p) 0.00015 2.41994 206 H 10 py Ryd( 2p) 0.00033 2.63349 207 H 10 pz Ryd( 2p) 0.00025 1.84812 208 H 11 S Val( 1S) 0.75702 -0.12472 209 H 11 S Ryd( 2S) 0.00023 1.03552 210 H 11 S Ryd( 3S) 0.00016 1.70139 211 H 11 px Ryd( 2p) 0.00037 2.64110 212 H 11 py Ryd( 2p) 0.00005 2.37692 213 H 11 pz Ryd( 2p) 0.00017 1.80036 214 H 12 S Val( 1S) 0.74845 -0.10973 215 H 12 S Ryd( 2S) 0.00033 1.01332 216 H 12 S Ryd( 3S) 0.00016 1.69618 217 H 12 px Ryd( 2p) 0.00014 2.46286 218 H 12 py Ryd( 2p) 0.00030 2.61563 219 H 12 pz Ryd( 2p) 0.00019 1.80323 220 H 13 S Val( 1S) 0.74228 -0.11266 221 H 13 S Ryd( 2S) 0.00071 1.11008 222 H 13 S Ryd( 3S) 0.00014 1.54153 223 H 13 px Ryd( 2p) 0.00011 2.43631 224 H 13 py Ryd( 2p) 0.00036 2.65934 225 H 13 pz Ryd( 2p) 0.00021 1.85780 226 N 14 S Cor( 1S) 1.99955 -14.59694 227 N 14 S Val( 2S) 1.09531 -0.71822 228 N 14 S Ryd( 4S) 0.00713 0.96778 229 N 14 S Ryd( 3S) 0.00040 0.73087 230 N 14 S Ryd( 5S) 0.00001 34.97372 231 N 14 px Val( 2p) 1.16491 -0.48022 232 N 14 px Ryd( 4p) 0.00995 0.75368 233 N 14 px Ryd( 3p) 0.00139 0.49785 234 N 14 px Ryd( 5p) 0.00003 3.90955 235 N 14 py Val( 2p) 1.02030 -0.45375 236 N 14 py Ryd( 4p) 0.01670 0.78568 237 N 14 py Ryd( 3p) 0.00025 0.39583 238 N 14 py Ryd( 5p) 0.00004 4.30565 239 N 14 pz Val( 2p) 1.14570 -0.49551 240 N 14 pz Ryd( 4p) 0.00498 0.60211 241 N 14 pz Ryd( 3p) 0.00053 0.43442 242 N 14 pz Ryd( 5p) 0.00004 3.64384 243 N 14 dxy Ryd( 3d) 0.00384 2.19201 244 N 14 dxy Ryd( 4d) 0.00011 4.62309 245 N 14 dxz Ryd( 3d) 0.00120 1.72087 246 N 14 dxz Ryd( 4d) 0.00006 4.36230 247 N 14 dyz Ryd( 3d) 0.00375 1.92034 248 N 14 dyz Ryd( 4d) 0.00009 4.37689 249 N 14 dx2y2 Ryd( 3d) 0.00405 2.14755 250 N 14 dx2y2 Ryd( 4d) 0.00006 4.63698 251 N 14 dz2 Ryd( 3d) 0.00184 1.78559 252 N 14 dz2 Ryd( 4d) 0.00008 4.35680 253 O 15 S Cor( 1S) 1.99977 -19.12358 254 O 15 S Val( 2S) 1.73854 -1.08443 255 O 15 S Ryd( 3S) 0.00179 1.18406 256 O 15 S Ryd( 4S) 0.00019 1.74991 257 O 15 S Ryd( 5S) 0.00000 49.15767 258 O 15 px Val( 2p) 1.79167 -0.47104 259 O 15 px Ryd( 3p) 0.00299 0.61153 260 O 15 px Ryd( 4p) 0.00011 0.86463 261 O 15 px Ryd( 5p) 0.00001 4.85452 262 O 15 py Val( 2p) 1.34806 -0.45002 263 O 15 py Ryd( 3p) 0.00160 0.57686 264 O 15 py Ryd( 4p) 0.00014 0.76928 265 O 15 py Ryd( 5p) 0.00007 5.09611 266 O 15 pz Val( 2p) 1.37629 -0.45715 267 O 15 pz Ryd( 3p) 0.00141 0.52869 268 O 15 pz Ryd( 4p) 0.00012 0.73435 269 O 15 pz Ryd( 5p) 0.00002 4.80200 270 O 15 dxy Ryd( 3d) 0.00352 1.78232 271 O 15 dxy Ryd( 4d) 0.00004 6.76333 272 O 15 dxz Ryd( 3d) 0.00113 1.54297 273 O 15 dxz Ryd( 4d) 0.00001 6.57534 274 O 15 dyz Ryd( 3d) 0.00387 1.83565 275 O 15 dyz Ryd( 4d) 0.00002 6.74372 276 O 15 dx2y2 Ryd( 3d) 0.00390 1.84256 277 O 15 dx2y2 Ryd( 4d) 0.00003 6.75698 278 O 15 dz2 Ryd( 3d) 0.00249 1.61232 279 O 15 dz2 Ryd( 4d) 0.00002 6.61480 280 O 16 S Cor( 1S) 1.99977 -19.13061 281 O 16 S Val( 2S) 1.74660 -1.08981 282 O 16 S Ryd( 3S) 0.00126 1.21078 283 O 16 S Ryd( 4S) 0.00027 1.69203 284 O 16 S Ryd( 5S) 0.00000 49.29830 285 O 16 px Val( 2p) 1.60084 -0.46643 286 O 16 px Ryd( 3p) 0.00214 0.60414 287 O 16 px Ryd( 4p) 0.00014 0.67665 288 O 16 px Ryd( 5p) 0.00003 5.00147 289 O 16 py Val( 2p) 1.45093 -0.46227 290 O 16 py Ryd( 3p) 0.00219 0.65103 291 O 16 py Ryd( 4p) 0.00026 0.79691 292 O 16 py Ryd( 5p) 0.00004 5.05989 293 O 16 pz Val( 2p) 1.54840 -0.47000 294 O 16 pz Ryd( 3p) 0.00211 0.49921 295 O 16 pz Ryd( 4p) 0.00024 0.70070 296 O 16 pz Ryd( 5p) 0.00001 4.80117 297 O 16 dxy Ryd( 3d) 0.00397 1.92392 298 O 16 dxy Ryd( 4d) 0.00003 6.82249 299 O 16 dxz Ryd( 3d) 0.00247 1.55108 300 O 16 dxz Ryd( 4d) 0.00002 6.61130 301 O 16 dyz Ryd( 3d) 0.00204 1.62292 302 O 16 dyz Ryd( 4d) 0.00003 6.65872 303 O 16 dx2y2 Ryd( 3d) 0.00424 1.80122 304 O 16 dx2y2 Ryd( 4d) 0.00005 6.81582 305 O 16 dz2 Ryd( 3d) 0.00136 1.60439 306 O 16 dz2 Ryd( 4d) 0.00001 6.62470 307 H 17 S Val( 1S) 0.69479 -0.17138 308 H 17 S Ryd( 2S) 0.00115 0.73785 309 H 17 S Ryd( 3S) 0.00007 1.80036 310 H 17 px Ryd( 2p) 0.00011 2.16032 311 H 17 py Ryd( 2p) 0.00015 2.10459 312 H 17 pz Ryd( 2p) 0.00035 2.68835 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 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 N 7 Population inversion found on atom N 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.16831 1.99893 4.14553 0.02386 6.16831 C 2 -0.08941 1.99909 4.06927 0.02106 6.08941 C 3 -0.21853 1.99908 4.19939 0.02006 6.21853 C 4 -0.01150 1.99917 3.99339 0.01894 6.01150 C 5 -0.28017 1.99902 4.26082 0.02033 6.28017 C 6 0.35251 1.99914 3.62420 0.02416 5.64749 N 7 -0.62332 1.99929 5.60669 0.01734 7.62332 H 8 0.44699 0.00000 0.55006 0.00295 0.55301 H 9 0.42467 0.00000 0.57336 0.00197 0.57533 H 10 0.24474 0.00000 0.75365 0.00161 0.75526 H 11 0.24199 0.00000 0.75702 0.00099 0.75801 H 12 0.25043 0.00000 0.74845 0.00112 0.74957 H 13 0.25619 0.00000 0.74228 0.00153 0.74381 N 14 0.51767 1.99955 4.42622 0.05656 6.48233 O 15 -0.27782 1.99977 6.25455 0.02350 8.27782 O 16 -0.36949 1.99977 6.34678 0.02293 8.36949 H 17 0.30337 0.00000 0.69479 0.00183 0.69663 ======================================================================= * Total * 1.00000 19.99281 51.74645 0.26074 72.00000 Natural Population -------------------------------------------------------- Core 19.99281 ( 99.9641% of 20) Valence 51.74645 ( 99.5124% of 52) Natural Minimal Basis 71.73926 ( 99.6379% of 72) Natural Rydberg Basis 0.26074 ( 0.3621% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.00)2p( 3.15)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.97)2p( 3.10)4p( 0.01) C 3 [core]2S( 0.96)2p( 3.23)4p( 0.01) C 4 [core]2S( 0.98)2p( 3.02)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.31)4p( 0.01) C 6 [core]2S( 0.86)2p( 2.77)4p( 0.01) N 7 [core]2S( 1.30)2p( 4.31)3d( 0.01) H 8 1S( 0.55) H 9 1S( 0.57) H 10 1S( 0.75) H 11 1S( 0.76) H 12 1S( 0.75) H 13 1S( 0.74) N 14 [core]2S( 1.10)2p( 3.33)4S( 0.01)3d( 0.01)4p( 0.03) O 15 [core]2S( 1.74)2p( 4.52)3p( 0.01)3d( 0.01) O 16 [core]2S( 1.75)2p( 4.60)3p( 0.01)3d( 0.01) H 17 1S( 0.69) 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 68.25551 3.74449 10 20 0 6 8 6 0.77 2(2) 1.90 68.25551 3.74449 10 20 0 6 8 6 0.77 3(1) 1.80 69.54989 2.45011 10 20 0 6 2 4 0.59 4(2) 1.80 69.54989 2.45011 10 20 0 6 2 4 0.59 5(1) 1.70 70.19472 1.80528 10 21 0 5 1 4 0.50 6(2) 1.70 70.13879 1.86121 10 21 0 5 1 4 0.60 7(3) 1.70 70.19472 1.80528 10 21 0 5 1 4 0.50 8(1) 1.60 70.19472 1.80528 10 21 0 5 1 4 0.50 9(2) 1.60 70.13879 1.86121 10 21 0 5 1 4 0.60 10(3) 1.60 70.19472 1.80528 10 21 0 5 1 4 0.50 11(1) 1.50 69.23522 2.76478 10 20 0 6 1 5 0.76 12(2) 1.50 69.74059 2.25941 10 20 0 6 1 4 0.50 13(3) 1.50 69.68466 2.31534 10 20 0 6 1 4 0.60 14(4) 1.50 69.74059 2.25941 10 20 0 6 1 4 0.50 15(1) 1.70 70.19472 1.80528 10 21 0 5 1 4 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 19.99282 ( 99.964% of 20) Valence Lewis 50.20191 ( 96.542% of 52) ================== ============================ Total Lewis 70.19472 ( 97.493% of 72) ----------------------------------------------------- Valence non-Lewis 1.64701 ( 2.288% of 72) Rydberg non-Lewis 0.15827 ( 0.220% of 72) ================== ============================ Total non-Lewis 1.80528 ( 2.507% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97648) BD ( 1) C 1 - C 2 ( 53.49%) 0.7314* C 1 s( 31.87%)p 2.14( 68.06%)d 0.00( 0.07%) -0.0000 0.5643 0.0161 -0.0035 -0.0001 0.4438 0.0128 -0.0042 -0.0010 -0.6842 0.0137 0.0044 0.0017 -0.1223 -0.0115 0.0029 -0.0019 -0.0176 -0.0051 -0.0090 0.0022 0.0040 0.0019 -0.0088 -0.0024 -0.0130 0.0016 ( 46.51%) 0.6819* C 2 s( 30.68%)p 2.25( 69.18%)d 0.00( 0.14%) 0.0001 0.5539 -0.0034 -0.0045 -0.0001 -0.4701 0.0253 -0.0051 0.0032 0.6827 0.0114 0.0119 -0.0019 0.0600 -0.0139 0.0003 0.0007 -0.0160 -0.0084 -0.0052 0.0029 -0.0017 0.0027 -0.0156 -0.0017 -0.0283 0.0044 2. (1.96644) BD ( 1) C 1 - C 6 ( 50.25%) 0.7089* C 1 s( 29.18%)p 2.42( 70.70%)d 0.00( 0.12%) 0.0001 0.5402 0.0083 -0.0028 0.0003 0.3331 0.0055 -0.0022 -0.0007 0.7143 -0.0055 -0.0056 -0.0033 -0.2926 -0.0038 0.0052 -0.0013 0.0164 0.0042 -0.0102 0.0003 -0.0173 -0.0001 -0.0174 -0.0029 -0.0138 0.0029 ( 49.75%) 0.7053* C 6 s( 32.00%)p 2.12( 67.95%)d 0.00( 0.05%) 0.0000 0.5655 0.0147 -0.0007 -0.0005 -0.3939 -0.0059 0.0030 0.0020 -0.6910 -0.0283 0.0093 0.0028 0.2143 0.0019 -0.0036 0.0001 0.0111 -0.0077 -0.0056 -0.0011 -0.0070 0.0018 -0.0044 0.0054 -0.0112 -0.0038 3. (1.97332) BD ( 1) C 1 - N 14 ( 38.10%) 0.6173* C 1 s( 18.15%)p 4.50( 81.69%)d 0.01( 0.16%) -0.0001 0.4260 0.0036 0.0052 0.0005 -0.8088 0.0088 -0.0054 0.0029 -0.1040 0.0037 -0.0026 -0.0014 -0.3897 0.0009 -0.0003 -0.0014 0.0054 0.0006 0.0278 0.0011 -0.0006 0.0029 0.0250 0.0064 -0.0102 0.0016 ( 61.90%) 0.7868* N 14 s( 31.92%)p 2.13( 68.03%)d 0.00( 0.05%) 0.0002 0.5627 0.0501 -0.0002 0.0002 0.7600 0.0286 -0.0209 -0.0004 0.0966 0.0069 -0.0034 0.0001 0.3034 0.0070 -0.0061 0.0004 0.0082 -0.0003 0.0091 0.0014 -0.0044 0.0007 0.0181 0.0005 0.0007 -0.0004 4. (1.91571) BD ( 1) C 1 - H 17 ( 64.25%) 0.8016* C 1 s( 20.83%)p 3.80( 79.06%)d 0.01( 0.11%) -0.0002 0.4559 -0.0211 0.0047 -0.0006 -0.1893 -0.0055 -0.0008 0.0003 0.0981 0.0081 0.0008 0.0001 0.8631 0.0044 0.0037 0.0049 0.0005 -0.0018 -0.0117 -0.0014 0.0099 -0.0007 -0.0005 0.0003 0.0286 0.0030 ( 35.75%) 0.5979* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 -0.0002 0.0021 -0.0019 -0.0192 5. (1.98165) BD ( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 38.94%)p 1.57( 60.96%)d 0.00( 0.11%) 0.0000 0.6237 -0.0203 0.0016 0.0009 0.7525 -0.0221 0.0088 0.0022 0.0296 0.0386 0.0059 0.0010 -0.2006 0.0034 -0.0022 -0.0017 0.0078 0.0009 -0.0143 -0.0029 -0.0022 0.0002 0.0175 0.0104 -0.0199 0.0017 ( 49.96%) 0.7068* C 3 s( 37.28%)p 1.68( 62.60%)d 0.00( 0.12%) 0.0001 0.6104 -0.0165 0.0018 0.0002 -0.7643 0.0154 -0.0102 -0.0017 -0.0492 0.0390 0.0028 0.0007 0.1937 -0.0088 0.0028 0.0006 -0.0047 0.0018 -0.0149 -0.0012 -0.0013 0.0011 0.0188 0.0106 -0.0214 0.0029 6. (1.81388) BD ( 2) C 2 - C 3 ( 47.95%) 0.6924* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.08%) -0.0001 -0.0043 0.0014 0.0028 0.0003 0.2562 0.0028 -0.0014 -0.0003 0.0957 -0.0015 -0.0005 0.0004 0.9613 0.0128 -0.0101 0.0044 0.0072 -0.0002 0.0194 0.0068 0.0157 -0.0050 0.0024 0.0023 -0.0086 -0.0038 ( 52.05%) 0.7215* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0001 0.0062 0.0016 0.0001 0.0004 0.2424 0.0028 -0.0021 0.0010 0.1061 0.0030 -0.0003 0.0010 0.9638 0.0137 -0.0115 0.0051 0.0004 -0.0004 -0.0195 -0.0034 0.0146 -0.0034 -0.0063 -0.0007 0.0065 0.0020 7. (1.97308) BD ( 1) C 2 - H 13 ( 62.75%) 0.7921* C 2 s( 30.22%)p 2.31( 69.73%)d 0.00( 0.05%) 0.0003 -0.5494 -0.0189 -0.0022 0.0008 0.3799 0.0121 -0.0004 -0.0019 0.7224 0.0057 -0.0060 -0.0010 -0.1756 -0.0075 0.0025 -0.0006 -0.0114 -0.0088 0.0060 -0.0012 0.0079 0.0025 0.0077 0.0056 0.0086 0.0026 ( 37.25%) 0.6103* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0005 -0.0088 -0.0195 0.0040 8. (1.97950) BD ( 1) C 3 - C 4 ( 49.74%) 0.7052* C 3 s( 32.72%)p 2.05( 67.16%)d 0.00( 0.12%) 0.0001 0.5719 -0.0095 -0.0019 0.0002 0.3668 -0.0427 0.0016 -0.0025 0.7104 0.0075 0.0117 -0.0024 -0.1741 0.0101 -0.0021 0.0007 0.0097 0.0084 -0.0077 0.0019 -0.0099 -0.0016 -0.0173 -0.0039 -0.0233 0.0048 ( 50.26%) 0.7090* C 4 s( 34.44%)p 1.90( 65.46%)d 0.00( 0.10%) 0.0000 0.5868 -0.0067 -0.0022 -0.0005 -0.3291 -0.0307 0.0075 0.0002 -0.7143 0.0290 0.0079 0.0036 0.1848 0.0044 -0.0030 -0.0006 0.0154 0.0067 -0.0107 0.0023 -0.0096 -0.0019 -0.0055 -0.0064 -0.0204 0.0031 9. (1.97525) BD ( 1) C 3 - H 12 ( 62.52%) 0.7907* C 3 s( 29.89%)p 2.34( 70.07%)d 0.00( 0.04%) 0.0004 -0.5463 -0.0207 0.0001 0.0004 -0.4686 -0.0120 0.0032 0.0009 0.6919 0.0146 -0.0041 -0.0014 0.0452 0.0013 -0.0004 -0.0001 0.0149 0.0082 0.0005 -0.0005 -0.0014 -0.0011 0.0064 0.0035 0.0087 0.0033 ( 37.48%) 0.6122* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0005 -0.0011 0.0104 -0.0178 -0.0008 10. (1.98098) BD ( 1) C 4 - C 5 ( 49.00%) 0.7000* C 4 s( 36.78%)p 1.72( 63.11%)d 0.00( 0.11%) 0.0000 0.6063 -0.0140 0.0007 0.0004 -0.3966 -0.0228 0.0088 -0.0024 0.6865 -0.0348 -0.0081 -0.0000 0.0215 0.0106 -0.0011 0.0006 -0.0204 -0.0086 -0.0064 0.0034 -0.0012 0.0020 -0.0061 -0.0056 -0.0230 0.0013 ( 51.00%) 0.7142* C 5 s( 37.31%)p 1.68( 62.57%)d 0.00( 0.11%) -0.0000 0.6105 -0.0222 0.0013 -0.0003 0.4134 -0.0397 -0.0014 0.0000 -0.6730 -0.0037 0.0105 -0.0018 0.0045 0.0112 -0.0010 0.0002 -0.0113 -0.0101 -0.0047 0.0030 -0.0052 0.0022 -0.0168 -0.0045 -0.0226 0.0005 11. (1.70223) BD ( 2) C 4 - C 5 ( 41.41%) 0.6435* C 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) -0.0000 -0.0057 0.0013 0.0005 0.0002 0.2581 0.0019 0.0033 0.0009 0.1242 0.0022 0.0024 0.0004 0.9574 0.0093 0.0127 0.0045 0.0005 0.0020 -0.0228 0.0004 0.0155 0.0064 -0.0084 -0.0008 0.0079 -0.0023 ( 58.59%) 0.7655* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0038 0.0008 0.0000 -0.0001 0.2476 0.0039 0.0031 0.0007 0.1550 0.0011 0.0017 0.0008 0.9558 0.0120 0.0110 0.0048 -0.0076 0.0003 -0.0088 0.0042 -0.0224 -0.0018 0.0006 0.0014 0.0109 -0.0019 12. (1.97778) BD ( 1) C 4 - H 11 ( 62.04%) 0.7877* C 4 s( 28.65%)p 2.49( 71.29%)d 0.00( 0.06%) -0.0004 0.5350 0.0168 0.0012 -0.0000 0.8155 0.0195 0.0058 0.0002 0.0067 0.0021 -0.0002 -0.0001 -0.2176 -0.0055 -0.0016 -0.0002 0.0021 0.0003 -0.0091 -0.0037 0.0001 0.0004 0.0185 0.0085 -0.0058 -0.0027 ( 37.96%) 0.6161* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 0.0007 -0.0197 -0.0012 0.0055 13. (1.97438) BD ( 1) C 5 - C 6 ( 48.11%) 0.6936* C 5 s( 32.69%)p 2.05( 67.16%)d 0.00( 0.15%) 0.0002 0.5717 -0.0067 -0.0011 0.0012 -0.7927 0.0114 0.0114 0.0015 0.0330 -0.0301 0.0016 -0.0021 0.2022 0.0019 -0.0030 0.0002 0.0027 0.0005 -0.0178 -0.0010 -0.0050 0.0024 0.0214 0.0102 -0.0248 0.0032 ( 51.89%) 0.7203* C 6 s( 36.95%)p 1.71( 63.01%)d 0.00( 0.05%) 0.0000 0.6078 0.0081 -0.0007 0.0001 0.7728 0.0118 -0.0067 -0.0009 0.0026 -0.0242 0.0023 -0.0011 -0.1792 0.0025 0.0013 0.0001 0.0047 0.0005 -0.0075 0.0021 -0.0038 -0.0034 0.0123 -0.0102 -0.0095 -0.0017 14. (1.97359) BD ( 1) C 5 - H 10 ( 62.24%) 0.7889* C 5 s( 29.87%)p 2.35( 70.08%)d 0.00( 0.04%) -0.0004 0.5460 0.0238 -0.0004 -0.0008 0.3694 -0.0093 0.0035 -0.0027 0.7209 0.0190 0.0019 -0.0028 -0.2104 -0.0011 -0.0014 0.0011 0.0073 0.0093 -0.0051 -0.0003 -0.0071 -0.0037 -0.0063 -0.0067 -0.0108 -0.0009 ( 37.76%) 0.6145* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0010 -0.0102 -0.0182 0.0057 15. (1.99195) BD ( 1) C 6 - N 7 ( 39.75%) 0.6305* C 6 s( 30.75%)p 2.25( 69.15%)d 0.00( 0.09%) -0.0000 0.5535 -0.0339 0.0016 0.0002 -0.4365 0.0216 0.0041 -0.0014 0.7060 -0.0440 -0.0054 0.0006 0.0107 0.0020 0.0009 0.0002 -0.0129 0.0169 -0.0044 -0.0042 -0.0019 -0.0026 -0.0081 0.0078 -0.0169 0.0025 ( 60.25%) 0.7762* N 7 s( 40.82%)p 1.44( 58.95%)d 0.01( 0.23%) 0.0000 0.6388 0.0106 -0.0020 0.0001 0.4145 -0.0080 -0.0043 0.0020 -0.6452 0.0071 0.0065 -0.0027 0.0350 0.0007 0.0002 0.0003 -0.0335 -0.0025 -0.0025 0.0008 -0.0025 0.0004 -0.0174 -0.0011 -0.0292 0.0005 16. (1.97168) BD ( 2) C 6 - N 7 ( 27.50%) 0.5244* C 6 s( 0.04%)p99.99( 99.83%)d 3.73( 0.13%) -0.0001 -0.0188 -0.0012 0.0008 -0.0003 0.2369 0.0016 0.0012 0.0014 0.1468 0.0055 0.0065 0.0017 0.9592 0.0058 0.0219 0.0071 0.0008 -0.0035 -0.0166 0.0075 0.0262 -0.0130 -0.0107 0.0016 0.0010 0.0010 ( 72.50%) 0.8515* N 7 s( 0.01%)p99.99( 99.92%)d 6.57( 0.07%) -0.0000 0.0103 0.0004 0.0012 0.0000 0.2002 0.0006 0.0000 0.0005 0.1909 0.0014 0.0006 0.0002 0.9605 0.0070 0.0067 0.0017 -0.0018 -0.0001 0.0141 -0.0002 -0.0215 -0.0003 0.0062 0.0004 -0.0009 0.0005 17. (1.98700) BD ( 1) N 7 - H 8 ( 73.16%) 0.8553* N 7 s( 30.26%)p 2.30( 69.60%)d 0.00( 0.14%) 0.0002 -0.5501 0.0046 0.0005 0.0001 0.8181 -0.0049 -0.0025 -0.0027 -0.0271 0.0223 -0.0078 0.0004 -0.1591 -0.0053 0.0006 0.0004 -0.0112 0.0016 0.0103 -0.0003 0.0043 -0.0016 -0.0259 -0.0029 0.0212 -0.0021 ( 26.84%) 0.5181* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0088 -0.0001 -0.0229 -0.0057 0.0017 18. (1.98522) BD ( 1) N 7 - H 9 ( 71.53%) 0.8458* N 7 s( 28.70%)p 2.48( 71.17%)d 0.00( 0.13%) -0.0003 0.5357 -0.0062 0.0026 0.0000 0.3423 0.0199 -0.0061 -0.0006 0.7374 -0.0140 0.0037 -0.0024 -0.2237 -0.0021 0.0000 0.0007 0.0247 0.0022 -0.0129 0.0012 -0.0158 -0.0006 -0.0066 -0.0036 -0.0141 0.0008 ( 28.47%) 0.5335* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0039 0.0002 -0.0111 -0.0165 0.0069 19. (1.99551) BD ( 1) N 14 - O 15 ( 48.68%) 0.6977* N 14 s( 32.84%)p 2.04( 67.05%)d 0.00( 0.10%) 0.0000 0.5721 -0.0337 -0.0010 -0.0005 -0.1601 0.0282 -0.0030 0.0007 -0.6647 0.0453 0.0051 0.0016 -0.4466 0.0260 -0.0015 0.0000 0.0125 0.0026 0.0052 0.0011 0.0214 0.0060 -0.0171 -0.0062 -0.0009 -0.0025 ( 51.32%) 0.7164* O 15 s( 25.38%)p 2.92( 74.16%)d 0.02( 0.46%) 0.0000 0.5031 -0.0254 0.0053 -0.0001 0.2151 -0.0014 -0.0018 -0.0004 0.7991 -0.0282 -0.0065 0.0006 0.2363 -0.0096 -0.0046 0.0004 0.0251 0.0014 0.0088 0.0006 0.0373 0.0027 -0.0451 -0.0032 -0.0207 -0.0011 20. (1.98613) BD ( 2) N 14 - O 15 ( 42.32%) 0.6505* N 14 s( 1.74%)p56.41( 98.04%)d 0.13( 0.22%) -0.0001 0.1316 -0.0070 -0.0003 -0.0000 -0.3866 -0.0008 -0.0072 -0.0010 -0.3561 -0.0096 -0.0078 -0.0014 0.8383 0.0328 0.0140 0.0045 0.0131 -0.0005 0.0026 -0.0024 -0.0288 0.0016 -0.0161 0.0004 -0.0305 -0.0002 ( 57.68%) 0.7595* O 15 s( 0.37%)p99.99( 99.28%)d 0.96( 0.35%) -0.0000 0.0607 -0.0029 0.0003 -0.0000 -0.2755 0.0032 -0.0034 0.0005 -0.2385 0.0004 -0.0039 0.0008 0.9272 -0.0121 0.0083 -0.0013 -0.0183 0.0000 0.0092 -0.0006 0.0412 0.0015 0.0063 0.0002 0.0370 0.0000 21. (1.99016) BD ( 1) N 14 - O 16 ( 48.13%) 0.6938* N 14 s( 33.41%)p 1.99( 66.48%)d 0.00( 0.11%) 0.0001 0.5774 -0.0263 0.0008 -0.0003 -0.4916 0.0507 -0.0018 0.0021 0.6462 -0.0306 -0.0071 -0.0012 -0.0443 0.0018 -0.0055 -0.0002 -0.0227 -0.0084 0.0022 -0.0015 -0.0081 0.0005 -0.0096 -0.0018 -0.0192 -0.0034 ( 51.87%) 0.7202* O 16 s( 23.03%)p 3.32( 76.54%)d 0.02( 0.43%) 0.0000 0.4794 -0.0213 0.0058 -0.0001 0.5957 -0.0156 -0.0042 0.0005 -0.5670 0.0252 0.0050 -0.0013 -0.2967 0.0070 -0.0033 0.0001 -0.0529 -0.0044 -0.0158 -0.0005 0.0150 0.0010 -0.0039 -0.0013 -0.0310 -0.0018 22. (1.99893) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0001 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 23. (1.99909) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0003 -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 24. (1.99908) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 25. (1.99917) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 26. (1.99902) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0003 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 27. (1.99914) 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 28. (1.99929) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 29. (1.99955) CR ( 1) N 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 30. (1.99977) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 31. (1.99977) CR ( 1) O 16 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 0.0002 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.97767) LP ( 1) O 15 s( 74.23%)p 0.35( 25.73%)d 0.00( 0.04%) -0.0004 0.8615 0.0086 -0.0011 0.0000 -0.0834 0.0017 -0.0017 -0.0005 -0.4590 0.0048 0.0009 -0.0015 -0.1990 0.0027 -0.0002 -0.0008 -0.0055 0.0000 -0.0037 -0.0001 -0.0129 -0.0005 0.0119 0.0005 0.0064 0.0004 33. (1.86586) LP ( 2) O 15 s( 0.05%)p99.99( 99.72%)d 4.83( 0.23%) 0.0001 0.0215 0.0050 0.0001 0.0000 -0.9316 -0.0131 0.0010 0.0003 0.2970 0.0076 -0.0015 -0.0017 -0.2018 -0.0017 0.0000 -0.0006 -0.0341 0.0015 -0.0210 0.0008 -0.0005 -0.0007 -0.0265 0.0022 -0.0056 0.0007 34. (1.97492) LP ( 1) O 16 s( 75.21%)p 0.33( 24.76%)d 0.00( 0.03%) -0.0003 0.8672 0.0075 -0.0012 0.0000 -0.3233 0.0063 -0.0030 -0.0016 0.3773 -0.0033 -0.0027 0.0011 0.0260 -0.0000 -0.0006 0.0001 0.0164 0.0004 0.0002 -0.0001 -0.0013 -0.0005 -0.0010 0.0007 0.0087 0.0007 35. (1.87284) LP ( 2) O 16 s( 0.06%)p99.99( 99.72%)d 3.40( 0.22%) -0.0001 0.0247 -0.0016 -0.0047 -0.0002 0.7099 0.0078 -0.0027 -0.0002 0.5192 0.0111 -0.0054 -0.0012 0.4725 0.0087 0.0027 -0.0001 -0.0015 -0.0011 0.0154 -0.0011 -0.0161 0.0009 0.0403 -0.0023 -0.0051 -0.0001 36. (1.43869) LP ( 3) O 16 s( 1.71%)p57.17( 97.98%)d 0.18( 0.31%) 0.0000 0.1307 -0.0068 0.0023 -0.0001 -0.1813 -0.0027 -0.0019 0.0004 -0.5117 0.0053 0.0037 0.0006 0.8276 0.0041 0.0101 -0.0011 -0.0180 0.0001 0.0332 -0.0014 -0.0288 0.0003 -0.0271 -0.0000 -0.0090 -0.0011 37. (0.00815) RY*( 1) C 1 s( 1.47%)p65.48( 96.24%)d 1.56( 2.29%) 0.0000 0.0002 0.1180 0.0278 -0.0017 -0.0023 0.5724 0.0124 0.0073 -0.0064 -0.7800 -0.0593 0.0280 0.0140 -0.1460 -0.0141 -0.0024 0.0722 -0.1048 0.0286 -0.0063 -0.0159 -0.0295 -0.0093 -0.0303 0.0370 -0.0488 38. (0.00362) RY*( 2) C 1 s( 1.33%)p68.64( 90.98%)d 5.80( 7.69%) 0.0000 -0.0163 0.1034 0.0462 0.0130 -0.0047 0.7319 -0.0430 0.0215 0.0128 0.5818 -0.0617 -0.0431 0.0089 -0.1559 0.0551 -0.0073 -0.0216 0.0908 -0.0451 0.1082 -0.0281 -0.0193 0.0410 -0.2160 -0.0059 -0.0704 39. (0.00161) RY*( 3) C 1 s( 52.60%)p 0.63( 33.28%)d 0.27( 14.13%) 0.0000 -0.0020 0.7005 0.1874 -0.0077 0.0040 0.0392 0.0032 0.1232 0.0028 0.0309 0.0084 -0.0243 0.0195 0.5563 0.0180 0.0651 0.0828 -0.0202 0.0690 0.1695 -0.0075 0.0439 0.0682 0.2818 -0.1177 -0.0241 40. (0.00134) RY*( 4) C 1 s( 16.15%)p 3.39( 54.77%)d 1.80( 29.09%) 0.0000 -0.0073 0.4012 -0.0165 -0.0137 -0.0070 -0.2234 -0.2617 -0.0432 0.0089 -0.0575 0.0488 0.0264 0.0261 -0.5482 0.3371 -0.0781 -0.1712 0.0901 -0.0455 0.0280 -0.1561 -0.0141 0.2869 -0.0306 -0.3755 -0.0417 41. (0.00085) RY*( 5) C 1 s( 2.96%)p 3.52( 10.43%)d29.22( 86.61%) -0.0000 -0.0018 0.1713 0.0138 -0.0108 -0.0189 -0.0599 -0.1843 0.0381 0.0045 -0.0196 0.1563 0.1082 -0.0206 -0.1309 -0.0099 0.1035 0.1109 0.0351 -0.5876 0.1009 0.6471 0.0782 -0.1815 -0.0318 0.1721 -0.0935 42. (0.00060) RY*( 6) C 1 s( 7.04%)p 1.81( 12.76%)d11.40( 80.20%) 0.0000 -0.0050 -0.1566 0.2131 0.0199 -0.0071 0.0931 0.1318 0.0123 -0.0007 0.0568 -0.0363 0.1198 0.0098 -0.1933 0.2121 0.0026 0.0324 0.1376 0.2048 -0.0126 0.1687 0.0259 -0.5346 0.5217 -0.3757 -0.1083 43. (0.00041) RY*( 7) C 1 s( 2.72%)p 7.72( 21.00%)d28.05( 76.28%) 0.0000 -0.0016 -0.1129 0.1188 -0.0181 -0.0203 0.0576 -0.0754 -0.0205 0.0058 -0.0971 -0.0501 0.3278 -0.0045 0.2703 0.0234 0.0847 -0.6605 0.0635 -0.3508 0.1563 -0.2333 0.0339 -0.2248 -0.1376 -0.1740 0.1405 44. (0.00037) RY*( 8) C 1 s( 0.79%)p64.17( 50.95%)d60.78( 48.25%) 0.0000 -0.0018 -0.0351 0.0716 -0.0398 -0.0051 -0.1010 0.0473 -0.0250 -0.0220 -0.0542 -0.6550 0.0745 0.0045 0.1341 0.1958 0.0462 0.4596 0.2905 -0.2264 -0.0619 -0.0751 -0.0155 -0.0357 -0.2879 -0.2025 0.0284 45. (0.00028) RY*( 9) C 1 s( 1.43%)p13.73( 19.69%)d54.99( 78.87%) 0.0000 -0.0047 0.1116 0.0424 0.0085 -0.0181 -0.0424 -0.1775 0.1571 -0.0145 0.0404 -0.0675 -0.3016 -0.0087 -0.1677 -0.0130 0.1135 0.0759 -0.0285 -0.3357 -0.1402 -0.5559 -0.0685 -0.3420 0.2801 0.3674 -0.0750 46. (0.00025) RY*(10) C 1 s( 26.19%)p 1.20( 31.53%)d 1.61( 42.28%) -0.0000 0.0058 0.0915 0.5031 0.0205 0.0085 -0.1854 0.2238 0.1336 0.0027 0.0005 -0.2038 0.1983 -0.0080 -0.2804 -0.2292 0.0285 -0.0931 0.0710 0.1801 0.3908 0.0180 -0.3243 0.0378 -0.0923 0.3162 -0.0920 47. (0.00018) RY*(11) C 1 s( 33.82%)p 1.24( 42.04%)d 0.71( 24.13%) -0.0000 -0.0002 -0.1087 0.5708 0.0244 0.0141 0.0574 -0.4982 -0.3174 0.0006 0.0128 0.0923 0.0787 -0.0026 0.0824 -0.1909 0.0992 0.0658 0.0998 0.0530 -0.4264 0.0298 -0.0861 0.1740 0.0550 -0.0171 0.0222 48. (0.00013) RY*(12) C 1 s( 5.85%)p 7.24( 42.38%)d 8.85( 51.77%) 0.0000 -0.0020 0.1598 0.1761 -0.0439 -0.0092 -0.0788 0.0676 0.0368 0.0003 -0.0423 0.0420 -0.4373 0.0130 -0.1551 -0.4043 0.1706 -0.0486 0.0740 0.1299 -0.0082 0.0301 0.4176 -0.2947 -0.3527 -0.2535 0.2051 49. (0.00010) RY*(13) C 1 s( 10.31%)p 4.52( 46.59%)d 4.18( 43.10%) 0.0000 -0.0004 -0.1906 0.2353 -0.1069 0.0007 0.0433 0.4132 -0.3205 -0.0029 -0.0011 0.1618 -0.2479 -0.0042 -0.0505 0.0614 0.3108 0.1181 -0.1806 -0.3735 0.2357 -0.0965 -0.0215 0.3165 0.1929 -0.1941 0.0680 50. (0.00007) RY*(14) C 1 s( 1.58%)p23.46( 37.16%)d38.67( 61.25%) 51. (0.00003) RY*(15) C 1 s( 0.75%)p26.41( 19.70%)d99.99( 79.55%) 52. (0.00004) RY*(16) C 1 s( 8.60%)p 6.58( 56.54%)d 4.05( 34.86%) 53. (0.00001) RY*(17) C 1 s( 2.98%)p 6.90( 20.57%)d25.63( 76.45%) 54. (0.00002) RY*(18) C 1 s( 4.52%)p12.33( 55.81%)d 8.77( 39.67%) 55. (0.00000) RY*(19) C 1 s( 6.22%)p13.16( 81.85%)d 1.92( 11.92%) 56. (0.00000) RY*(20) C 1 s( 95.39%)p 