Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146447/Gau-2721449.inp" -scrdir="/scratch/webmo-1704971/146447/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2721450. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Aug-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------- C8H9ON acetanilide Cs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 O 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.51865 B2 1.37521 B3 1.41107 B4 1.39991 B5 1.38659 B6 1.39165 B7 1.38993 B8 1.39795 B9 1.07805 B10 1.08369 B11 1.08296 B12 1.08349 B13 1.08558 B14 1.00774 B15 1.21711 B16 1.09097 B17 1.09097 B18 1.09114 A1 114.66221 A2 129.4298 A3 117.11853 A4 120.5876 A5 120.21085 A6 119.14528 A7 119.38045 A8 119.58149 A9 118.77209 A10 120.36602 A11 120.31314 A12 119.74968 A13 114.72952 A14 121.33567 A15 108.4689 A16 108.4689 A17 114.17401 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 180. D14 121.75044 D15 -121.75044 D16 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.518646 3 7 0 1.249766 0.000000 2.092476 4 6 0 1.609447 0.000000 3.456939 5 6 0 2.976961 0.000000 3.756379 6 6 0 3.410883 0.000000 5.073321 7 6 0 2.487795 0.000000 6.114759 8 6 0 1.130324 0.000000 5.816120 9 6 0 0.678917 0.000000 4.500193 10 1 0 -0.374990 0.000000 4.273294 11 1 0 0.401069 0.000000 6.617723 12 1 0 2.823914 0.000000 7.144242 13 1 0 4.473592 0.000000 5.284501 14 1 0 3.703550 0.000000 2.949806 15 1 0 2.027393 0.000000 1.451515 16 8 0 -1.039580 0.000000 2.151607 17 1 0 -0.544522 -0.879922 -0.345608 18 1 0 -0.544522 0.879922 -0.345608 19 1 0 0.995451 0.000000 -0.446831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518646 0.000000 3 N 2.437287 1.375207 0.000000 4 C 3.813233 2.519385 1.411074 0.000000 5 C 4.792982 3.724211 2.398286 1.399913 0.000000 6 C 6.113322 4.926443 3.681829 2.420302 1.386588 7 C 6.601469 5.226220 4.208501 2.799196 2.408576 8 C 5.924938 4.443638 3.725560 2.407342 2.766334 9 C 4.551116 3.057867 2.474464 1.397950 2.415422 10 H 4.289716 2.780055 2.719522 2.145793 3.391574 11 H 6.629865 5.114826 4.604145 3.383893 3.850001 12 H 7.682101 6.294586 5.291340 3.882155 3.391318 13 H 6.923798 5.847623 4.536748 3.397544 2.138940 14 H 4.734727 3.970454 2.599245 2.154635 1.085584 15 H 2.493435 2.028504 1.007737 2.048512 2.492805 16 O 2.389590 1.217114 2.290109 2.953174 4.325262 17 H 1.090968 2.132184 3.152456 4.457937 5.477353 18 H 1.090968 2.132184 3.152456 4.457937 5.477353 19 H 1.091137 2.203184 2.552010 3.951760 4.646865 6 7 8 9 10 6 C 0.000000 7 C 1.391648 0.000000 8 C 2.398479 1.389932 0.000000 9 C 2.791437 2.424637 1.391199 0.000000 10 H 3.869480 3.403899 2.155524 1.078055 0.000000 11 H 3.382921 2.146485 1.083687 2.135681 2.469537 12 H 2.152497 1.082964 2.152244 3.404704 4.298293 13 H 1.083488 2.152375 3.385271 3.874881 4.952906 14 H 2.143588 3.390426 3.851915 3.398839 4.287903 15 H 3.877051 4.685916 4.455840 3.333590 3.705925 16 O 5.323818 5.305558 4.258772 2.910169 2.223339 17 H 6.766408 7.190657 6.445639 5.074726 4.705025 18 H 6.766408 7.190657 6.445639 5.074726 4.705025 19 H 6.025478 6.729157 6.264403 4.957140 4.915047 11 12 13 14 15 11 H 0.000000 12 H 2.479394 0.000000 13 H 4.285197 2.485975 0.000000 14 H 4.935584 4.285679 2.458407 0.000000 15 H 5.416145 5.748181 4.547051 2.248195 0.000000 