0.02( 2.00%)d 0.03( 2.61%) 57. (0.00001) RY*(21) C 1 s( 16.41%)p 3.64( 59.79%)d 1.45( 23.80%) 58. (0.00000) RY*(22) C 1 s( 0.84%)p17.16( 14.42%)d99.99( 84.74%) 59. (0.00539) RY*( 1) C 2 s( 0.39%)p99.99( 90.72%)d22.65( 8.89%) 0.0000 -0.0162 0.0578 -0.0097 0.0150 -0.0029 0.5279 -0.0495 0.0138 -0.0275 0.7476 0.0673 0.0369 0.0070 -0.2452 0.0098 -0.0094 0.0651 -0.2381 0.0129 -0.0323 -0.0241 0.0854 -0.0471 0.1102 0.0628 -0.0229 60. (0.00344) RY*( 2) C 2 s( 2.89%)p31.71( 91.69%)d 1.88( 5.42%) -0.0000 -0.0077 0.1557 0.0643 0.0218 -0.0187 -0.7379 -0.0088 0.0818 0.0122 0.2901 0.0348 -0.0131 0.0116 -0.5256 0.0289 -0.0491 0.0476 -0.0641 0.1070 -0.0992 0.0614 0.0607 0.0698 -0.0028 0.1109 -0.0436 61. (0.00203) RY*( 3) C 2 s( 21.73%)p 3.37( 73.30%)d 0.23( 4.97%) -0.0000 0.0189 0.4654 -0.0131 0.0152 0.0345 0.3597 -0.0524 -0.1367 -0.0045 -0.4281 -0.0966 0.0389 -0.0021 -0.6181 0.0676 0.0171 -0.1218 0.1245 0.0346 -0.0563 0.0392 0.0307 0.0906 -0.0642 0.0101 0.0065 62. (0.00071) RY*( 4) C 2 s( 21.74%)p 2.36( 51.28%)d 1.24( 26.98%) -0.0000 -0.0071 0.4482 -0.1278 -0.0098 0.0094 -0.0952 -0.5555 -0.1331 0.0069 0.0384 0.3034 -0.0101 -0.0093 0.2477 0.1330 0.0671 0.1221 -0.2569 -0.0088 0.2203 -0.0531 -0.0563 0.1512 -0.2709 -0.1951 0.0038 63. (0.00047) RY*( 5) C 2 s( 14.59%)p 0.86( 12.49%)d 5.00( 72.92%) 0.0000 0.0136 0.0397 0.3797 0.0048 -0.0149 0.0918 0.2247 -0.0763 0.0034 0.0209 0.0676 -0.0278 -0.0163 0.1373 0.1870 -0.0061 0.0269 -0.0722 0.4713 0.0643 0.3652 -0.3265 0.4562 0.0281 0.0884 -0.2007 64. (0.00042) RY*( 6) C 2 s( 30.79%)p 0.97( 29.87%)d 1.28( 39.34%) -0.0000 0.0075 0.5375 -0.1331 0.0341 0.0049 -0.0433 0.1255 0.1722 0.0150 0.2497 -0.2249 -0.1441 0.0009 0.3299 0.0902 -0.0216 -0.3561 0.3823 -0.0231 -0.0049 -0.0890 -0.0559 -0.0575 0.0047 0.3031 -0.1171 65. (0.00027) RY*( 7) C 2 s( 35.78%)p 0.25( 8.93%)d 1.55( 55.29%) 0.0000 0.0146 0.0359 0.5962 -0.0275 0.0064 0.0151 -0.0856 -0.0648 0.0109 -0.1400 -0.0503 -0.2185 0.0087 0.0601 0.0290 0.0545 0.0373 -0.2871 -0.2934 0.0026 -0.2511 0.2610 -0.0399 -0.0519 0.4412 -0.2299 66. (0.00022) RY*( 8) C 2 s( 7.87%)p 2.16( 16.98%)d 9.55( 75.15%) -0.0000 0.0140 0.2137 -0.1740 0.0505 0.0097 -0.0099 0.1396 0.1179 0.0161 -0.1910 -0.0276 0.2254 -0.0087 0.0655 0.2085 -0.0078 0.5318 -0.1813 0.3023 0.0485 -0.1937 -0.0733 -0.3813 0.3142 0.2131 -0.0985 67. (0.00013) RY*( 9) C 2 s( 4.45%)p15.94( 70.89%)d 5.54( 24.66%) -0.0000 -0.0039 0.1797 -0.0923 -0.0605 -0.0082 -0.0656 0.3729 -0.4030 0.0082 0.0095 0.3886 0.3025 0.0036 0.1200 -0.3203 0.2083 -0.0685 -0.0253 -0.0237 -0.1949 -0.2493 0.1848 0.2645 0.1549 0.0946 0.0598 68. (0.00010) RY*(10) C 2 s( 20.59%)p 1.03( 21.27%)d 2.82( 58.14%) 69. (0.00007) RY*(11) C 2 s( 7.98%)p 5.85( 46.72%)d 5.67( 45.30%) 70. (0.00004) RY*(12) C 2 s( 0.35%)p99.99( 40.98%)d99.99( 58.67%) 71. (0.00003) RY*(13) C 2 s( 12.26%)p 1.27( 15.53%)d 5.89( 72.20%) 72. (0.00002) RY*(14) C 2 s( 1.90%)p38.40( 73.13%)d13.11( 24.96%) 73. (0.00002) RY*(15) C 2 s( 0.58%)p28.51( 16.61%)d99.99( 82.81%) 74. (0.00002) RY*(16) C 2 s( 6.90%)p 7.06( 48.75%)d 6.42( 44.34%) 75. (0.00001) RY*(17) C 2 s( 3.93%)p10.98( 43.14%)d13.47( 52.93%) 76. (0.00000) RY*(18) C 2 s( 2.95%)p 2.68( 7.91%)d30.20( 89.14%) 77. (0.00000) RY*(19) C 2 s( 92.73%)p 0.06( 5.75%)d 0.02( 1.52%) 78. (0.00000) RY*(20) C 2 s( 4.18%)p19.84( 82.99%)d 3.07( 12.82%) 79. (0.00000) RY*(21) C 2 s( 5.47%)p 8.70( 47.57%)d 8.58( 46.96%) 80. (0.00000) RY*(22) C 2 s( 0.09%)p41.08( 3.72%)d99.99( 96.19%) 81. (0.00640) RY*( 1) C 3 s( 0.46%)p99.99( 91.12%)d18.20( 8.42%) 0.0000 -0.0194 0.0618 0.0109 0.0176 0.0140 -0.5254 -0.0151 -0.0219 -0.0324 0.7929 0.0396 0.0312 -0.0017 0.0442 -0.0049 -0.0010 -0.0413 0.2432 0.0396 -0.0723 0.0125 -0.0533 -0.0256 0.1005 0.0504 -0.0151 82. (0.00233) RY*( 2) C 3 s( 0.76%)p99.99( 98.73%)d 0.66( 0.50%) -0.0000 0.0049 0.0839 -0.0190 -0.0133 -0.0382 -0.7671 -0.0420 0.1912 -0.0218 -0.5314 -0.0081 0.0924 0.0123 0.2519 0.0083 -0.0631 -0.0549 0.0101 0.0139 -0.0092 0.0161 -0.0064 0.0220 -0.0193 -0.0073 0.0211 83. (0.00071) RY*( 3) C 3 s( 3.31%)p15.25( 50.55%)d13.92( 46.13%) -0.0000 0.0038 0.1814 0.0135 -0.0047 -0.0058 0.1281 0.4920 0.2212 0.0027 0.0583 0.2902 0.0507 -0.0036 0.2761 -0.1775 -0.0060 -0.1102 0.1861 -0.0776 -0.0080 -0.1465 -0.1203 0.3000 -0.5226 0.0954 0.0185 84. (0.00066) RY*( 4) C 3 s( 5.31%)p11.16( 59.26%)d 6.67( 35.43%) 0.0000 0.0046 0.2302 0.0064 -0.0025 -0.0020 -0.1608 0.2196 0.0715 0.0042 -0.0432 0.0715 -0.0187 0.0079 -0.6894 -0.0219 -0.1738 0.2352 0.0324 0.0477 0.2420 0.4130 -0.0117 0.1042 -0.1631 -0.0624 -0.1580 85. (0.00058) RY*( 5) C 3 s( 49.14%)p 0.17( 8.37%)d 0.86( 42.49%) -0.0000 0.0022 0.7004 0.0020 0.0284 -0.0080 0.0151 -0.1588 0.0134 0.0068 0.0834 -0.0912 -0.1360 -0.0007 0.1446 0.0160 0.0549 0.4941 -0.3131 -0.0921 -0.0630 -0.2317 0.0712 0.1014 0.0270 0.0091 0.0205 86. (0.00019) RY*( 6) C 3 s( 7.38%)p 3.98( 29.34%)d 8.58( 63.28%) 0.0000 -0.0228 0.2482 0.0951 -0.0510 0.0063 0.1142 -0.4670 0.0720 0.0044 -0.0364 0.1788 -0.0672 -0.0017 -0.0293 -0.1215 -0.0606 -0.2141 0.4056 -0.0689 0.0665 0.0533 0.0019 0.1328 -0.0129 -0.5724 0.2548 87. (0.00018) RY*( 7) C 3 s( 32.94%)p 0.42( 13.72%)d 1.62( 53.34%) -0.0000 0.0124 0.4536 0.3494 -0.0378 -0.0152 0.1040 0.1759 -0.0510 0.0197 -0.1312 -0.0049 -0.1659 -0.0038 0.0306 0.1972 0.0870 -0.3733 0.2595 -0.0848 0.0408 0.1281 -0.0850 -0.2651 0.3173 0.3120 -0.1609 88. (0.00012) RY*( 8) C 3 s( 56.70%)p 0.11( 6.48%)d 0.65( 36.82%) 0.0000 -0.0062 -0.2526 0.7091 0.0170 0.0058 -0.0703 0.1927 -0.0745 -0.0196 -0.0811 0.0689 0.0161 0.0046 -0.0692 0.0011 -0.0192 0.4286 0.1857 -0.1306 -0.1660 -0.2397 -0.0410 0.0250 0.1171 -0.1681 0.0605 89. (0.00007) RY*( 9) C 3 s( 1.45%)p16.22( 23.60%)d51.52( 74.95%) 90. (0.00005) RY*(10) C 3 s( 4.59%)p 6.32( 29.00%)d14.47( 66.41%) 91. (0.00004) RY*(11) C 3 s( 5.54%)p 5.50( 30.46%)d11.55( 64.00%) 92. (0.00004) RY*(12) C 3 s( 14.57%)p 4.92( 71.72%)d 0.94( 13.71%) 93. (0.00001) RY*(13) C 3 s( 10.37%)p 0.91( 9.39%)d 7.74( 80.24%) 94. (0.00000) RY*(14) C 3 s( 0.10%)p99.99( 81.72%)d99.99( 18.18%) 95. (0.00000) RY*(15) C 3 s( 1.21%)p48.13( 58.21%)d33.54( 40.58%) 96. (0.00000) RY*(16) C 3 s( 84.35%)p 0.16( 13.60%)d 0.02( 2.05%) 97. (0.00000) RY*(17) C 3 s( 0.43%)p31.70( 13.79%)d99.99( 85.78%) 98. (0.00001) RY*(18) C 3 s( 0.08%)p25.69( 2.12%)d99.99( 97.80%) 99. (0.00000) RY*(19) C 3 s( 1.78%)p45.74( 81.60%)d 9.31( 16.61%) 100. (0.00000) RY*(20) C 3 s( 18.59%)p 1.42( 26.46%)d 2.96( 54.95%) 101. (0.00000) RY*(21) C 3 s( 0.51%)p99.99( 95.39%)d 7.96( 4.09%) 102. (0.00000) RY*(22) C 3 s( 0.51%)p10.93( 5.61%)d99.99( 93.88%) 103. (0.00623) RY*( 1) C 4 s( 0.35%)p99.99( 90.49%)d26.05( 9.16%) 0.0000 -0.0207 0.0525 -0.0178 0.0034 0.0341 -0.9156 0.0701 -0.0248 0.0028 -0.0463 -0.0148 0.0113 -0.0100 0.2388 -0.0147 0.0040 -0.0004 -0.0156 0.0138 0.0498 0.0289 -0.0402 0.0996 -0.2637 0.0700 -0.0431 104. (0.00220) RY*( 2) C 4 s( 0.92%)p99.99( 97.25%)d 2.00( 1.83%) -0.0000 0.0029 0.0850 -0.0371 -0.0234 -0.0076 -0.0599 -0.0127 0.0467 0.0429 0.9520 0.0848 -0.2070 -0.0052 -0.0889 -0.0065 0.0192 -0.0759 0.0838 0.0014 -0.0001 0.0456 -0.0174 0.0492 -0.0233 -0.0029 0.0135 105. (0.00071) RY*( 3) C 4 s( 1.39%)p26.04( 36.13%)d45.04( 62.48%) -0.0000 0.0009 0.0911 -0.0745 -0.0032 -0.0017 0.1022 -0.0282 0.0561 -0.0047 -0.0579 0.3429 0.0048 -0.0098 0.4624 0.0029 0.1094 -0.0807 0.3803 0.2130 -0.1322 0.5704 0.1627 -0.0797 -0.0219 -0.2283 -0.0018 106. (0.00068) RY*( 4) C 4 s( 0.34%)p99.04( 33.95%)d99.99( 65.71%) -0.0000 0.0016 0.0067 0.0558 0.0164 -0.0018 0.0568 0.0298 -0.0160 0.0034 0.1627 -0.4703 0.0495 -0.0068 0.2706 0.0791 0.0744 0.4792 -0.4809 0.1120 -0.0230 0.2737 0.2898 -0.1068 0.0154 -0.0856 -0.0729 107. (0.00062) RY*( 5) C 4 s( 28.04%)p 0.19( 5.23%)d 2.38( 66.73%) -0.0000 0.0077 0.5246 -0.0619 0.0356 0.0027 -0.1610 -0.1419 0.0369 0.0011 -0.0161 -0.0533 -0.0013 -0.0004 -0.0283 0.0281 -0.0146 -0.0783 0.0183 0.1674 -0.0919 -0.1612 -0.0204 -0.6771 0.3580 0.0963 -0.0455 108. (0.00016) RY*( 6) C 4 s( 47.97%)p 0.29( 14.13%)d 0.79( 37.90%) 0.0000 -0.0106 0.2031 0.6596 -0.0569 0.0052 0.1063 0.0423 0.2948 -0.0015 0.0362 -0.0683 0.1241 -0.0022 0.1255 -0.0108 -0.0634 -0.1206 0.0181 -0.1046 0.1507 -0.1285 -0.1134 -0.1851 -0.4076 -0.3147 0.0411 109. (0.00014) RY*( 7) C 4 s( 43.07%)p 0.27( 11.80%)d 1.05( 45.12%) -0.0000 0.0193 0.6558 -0.0092 -0.0135 -0.0323 0.1494 -0.2424 0.1261 -0.0033 -0.0782 -0.0809 0.0246 0.0097 -0.0185 0.0648 -0.0457 -0.0208 -0.0604 0.0696 -0.0154 0.1335 -0.0291 0.5136 -0.1440 0.3617 -0.0898 110. (0.00014) RY*( 8) C 4 s( 1.62%)p33.46( 54.14%)d27.35( 44.25%) 0.0000 -0.0016 0.0620 0.1099 -0.0156 -0.0008 -0.1687 -0.0114 0.0119 0.0002 -0.0790 0.0231 0.0415 -0.0037 -0.6940 0.0231 -0.1482 0.0638 0.1240 -0.0881 -0.0483 0.3423 0.4988 -0.0917 -0.1459 -0.1155 -0.0623 111. (0.00008) RY*( 9) C 4 s( 36.79%)p 0.78( 28.76%)d 0.94( 34.45%) 112. (0.00004) RY*(10) C 4 s( 0.35%)p99.99( 76.97%)d65.38( 22.69%) 113. (0.00002) RY*(11) C 4 s( 1.18%)p16.27( 19.17%)d67.59( 79.65%) 114. (0.00003) RY*(12) C 4 s( 2.15%)p22.05( 47.38%)d23.49( 50.47%) 115. (0.00002) RY*(13) C 4 s( 3.09%)p 4.57( 14.12%)d26.78( 82.78%) 116. (0.00001) RY*(14) C 4 s( 7.12%)p11.50( 81.96%)d 1.53( 10.92%) 117. (0.00000) RY*(15) C 4 s( 0.25%)p99.99( 97.51%)d 8.78( 2.23%) 118. (0.00000) RY*(16) C 4 s( 0.31%)p 5.89( 1.82%)d99.99( 97.87%) 119. (0.00000) RY*(17) C 4 s( 0.88%)p99.99( 92.10%)d 8.02( 7.03%) 120. (0.00000) RY*(18) C 4 s( 0.09%)p99.99( 22.44%)d99.99( 77.47%) 121. (0.00000) RY*(19) C 4 s( 97.07%)p 0.01( 1.28%)d 0.02( 1.65%) 122. (0.00000) RY*(20) C 4 s( 26.13%)p 0.79( 20.64%)d 2.04( 53.23%) 123. (0.00000) RY*(21) C 4 s( 0.40%)p99.99( 47.87%)d99.99( 51.73%) 124. (0.00000) RY*(22) C 4 s( 0.62%)p 8.16( 5.08%)d99.99( 94.29%) 125. (0.00621) RY*( 1) C 5 s( 1.34%)p66.51( 88.91%)d 7.29( 9.75%) -0.0000 0.0127 0.1137 -0.0167 -0.0035 -0.0240 0.1244 -0.0684 0.0386 -0.0234 0.9100 0.0127 -0.0035 0.0109 -0.1937 0.0181 -0.0133 -0.1077 0.2109 -0.0045 0.0095 0.0219 -0.0747 0.0698 -0.1705 -0.0319 0.0166 126. (0.00259) RY*( 2) C 5 s( 0.21%)p99.99( 96.70%)d14.85( 3.09%) -0.0000 -0.0194 0.0237 0.0283 0.0185 -0.0318 -0.9217 0.1192 0.0723 0.0162 0.2157 -0.0343 -0.1210 0.0068 0.1840 -0.0229 -0.0004 0.0366 -0.0344 0.0340 -0.0535 -0.0043 0.0292 -0.0406 0.1402 0.0446 -0.0139 127. (0.00100) RY*( 3) C 5 s( 60.39%)p 0.14( 8.70%)d 0.51( 30.91%) 0.0000 0.0015 0.7724 0.0746 0.0409 0.0034 -0.0662 0.0653 -0.1328 -0.0196 -0.1914 -0.0221 0.1402 0.0011 0.0559 -0.0148 0.0131 -0.4343 0.2170 0.0150 -0.0504 0.1409 -0.0706 0.2116 -0.0154 0.0010 -0.0299 128. (0.00065) RY*( 4) C 5 s( 0.27%)p99.99( 92.17%)d28.14( 7.56%) 0.0000 0.0001 0.0262 0.0445 0.0044 0.0033 -0.2160 0.0040 -0.0240 -0.0005 -0.1576 0.0049 -0.0205 0.0084 -0.9141 0.0236 -0.1139 -0.0060 -0.0207 -0.2429 -0.0089 -0.0055 -0.0328 -0.0559 0.0138 0.1072 0.0110 129. (0.00041) RY*( 5) C 5 s( 2.08%)p24.14( 50.32%)d22.83( 47.59%) 0.0000 -0.0039 0.1221 0.0695 -0.0330 0.0075 0.1620 0.5057 -0.2551 -0.0127 0.1542 -0.2987 0.1520 -0.0043 -0.0586 -0.1229 0.0360 0.1168 -0.0220 -0.0202 -0.0122 -0.2831 0.1190 -0.1821 0.5520 -0.1651 0.0434 130. (0.00033) RY*( 6) C 5 s( 0.09%)p99.99( 12.23%)d99.99( 87.68%) 0.0000 -0.0057 0.0268 -0.0033 0.0100 0.0051 0.0399 0.1612 -0.0709 0.0032 0.0438 0.1037 0.0034 0.0141 0.0319 0.2648 0.0753 0.1546 -0.0985 -0.2228 -0.3380 0.7064 -0.0415 -0.2169 0.0536 -0.2597 0.2477 131. (0.00022) RY*( 7) C 5 s( 20.94%)p 1.41( 29.51%)d 2.37( 49.55%) 0.0000 0.0066 0.4482 -0.0551 -0.0739 0.0057 0.0400 -0.0552 0.4380 -0.0224 0.0143 -0.2297 0.1421 0.0027 0.0360 0.0716 -0.1359 0.6271 -0.1918 -0.1447 0.0303 -0.0619 0.0335 0.1457 -0.1102 0.0712 0.0124 132. (0.00013) RY*( 8) C 5 s( 17.87%)p 3.06( 54.78%)d 1.53( 27.34%) -0.0000 -0.0059 0.3136 -0.2834 -0.0062 -0.0168 -0.0176 -0.1087 -0.3039 -0.0073 0.0460 0.6547 -0.0369 -0.0002 0.0408 -0.0495 0.0824 0.2300 -0.0861 -0.0800 0.2089 -0.1861 -0.0072 -0.3535 0.0250 0.0527 -0.0044 133. (0.00009) RY*( 9) C 5 s( 11.27%)p 1.38( 15.59%)d 6.49( 73.14%) 134. (0.00006) RY*(10) C 5 s( 22.75%)p 2.14( 48.63%)d 1.26( 28.62%) 135. (0.00007) RY*(11) C 5 s( 46.99%)p 0.68( 31.82%)d 0.45( 21.18%) 136. (0.00003) RY*(12) C 5 s( 4.09%)p 5.87( 24.03%)d17.56( 71.87%) 137. (0.00003) RY*(13) C 5 s( 0.77%)p34.29( 26.44%)d94.41( 72.79%) 138. (0.00001) RY*(14) C 5 s( 8.11%)p 1.01( 8.16%)d10.32( 83.73%) 139. (0.00002) RY*(15) C 5 s( 1.06%)p16.61( 17.62%)d76.69( 81.32%) 140. (0.00001) RY*(16) C 5 s( 12.20%)p 5.81( 70.84%)d 1.39( 16.97%) 141. (0.00001) RY*(17) C 5 s( 0.97%)p72.76( 70.31%)d29.73( 28.73%) 142. (0.00000) RY*(18) C 5 s( 1.40%)p 2.69( 3.75%)d67.92( 94.85%) 143. (0.00000) RY*(19) C 5 s( 0.07%)p99.99( 97.15%)d36.98( 2.77%) 144. (0.00000) RY*(20) C 5 s( 0.68%)p67.15( 45.67%)d78.87( 53.65%) 145. (0.00000) RY*(21) C 5 s( 85.03%)p 0.07( 6.20%)d 0.10( 8.76%) 146. (0.00000) RY*(22) C 5 s( 1.54%)p 0.46( 0.71%)d63.29( 97.75%) 147. (0.00560) RY*( 1) C 6 s( 0.23%)p99.99( 91.16%)d37.88( 8.61%) 0.0000 0.0169 0.0417 0.0084 -0.0135 0.0052 -0.9223 0.0375 -0.0222 0.0219 0.0530 0.1801 0.0036 -0.0046 0.1503 -0.0271 0.0100 -0.0859 -0.1197 0.0195 -0.0424 0.0104 0.0824 -0.0723 0.2209 -0.0280 -0.0227 148. (0.00509) RY*( 2) C 6 s( 1.11%)p80.43( 88.89%)d 9.05( 10.00%) 0.0000 0.0479 0.0889 -0.0258 -0.0139 -0.0142 -0.0027 -0.0991 -0.0112 0.0082 0.9344 0.0144 0.0017 -0.0042 -0.0646 0.0315 0.0148 -0.0348 0.2184 -0.0494 -0.0411 0.0165 -0.1142 -0.0389 -0.0988 -0.1321 -0.0702 149. (0.00191) RY*( 3) C 6 s( 30.01%)p 0.46( 13.71%)d 1.87( 56.27%) 0.0000 0.0169 0.5330 0.1251 0.0086 -0.0094 -0.0725 -0.1061 0.0392 0.0278 0.0385 0.0050 -0.1500 0.0226 -0.3003 -0.0558 -0.0206 0.0603 -0.0376 0.4731 0.0838 -0.2652 0.2748 0.1862 -0.1996 0.2584 0.1995 150. (0.00176) RY*( 4) C 6 s( 9.67%)p 1.06( 10.25%)d 8.28( 80.08%) 0.0000 0.0099 0.3007 0.0781 -0.0101 -0.0145 -0.0137 -0.1223 0.0554 0.0098 -0.0132 0.1570 -0.0788 -0.0269 -0.2163 0.0619 0.0399 -0.0254 -0.1568 -0.4940 0.2750 0.5132 -0.0090 -0.2325 -0.1053 0.3427 0.0991 151. (0.00121) RY*( 5) C 6 s( 5.40%)p 9.40( 50.77%)d 8.12( 43.83%) 0.0000 0.0068 0.2249 0.0085 -0.0575 -0.0054 0.3088 0.2214 0.0149 0.0112 0.1712 0.3711 -0.1008 -0.0057 0.4114 -0.1178 0.0516 -0.1854 -0.5007 0.1658 0.0133 0.1513 0.0086 0.1721 0.2515 -0.0857 0.0488 152. (0.00078) RY*( 6) C 6 s( 13.75%)p 2.65( 36.49%)d 3.62( 49.75%) -0.0000 -0.0075 0.3624 -0.0760 0.0191 0.0033 0.0467 0.3979 -0.2480 0.0096 -0.0453 -0.0132 0.0270 0.0023 -0.3634 -0.0780 0.0418 0.1415 0.2210 -0.2706 -0.1697 -0.0184 0.0480 0.2241 0.4892 -0.0895 -0.1628 153. (0.00058) RY*( 7) C 6 s( 14.74%)p 2.73( 40.27%)d 3.05( 44.99%) -0.0000 -0.0027 0.3734 0.0516 0.0730 -0.0066 -0.0146 -0.0806 0.0704 0.0075 -0.0661 -0.1602 0.0380 -0.0068 0.5993 0.0061 -0.0124 0.4067 0.4035 0.0314 -0.0494 0.1602 -0.1859 -0.0181 0.0837 0.0878 0.2075 154. (0.00044) RY*( 8) C 6 s( 35.48%)p 0.31( 10.99%)d 1.51( 53.54%) -0.0000 -0.0164 0.4581 -0.3798 0.0178 -0.0066 -0.0494 0.0866 0.1565 0.0106 -0.2080 0.0495 0.0032 -0.0037 0.0462 0.1633 0.0277 -0.2290 0.0107 -0.0015 -0.0330 -0.0730 -0.2327 -0.1287 -0.4005 -0.3343 -0.3653 155. (0.00023) RY*( 9) C 6 s( 1.02%)p28.00( 28.70%)d68.57( 70.28%) 0.0000 0.0080 0.0972 -0.0001 0.0270 0.0076 0.0619 0.1885 0.1843 -0.0083 0.0672 -0.3665 -0.0972 0.0066 0.2086 0.0027 -0.1473 -0.5445 0.0633 -0.2424 -0.2113 -0.2760 0.1985 -0.2005 0.1080 0.3518 0.0878 156. (0.00014) RY*(10) C 6 s( 1.39%)p22.15( 30.73%)d48.93( 67.88%) -0.0000 -0.0077 0.0978 0.0015 0.0652 0.0098 0.1004 -0.3102 -0.2882 -0.0074 -0.0902 0.0066 0.0560 0.0058 -0.0216 -0.3256 0.0001 -0.2218 0.1584 0.1873 -0.2979 0.3440 0.3952 -0.3628 0.0297 -0.2712 0.0108 157. (0.00010) RY*(11) C 6 s( 26.34%)p 0.78( 20.56%)d 2.02( 53.10%) -0.0000 -0.0079 0.0788 0.5049 -0.0468 -0.0046 0.0086 0.1339 0.0045 0.0099 0.0108 0.1277 0.3563 0.0020 0.1820 0.0588 -0.0868 0.1497 -0.0566 -0.3253 -0.0996 -0.1358 0.4180 0.1156 -0.3608 -0.1807 -0.1423 158. (0.00010) RY*(12) C 6 s( 0.55%)p23.23( 12.74%)d99.99( 86.71%) 159. (0.00007) RY*(13) C 6 s( 19.27%)p 1.82( 35.05%)d 2.37( 45.67%) 160. (0.00008) RY*(14) C 6 s( 4.30%)p14.41( 61.90%)d 7.87( 33.81%) 161. (0.00005) RY*(15) C 6 s( 0.90%)p37.15( 33.60%)d72.42( 65.49%) 162. (0.00002) RY*(16) C 6 s( 36.15%)p 1.44( 51.96%)d 0.33( 11.89%) 163. (0.00003) RY*(17) C 6 s( 7.38%)p 5.97( 44.06%)d 6.58( 48.56%) 164. (0.00001) RY*(18) C 6 s( 6.42%)p 7.31( 46.95%)d 7.26( 46.63%) 165. (0.00000) RY*(19) C 6 s( 72.95%)p 0.27( 19.38%)d 0.11( 7.66%) 166. (0.00000) RY*(20) C 6 s( 1.01%)p91.29( 92.29%)d 6.63( 6.70%) 167. (0.00000) RY*(21) C 6 s( 5.41%)p14.17( 76.71%)d 3.30( 17.88%) 168. (0.00000) RY*(22) C 6 s( 6.77%)p 0.43( 2.89%)d13.35( 90.34%) 169. (0.00307) RY*( 1) N 7 s( 0.14%)p99.99( 94.58%)d38.85( 5.28%) -0.0000 0.0008 -0.0014 0.0368 -0.0005 -0.0094 0.7111 0.0373 -0.0359 -0.0078 0.4425 0.0165 -0.0404 0.0056 -0.4886 -0.0233 0.0157 -0.0063 0.0891 0.0393 0.0251 0.0109 -0.0821 0.0135 -0.1822 -0.0440 0.0217 170. (0.00247) RY*( 2) N 7 s( 0.14%)p99.99( 90.60%)d66.06( 9.26%) -0.0000 0.0024 -0.0063 0.0368 -0.0010 0.0037 -0.4056 -0.0031 0.0077 0.0006 -0.2565 -0.0302 0.0013 0.0002 -0.8202 -0.0235 -0.0383 0.0786 -0.0629 0.2370 -0.0171 -0.0694 -0.0752 0.0936 0.0618 -0.0510 0.0184 171. (0.00039) RY*( 3) N 7 s( 5.93%)p 3.65( 21.63%)d12.21( 72.43%) -0.0000 0.0054 0.0469 0.2389 0.0064 0.0197 0.2447 -0.0771 0.0596 -0.0438 -0.3183 -0.0726 -0.1517 0.0020 0.0863 0.0872 0.0043 0.7435 -0.1107 0.0682 -0.0350 -0.0401 -0.0265 0.1900 -0.1410 0.2805 -0.1280 172. (0.00036) RY*( 4) N 7 s( 46.67%)p 0.72( 33.62%)d 0.42( 19.71%) 0.0000 0.0221 0.6310 0.2609 0.0062 -0.0127 -0.2136 0.1122 0.1305 0.0227 0.3597 -0.2950 -0.1780 0.0012 0.0426 -0.0948 0.0370 -0.0237 -0.0845 0.2370 -0.1035 0.2918 -0.0402 -0.1020 -0.0193 0.1487 -0.0533 173. (0.00029) RY*( 5) N 7 s( 3.95%)p11.64( 45.99%)d12.67( 50.06%) -0.0000 -0.0041 0.1759 -0.0919 0.0099 0.0208 0.1107 0.5380 -0.0223 0.0014 -0.2856 -0.1105 -0.2296 -0.0044 0.0016 -0.1018 0.0207 -0.2862 0.0398 -0.2048 0.0731 0.0122 -0.0156 0.6010 -0.0800 0.0431 -0.0014 174. (0.00025) RY*( 6) N 7 s( 19.68%)p 1.40( 27.53%)d 2.68( 52.79%) 0.0000 -0.0035 0.4238 -0.1306 0.0095 -0.0160 0.1843 0.0058 0.0441 -0.0016 -0.2619 -0.1528 0.0208 -0.0030 -0.1039 0.3558 -0.0969 -0.1754 0.0207 -0.1577 0.1337 -0.4598 0.0379 -0.4086 0.1132 0.2376 -0.0701 175. (0.00016) RY*( 7) N 7 s( 19.59%)p 3.16( 61.89%)d 0.94( 18.51%) -0.0000 -0.0169 0.4401 -0.0085 -0.0432 0.0034 0.0717 -0.0758 -0.1222 0.0071 -0.1959 0.6901 -0.0071 0.0005 0.0174 0.2772 -0.0340 -0.0031 -0.0063 0.0759 -0.0403 0.2830 -0.1239 0.0323 -0.0580 -0.2726 0.0599 176. (0.00008) RY*( 8) N 7 s( 1.79%)p19.61( 35.17%)d35.15( 63.04%) 177. (0.00004) RY*( 9) N 7 s( 7.66%)p 8.80( 67.40%)d 3.25( 24.94%) 178. (0.00004) RY*(10) N 7 s( 18.74%)p 2.10( 39.36%)d 2.24( 41.90%) 179. (0.00002) RY*(11) N 7 s( 7.62%)p 8.27( 62.99%)d 3.86( 29.39%) 180. (0.00002) RY*(12) N 7 s( 46.06%)p 0.59( 27.28%)d 0.58( 26.66%) 181. (0.00002) RY*(13) N 7 s( 2.51%)p 8.32( 20.90%)d30.50( 76.59%) 182. (0.00000) RY*(14) N 7 s( 0.23%)p17.66( 4.00%)d99.99( 95.77%) 183. (0.00000) RY*(15) N 7 s( 98.87%)p 0.01( 0.72%)d 0.00( 0.41%) 184. (0.00000) RY*(16) N 7 s( 0.03%)p39.84( 1.01%)d99.99( 98.96%) 185. (0.00000) RY*(17) N 7 s( 3.80%)p24.47( 93.11%)d 0.81( 3.09%) 186. (0.00000) RY*(18) N 7 s( 1.00%)p 3.50( 3.51%)d95.13( 95.48%) 187. (0.00000) RY*(19) N 7 s( 0.06%)p99.99( 98.37%)d25.59( 1.57%) 188. (0.00000) RY*(20) N 7 s( 0.65%)p 8.40( 5.44%)d99.99( 93.92%) 189. (0.00000) RY*(21) N 7 s( 12.10%)p 5.26( 63.66%)d 2.00( 24.24%) 190. (0.00000) RY*(22) N 7 s( 2.99%)p 0.53( 1.58%)d31.94( 95.43%) 191. (0.00185) RY*( 1) H 8 s( 99.36%)p 0.01( 0.64%) -0.0106 0.9967 -0.0022 0.0779 -0.0009 -0.0182 192. (0.00048) RY*( 2) H 8 s( 0.99%)p99.86( 99.01%) -0.0041 0.0019 0.0995 0.2036 0.1845 0.9563 193. (0.00019) RY*( 3) H 8 s( 3.43%)p28.13( 96.57%) -0.0067 -0.0055 0.1851 0.0365 0.9588 -0.2121 194. (0.00017) RY*( 4) H 8 s( 76.12%)p 0.31( 23.88%) 0.0111 0.0390 0.8715 -0.4662 -0.1422 0.0360 195. (0.00002) RY*( 5) H 8 s( 20.16%)p 3.96( 79.84%) 196. (0.00084) RY*( 1) H 9 s( 92.81%)p 0.08( 7.19%) -0.0037 0.9634 -0.0073 0.1905 -0.1649 -0.0915 197. (0.00051) RY*( 2) H 9 s( 0.52%)p99.99( 99.48%) -0.0015 0.0693 -0.0205 0.2445 0.1591 0.9538 198. (0.00021) RY*( 3) H 9 s( 84.42%)p 0.18( 15.58%) 0.0060 0.0757 0.9157 -0.0297 0.3912 -0.0434 199. (0.00012) RY*( 4) H 9 s( 12.65%)p 6.90( 87.35%) 0.0020 -0.2476 0.2553 0.7836 -0.5006 -0.0939 200. (0.00002) RY*( 5) H 9 s( 9.64%)p 9.38( 90.36%) 201. (0.00074) RY*( 1) H 10 s( 99.92%)p 0.00( 0.08%) -0.0016 0.9996 0.0005 -0.0267 0.0015 0.0072 202. (0.00024) RY*( 2) H 10 s( 0.20%)p99.99( 99.80%) 0.0004 0.0006 0.0445 -0.2419 -0.1436 -0.9586 203. (0.00016) RY*( 3) H 10 s( 79.95%)p 0.25( 20.05%) 0.0087 0.0065 0.8941 0.2576 0.3581 -0.0771 204. (0.00004) RY*( 4) H 10 s( 11.67%)p 7.57( 88.33%) 205. (0.00004) RY*( 5) H 10 s( 8.30%)p11.04( 91.70%) 206. (0.00025) RY*( 1) H 11 s( 93.42%)p 0.07( 6.58%) -0.0055 0.9557 -0.1446 -0.2526 0.0316 0.0310 207. (0.00018) RY*( 2) H 11 s( 89.18%)p 0.12( 10.82%) 0.0054 0.2115 0.9203 0.2552 0.0537 -0.2006 208. (0.00015) RY*( 3) H 11 s( 1.49%)p66.33( 98.51%) 0.0003 0.0539 0.1093 0.2744 0.1368 0.9440 209. (0.00005) RY*( 4) H 11 s( 1.29%)p76.67( 98.71%) 210. (0.00003) RY*( 5) H 11 s( 14.67%)p 5.82( 85.33%) 211. (0.00035) RY*( 1) H 12 s( 95.30%)p 0.05( 4.70%) -0.0046 0.9753 -0.0430 -0.1380 0.1591 -0.0512 212. (0.00020) RY*( 2) H 12 s( 0.43%)p99.99( 99.57%) -0.0008 0.0594 -0.0270 0.2330 0.1400 0.9601 213. (0.00017) RY*( 3) H 12 s( 92.51%)p 0.08( 7.49%) 0.0045 0.1006 0.9566 0.1215 -0.2437 0.0267 214. (0.00003) RY*( 4) H 12 s( 9.13%)p 9.95( 90.87%) 215. (0.00004) RY*( 5) H 12 s( 2.67%)p36.42( 97.33%) 216. (0.00072) RY*( 1) H 13 s( 98.98%)p 0.01( 1.02%) -0.0023 0.9949 -0.0011 0.0996 0.0090 0.0142 217. (0.00021) RY*( 2) H 13 s( 5.52%)p17.11( 94.48%) 0.0020 -0.0380 0.2319 0.2513 -0.0266 0.9386 218. (0.00016) RY*( 3) H 13 s( 80.02%)p 0.25( 19.98%) 0.0075 0.0247 0.8942 -0.1769 -0.3674 -0.1830 219. (0.00004) RY*( 4) H 13 s( 13.43%)p 6.45( 86.57%) 220. (0.00003) RY*( 5) H 13 s( 2.09%)p46.78( 97.91%) 221. (0.01727) RY*( 1) N 14 s( 0.40%)p99.99( 96.84%)d 6.85( 2.76%) 0.0000 0.0024 0.0548 0.0318 0.0020 0.0122 0.2469 0.0085 0.0013 -0.0590 -0.9113 0.0320 0.0206 -0.0185 -0.2673 0.0015 0.0086 -0.1400 -0.0153 -0.0478 0.0031 -0.0618 0.0000 0.0357 -0.0003 -0.0164 -0.0088 222. (0.00871) RY*( 2) N 14 s( 11.86%)p 4.50( 53.42%)d 2.93( 34.72%) 0.0000 0.0450 0.2931 0.1750 -0.0077 -0.0442 -0.5972 -0.2732 0.0231 -0.0060 -0.0741 -0.0245 0.0068 -0.0178 -0.2904 -0.0960 0.0191 0.2495 0.0015 0.1835 0.0431 -0.2000 0.0168 0.4444 0.0314 0.0968 -0.0357 223. (0.00733) RY*( 3) N 14 s( 0.77%)p 1.87( 1.44%)d99.99( 97.79%) 0.0000 -0.0129 0.0816 -0.0292 0.0014 0.0214 -0.0042 0.0047 -0.0063 0.0032 -0.0220 -0.0855 0.0073 -0.0417 0.0556 -0.0251 0.0228 0.1981 -0.0247 0.2582 -0.0272 -0.6735 0.0129 -0.4344 0.0136 -0.4760 0.0379 224. (0.00400) RY*( 4) N 14 s( 27.18%)p 1.10( 30.03%)d 1.57( 42.79%) -0.0000 0.0359 0.5098 -0.0973 -0.0340 -0.0161 -0.4278 0.2457 0.0324 -0.0020 -0.0222 0.0346 -0.0013 -0.0005 -0.2086 0.1018 0.0055 -0.2095 0.0104 -0.1613 -0.0174 0.3270 -0.0348 -0.4799 0.0045 -0.1348 0.0306 225. (0.00315) RY*( 5) N 14 s( 1.67%)p 3.79( 6.35%)d54.94( 91.97%) 0.0000 0.0003 0.1137 0.0615 0.0047 -0.0044 0.0389 -0.0020 0.0236 -0.0243 0.2208 -0.0151 -0.0018 -0.0037 -0.1040 -0.0302 -0.0089 -0.8137 0.0451 -0.1245 0.0113 -0.3762 0.0037 0.2807 -0.0269 -0.1377 -0.0058 226. (0.00235) RY*( 6) N 14 s( 4.58%)p17.05( 78.13%)d 3.77( 17.29%) 0.0000 -0.0090 0.1911 0.0936 0.0213 -0.0244 0.4484 0.0694 0.0339 -0.0084 0.3057 0.0629 0.0267 0.0211 -0.6791 0.0928 -0.0719 0.1504 -0.0146 0.1198 0.0694 -0.1042 0.0132 -0.1460 -0.0048 0.3087 -0.0567 227. (0.00062) RY*( 7) N 14 s( 48.36%)p 0.68( 33.08%)d 0.38( 18.56%) 0.0000 -0.0234 0.6895 -0.0377 0.0791 -0.0405 0.3307 -0.1900 0.0964 -0.0018 0.0120 0.0018 -0.0169 -0.0258 0.4011 -0.0605 0.0931 0.1789 -0.0693 -0.3436 -0.0101 -0.0943 -0.0017 0.1048 0.0039 0.0961 -0.0388 228. (0.00027) RY*( 8) N 14 s( 5.70%)p 5.44( 31.00%)d11.10( 63.29%) -0.0000 0.0237 -0.1519 0.1827 0.0047 0.0138 -0.2203 0.2493 0.0030 0.0103 -0.0674 0.2653 -0.2261 -0.0015 0.1180 0.2408 -0.0328 0.0711 0.1065 -0.3978 0.2263 -0.3693 0.3142 -0.1392 -0.0642 0.3595 -0.1385 229. (0.00010) RY*( 9) N 14 s( 3.75%)p14.84( 55.70%)d10.80( 40.55%) 0.0000 -0.0087 0.1833 -0.0612 -0.0105 -0.0116 