16 O 4.692724 6.312922 6.341142 4.809824 3.145862 17 H 7.082117 8.259447 7.593013 5.447947 3.258628 18 H 7.082117 8.259447 7.593013 5.447947 3.258628 19 H 7.089514 7.808179 6.704150 4.344070 2.160699 16 17 18 19 16 O 0.000000 17 H 2.693590 0.000000 18 H 2.693590 1.759844 0.000000 19 H 3.300489 1.776521 1.776521 0.000000 Stoichiometry C8H9NO Framework group CS[SG(C8H7NO),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814408 -2.154711 0.000000 2 6 0 1.365795 -1.698855 0.000000 3 7 0 1.193574 -0.334474 0.000000 4 6 0 0.000000 0.418196 0.000000 5 6 0 0.124860 1.812530 0.000000 6 6 0 -1.001099 2.621753 0.000000 7 6 0 -2.271597 2.053845 -0.000000 8 6 0 -2.394207 0.669331 -0.000000 9 6 0 -1.274464 -0.156266 -0.000000 10 1 0 -1.374384 -1.229680 -0.000000 11 1 0 -3.377746 0.214325 -0.000000 12 1 0 -3.152711 2.683487 -0.000000 13 1 0 -0.883545 3.698845 0.000000 14 1 0 1.112340 2.263501 0.000000 15 1 0 2.038399 0.214893 0.000000 16 8 0 0.449969 -2.500496 -0.000000 17 1 0 2.980628 -2.777864 0.879922 18 1 0 2.980628 -2.777864 -0.879922 19 1 0 3.539441 -1.339292 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7379774 0.7794039 0.6475090 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 0.6293480000D+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 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 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 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 251 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 231 symmetry adapted basis functions of A' symmetry. There are 93 symmetry adapted basis functions of A" symmetry. 324 basis functions, 492 primitive gaussians, 344 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.2240721637 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-06 NBF= 231 93 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 231 93 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.401941758 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0041 ********************************************************************** 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") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.09803 -14.36437 -10.28679 -10.22818 -10.18518 Alpha occ. eigenvalues -- -10.18294 -10.18112 -10.17733 -10.17381 -10.17158 Alpha occ. eigenvalues -- -1.05263 -0.95472 -0.85918 -0.77370 -0.75682 Alpha occ. eigenvalues -- -0.73199 -0.64328 -0.62420 -0.57850 -0.54864 Alpha occ. eigenvalues -- -0.50184 -0.49314 -0.46528 -0.45280 -0.44752 Alpha occ. eigenvalues -- -0.43024 -0.41892 -0.41413 -0.40808 -0.37149 Alpha occ. eigenvalues -- -0.36788 -0.35536 -0.31794 -0.26643 -0.26297 Alpha occ. eigenvalues -- -0.23327 Alpha virt. eigenvalues -- -0.02806 -0.01991 -0.01400 0.00804 0.01961 Alpha virt. eigenvalues -- 0.02463 0.03172 0.04143 0.04473 0.04546 Alpha virt. eigenvalues -- 0.06020 0.06237 0.06361 0.07944 0.08620 Alpha virt. eigenvalues -- 0.09043 0.09299 0.09833 0.11739 0.11768 Alpha virt. eigenvalues -- 0.13274 0.13337 0.13626 0.14428 0.14908 Alpha virt. eigenvalues -- 0.15419 0.15440 0.16208 0.16233 0.17285 Alpha virt. eigenvalues -- 0.18419 0.19456 0.19856 0.20006 0.20186 Alpha virt. eigenvalues -- 0.20377 0.20970 0.22256 0.22782 0.22871 Alpha virt. eigenvalues -- 0.23162 0.24093 0.25132 0.25817 0.26372 Alpha virt. eigenvalues -- 0.26870 0.26965 0.27817 0.28620 0.29975 Alpha virt. eigenvalues -- 0.30079 0.31481 0.31855 0.32548 0.33885 Alpha virt. eigenvalues -- 0.34729 0.35757 0.37061 0.40656 0.40917 Alpha virt. eigenvalues -- 0.43499 0.46116 0.47436 0.47525 0.48227 Alpha virt. eigenvalues -- 0.49188 0.51285 0.51680 0.52477 0.52756 Alpha virt. eigenvalues -- 0.53303 0.53503 0.54007 0.55061 0.55638 Alpha virt. eigenvalues -- 0.57464 0.58822 0.60391 0.60772 0.61451 Alpha virt. eigenvalues -- 0.61649 0.63954 0.64089 0.64894 0.65999 Alpha virt. eigenvalues -- 0.66581 0.67383 0.68290 0.69454 0.70077 Alpha virt. eigenvalues -- 0.71281 0.72371 0.74049 0.75889 0.76568 Alpha virt. eigenvalues -- 0.76677 0.78107 0.78577 0.79671 0.79911 Alpha virt. eigenvalues -- 0.80639 0.82259 0.82370 0.83420 0.84834 Alpha virt. eigenvalues -- 0.85406 0.85797 0.86740 0.89708 0.90629 Alpha virt. eigenvalues -- 0.92981 0.96340 0.97849 1.00562 1.03385 Alpha virt. eigenvalues -- 1.06444 1.08599 1.08882 1.12685 1.12725 Alpha virt. eigenvalues -- 1.13490 1.13689 1.15197 1.16836 1.19169 Alpha virt. eigenvalues -- 1.21220 1.21555 1.23387 1.23615 1.27720 Alpha virt. eigenvalues -- 1.29062 1.29343 1.30197 1.32656 1.33628 Alpha virt. eigenvalues -- 1.34971 1.35242 1.36026 1.38860 1.41856 Alpha virt. eigenvalues -- 1.43957 1.44878 1.48478 1.51122 1.52209 Alpha virt. eigenvalues -- 1.53708 1.55771 1.56081 1.58429 1.60933 Alpha virt. eigenvalues -- 1.61696 1.63255 1.68770 1.70362 1.75500 Alpha virt. eigenvalues -- 1.75798 1.75889 1.78182 1.79671 1.81873 Alpha virt. eigenvalues -- 1.90472 1.90658 1.91014 1.92826 1.96303 Alpha virt. eigenvalues -- 1.99297 2.00535 2.10754 2.12109 2.14503 Alpha virt. eigenvalues -- 2.18744 2.23232 2.25556 2.27747 2.28896 Alpha virt. eigenvalues -- 2.32693 2.34066 2.34407 2.35974 2.42011 Alpha virt. eigenvalues -- 2.50028 2.53357 2.61837 2.62866 2.63219 Alpha virt. eigenvalues -- 2.64879 2.67075 2.67313 2.70852 2.74557 Alpha virt. eigenvalues -- 2.74993 2.77599 2.78966 2.80510 2.80975 Alpha virt. eigenvalues -- 2.83819 2.84191 2.84852 2.86031 2.88218 Alpha virt. eigenvalues -- 2.90530 2.96822 3.00158 3.05973 3.09299 Alpha virt. eigenvalues -- 3.10406 3.12683 3.13255 3.16812 3.17550 Alpha virt. eigenvalues -- 3.20329 3.21214 3.26891 3.27378 3.28105 Alpha virt. eigenvalues -- 3.28721 3.29885 3.32206 3.32832 3.35834 Alpha virt. eigenvalues -- 3.35867 3.39272 3.42848 3.43402 3.44645 Alpha virt. eigenvalues -- 3.45841 3.46982 3.47894 3.50294 3.54747 Alpha virt. eigenvalues -- 3.55802 3.57317 3.58636 3.59783 3.61036 Alpha virt. eigenvalues -- 3.61955 3.66045 3.66183 3.70809 3.74698 Alpha virt. eigenvalues -- 3.75909 3.76369 3.76859 3.83615 3.84433 Alpha virt. eigenvalues -- 3.88470 3.89105 3.92504 3.93795 3.94944 Alpha virt. eigenvalues -- 3.95746 3.98076 4.08967 4.14738 4.19843 Alpha virt. eigenvalues -- 4.26420 4.35250 4.39446 4.54180 4.61800 Alpha virt. eigenvalues -- 4.77955 4.82182 4.97124 5.04453 5.06627 Alpha virt. eigenvalues -- 5.08442 5.12386 5.29959 5.33197 5.43144 Alpha virt. eigenvalues -- 5.56039 5.73217 6.13696 6.83322 6.92033 Alpha virt. eigenvalues -- 7.06793 7.24671 7.30473 23.67648 23.96084 Alpha virt. eigenvalues -- 24.00131 24.01237 24.08586 24.10491 24.12703 Alpha virt. eigenvalues -- 24.18036 35.69671 50.05500 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.09803 -14.36437 -10.28679 -10.22818 -10.18518 1 1 C 1S -0.00000 -0.00001 0.00068 -0.00003 0.56294 2 2S 0.00003 0.00007 0.00048 -0.00000 0.46305 3 2PX -0.00016 -0.00013 -0.00033 0.00000 -0.00013 4 2PY -0.00008 0.00004 0.00018 0.00014 0.00017 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00024 -0.00043 0.00093 -0.00011 0.02095 7 3PX 0.00098 0.00106 0.00024 -0.00015 0.00020 8 3PY 0.00018 -0.00015 -0.00050 -0.00067 -0.00061 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00237 -0.00187 0.00331 0.00378 -0.01024 11 4PX 0.00086 0.00047 0.00081 -0.00185 0.00376 12 4PY 0.00242 -0.00111 0.00022 0.00047 -0.00128 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.01130 -0.00881 0.01456 -0.00705 -0.04599 15 5PX 0.00239 0.00177 -0.00227 0.00091 0.00927 16 5PY -0.00030 -0.00096 0.00136 -0.00159 -0.00301 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00008 0.00007 -0.00003 0.00003 -0.00004 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00002 -0.00007 0.00006 0.00001 -0.00002 22 6D-2 0.00008 0.00001 -0.00001 0.00008 0.00005 23 7D 0 0.00012 -0.00042 0.00108 0.00041 0.00149 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00117 0.00010 -0.00090 0.00028 -0.00108 27 7D-2 -0.00065 0.00118 0.00031 -0.00030 0.00031 28 2 C 1S 0.00000 0.00001 0.56307 0.00002 -0.00069 29 2S -0.00002 -0.00001 0.46295 0.00003 -0.00066 30 2PX -0.00022 -0.00001 0.00003 -0.00008 0.00045 31 2PY -0.00018 0.00028 0.00044 0.00008 -0.00015 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00074 0.00022 0.02253 -0.00054 0.00122 34 3PX -0.00028 -0.00040 -0.00384 0.00029 -0.00045 35 3PY -0.00029 0.00002 -0.00105 -0.00061 0.00004 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.01384 0.01295 0.00323 0.00690 0.00198 38 4PX -0.01054 -0.00170 -0.00815 -0.00604 0.00032 39 4PY -0.00639 0.00729 -0.00382 -0.00061 -0.00412 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00309 0.01099 -0.01355 0.02653 0.03306 42 5PX 0.00825 0.00327 -0.01006 0.00268 0.02078 43 5PY -0.00569 0.00053 0.00003 0.00711 -0.00567 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00017 0.00008 -0.00109 0.00012 -0.00008 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00001 -0.00000 -0.00019 -0.00002 0.00017 49 6D-2 -0.00000 0.00013 0.00077 0.00006 -0.00009 50 7D 0 -0.00098 -0.00067 -0.00192 -0.00123 0.00045 51 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0.00000 0.00000 0.00000 319 19 H 1S 0.00004 -0.00001 -0.00001 -0.00061 -0.00167 320 2S 0.00033 -0.00013 -0.00060 -0.00445 -0.00627 321 3S 0.00002 -0.00017 -0.00224 -0.00850 -0.00461 322 4PX 0.00001 -0.00000 -0.00001 -0.00010 -0.00008 323 4PY 0.00002 0.00001 0.00003 0.00019 -0.00006 324 4PZ 0.00002 0.00000 0.00003 0.00031 0.00011 316 317 318 319 320 316 4PX 0.00030 317 4PY -0.00000 0.00073 318 4PZ -0.00000 0.00000 0.00104 319 19 H 1S 0.00002 0.00004 -0.00001 0.08291 320 2S 0.00017 0.00033 -0.00013 0.08401 0.17161 321 3S 0.00009 0.00002 -0.00017 0.01512 0.04834 322 4PX -0.00000 0.00001 -0.00000 0.00000 0.00000 323 4PY 0.00001 0.00002 0.00001 0.00000 0.00000 324 4PZ -0.00000 0.00002 0.00000 0.00000 0.00000 321 322 323 324 321 3S 0.03201 322 4PX 0.00000 0.00100 323 4PY 0.00000 0.00000 0.00082 324 4PZ 