0.0590 -0.0979 0.0207 0.0049 -0.0366 0.5765 -0.2775 -0.0034 0.1910 0.2604 -0.1683 -0.1252 0.1629 0.5378 -0.1833 0.0734 0.1130 0.0397 -0.1267 0.0335 0.0598 230. (0.00008) RY*(10) N 14 s( 5.56%)p10.68( 59.39%)d 6.31( 35.05%) 231. (0.00004) RY*(11) N 14 s( 65.18%)p 0.23( 14.96%)d 0.30( 19.87%) 232. (0.00003) RY*(12) N 14 s( 3.15%)p15.17( 47.78%)d15.58( 49.07%) 233. (0.00000) RY*(13) N 14 s( 3.18%)p29.87( 95.12%)d 0.53( 1.70%) 234. (0.00001) RY*(14) N 14 s( 9.43%)p 1.46( 13.80%)d 8.14( 76.77%) 235. (0.00000) RY*(15) N 14 s( 0.18%)p99.99( 91.06%)d47.40( 8.75%) 236. (0.00001) RY*(16) N 14 s( 1.51%)p 3.02( 4.55%)d62.42( 93.94%) 237. (0.00000) RY*(17) N 14 s( 98.83%)p 0.00( 0.34%)d 0.01( 0.84%) 238. (0.00001) RY*(18) N 14 s( 2.23%)p 1.62( 3.62%)d42.17( 94.15%) 239. (0.00001) RY*(19) N 14 s( 1.73%)p47.68( 82.55%)d 9.08( 15.72%) 240. (0.00001) RY*(20) N 14 s( 0.23%)p 6.82( 1.60%)d99.99( 98.17%) 241. (0.00000) RY*(21) N 14 s( 0.91%)p99.99( 95.67%)d 3.75( 3.42%) 242. (0.00000) RY*(22) N 14 s( 3.67%)p 1.09( 3.99%)d25.15( 92.34%) 243. (0.00341) RY*( 1) O 15 s( 12.45%)p 6.83( 85.12%)d 0.20( 2.43%) -0.0000 0.0047 0.3517 0.0281 -0.0006 0.0134 -0.8643 -0.0103 -0.0202 0.0078 0.2811 -0.0141 -0.0675 0.0079 -0.1331 -0.0215 -0.0366 0.0276 0.0777 0.0857 0.0263 0.0311 -0.0063 0.0637 0.0376 -0.0499 0.0226 244. (0.00190) RY*( 2) O 15 s( 0.15%)p99.99( 95.12%)d31.24( 4.73%) -0.0000 -0.0000 -0.0226 0.0317 -0.0002 0.0064 0.2394 -0.0573 0.0085 0.0049 0.3474 -0.0636 -0.0021 -0.0184 -0.8659 0.1216 -0.0290 -0.0194 -0.0483 -0.0580 0.0239 0.1327 0.0801 0.0676 0.0303 0.0311 0.1008 245. (0.00070) RY*( 3) O 15 s( 55.26%)p 0.54( 29.63%)d 0.27( 15.11%) 0.0000 -0.0033 0.6611 0.3399 -0.0048 0.0161 0.1558 -0.1583 -0.0815 -0.0043 -0.4065 0.0866 -0.2021 0.0034 -0.1195 -0.0100 -0.1099 -0.2689 0.0200 -0.1501 0.0285 0.0115 0.0343 -0.2231 0.0047 -0.0606 -0.0174 246. (0.00023) RY*( 4) O 15 s( 54.23%)p 0.58( 31.35%)d 0.27( 14.42%) 0.0000 -0.0034 -0.4919 0.5477 0.0185 -0.0028 -0.2502 -0.3466 0.0351 -0.0110 -0.2846 0.0865 0.1142 -0.0047 -0.1406 -0.0740 0.0517 -0.2203 -0.0094 0.0218 -0.0271 -0.0382 0.0310 0.2254 -0.1354 -0.1496 -0.0214 247. (0.00015) RY*( 5) O 15 s( 4.61%)p10.78( 49.72%)d 9.90( 45.66%) -0.0000 0.0175 0.1999 0.0751 0.0147 0.0160 0.2271 -0.2748 -0.0196 0.0564 0.5347 0.0602 0.0035 0.0266 0.2752 -0.0195 0.0007 -0.3722 0.0592 -0.0215 0.0059 -0.3479 0.0625 0.4294 -0.0680 -0.0116 -0.0016 248. (0.00011) RY*( 6) O 15 s( 17.20%)p 4.16( 71.57%)d 0.65( 11.22%) 0.0000 0.0013 0.0007 0.4145 -0.0150 0.0004 0.0571 0.4941 0.1077 0.0006 0.0726 -0.6297 -0.2057 0.0016 0.0690 0.0889 -0.0012 -0.1261 -0.1122 0.2042 -0.1136 -0.0453 -0.0676 0.0653 0.0002 -0.1340 0.0176 249. (0.00004) RY*( 7) O 15 s( 7.19%)p 6.92( 49.70%)d 6.00( 43.12%) 250. (0.00005) RY*( 8) O 15 s( 5.08%)p 7.33( 37.27%)d11.34( 57.65%) 251. (0.00001) RY*( 9) O 15 s( 5.77%)p 3.95( 22.81%)d12.37( 71.42%) 252. (0.00001) RY*(10) O 15 s( 4.12%)p12.71( 52.30%)d10.59( 43.58%) 253. (0.00001) RY*(11) O 15 s( 5.88%)p14.46( 84.99%)d 1.55( 9.14%) 254. (0.00000) RY*(12) O 15 s( 1.06%)p91.99( 97.96%)d 0.92( 0.98%) 255. (0.00000) RY*(13) O 15 s( 0.48%)p99.99( 95.97%)d 7.33( 3.54%) 256. (0.00000) RY*(14) O 15 s( 1.74%)p 2.32( 4.05%)d54.02( 94.21%) 257. (0.00000) RY*(15) O 15 s( 21.43%)p 2.62( 56.15%)d 1.05( 22.41%) 258. (0.00000) RY*(16) O 15 s( 0.25%)p 2.36( 0.60%)d99.99( 99.15%) 259. (0.00001) RY*(17) O 15 s( 1.26%)p15.28( 19.22%)d63.20( 79.52%) 260. (0.00000) RY*(18) O 15 s( 0.32%)p11.50( 3.73%)d99.99( 95.94%) 261. (0.00000) RY*(19) O 15 s( 99.91%)p 0.00( 0.06%)d 0.00( 0.04%) 262. (0.00000) RY*(20) O 15 s( 0.69%)p 2.97( 2.05%)d99.99( 97.25%) 263. (0.00001) RY*(21) O 15 s( 0.61%)p15.07( 9.22%)d99.99( 90.17%) 264. (0.00000) RY*(22) O 15 s( 0.26%)p 9.68( 2.51%)d99.99( 97.23%) 265. (0.00341) RY*( 1) O 16 s( 9.32%)p 9.51( 88.70%)d 0.21( 1.97%) -0.0000 0.0059 0.2989 0.0622 -0.0004 0.0127 -0.6881 -0.0399 -0.0384 -0.0001 -0.4674 0.0189 0.0387 0.0064 -0.4355 0.0190 0.0030 -0.0107 -0.0263 0.0529 0.0161 0.0209 -0.0510 0.0599 0.0796 -0.0538 -0.0030 266. (0.00174) RY*( 2) O 16 s( 0.52%)p99.99( 94.28%)d10.10( 5.21%) 0.0000 -0.0005 0.0717 -0.0038 -0.0003 -0.0036 -0.2875 0.0573 -0.0254 0.0009 -0.3290 0.0913 0.0081 0.0037 0.8564 -0.0719 0.0303 -0.0715 0.0114 -0.0020 -0.0930 0.1303 0.0840 0.0554 0.0598 0.0863 0.0043 267. (0.00067) RY*( 3) O 16 s( 35.17%)p 1.27( 44.61%)d 0.58( 20.23%) -0.0000 -0.0089 0.3405 0.4854 -0.0066 0.0041 -0.2520 -0.2241 -0.1308 0.0205 0.5373 -0.0081 0.1032 0.0087 0.1063 -0.0624 0.0082 0.0663 -0.0292 -0.0642 0.0132 0.1675 0.0083 -0.4004 0.0014 0.0160 -0.0632 268. (0.00030) RY*( 4) O 16 s( 39.32%)p 0.83( 32.54%)d 0.72( 28.13%) -0.0000 -0.0010 0.5803 -0.2370 -0.0175 -0.0009 0.1885 0.2281 -0.1355 0.0081 0.0943 0.4086 0.0860 -0.0111 -0.0278 0.1870 0.0197 -0.4579 0.1617 0.0723 -0.0044 -0.1479 0.0062 -0.0428 0.0063 0.1254 -0.0270 269. (0.00014) RY*( 5) O 16 s( 21.28%)p 2.64( 56.26%)d 1.06( 22.46%) 0.0000 0.0084 0.4578 -0.0554 0.0055 0.0170 0.3481 -0.3115 -0.0961 -0.0380 -0.1922 -0.5131 0.1254 -0.0084 0.0153 -0.1225 0.0469 0.1370 -0.0291 0.3142 -0.0777 0.1542 -0.0001 0.1669 -0.0362 0.2133 -0.0418 270. (0.00011) RY*( 6) O 16 s( 6.87%)p 7.21( 49.56%)d 6.34( 43.57%) -0.0000 0.0127 0.0701 0.2521 0.0107 0.0394 0.2316 -0.0371 0.0507 -0.0285 -0.2622 0.5708 -0.1706 -0.0077 -0.0514 -0.0916 -0.0308 0.5529 0.0033 0.1384 -0.0021 -0.0879 0.0185 -0.1311 -0.0006 0.2854 -0.0643 271. (0.00008) RY*( 7) O 16 s( 12.20%)p 2.90( 35.43%)d 4.29( 52.36%) 272. (0.00004) RY*( 8) O 16 s( 1.59%)p37.41( 59.46%)d24.50( 38.95%) 273. (0.00004) RY*( 9) O 16 s( 20.95%)p 2.98( 62.41%)d 0.79( 16.64%) 274. (0.00003) RY*(10) O 16 s( 7.90%)p 6.40( 50.55%)d 5.26( 41.55%) 275. (0.00000) RY*(11) O 16 s( 3.23%)p29.17( 94.08%)d 0.84( 2.70%) 276. (0.00000) RY*(12) O 16 s( 0.45%)p99.99( 99.09%)d 1.00( 0.45%) 277. (0.00000) RY*(13) O 16 s( 12.27%)p 4.59( 56.29%)d 2.56( 31.43%) 278. (0.00000) RY*(14) O 16 s( 0.23%)p17.72( 4.11%)d99.99( 95.66%) 279. (0.00000) RY*(15) O 16 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 280. (0.00000) RY*(16) O 16 s( 0.09%)p29.74( 2.56%)d99.99( 97.36%) 281. (0.00000) RY*(17) O 16 s( 4.27%)p 6.37( 27.22%)d16.03( 68.51%) 282. (0.00000) RY*(18) O 16 s( 0.13%)p27.47( 3.51%)d99.99( 96.36%) 283. (0.00001) RY*(19) O 16 s( 17.37%)p 1.40( 24.33%)d 3.36( 58.30%) 284. (0.00000) RY*(20) O 16 s( 2.76%)p 1.08( 2.97%)d34.18( 94.27%) 285. (0.00000) RY*(21) O 16 s( 3.99%)p 2.94( 11.74%)d21.09( 84.27%) 286. (0.00000) RY*(22) O 16 s( 0.19%)p 6.57( 1.23%)d99.99( 98.59%) 287. (0.00119) RY*( 1) H 17 s( 96.65%)p 0.03( 3.35%) -0.0026 0.9831 -0.0001 0.1554 -0.0625 -0.0738 288. (0.00015) RY*( 2) H 17 s( 2.63%)p37.07( 97.37%) 0.0007 0.0502 0.1541 0.0520 0.9839 -0.0552 289. (0.00011) RY*( 3) H 17 s( 5.07%)p18.73( 94.93%) 0.0109 -0.0695 0.2138 0.7318 -0.0326 0.6424 290. (0.00007) RY*( 4) H 17 s( 93.01%)p 0.08( 6.99%) 291. (0.00004) RY*( 5) H 17 s( 2.68%)p36.26( 97.32%) 292. (0.01965) BD*( 1) C 1 - C 2 ( 46.51%) 0.6819* C 1 s( 31.87%)p 2.14( 68.06%)d 0.00( 0.07%) 0.0000 -0.5643 -0.0161 0.0035 0.0001 -0.4438 -0.0128 0.0042 0.0010 0.6842 -0.0137 -0.0044 -0.0017 0.1223 0.0115 -0.0029 0.0019 0.0176 0.0051 0.0090 -0.0022 -0.0040 -0.0019 0.0088 0.0024 0.0130 -0.0016 ( 53.49%) -0.7314* C 2 s( 30.68%)p 2.25( 69.18%)d 0.00( 0.14%) -0.0001 -0.5539 0.0034 0.0045 0.0001 0.4701 -0.0253 0.0051 -0.0032 -0.6827 -0.0114 -0.0119 0.0019 -0.0600 0.0139 -0.0003 -0.0007 0.0160 0.0084 0.0052 -0.0029 0.0017 -0.0027 0.0156 0.0017 0.0283 -0.0044 293. (0.03254) BD*( 1) C 1 - C 6 ( 49.75%) 0.7053* C 1 s( 29.18%)p 2.42( 70.70%)d 0.00( 0.12%) -0.0001 -0.5402 -0.0083 0.0028 -0.0003 -0.3331 -0.0055 0.0022 0.0007 -0.7143 0.0055 0.0056 0.0033 0.2926 0.0038 -0.0052 0.0013 -0.0164 -0.0042 0.0102 -0.0003 0.0173 0.0001 0.0174 0.0029 0.0138 -0.0029 ( 50.25%) -0.7089* C 6 s( 32.00%)p 2.12( 67.95%)d 0.00( 0.05%) -0.0000 -0.5655 -0.0147 0.0007 0.0005 0.3939 0.0059 -0.0030 -0.0020 0.6910 0.0283 -0.0093 -0.0028 -0.2143 -0.0019 0.0036 -0.0001 -0.0111 0.0077 0.0056 0.0011 0.0070 -0.0018 0.0044 -0.0054 0.0112 0.0038 294. (0.14872) BD*( 1) C 1 - N 14 ( 61.90%) 0.7868* C 1 s( 18.15%)p 4.50( 81.69%)d 0.01( 0.16%) -0.0001 0.4260 0.0036 0.0052 0.0005 -0.8088 0.0088 -0.0054 0.0029 -0.1040 0.0037 -0.0026 -0.0014 -0.3897 0.0009 -0.0003 -0.0014 0.0054 0.0006 0.0278 0.0011 -0.0006 0.0029 0.0250 0.0064 -0.0102 0.0016 ( 38.10%) -0.6173* N 14 s( 31.92%)p 2.13( 68.03%)d 0.00( 0.05%) 0.0002 0.5627 0.0501 -0.0002 0.0002 0.7600 0.0286 -0.0209 -0.0004 0.0966 0.0069 -0.0034 0.0001 0.3034 0.0070 -0.0061 0.0004 0.0082 -0.0003 0.0091 0.0014 -0.0044 0.0007 0.0181 0.0005 0.0007 -0.0004 295. (0.01592) BD*( 1) C 1 - H 17 ( 35.75%) 0.5979* C 1 s( 20.83%)p 3.80( 79.06%)d 0.01( 0.11%) 0.0002 -0.4559 0.0211 -0.0047 0.0006 0.1893 0.0055 0.0008 -0.0003 -0.0981 -0.0081 -0.0008 -0.0001 -0.8631 -0.0044 -0.0037 -0.0049 -0.0005 0.0018 0.0117 0.0014 -0.0099 0.0007 0.0005 -0.0003 -0.0286 -0.0030 ( 64.25%) -0.8016* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0002 -0.0021 0.0019 0.0192 296. (0.01349) BD*( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 38.94%)p 1.57( 60.96%)d 0.00( 0.11%) -0.0000 -0.6237 0.0203 -0.0016 -0.0009 -0.7525 0.0221 -0.0088 -0.0022 -0.0296 -0.0386 -0.0059 -0.0010 0.2006 -0.0034 0.0022 0.0017 -0.0078 -0.0009 0.0143 0.0029 0.0022 -0.0002 -0.0175 -0.0104 0.0199 -0.0017 ( 50.04%) -0.7074* C 3 s( 37.28%)p 1.68( 62.60%)d 0.00( 0.12%) -0.0001 -0.6104 0.0165 -0.0018 -0.0002 0.7643 -0.0154 0.0102 0.0017 0.0492 -0.0390 -0.0028 -0.0007 -0.1937 0.0088 -0.0028 -0.0006 0.0047 -0.0018 0.0149 0.0012 0.0013 -0.0011 -0.0188 -0.0106 0.0214 -0.0029 297. (0.07038) BD*( 2) C 2 - C 3 ( 52.05%) 0.7215* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.08%) -0.0001 -0.0043 0.0014 0.0028 0.0003 0.2562 0.0028 -0.0014 -0.0003 0.0957 -0.0015 -0.0005 0.0004 0.9613 0.0128 -0.0101 0.0044 0.0072 -0.0002 0.0194 0.0068 0.0157 -0.0050 0.0024 0.0023 -0.0086 -0.0038 ( 47.95%) -0.6924* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0001 0.0062 0.0016 0.0001 0.0004 0.2424 0.0028 -0.0021 0.0010 0.1061 0.0030 -0.0003 0.0010 0.9638 0.0137 -0.0115 0.0051 0.0004 -0.0004 -0.0195 -0.0034 0.0146 -0.0034 -0.0063 -0.0007 0.0065 0.0020 298. (0.01215) BD*( 1) C 2 - H 13 ( 37.25%) 0.6103* C 2 s( 30.22%)p 2.31( 69.73%)d 0.00( 0.05%) -0.0003 0.5494 0.0189 0.0022 -0.0008 -0.3799 -0.0121 0.0004 0.0019 -0.7224 -0.0057 0.0060 0.0010 0.1756 0.0075 -0.0025 0.0006 0.0114 0.0088 -0.0060 0.0012 -0.0079 -0.0025 -0.0077 -0.0056 -0.0086 -0.0026 ( 62.75%) -0.7921* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0005 0.0088 0.0195 -0.0040 299. (0.01719) BD*( 1) C 3 - C 4 ( 50.26%) 0.7090* C 3 s( 32.72%)p 2.05( 67.16%)d 0.00( 0.12%) 0.0001 0.5719 -0.0095 -0.0019 0.0002 0.3668 -0.0427 0.0016 -0.0025 0.7104 0.0075 0.0117 -0.0024 -0.1741 0.0101 -0.0021 0.0007 0.0097 0.0084 -0.0077 0.0019 -0.0099 -0.0016 -0.0173 -0.0039 -0.0233 0.0048 ( 49.74%) -0.7052* C 4 s( 34.44%)p 1.90( 65.46%)d 0.00( 0.10%) 0.0000 0.5868 -0.0067 -0.0022 -0.0005 -0.3291 -0.0307 0.0075 0.0002 -0.7143 0.0290 0.0079 0.0036 0.1848 0.0044 -0.0030 -0.0006 0.0154 0.0067 -0.0107 0.0023 -0.0096 -0.0019 -0.0055 -0.0064 -0.0204 0.0031 300. (0.01368) BD*( 1) C 3 - H 12 ( 37.48%) 0.6122* C 3 s( 29.89%)p 2.34( 70.07%)d 0.00( 0.04%) -0.0004 0.5463 0.0207 -0.0001 -0.0004 0.4686 0.0120 -0.0032 -0.0009 -0.6919 -0.0146 0.0041 0.0014 -0.0452 -0.0013 0.0004 0.0001 -0.0149 -0.0082 -0.0005 0.0005 0.0014 0.0011 -0.0064 -0.0035 -0.0087 -0.0033 ( 62.52%) -0.7907* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 0.0011 -0.0104 0.0178 0.0008 301. (0.01217) BD*( 1) C 4 - C 5 ( 51.00%) 0.7142* C 4 s( 36.78%)p 1.72( 63.11%)d 0.00( 0.11%) 0.0000 0.6063 -0.0140 0.0007 0.0004 -0.3966 -0.0228 0.0088 -0.0024 0.6865 -0.0348 -0.0081 -0.0000 0.0215 0.0106 -0.0011 0.0006 -0.0204 -0.0086 -0.0064 0.0034 -0.0012 0.0020 -0.0061 -0.0056 -0.0230 0.0013 ( 49.00%) -0.7000* C 5 s( 37.31%)p 1.68( 62.57%)d 0.00( 0.11%) -0.0000 0.6105 -0.0222 0.0013 -0.0003 0.4134 -0.0397 -0.0014 0.0000 -0.6730 -0.0037 0.0105 -0.0018 0.0045 0.0112 -0.0010 0.0002 -0.0113 -0.0101 -0.0047 0.0030 -0.0052 0.0022 -0.0168 -0.0045 -0.0226 0.0005 302. (0.14491) BD*( 2) C 4 - C 5 ( 58.59%) 0.7655* C 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) -0.0000 -0.0057 0.0013 0.0005 0.0002 0.2581 0.0019 0.0033 0.0009 0.1242 0.0022 0.0024 0.0004 0.9574 0.0093 0.0127 0.0045 0.0005 0.0020 -0.0228 0.0004 0.0155 0.0064 -0.0084 -0.0008 0.0079 -0.0023 ( 41.41%) -0.6435* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0038 0.0008 0.0000 -0.0001 0.2476 0.0039 0.0031 0.0007 0.1550 0.0011 0.0017 0.0008 0.9558 0.0120 0.0110 0.0048 -0.0076 0.0003 -0.0088 0.0042 -0.0224 -0.0018 0.0006 0.0014 0.0109 -0.0019 303. (0.01074) BD*( 1) C 4 - H 11 ( 37.96%) 0.6161* C 4 s( 28.65%)p 2.49( 71.29%)d 0.00( 0.06%) 0.0004 -0.5350 -0.0168 -0.0012 0.0000 -0.8155 -0.0195 -0.0058 -0.0002 -0.0067 -0.0021 0.0002 0.0001 0.2176 0.0055 0.0016 0.0002 -0.0021 -0.0003 0.0091 0.0037 -0.0001 -0.0004 -0.0185 -0.0085 0.0058 0.0027 ( 62.04%) -0.7877* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0005 -0.0007 0.0197 0.0012 -0.0055 304. (0.02285) BD*( 1) C 5 - C 6 ( 51.89%) 0.7203* C 5 s( 32.69%)p 2.05( 67.16%)d 0.00( 0.15%) 0.0002 0.5717 -0.0067 -0.0011 0.0012 -0.7927 0.0114 0.0114 0.0015 0.0330 -0.0301 0.0016 -0.0021 0.2022 0.0019 -0.0030 0.0002 0.0027 0.0005 -0.0178 -0.0010 -0.0050 0.0024 0.0214 0.0102 -0.0248 0.0032 ( 48.11%) -0.6936* C 6 s( 36.95%)p 1.71( 63.01%)d 0.00( 0.05%) 0.0000 0.6078 0.0081 -0.0007 0.0001 0.7728 0.0118 -0.0067 -0.0009 0.0026 -0.0242 0.0023 -0.0011 -0.1792 0.0025 0.0013 0.0001 0.0047 0.0005 -0.0075 0.0021 -0.0038 -0.0034 0.0123 -0.0102 -0.0095 -0.0017 305. (0.01423) BD*( 1) C 5 - H 10 ( 37.76%) 0.6145* C 5 s( 29.87%)p 2.35( 70.08%)d 0.00( 0.04%) 0.0004 -0.5460 -0.0238 0.0004 0.0008 -0.3694 0.0093 -0.0035 0.0027 -0.7209 -0.0190 -0.0019 0.0028 0.2104 0.0011 0.0014 -0.0011 -0.0073 -0.0093 0.0051 0.0003 0.0071 0.0037 0.0063 0.0067 0.0108 0.0009 ( 62.24%) -0.7889* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0010 0.0102 0.0182 -0.0057 306. (0.01573) BD*( 1) C 6 - N 7 ( 60.25%) 0.7762* C 6 s( 30.75%)p 2.25( 69.15%)d 0.00( 0.09%) -0.0000 0.5535 -0.0339 0.0016 0.0002 -0.4365 0.0216 0.0041 -0.0014 0.7060 -0.0440 -0.0054 0.0006 0.0107 0.0020 0.0009 0.0002 -0.0129 0.0169 -0.0044 -0.0042 -0.0019 -0.0026 -0.0081 0.0078 -0.0169 0.0025 ( 39.75%) -0.6305* N 7 s( 40.82%)p 1.44( 58.95%)d 0.01( 0.23%) 0.0000 0.6388 0.0106 -0.0020 0.0001 0.4145 -0.0080 -0.0043 0.0020 -0.6452 0.0071 0.0065 -0.0027 0.0350 0.0007 0.0002 0.0003 -0.0335 -0.0025 -0.0025 0.0008 -0.0025 0.0004 -0.0174 -0.0011 -0.0292 0.0005 307. (0.35410) BD*( 2) C 6 - N 7 ( 72.50%) 0.8515* C 6 s( 0.04%)p99.99( 99.83%)d 3.73( 0.13%) -0.0001 -0.0188 -0.0012 0.0008 -0.0003 0.2369 0.0016 0.0012 0.0014 0.1468 0.0055 0.0065 0.0017 0.9592 0.0058 0.0219 0.0071 0.0008 -0.0035 -0.0166 0.0075 0.0262 -0.0130 -0.0107 0.0016 0.0010 0.0010 ( 27.50%) -0.5244* N 7 s( 0.01%)p99.99( 99.92%)d 6.57( 0.07%) -0.0000 0.0103 0.0004 0.0012 0.0000 0.2002 0.0006 0.0000 0.0005 0.1909 0.0014 0.0006 0.0002 0.9605 0.0070 0.0067 0.0017 -0.0018 -0.0001 0.0141 -0.0002 -0.0215 -0.0003 0.0062 0.0004 -0.0009 0.0005 308. (0.02328) BD*( 1) N 7 - H 8 ( 26.84%) 0.5181* N 7 s( 30.26%)p 2.30( 69.60%)d 0.00( 0.14%) -0.0002 0.5501 -0.0046 -0.0005 -0.0001 -0.8181 0.0049 0.0025 0.0027 0.0271 -0.0223 0.0078 -0.0004 0.1591 0.0053 -0.0006 -0.0004 0.0112 -0.0016 -0.0103 0.0003 -0.0043 0.0016 0.0259 0.0029 -0.0212 0.0021 ( 73.16%) -0.8553* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0088 0.0001 0.0229 0.0057 -0.0017 309. (0.01186) BD*( 1) N 7 - H 9 ( 28.47%) 0.5335* N 7 s( 28.70%)p 2.48( 71.17%)d 0.00( 0.13%) 0.0003 -0.5357 0.0062 -0.0026 -0.0000 -0.3423 -0.0199 0.0061 0.0006 -0.7374 0.0140 -0.0037 0.0024 0.2237 0.0021 -0.0000 -0.0007 -0.0247 -0.0022 0.0129 -0.0012 0.0158 0.0006 0.0066 0.0036 0.0141 -0.0008 ( 71.53%) -0.8458* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0039 -0.0002 0.0111 0.0165 -0.0069 310. (0.06003) BD*( 1) N 14 - O 15 ( 51.32%) 0.7164* N 14 s( 32.84%)p 2.04( 67.05%)d 0.00( 0.10%) 0.0000 0.5721 -0.0337 -0.0010 -0.0005 -0.1601 0.0282 -0.0030 0.0007 -0.6647 0.0453 0.0051 0.0016 -0.4466 0.0260 -0.0015 0.0000 0.0125 0.0026 0.0052 0.0011 0.0214 0.0060 -0.0171 -0.0062 -0.0009 -0.0025 ( 48.68%) -0.6977* O 15 s( 25.38%)p 2.92( 74.16%)d 0.02( 0.46%) 0.0000 0.5031 -0.0254 0.0053 -0.0001 0.2151 -0.0014 -0.0018 -0.0004 0.7991 -0.0282 -0.0065 0.0006 0.2363 -0.0096 -0.0046 0.0004 0.0251 0.0014 0.0088 0.0006 0.0373 0.0027 -0.0451 -0.0032 -0.0207 -0.0011 311. (0.54101) BD*( 2) N 14 - O 15 ( 57.68%) 0.7595* N 14 s( 1.74%)p56.41( 98.04%)d 0.13( 0.22%) -0.0001 0.1316 -0.0070 -0.0003 -0.0000 -0.3866 -0.0008 -0.0072 -0.0010 -0.3561 -0.0096 -0.0078 -0.0014 0.8383 0.0328 0.0140 0.0045 0.0131 -0.0005 0.0026 -0.0024 -0.0288 0.0016 -0.0161 0.0004 -0.0305 -0.0002 ( 42.32%) -0.6505* O 15 s( 0.37%)p99.99( 99.28%)d 0.96( 0.35%) -0.0000 0.0607 -0.0029 0.0003 -0.0000 -0.2755 0.0032 -0.0034 0.0005 -0.2385 0.0004 -0.0039 0.0008 0.9272 -0.0121 0.0083 -0.0013 -0.0183 0.0000 0.0092 -0.0006 0.0412 0.0015 0.0063 0.0002 0.0370 0.0000 312. (0.09237) BD*( 1) N 14 - O 16 ( 51.87%) 0.7202* N 14 s( 33.41%)p 1.99( 66.48%)d 0.00( 0.11%) 0.0001 0.5774 -0.0263 0.0008 -0.0003 -0.4916 0.0507 -0.0018 0.0021 0.6462 -0.0306 -0.0071 -0.0012 -0.0443 0.0018 -0.0055 -0.0002 -0.0227 -0.0084 0.0022 -0.0015 -0.0081 0.0005 -0.0096 -0.0018 -0.0192 -0.0034 ( 48.13%) -0.6938* O 16 s( 23.03%)p 3.32( 76.54%)d 0.02( 0.43%) 0.0000 0.4794 -0.0213 0.0058 -0.0001 0.5957 -0.0156 -0.0042 0.0005 -0.5670 0.0252 0.0050 -0.0013 -0.2967 0.0070 -0.0033 0.0001 -0.0529 -0.0044 -0.0158 -0.0005 0.0150 0.0010 -0.0039 -0.0013 -0.0310 -0.0018 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 95.6 303.6 99.4 304.2 3.9 86.8 122.4 2.6 2. BD ( 1) C 1 - C 6 107.2 63.0 110.6 64.4 3.7 75.3 240.8 3.3 3. BD ( 1) C 1 - N 14 113.4 187.3 115.8 187.4 2.4 68.5 7.4 1.9 5. BD ( 1) C 2 - C 3 104.5 2.8 105.1 5.8 3.0 76.1 180.5 2.3 6. BD ( 2) C 2 - C 3 104.5 2.8 164.2 200.1 90.6 15.4 24.2 89.9 8. BD ( 1) C 3 - C 4 102.7 64.4 101.7 66.0 1.8 76.3 242.4 2.2 10. BD ( 1) C 4 - C 5 89.5 120.4 87.6 122.7 3.0 88.9 299.1 2.1 11. BD ( 2) C 4 - C 5 89.5 120.4 163.4 206.1 89.3 163.0 211.8 89.0 13. BD ( 1) C 5 - C 6 76.4 179.1 75.3 179.8 1.2 102.7 358.5 1.1 14. BD ( 1) C 5 - H 10 104.8 62.5 104.4 64.0 1.4 -- -- -- 15. BD ( 1) C 6 - N 7 90.8 121.9 89.0 122.1 1.8 87.2 302.5 2.1 16. BD ( 2) C 6 - N 7 90.8 121.9 163.8 213.7 89.7 15.9 43.8 92.5 17. BD ( 1) N 7 - H 8 80.4 181.1 78.6 179.1 2.7 -- -- -- 19. BD ( 1) N 14 - O 15 114.1 256.7 123.9 257.7 9.9 74.3 74.5 8.6 20. BD ( 2) N 14 - O 15 114.1 256.7 31.5 223.5 87.1 21.7 221.2 84.0 21. BD ( 1) N 14 - O 16 85.1 128.1 93.7 126.0 8.9 110.4 317.0 17.7 32. LP ( 1) O 15 -- -- 113.1 259.5 -- -- -- -- 33. LP ( 2) O 15 -- -- 101.6 162.3 -- -- -- -- 35. LP ( 2) O 16 -- -- 61.4 36.2 -- -- -- -- 36. LP ( 3) O 16 -- -- 32.5 249.7 -- -- -- -- 294. BD*( 1) C 1 - N 14 113.4 187.3 115.8 187.4 2.4 68.5 7.4 1.9 302. BD*( 2) C 4 - C 5 89.5 120.4 163.4 206.1 89.3 163.0 211.8 89.0 307. BD*( 2) C 6 - N 7 90.8 121.9 163.8 213.7 89.7 15.9 43.8 92.5 311. BD*( 2) N 14 - O 15 114.1 256.7 31.5 223.5 87.1 21.7 221.2 84.0 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 / 81. RY*( 1) C 3 1.33 1.92 0.045 1. BD ( 1) C 1 - C 2 / 82. RY*( 2) C 3 1.72 2.05 0.053 1. BD ( 1) C 1 - C 2 /147. RY*( 1) C 6 0.64 1.92 0.031 1. BD ( 1) C 1 - C 2 /221. RY*( 1) N 14 0.84 1.69 0.034 1. BD ( 1) C 1 - C 2 /293. BD*( 1) C 1 - C 6 1.33 1.03 0.033 1. BD ( 1) C 1 - C 2 /295. BD*( 1) C 1 - H 17 0.84 1.03 0.026 1. BD ( 1) C 1 - C 2 /296. BD*( 1) C 2 - C 3 1.77 1.31 0.043 1. BD ( 1) C 1 - C 2 /300. BD*( 1) C 3 - H 12 2.76 1.13 0.050 1. BD ( 1) C 1 - C 2 /306. BD*( 1) C 6 - N 7 2.87 1.18 0.052 1. BD ( 1) C 1 - C 2 /312. BD*( 1) N 14 - O 16 1.91 1.08 0.041 2. BD ( 1) C 1 - C 6 / 59. RY*( 1) C 2 0.97 1.92 0.039 2. BD ( 1) C 1 - C 6 /125. RY*( 1) C 5 1.68 1.94 0.051 2. BD ( 1) C 1 - C 6 /126. RY*( 2) C 5 0.56 1.88 0.029 2. BD ( 1) C 1 - C 6 /169. RY*( 1) N 7 1.33 1.84 0.044 2. BD ( 1) C 1 - C 6 /226. RY*( 6) N 14 0.71 1.59 0.030 2. BD ( 1) C 1 - C 6 /292. BD*( 1) C 1 - C 2 1.13 1.09 0.031 2. BD ( 1) C 1 - C 6 /298. BD*( 1) C 2 - H 13 1.46 1.14 0.037 2. BD ( 1) C 1 - C 6 /304. BD*( 1) C 5 - C 6 1.29 1.19 0.035 2. BD ( 1) C 1 - C 6 /305. BD*( 1) C 5 - H 10 1.91 1.11 0.041 2. BD ( 1) C 1 - C 6 /306. BD*( 1) C 6 - N 7 0.90 1.19 0.029 2. BD ( 1) C 1 - C 6 /309. BD*( 1) N 7 - H 9 3.26 1.07 0.053 2. BD ( 1) C 1 - C 6 /310. BD*( 1) N 14 - O 15 0.85 1.15 0.028 2. BD ( 1) C 1 - C 6 /311. BD*( 2) N 14 - O 15 1.12 0.58 0.026 3. BD ( 1) C 1 - N 14 / 36. LP ( 3) O 16 0.57 0.46 0.027 3. BD ( 1) C 1 - N 14 /243. RY*( 1) O 15 1.87 1.58 0.049 3. BD ( 1) C 1 - N 14 /265. RY*( 1) O 16 1.93 1.58 0.049 3. BD ( 1) C 1 - N 14 /294. BD*( 1) C 1 - N 14 0.53 0.91 0.020 3. BD ( 1) C 1 - N 14 /296. BD*( 1) C 2 - C 3 0.85 1.38 0.031 3. BD ( 1) C 1 - N 14 /297. BD*( 2) C 2 - C 3 0.93 0.79 0.024 3. BD ( 1) C 1 - N 14 /304. BD*( 1) C 5 - C 6 1.11 1.24 0.033 3. BD ( 1) C 1 - N 14 /307. BD*( 2) C 6 - N 7 1.23 0.69 0.029 4. BD ( 1) C 1 - H 17 / 60. RY*( 2) C 2 0.64 1.40 0.027 4. BD ( 1) C 1 - H 17 /292. BD*( 1) C 1 - C 2 0.55 0.94 0.021 4. BD ( 1) C 1 - H 17 /295. BD*( 1) C 1 - H 17 0.56 0.89 0.020 4. BD ( 1) C 1 - H 17 /296. BD*( 1) C 2 - C 3 0.84 1.17 0.028 4. BD ( 1) C 1 - H 17 /297. BD*( 2) C 2 - C 3 5.34 0.58 0.050 4. BD ( 1) C 1 - H 17 /304. BD*( 1) C 5 - C 6 1.05 1.03 0.030 4. BD ( 1) C 1 - H 17 /307. BD*( 2) C 6 - N 7 7.75 0.48 0.059 4. BD ( 1) C 1 - H 17 /310. BD*( 1) N 14 - O 15 1.46 0.99 0.034 4. BD ( 1) C 1 - H 17 /311. BD*( 2) N 14 - O 15 3.63 0.42 0.040 5. BD ( 1) C 2 - C 3 / 38. RY*( 2) C 1 2.15 1.72 0.055 5. BD ( 1) C 2 - C 3 /103. RY*( 1) C 4 1.46 1.97 0.048 5. BD ( 1) C 2 - C 3 /104. RY*( 2) C 4 1.00 2.10 0.041 5. BD ( 1) C 2 - C 3 /292. BD*( 1) C 1 - C 2 1.47 1.15 0.037 5. BD ( 1) C 2 - C 3 /294. BD*( 1) C 1 - N 14 1.03 0.91 0.028 5. BD ( 1) C 2 - C 3 /298. BD*( 1) C 2 - H 13 1.46 1.20 0.037 5. BD ( 1) C 2 - C 3 /299. BD*( 1) C 3 - C 4 2.33 1.24 0.048 5. BD ( 1) C 2 - C 3 /300. BD*( 1) C 3 - H 12 1.49 1.20 0.038 5. BD ( 1) C 2 - C 3 /303. BD*( 1) C 4 - H 11 1.56 1.19 0.039 6. BD ( 2) C 2 - C 3 /105. RY*( 3) C 4 0.59 1.76 0.030 6. BD ( 2) C 2 - C 3 /294. BD*( 1) C 1 - N 14 4.72 0.44 0.041 6. BD ( 2) C 2 - C 3 /295. BD*( 1) C 1 - H 17 3.09 0.63 0.041 6. BD ( 2) C 2 - C 3 /302. BD*( 2) C 4 - C 5 19.07 0.30 0.068 7. BD ( 1) C 2 - H 13 / 37. RY*( 1) C 1 0.55 1.43 0.025 7. BD ( 1) C 2 - H 13 / 81. RY*( 1) C 3 1.57 1.77 0.047 7. BD ( 1) C 2 - H 13 / 83. RY*( 3) C 3 0.60 2.04 0.031 7. BD ( 1) C 2 - H 13 / 86. RY*( 6) C 3 0.51 2.20 0.030 7. BD ( 1) C 2 - H 13 /211. RY*( 1) H 12 0.51 1.86 0.028 7. BD ( 1) C 2 - H 13 /293. BD*( 1) C 1 - C 6 3.30 0.87 0.048 7. BD ( 1) C 2 - H 13 /294. BD*( 1) C 1 - N 14 0.81 0.68 0.022 7. BD ( 1) C 2 - H 13 /296. BD*( 1) C 2 - C 3 1.45 1.16 0.037 7. BD ( 1) C 2 - H 13 /299. BD*( 1) C 3 - C 4 4.77 1.01 0.062 7. BD ( 1) C 2 - H 13 /300. BD*( 1) C 3 - H 12 0.77 0.97 0.025 8. BD ( 1) C 3 - C 4 / 59. RY*( 1) C 2 1.06 1.91 0.040 8. BD ( 1) C 3 - C 4 / 60. RY*( 2) C 2 1.04 1.55 0.036 8. BD ( 1) C 3 - C 4 / 61. RY*( 3) C 2 1.39 1.70 0.044 8. BD ( 1) C 3 - C 4 /125. RY*( 1) C 5 0.62 1.94 0.031 8. BD ( 1) C 3 - C 4 /126. RY*( 2) C 5 2.44 1.87 0.060 8. BD ( 1) C 3 - C 4 /296. BD*( 1) C 2 - C 3 2.59 1.32 0.052 8. BD ( 1) C 3 - C 4 /298. BD*( 1) C 2 - H 13 3.00 1.13 0.052 8. BD ( 1) C 3 - C 4 /300. BD*( 1) C 3 - H 12 0.54 1.13 0.022 8. BD ( 1) C 3 - C 4 /301. BD*( 1) C 4 - C 5 1.85 1.28 0.043 8. BD ( 1) C 3 - C 4 /305. BD*( 1) C 5 - H 10 2.78 1.10 0.049 9. BD ( 1) C 3 - H 12 / 59. RY*( 1) C 2 1.77 1.74 0.050 9. BD ( 1) C 3 - H 12 /103. RY*( 1) C 4 1.12 1.73 0.039 9. BD ( 1) C 3 - H 12 /292. BD*( 1) C 1 - C 2 5.46 0.91 0.063 9. BD ( 1) C 3 - H 12 /296. BD*( 1) C 2 - C 3 1.62 1.15 0.039 9. BD ( 1) C 3 - H 12 /298. BD*( 1) C 2 - H 13 0.64 0.96 0.022 9. BD ( 1) C 3 - H 12 /301. BD*( 1) C 4 - C 5 3.21 1.10 0.053 10. BD ( 1) C 4 - C 5 / 81. RY*( 1) C 3 1.45 1.99 0.048 10. BD ( 1) C 4 - C 5 / 82. RY*( 2) C 3 1.27 2.12 0.046 10. BD ( 1) C 4 - C 5 /147. RY*( 1) C 6 0.57 1.99 0.030 10. BD ( 1) C 4 - C 5 /148. RY*( 2) C 6 2.14 1.92 0.057 10. BD ( 1) C 4 - C 5 /299. BD*( 1) C 3 - C 4 1.66 1.24 0.040 10. BD ( 1) C 4 - C 5 /300. BD*( 1) C 3 - H 12 1.54 1.19 0.038 10. BD ( 1) C 4 - C 5 /303. BD*( 1) C 4 - H 11 0.77 1.19 0.027 10. BD ( 1) C 4 - C 5 /304. BD*( 1) C 5 - C 6 2.79 1.24 0.053 10. BD ( 1) C 4 - C 5 /305. BD*( 1) C 5 - H 10 1.58 1.16 0.038 10. BD ( 1) C 4 - C 5 /306. BD*( 1) C 6 - N 7 3.34 1.25 0.058 11. BD ( 2) C 4 - C 5 / 84. RY*( 4) C 3 0.64 1.38 0.029 11. BD ( 2) C 4 - C 5 /297. BD*( 2) C 2 - C 3 8.91 0.32 0.051 11. BD ( 2) C 4 - C 5 /302. BD*( 2) C 4 - C 5 1.52 0.30 0.020 11. BD ( 2) C 4 - C 5 /307. BD*( 2) C 6 - N 7 43.75 0.22 0.090 12. BD ( 1) C 4 - H 11 / 81. RY*( 1) C 3 1.40 1.77 0.045 12. BD ( 1) C 4 - H 11 /125. RY*( 1) C 5 1.69 1.78 0.049 12. BD ( 1) C 4 - H 11 /201. RY*( 1) H 10 0.54 1.80 0.028 12. BD ( 1) C 4 - H 11 /296. BD*( 1) C 2 - C 3 3.17 1.16 0.054 12. BD ( 1) C 4 - H 11 /300. BD*( 1) C 3 - H 12 0.55 0.97 0.021 12. BD ( 1) C 4 - H 11 /301. BD*( 1) C 4 - C 5 0.67 1.12 0.025 12. BD ( 1) C 4 - H 11 /304. BD*( 1) C 5 - C 6 5.08 1.02 0.064 12. BD ( 1) C 4 - H 11 /305. BD*( 1) C 5 - H 10 0.78 0.94 0.024 13. BD ( 1) C 5 - C 6 / 37. RY*( 1) C 1 1.33 1.64 0.042 13. BD ( 1) C 5 - C 6 /103. RY*( 1) C 4 1.60 1.95 0.050 13. BD ( 1) C 5 - C 6 /104. RY*( 2) C 4 1.37 2.08 0.048 13. BD ( 1) C 5 - C 6 /169. RY*( 1) N 7 1.18 1.88 0.042 13. BD ( 1) C 5 - C 6 /293. BD*( 1) C 1 - C 6 1.39 1.08 0.035 13. BD ( 1) C 5 - C 6 /294. BD*( 1) C 1 - N 14 1.06 0.89 0.028 13. BD ( 1) C 5 - C 6 /301. BD*( 1) C 4 - C 5 2.81 1.32 0.055 13. BD ( 1) C 5 - C 6 /303. BD*( 1) C 4 - H 11 1.94 1.17 0.043 13. BD ( 1) C 5 - C 6 /305. BD*( 1) C 5 - H 10 0.70 1.15 0.025 13. BD ( 1) C 5 - C 6 /306. BD*( 1) C 6 - N 7 1.76 1.23 0.042 13. BD ( 1) C 5 - C 6 /308. BD*( 1) N 7 - H 8 3.05 1.12 0.052 14. BD ( 1) C 5 - H 10 /103. RY*( 1) C 4 1.28 1.75 0.042 14. BD ( 1) C 5 - H 10 /104. RY*( 2) C 4 0.59 1.88 0.030 14. BD ( 1) C 5 - H 10 /151. RY*( 5) C 6 0.85 2.50 0.041 14. BD ( 1) C 5 - H 10 /293. BD*( 1) C 1 - C 6 4.76 0.88 0.058 14. BD ( 1) C 5 - H 10 /299. BD*( 1) C 3 - C 4 4.12 1.02 0.058 14. BD ( 1) C 5 - H 10 /301. BD*( 1) C 4 - C 5 1.47 1.12 0.036 14. BD ( 1) C 5 - H 10 /303. BD*( 1) C 4 - H 11 0.65 0.97 0.022 14. BD ( 1) C 5 - H 10 /306. BD*( 1) C 6 - N 7 0.59 1.03 0.022 15. BD ( 1) C 6 - N 7 / 37. RY*( 1) C 1 0.72 1.84 0.033 15. BD ( 1) C 6 - N 7 /125. RY*( 1) C 5 0.87 2.18 0.039 15. BD ( 1) C 6 - N 7 /292. BD*( 1) C 1 - C 2 0.74 1.34 0.028 15. BD ( 1) C 6 - N 7 /293. BD*( 1) C 1 - C 6 0.80 1.29 0.029 15. BD ( 1) C 6 - N 7 /301. BD*( 1) C 4 - C 5 1.06 1.52 0.036 15. BD ( 1) C 6 - N 7 /304. BD*( 1) C 5 - C 6 1.82 1.43 0.046 15. BD ( 1) C 6 - N 7 /308. BD*( 1) N 7 - H 8 0.68 1.32 0.027 15. BD ( 1) C 6 - N 7 /309. BD*( 1) N 7 - H 9 0.54 1.31 0.024 16. BD ( 2) C 6 - N 7 /128. RY*( 4) C 5 0.54 0.95 0.020 16. BD ( 2) C 6 - N 7 /192. RY*( 2) H 8 0.53 2.33 0.031 16. BD ( 2) C 6 - N 7 /197. RY*( 2) H 9 0.59 2.29 0.033 16. BD ( 2) C 6 - N 7 /294. BD*( 1) C 1 - N 14 1.21 0.55 0.024 16. BD ( 2) C 6 - N 7 /295. BD*( 1) C 1 - H 17 1.10 0.74 0.026 16. BD ( 2) C 6 - N 7 /302. BD*( 2) C 4 - C 5 5.25 0.41 0.043 17. BD ( 1) N 7 - H 8 /148. RY*( 2) C 6 2.97 1.87 0.067 17. BD ( 1) N 7 - H 8 /304. BD*( 1) C 5 - C 6 4.81 1.19 0.068 17. BD ( 1) N 7 - H 8 /306. BD*( 1) C 6 - N 7 0.80 1.19 0.028 18. BD ( 1) N 7 - H 9 /147. RY*( 1) C 6 3.61 1.94 0.075 18. BD ( 1) N 7 - H 9 /293. BD*( 1) C 1 - C 6 5.47 1.05 0.068 18. BD ( 1) N 7 - H 9 /306. BD*( 1) C 6 - N 7 0.66 1.20 0.025 19. BD ( 1) N 14 - O 15 / 37. RY*( 1) C 1 0.74 2.02 0.034 19. BD ( 1) N 14 - O 15 /221. RY*( 1) N 14 0.75 2.12 0.036 20. BD ( 2) N 14 - O 15 / 36. LP ( 3) O 16 17.04 0.19 0.094 20. BD ( 2) N 14 - O 15 /266. RY*( 2) O 16 1.24 1.39 0.037 20. BD ( 2) N 14 - O 15 /293. BD*( 1) C 1 - C 6 0.88 0.83 0.024 20. BD ( 2) N 14 - O 15 /295. BD*( 1) C 1 - H 17 1.11 0.83 0.027 20. BD ( 2) N 14 - O 15 /311. BD*( 2) N 14 - O 15 6.21 0.36 0.049 20. BD ( 2) N 14 - O 15 /312. BD*( 1) N 14 - O 16 1.52 0.87 0.033 21. BD ( 1) N 14 - O 16 / 36. LP ( 3) O 16 8.20 0.79 0.134 21. BD ( 1) N 14 - O 16 / 37. RY*( 1) C 1 1.25 1.98 0.045 21. BD ( 1) N 14 - O 16 /221. RY*( 1) N 14 0.69 2.08 0.034 22. CR ( 1) C 1 / 60. RY*( 2) C 2 0.60 11.00 0.072 22. CR ( 1) C 1 /148. RY*( 2) C 6 0.97 11.31 0.093 22. CR ( 1) C 1 /294. BD*( 1) C 1 - N 14 0.93 10.29 0.091 22. CR ( 1) C 1 /295. BD*( 1) C 1 - H 17 0.61 10.49 0.072 23. CR ( 1) C 2 / 37. RY*( 1) C 1 1.19 10.96 0.102 23. CR ( 1) C 2 / 82. RY*( 2) C 3 2.04 11.43 0.136 23. CR ( 1) C 2 /216. RY*( 1) H 13 0.54 11.37 0.070 23. CR ( 1) C 2 /296. BD*( 1) C 2 - C 3 0.74 10.69 0.080 23. CR ( 1) C 2 /299. BD*( 1) C 3 - C 4 0.86 10.55 0.085 24. CR ( 1) C 3 / 59. RY*( 1) C 2 0.53 11.26 0.069 24. CR ( 1) C 3 / 60. RY*( 2) C 2 0.70 10.91 0.078 24. CR ( 1) C 3 / 61. RY*( 3) C 2 1.33 11.06 0.108 24. CR ( 1) C 3 /104. RY*( 2) C 4 1.03 11.39 0.097 24. CR ( 1) C 3 /292. BD*( 1) C 1 - C 2 0.86 10.44 0.085 24. CR ( 1) C 3 /296. BD*( 1) C 2 - C 3 0.74 10.67 0.080 24. CR ( 1) C 3 /301. BD*( 1) C 4 - C 5 0.58 10.63 0.070 25. CR ( 1) C 4 / 82. RY*( 2) C 3 1.14 11.44 0.102 25. CR ( 1) C 4 /125. RY*( 1) C 5 0.53 11.32 0.069 25. CR ( 1) C 4 /126. RY*( 2) C 5 1.12 11.25 0.100 25. CR ( 1) C 4 /296. BD*( 1) C 2 - C 3 0.53 10.71 0.068 25. CR ( 1) C 4 /304. BD*( 1) C 5 - C 6 0.81 10.57 0.083 26. CR ( 1) C 5 /104. RY*( 2) C 4 1.86 11.40 0.130 26. CR ( 1) C 5 /147. RY*( 1) C 6 1.87 11.29 0.130 26. CR ( 1) C 5 /293. BD*( 1) C 1 - C 6 0.73 10.40 0.079 26. CR ( 1) C 5 /299. BD*( 1) C 3 - C 4 0.79 10.54 0.082 26. CR ( 1) C 5 /306. BD*( 1) C 6 - N 7 0.59 10.55 0.071 27. CR ( 1) C 6 / 38. RY*( 2) C 1 0.83 11.12 0.086 27. CR ( 1) C 6 /126. RY*( 2) C 5 1.42 11.34 0.113 27. CR ( 1) C 6 /301. BD*( 1) C 4 - C 5 0.55 10.74 0.069 28. CR ( 1) N 7 /147. RY*( 1) C 6 1.17 15.44 0.120 28. CR ( 1) N 7 /148. RY*( 2) C 6 2.85 15.38 0.187 28. CR ( 1) N 7 /191. RY*( 1) H 8 0.90 15.61 0.106 28. CR ( 1) N 7 /196. RY*( 1) H 9 0.65 15.62 0.090 28. CR ( 1) N 7 /293. BD*( 1) C 1 - C 6 0.51 14.56 0.078 28. CR ( 1) N 7 /304. BD*( 1) C 5 - C 6 0.62 14.70 0.086 29. CR ( 1) N 14 / 36. LP ( 3) O 16 0.50 14.12 0.142 29. CR ( 1) N 14 / 38. RY*( 2) C 1 0.55 15.38 0.082 29. CR ( 1) N 14 /247. RY*( 5) O 15 0.58 15.74 0.085 30. CR ( 1) O 15 /221. RY*( 1) N 14 3.41 19.95 0.234 30. CR ( 1) O 15 /222. RY*( 2) N 14 0.88 20.24 0.119 30. CR ( 1) O 15 /224. RY*( 4) N 14 0.51 20.65 0.092 30. CR ( 1) O 15 /294. BD*( 1) C 1 - N 14 0.85 19.10 0.118 30. CR ( 1) O 15 /312. BD*( 1) N 14 - O 16 0.86 19.34 0.118 31. CR ( 1) O 16 / 36. LP ( 3) O 16 0.84 18.66 0.210 31. CR ( 1) O 16 /221. RY*( 1) N 14 3.04 19.95 0.221 31. CR ( 1) O 16 /222. RY*( 2) N 14 0.72 20.24 0.108 31. CR ( 1) O 16 /224. RY*( 4) N 14 0.58 20.65 0.098 31. CR ( 1) O 16 /294. BD*( 1) C 1 - N 14 0.83 19.11 0.116 31. CR ( 1) O 16 /310. BD*( 1) N 14 - O 15 0.93 19.40 0.122 32. LP ( 1) O 15 /221. RY*( 1) N 14 7.26 1.81 0.102 32. LP ( 1) O 15 /222. RY*( 2) N 14 0.93 2.10 0.040 32. LP ( 1) O 15 /224. RY*( 4) N 14 1.89 2.51 0.062 32. LP ( 1) O 15 /225. RY*( 5) N 14 0.54 3.11 0.037 32. LP ( 1) O 15 /294. BD*( 1) C 1 - N 14 3.15 0.96 0.051 32. LP ( 1) O 15 /312. BD*( 1) N 14 - O 16 3.65 1.20 0.060 33. LP ( 2) O 15 /221. RY*( 1) N 14 0.70 1.30 0.028 33. LP ( 2) O 15 /222. RY*( 2) N 14 2.00 1.59 0.052 33. LP ( 2) O 15 /224. RY*( 4) N 14 0.60 2.00 0.032 33. LP ( 2) O 15 /225. RY*( 5) N 14 0.67 2.60 0.039 33. LP ( 2) O 15 /294. BD*( 1) C 1 - N 14 21.25 0.45 0.088 33. LP ( 2) O 15 /297. BD*( 2) C 2 - C 3 1.18 0.33 0.018 33. LP ( 2) O 15 /311. BD*( 2) N 14 - O 15 0.66 0.17 0.011 33. LP ( 2) O 15 /312. BD*( 1) N 14 - O 16 21.23 0.69 0.109 34. LP ( 1) O 16 / 36. LP ( 3) O 16 2.66 0.52 0.061 34. LP ( 1) O 16 /221. RY*( 1) N 14 6.03 1.81 0.094 34. LP ( 1) O 16 /222. RY*( 2) N 14 0.71 2.11 0.035 34. LP ( 1) O 16 /224. RY*( 4) N 14 1.66 2.51 0.058 34. LP ( 1) O 16 /225. RY*( 5) N 14 0.90 3.12 0.047 34. LP ( 1) O 16 /294. BD*( 1) C 1 - N 14 3.72 0.97 0.055 34. LP ( 1) O 16 /308. BD*( 1) N 7 - H 8 1.78 1.19 0.041 34. LP ( 1) O 16 /310. BD*( 1) N 14 - O 15 3.09 1.26 0.056 35. LP ( 2) O 16 /221. RY*( 1) N 14 0.83 1.31 0.030 35. LP ( 2) O 16 /222. RY*( 2) N 14 1.40 1.60 0.044 35. LP ( 2) O 16 /224. RY*( 4) N 14 0.90 2.01 0.039 35. LP ( 2) O 16 /225. RY*( 5) N 14 0.61 2.61 0.037 35. LP ( 2) O 16 /292. BD*( 1) C 1 - C 2 0.83 0.70 0.022 35. LP ( 2) O 16 /294. BD*( 1) C 1 - N 14 15.68 0.46 0.076 35. LP ( 2) O 16 /308. BD*( 1) N 7 - H 8 3.69 0.69 0.046 35. LP ( 2) O 16 /310. BD*( 1) N 14 - O 15 19.76 0.75 0.111 35. LP ( 2) O 16 /311. BD*( 2) N 14 - O 15 0.61 0.18 0.011 36. LP ( 3) O 16 /223. RY*( 3) N 14 2.72 2.16 0.081 36. LP ( 3) O 16 /266. RY*( 2) O 16 0.53 1.21 0.027 36. LP ( 3) O 16 /310. BD*( 1) N 14 - O 15 1.12 0.74 0.030 36. LP ( 3) O 16 /311. BD*( 2) N 14 - O 15 159.83 0.17 0.148 36. LP ( 3) O 16 /312. BD*( 1) N 14 - O 16 18.84 0.69 0.116 294. BD*( 1) C 1 - N 14 / 39. RY*( 3) C 1 0.97 1.31 0.116 294. BD*( 1) C 1 - N 14 /224. RY*( 4) N 14 0.51 1.55 0.091 294. BD*( 1) C 1 - N 14 /227. RY*( 7) N 14 1.41 1.35 0.142 294. BD*( 1) C 1 - N 14 /295. BD*( 1) C 1 - H 17 0.63 0.19 0.034 302. BD*( 2) C 4 - C 5 /128. RY*( 4) C 5 0.72 0.53 0.065 302. BD*( 2) C 4 - C 5 /297. BD*( 2) C 2 - C 3 38.96 0.02 0.076 307. BD*( 2) C 6 - N 7 /128. RY*( 4) C 5 0.85 0.61 0.048 307. BD*( 2) C 6 - N 7 /150. RY*( 4) C 6 1.03 1.90 0.094 307. BD*( 2) C 6 - N 7 /170. RY*( 2) N 7 2.04 0.67 0.078 307. BD*( 2) C 6 - N 7 /294. BD*( 1) C 1 - N 14 3.96 0.21 0.052 307. BD*( 2) C 6 - N 7 /295. BD*( 1) C 1 - H 17 1.67 0.41 0.054 307. BD*( 2) C 6 - N 7 /302. BD*( 2) C 4 - C 5 25.03 0.08 0.078 311. BD*( 2) N 14 - O 15 /223. RY*( 3) N 14 2.52 1.99 0.121 311. BD*( 2) N 14 - O 15 /239. RY*( 19) N 14 0.67 1.04 0.045 311. BD*( 2) N 14 - O 15 /244. RY*( 2) O 15 2.55 1.06 0.089 311. BD*( 2) N 14 - O 15 /266. RY*( 2) O 16 0.90 1.04 0.052 311. BD*( 2) N 14 - O 15 /293. BD*( 1) C 1 - C 6 0.69 0.47 0.030 311. BD*( 2) N 14 - O 15 /295. BD*( 1) C 1 - H 17 0.71 0.47 0.031 311. BD*( 2) N 14 - O 15 /310. BD*( 1) N 14 - O 15 3.22 0.57 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7N2O2) 1. BD ( 1) C 1 - C 2 1.97648 -0.86407 306(v),300(v),312(v),296(g) 82(v),81(v),293(g),295(g) 221(v),147(v) 2. BD ( 1) C 1 - C 6 1.96644 -0.87778 309(v),305(v),125(v),311(v) 298(v),169(v),304(g),292(g) 59(v),306(g),310(v),226(v) 126(v) 3. BD ( 1) C 1 - N 14 1.97332 -0.93197 265(v),36(v),243(v),307(v) 304(v),297(v),296(v),294(g) 4. BD ( 1) C 1 - H 17 1.91571 -0.72032 307(v),297(v),311(v),310(v) 304(v),296(v),60(v),295(g) 292(g) 5. BD ( 1) C 2 - C 3 1.98165 -0.93783 299(g),38(v),303(v),300(g) 292(g),103(v),298(g),294(v) 104(v) 6. BD ( 2) C 2 - C 3 1.81388 -0.46198 302(v),294(v),295(v),105(v) 7. BD ( 1) C 2 - H 13 1.97308 -0.70792 299(v),293(v),81(v),296(g) 294(v),300(v),83(v),37(v) 211(r),86(v) 8. BD ( 1) C 3 - C 4 1.97950 -0.87186 298(v),305(v),296(g),126(v) 301(g),61(v),59(v),60(v) 125(v),300(g) 9. BD ( 1) C 3 - H 12 1.97525 -0.69711 292(v),301(v),59(v),296(g) 103(v),298(v) 10. BD ( 1) C 4 - C 5 1.98098 -0.93224 306(v),304(g),148(v),299(g) 305(g),300(v),81(v),82(v) 303(g),147(v) 11. BD ( 2) C 4 - C 5 1.70223 -0.46398 307(v),297(v),302(g),84(v) 12. BD ( 1) C 4 - H 11 1.97778 -0.71214 304(v),296(v),125(v),81(v) 305(v),301(g),300(v),201(r) 13. BD ( 1) C 5 - C 6 1.97438 -0.91757 308(v),301(g),303(v),306(g) 103(v),293(g),104(v),37(v) 169(v),294(v),305(g) 14. BD ( 1) C 5 - H 10 1.97359 -0.71687 293(v),299(v),301(g),103(v) 151(v),303(v),104(v),306(v) 15. BD ( 1) C 6 - N 7 1.99195 -1.11967 304(g),301(v),125(v),293(g) 292(v),37(v),308(g),309(g) 16. BD ( 2) C 6 - N 7 1.97168 -0.57674 302(v),294(v),295(v),36(r) 197(v),128(v),192(v) 17. BD ( 1) N 7 - H 8 1.98700 -0.88192 304(v),148(v),306(g) 18. BD ( 1) N 7 - H 9 1.98522 -0.88352 293(v),147(v),306(g) 19. BD ( 1) N 14 - O 15 1.99551 -1.30284 221(g),37(v) 20. BD ( 2) N 14 - O 15 1.98613 -0.66045 36(v),311(g),312(g),266(v) 295(v),293(v) 21. BD ( 1) N 14 - O 16 1.99016 -1.26003 36(g),37(v),221(g),311(g) 22. CR ( 1) C 1 1.99893 -10.31915 294(g),148(v),295(g),60(v) 23. CR ( 1) C 2 1.99909 -10.24120 82(v),37(v),299(v),296(g) 216(v) 24. CR ( 1) C 3 1.99908 -10.22415 61(v),104(v),292(v),296(g) 60(v),301(v),59(v) 25. CR ( 1) C 4 1.99917 -10.25714 82(v),126(v),304(v),296(v) 125(v) 26. CR ( 1) C 5 1.99902 -10.23624 147(v),104(v),299(v),293(v) 306(v) 27. CR ( 1) C 6 1.99914 -10.33935 126(v),38(v),301(v) 28. CR ( 1) N 7 1.99929 -14.38936 148(v),147(v),191(v),196(v) 304(v),293(v) 29. CR ( 1) N 14 1.99955 -14.59661 36(v),247(v),38(v) 30. CR ( 1) O 15 1.99977 -19.12470 221(v),294(v),312(v),222(v) 224(v) 31. CR ( 1) O 16 1.99977 -19.13150 221(v),36(g),310(v),294(v) 222(v),224(v) 32. LP ( 1) O 15 1.97767 -0.98420 221(v),312(v),294(v),224(v) 222(v),225(v) 33. LP ( 2) O 15 1.86586 -0.47718 36(r),312(v),294(v),222(v) 297(r),311(g),221(v),225(v) 224(v) 34. LP ( 1) O 16 1.97492 -0.99247 36(g),221(v),294(v),310(v) 308(r),224(v),225(v),222(v) 35. LP ( 2) O 16 1.87284 -0.48515 310(v),294(v),308(r),222(v) 224(v),221(v),292(r),311(v) 225(v) 36. LP ( 3) O 16 1.43869 -0.47350 311(v),312(g),223(v),310(v) 266(g) 37. RY*( 1) C 1 0.00815 0.72184 38. RY*( 2) C 1 0.00362 0.78439 39. RY*( 3) C 1 0.00161 1.28050 40. RY*( 4) C 1 0.00134 0.67428 41. RY*( 5) C 1 0.00085 1.22961 42. RY*( 6) C 1 0.00060 1.69243 43. RY*( 7) C 1 0.00041 1.69671 44. RY*( 8) C 1 0.00037 1.43879 45. RY*( 9) C 1 0.00028 1.85078 46. RY*( 10) C 1 0.00025 1.77558 47. RY*( 11) C 1 0.00018 1.35078 48. RY*( 12) C 1 0.00013 2.39391 49. RY*( 13) C 1 0.00010 2.40112 50. RY*( 14) C 1 0.00007 2.19676 51. RY*( 15) C 1 0.00003 2.55114 52. RY*( 16) C 1 0.00004 2.30437 53. RY*( 17) C 1 0.00001 3.03065 54. RY*( 18) C 1 0.00002 1.98112 55. RY*( 19) C 1 0.00000 2.22721 56. RY*( 20) C 1 0.00000 21.55192 57. RY*( 21) C 1 0.00001 1.28138 58. RY*( 22) C 1 0.00000 3.16629 59. RY*( 1) C 2 0.00539 1.04034 60. RY*( 2) C 2 0.00344 0.68222 61. RY*( 3) C 2 0.00203 0.83112 62. RY*( 4) C 2 0.00071 1.18713 63. RY*( 5) C 2 0.00047 1.29568 64. RY*( 6) C 2 0.00042 1.30192 65. RY*( 7) C 2 0.00027 1.62717 66. RY*( 8) C 2 0.00022 2.08285 67. RY*( 9) C 2 0.00013 1.74980 68. RY*( 10) C 2 0.00010 1.87423 69. RY*( 11) C 2 0.00007 2.24657 70. RY*( 12) C 2 0.00004 1.69013 71. RY*( 13) C 2 0.00003 2.15958 72. RY*( 14) C 2 0.00002 1.73115 73. RY*( 15) C 2 0.00002 2.45200 74. RY*( 16) C 2 0.00002 2.17417 75. RY*( 17) C 2 0.00001 1.43324 76. RY*( 18) C 2 0.00000 3.08842 77. RY*( 19) C 2 0.00000 20.24830 78. RY*( 20) C 2 0.00000 2.53834 79. RY*( 21) C 2 0.00000 2.28270 80. RY*( 22) C 2 0.00000 3.22788 81. RY*( 1) C 3 0.00640 1.05852 82. RY*( 2) C 3 0.00233 1.18668 83. RY*( 3) C 3 0.00071 1.33098 84. RY*( 4) C 3 0.00066 0.91890 85. RY*( 5) C 3 0.00058 1.47038 86. RY*( 6) C 3 0.00019 1.48987 87. RY*( 7) C 3 0.00018 1.36969 88. RY*( 8) C 3 0.00012 1.28978 89. RY*( 9) C 3 0.00007 1.70847 90. RY*( 10) C 3 0.00005 2.45143 91. RY*( 11) C 3 0.00004 2.92924 92. RY*( 12) C 3 0.00004 4.15232 93. RY*( 13) C 3 0.00001 2.31978 94. RY*( 14) C 3 0.00000 1.25383 95. RY*( 15) C 3 0.00000 1.94990 96. RY*( 16) C 3 0.00000 18.09688 97. RY*( 17) C 3 0.00000 1.95450 98. RY*( 18) C 3 0.00001 2.53809 99. RY*( 19) C 3 0.00000 0.79233 100. RY*( 20) C 3 0.00000 2.24323 101. RY*( 21) C 3 0.00000 2.52790 102. RY*( 22) C 3 0.00000 3.13078 103. RY*( 1) C 4 0.00623 1.03010 104. RY*( 2) C 4 0.00220 1.16415 105. RY*( 3) C 4 0.00071 1.29460 106. RY*( 4) C 4 0.00068 1.32831 107. RY*( 5) C 4 0.00062 1.68001 108. RY*( 6) C 4 0.00016 3.36040 109. RY*( 7) C 4 0.00014 1.01442 110. RY*( 8) C 4 0.00014 1.59660 111. RY*( 9) C 4 0.00008 1.24678 112. RY*( 10) C 4 0.00004 2.10535 113. RY*( 11) C 4 0.00002 1.16814 114. RY*( 12) C 4 0.00003 2.03738 115. RY*( 13) C 4 0.00002 2.89950 116. RY*( 14) C 4 0.00001 2.57887 117. RY*( 15) C 4 0.00000 0.31810 118. RY*( 16) C 4 0.00000 3.07983 119. RY*( 17) C 4 0.00000 2.43642 120. RY*( 18) C 4 0.00000 1.43790 121. RY*( 19) C 4 0.00000 19.32648 122. RY*( 20) C 4 0.00000 2.32100 123. RY*( 21) C 4 0.00000 1.58860 124. RY*( 22) C 4 0.00000 3.05390 125. RY*( 1) C 5 0.00621 1.06475 126. RY*( 2) C 5 0.00259 0.99770 127. RY*( 3) C 5 0.00100 1.49115 128. RY*( 4) C 5 0.00065 0.36962 129. RY*( 5) C 5 0.00041 1.39491 130. RY*( 6) C 5 0.00033 1.26514 131. RY*( 7) C 5 0.00022 1.91545 132. RY*( 8) C 5 0.00013 1.04445 133. RY*( 9) C 5 0.00009 1.58154 134. RY*( 10) C 5 0.00006 2.62831 135. RY*( 11) C 5 0.00007 1.60519 136. RY*( 12) C 5 0.00003 2.49642 137. RY*( 13) C 5 0.00003 2.81507 138. RY*( 14) C 5 0.00001 3.05836 139. RY*( 15) C 5 0.00002 1.48476 140. RY*( 16) C 5 0.00001 2.34807 141. RY*( 17) C 5 0.00001 0.67859 142. RY*( 18) C 5 0.00000 3.32874 143. RY*( 19) C 5 0.00000 2.60958 144. RY*( 20) C 5 0.00000 1.97415 145. RY*( 21) C 5 0.00000 18.55797 146. RY*( 22) C 5 0.00000 3.52065 147. RY*( 1) C 6 0.00560 1.05534 148. RY*( 2) C 6 0.00509 0.98890 149. RY*( 3) C 6 0.00191 1.27465 150. RY*( 4) C 6 0.00176 1.66069 151. RY*( 5) C 6 0.00121 1.78239 152. RY*( 6) C 6 0.00078 2.18920 153. RY*( 7) C 6 0.00058 1.45117 154. RY*( 8) C 6 0.00044 1.75691 155. RY*( 9) C 6 0.00023 1.53210 156. RY*( 10) C 6 0.00014 1.57873 157. RY*( 11) C 6 0.00010 3.54193 158. RY*( 12) C 6 0.00010 1.99303 159. RY*( 13) C 6 0.00007 2.28157 160. RY*( 14) C 6 0.00008 2.77423 161. RY*( 15) C 6 0.00005 2.49957 162. RY*( 16) C 6 0.00002 2.49474 163. RY*( 17) C 6 0.00003 1.51269 164. RY*( 18) C 6 0.00001 3.70503 165. RY*( 19) C 6 0.00000 16.13863 166. RY*( 20) C 6 0.00000 2.40582 167. RY*( 21) C 6 0.00000 0.79258 168. RY*( 22) C 6 0.00000 3.16073 169. RY*( 1) N 7 0.00307 0.96212 170. RY*( 2) N 7 0.00247 0.42763 171. RY*( 3) N 7 0.00039 1.36989 172. RY*( 4) N 7 0.00036 1.38953 173. RY*( 5) N 7 0.00029 1.17415 174. RY*( 6) N 7 0.00025 0.85829 175. RY*( 7) N 7 0.00016 0.69965 176. RY*( 8) N 7 0.00008 1.50578 177. RY*( 9) N 7 0.00004 0.81999 178. RY*( 10) N 7 0.00004 2.14667 179. RY*( 11) N 7 0.00002 1.10445 180. RY*( 12) N 7 0.00002 1.17841 181. RY*( 13) N 7 0.00002 1.16869 182. RY*( 14) N 7 0.00000 4.56877 183. RY*( 15) N 7 0.00000 34.73734 184. RY*( 16) N 7 0.00000 4.48999 185. RY*( 17) N 7 0.00000 3.82136 186. RY*( 18) N 7 0.00000 4.47011 187. RY*( 19) N 7 0.00000 3.57051 188. RY*( 20) N 7 0.00000 4.48417 189. RY*( 21) N 7 0.00000 2.82577 190. RY*( 22) N 7 0.00000 4.57405 191. RY*( 1) H 8 0.00185 1.22054 192. RY*( 2) H 8 0.00048 1.75023 193. RY*( 3) H 8 0.00019 2.24318 194. RY*( 4) H 8 0.00017 2.05785 195. RY*( 5) H 8 0.00002 2.23229 196. RY*( 1) H 9 0.00084 1.22838 197. RY*( 2) H 9 0.00051 1.71086 198. RY*( 3) H 9 0.00021 1.84354 199. RY*( 4) H 9 0.00012 2.06104 200. RY*( 5) H 9 0.00002 2.45898 201. RY*( 1) H 10 0.00074 1.08343 202. RY*( 2) H 10 0.00024 1.77273 203. RY*( 3) H 10 0.00016 1.99059 204. RY*( 4) H 10 0.00004 2.38399 205. RY*( 5) H 10 0.00004 2.32164 206. RY*( 1) H 11 0.00025 1.15477 207. RY*( 2) H 11 0.00018 2.02493 208. RY*( 3) H 11 0.00015 1.72793 209. RY*( 4) H 11 0.00005 2.37941 210. RY*( 5) H 11 0.00003 2.26643 211. RY*( 1) H 12 0.00035 1.15499 212. RY*( 2) H 12 0.00020 1.75385 213. RY*( 3) H 12 0.00017 1.93617 214. RY*( 4) H 12 0.00003 2.34277 215. RY*( 5) H 12 0.00004 2.40135 216. RY*( 1) H 13 0.00072 1.13152 217. RY*( 2) H 13 0.00021 1.80452 218. RY*( 3) H 13 0.00016 1.89612 219. RY*( 4) H 13 0.00004 2.35123 220. RY*( 5) H 13 0.00003 2.41919 221. RY*( 1) N 14 0.01727 0.82192 222. RY*( 2) N 14 0.00871 1.11296 223. RY*( 3) N 14 0.00733 1.68638 224. RY*( 4) N 14 0.00400 1.52236 225. RY*( 5) N 14 0.00315 2.12757 226. RY*( 6) N 14 0.00235 0.70770 227. RY*( 7) N 14 0.00062 1.32321 228. RY*( 8) N 14 0.00027 1.55880 229. RY*( 9) N 14 0.00010 1.49664 230. RY*( 10) N 14 0.00008 1.26423 231. RY*( 11) N 14 0.00004 2.18460 232. RY*( 12) N 14 0.00003 2.25084 233. RY*( 13) N 14 0.00000 3.75469 234. RY*( 14) N 14 0.00001 3.19728 235. RY*( 15) N 14 0.00000 3.79809 236. RY*( 16) N 14 0.00001 4.50333 237. RY*( 17) N 14 0.00000 33.78507 238. RY*( 18) N 14 0.00001 3.95826 239. RY*( 19) N 14 0.00001 0.73725 240. RY*( 20) N 14 0.00001 4.51295 241. RY*( 21) N 14 0.00000 3.46968 242. RY*( 22) N 14 0.00000 4.33301 243. RY*( 1) O 15 0.00341 0.65184 244. RY*( 2) O 15 0.00190 0.75802 245. RY*( 3) O 15 0.00070 0.92984 246. RY*( 4) O 15 0.00023 1.79664 247. RY*( 5) O 15 0.00015 1.14229 248. RY*( 6) O 15 0.00011 1.25797 249. RY*( 7) O 15 0.00004 1.11700 250. RY*( 8) O 15 0.00005 2.82046 251. RY*( 9) O 15 0.00001 2.02416 252. RY*( 10) O 15 0.00001 1.52818 253. RY*( 11) O 15 0.00001 0.92054 254. RY*( 12) O 15 0.00000 4.75120 255. RY*( 13) O 15 0.00000 4.81817 256. RY*( 14) O 15 0.00000 6.28768 257. RY*( 15) O 15 0.00000 3.49606 258. RY*( 16) O 15 0.00000 6.45937 259. RY*( 17) O 15 0.00001 1.99544 260. RY*( 18) O 15 0.00000 6.45685 261. RY*( 19) O 15 0.00000 49.21639 262. RY*( 20) O 15 0.00000 6.51873 263. RY*( 21) O 15 0.00001 1.56137 264. RY*( 22) O 15 0.00000 6.48149 265. RY*( 1) O 16 0.00341 0.64448 266. RY*( 2) O 16 0.00174 0.73408 267. RY*( 3) O 16 0.00067 0.98432 268. RY*( 4) O 16 0.00030 1.64169 269. RY*( 5) O 16 0.00014 1.11418 270. RY*( 6) O 16 0.00011 1.43250 271. RY*( 7) O 16 0.00008 1.62476 272. RY*( 8) O 16 0.00004 1.57916 273. RY*( 9) O 16 0.00004 3.31418 274. RY*( 10) O 16 0.00003 1.29364 275. RY*( 11) O 16 0.00000 4.94953 276. RY*( 12) O 16 0.00000 4.68219 277. RY*( 13) O 16 0.00000 2.84966 278. RY*( 14) O 16 0.00000 6.47445 279. RY*( 15) O 16 0.00000 49.27659 280. RY*( 16) O 16 0.00000 6.39439 281. RY*( 17) O 16 0.00000 1.33637 282. RY*( 18) O 16 0.00000 6.44599 283. RY*( 19) O 16 0.00001 1.61123 284. RY*( 20) O 16 0.00000 6.39059 285. RY*( 21) O 16 0.00000 1.69789 286. RY*( 22) O 16 0.00000 6.54896 287. RY*( 1) H 17 0.00119 0.79048 288. RY*( 2) H 17 0.00015 2.10203 289. RY*( 3) H 17 0.00011 2.32163 290. RY*( 4) H 17 0.00007 1.76750 291. RY*( 5) H 17 0.00004 2.50824 292. BD*( 1) C 1 - C 2 0.01965 0.21595 293. BD*( 1) C 1 - C 6 0.03254 0.16650 294. BD*( 1) C 1 - N 14 0.14872 -0.02472 297(v),227(g),307(v),39(g) 295(g) 295. BD*( 1) C 1 - H 17 0.01592 0.16673 296. BD*( 1) C 2 - C 3 0.01349 0.44955 297. BD*( 2) C 2 - C 3 0.07038 -0.14393 298. BD*( 1) C 2 - H 13 0.01215 0.26088 299. BD*( 1) C 3 - C 4 0.01719 0.30512 300. BD*( 1) C 3 - H 12 0.01368 0.26153 301. BD*( 1) C 4 - C 5 0.01217 0.40365 302. BD*( 2) C 4 - C 5 0.14491 -0.16388 297(v),307(v),128(g) 303. BD*( 1) C 4 - H 11 0.01074 0.25325 304. BD*( 1) C 5 - C 6 0.02285 0.30863 305. BD*( 1) C 5 - H 10 0.01423 0.22945 306. BD*( 1) C 6 - N 7 0.01573 0.31288 307. BD*( 2) C 6 - N 7 0.35410 -0.23937 302(v),294(v),170(g),295(v) 150(g),128(v) 308. BD*( 1) N 7 - H 8 0.02328 0.20165 309. BD*( 1) N 7 - H 9 0.01186 0.19276 310. BD*( 1) N 14 - O 15 0.06003 0.26766 311. BD*( 2) N 14 - O 15 0.54101 -0.30259 36(v),310(g),244(g),223(g) 266(v),295(v),239(g),293(v) 312. BD*( 1) N 14 - O 16 0.09237 0.21392 ------------------------------- Total Lewis 70.19472 ( 97.4927%) Valence non-Lewis 1.64701 ( 2.2875%) Rydberg non-Lewis 0.15827 ( 0.2198%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H7N2O2(1+)\ESSELMAN\13- May-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H7 O2N2(+1) ortho-nitration arenium aniline\\1,1\C\C,1,1.49061844\C,2,1.3 38830008,1,121.1761084\C,3,1.441419153,2,120.2357226,1,-4.19765449,0\C ,4,1.361677647,3,122.9736734,2,-0.43537581,0\C,1,1.516511341,2,116.017 0288,3,8.66089462,0\N,6,1.309889959,1,119.8673415,2,173.9599342,0\H,7, 1.017596946,6,120.1519203,1,-7.92640317,0\H,7,1.013043944,6,120.708168 7,1,178.8316465,0\H,5,1.083277947,6,118.7412045,1,-177.1629076,0\H,4,1 .084122749,3,118.334456,2,-179.0358611,0\H,3,1.081871135,4,119.04901,5 ,178.539919,0\H,2,1.081410206,3,122.1589956,4,178.6758772,0\N,1,1.5615 44326,2,111.4527562,3,138.6288969,0\O,14,1.203396794,1,117.227067,2,0. 34585917,0\O,14,1.221785409,1,115.7460979,2,178.26098,0\H,1,1.09986895 7,2,107.6898785,3,-110.3570665,0\\Version=ES64L-G16RevC.01\State=1-A\H F=-492.5770336\RMSD=3.485e-09\Dipole=2.1909239,1.0334513,-0.0662739\Qu adrupole=1.8660656,-8.898211,7.0321453,-2.2098467,-2.2560094,1.0172901 \PG=C01 [X(C6H7N2O2)]\\@ The archive entry for this job was punched. There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 8 minutes 29.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 32.3 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 08:11:25 2026.