0.00000 0.00000 0.00000 0.00031 Gross orbital populations: 1 1 1 C 1S 1.10313 2 2S 0.88536 3 2PX 0.21161 4 2PY 0.22533 5 2PZ 0.22661 6 3S 0.74656 7 3PX 0.48632 8 3PY 0.49698 9 3PZ 0.50239 10 4S 0.46063 11 4PX 0.25166 12 4PY 0.32921 13 4PZ 0.33439 14 5S 0.26140 15 5PX 0.02524 16 5PY 0.02216 17 5PZ 0.01690 18 6D 0 0.00256 19 6D+1 0.00059 20 6D-1 0.00324 21 6D+2 0.00203 22 6D-2 0.00316 23 7D 0 0.00496 24 7D+1 0.00992 25 7D-1 0.00127 26 7D+2 0.00846 27 7D-2 0.00945 28 2 C 1S 1.10363 29 2S 0.88477 30 2PX 0.24387 31 2PY 0.22196 32 2PZ 0.15751 33 3S 0.78140 34 3PX 0.51374 35 3PY 0.46656 36 3PZ 0.37868 37 4S 0.21374 38 4PX 0.03809 39 4PY -0.01186 40 4PZ 0.21003 41 5S -0.20148 42 5PX 0.00735 43 5PY -0.00378 44 5PZ 0.02455 45 6D 0 0.00303 46 6D+1 0.00400 47 6D-1 0.00662 48 6D+2 0.01836 49 6D-2 0.01035 50 7D 0 0.00339 51 7D+1 0.02829 52 7D-1 0.05381 53 7D+2 0.11779 54 7D-2 0.05836 55 3 N 1S 1.09446 56 2S 0.89623 57 2PX 0.24973 58 2PY 0.25432 59 2PZ 0.31354 60 3S 0.84827 61 3PX 0.56830 62 3PY 0.58234 63 3PZ 0.68028 64 4S 0.65212 65 4PX 0.29145 66 4PY 0.24945 67 4PZ 0.57807 68 5S -0.01639 69 5PX 0.03439 70 5PY 0.00205 71 5PZ 0.02542 72 6D 0 0.00070 73 6D+1 0.00029 74 6D-1 0.00049 75 6D+2 0.00200 76 6D-2 0.00246 77 7D 0 0.00412 78 7D+1 0.00844 79 7D-1 0.01210 80 7D+2 0.01449 81 7D-2 0.01671 82 4 C 1S 1.10335 83 2S 0.88500 84 2PX 0.22242 85 2PY 0.23722 86 2PZ 0.18190 87 3S 0.77882 88 3PX 0.50363 89 3PY 0.53004 90 3PZ 0.44644 91 4S 0.25655 92 4PX -0.01549 93 4PY 0.06231 94 4PZ 0.29048 95 5S -0.01357 96 5PX -0.06522 97 5PY -0.27146 98 5PZ -0.00245 99 6D 0 0.00207 100 6D+1 0.00307 101 6D-1 0.00239 102 6D+2 0.00669 103 6D-2 0.00759 104 7D 0 0.00675 105 7D+1 0.04023 106 7D-1 0.02995 107 7D+2 0.04147 108 7D-2 0.05031 109 5 C 1S 1.10322 110 2S 0.88513 111 2PX 0.23660 112 2PY 0.23744 113 2PZ 0.18371 114 3S 0.77093 115 3PX 0.50935 116 3PY 0.51740 117 3PZ 0.44352 118 4S 0.40711 119 4PX 0.23872 120 4PY 0.17992 121 4PZ 0.36819 122 5S 0.20718 123 5PX 0.03096 124 5PY 0.10459 125 5PZ 0.04124 126 6D 0 0.00169 127 6D+1 0.00093 128 6D-1 0.00164 129 6D+2 0.00577 130 6D-2 0.00487 131 7D 0 0.00404 132 7D+1 0.00747 133 7D-1 0.02448 134 7D+2 0.01944 135 7D-2 0.01448 136 6 C 1S 1.10326 137 2S 0.88520 138 2PX 0.24512 139 2PY 0.23658 140 2PZ 0.17130 141 3S 0.78001 142 3PX 0.53353 143 3PY 0.51027 144 3PZ 0.42079 145 4S 0.36736 146 4PX 0.16054 147 4PY 0.20692 148 4PZ 0.34172 149 5S 0.02153 150 5PX -0.00473 151 5PY 0.00813 152 5PZ 0.01521 153 6D 0 0.00170 154 6D+1 0.00214 155 6D-1 0.00075 156 6D+2 0.00536 157 6D-2 0.00568 158 7D 0 0.00366 159 7D+1 0.02928 160 7D-1 0.00521 161 7D+2 0.02231 162 7D-2 0.01270 163 7 C 1S 1.10323 164 2S 0.88523 165 2PX 0.23798 166 2PY 0.24171 167 2PZ 0.17560 168 3S 0.77644 169 3PX 0.51463 170 3PY 0.52392 171 3PZ 0.42883 172 4S 0.37540 173 4PX 0.19424 174 4PY 0.17640 175 4PZ 0.35246 176 5S 0.00857 177 5PX 0.02183 178 5PY -0.00990 179 5PZ 0.02679 180 6D 0 0.00169 181 6D+1 0.00110 182 6D-1 0.00145 183 6D+2 0.00565 184 6D-2 0.00545 185 7D 0 0.00354 186 7D+1 0.01184 187 7D-1 0.01827 188 7D+2 0.01318 189 7D-2 0.02183 190 8 C 1S 1.10327 191 2S 0.88518 192 2PX 0.23803 193 2PY 0.24459 194 2PZ 0.16931 195 3S 0.78048 196 3PX 0.51424 197 3PY 0.53040 198 3PZ 0.41619 199 4S 0.36378 200 4PX 0.20189 201 4PY 0.16014 202 4PZ 0.34023 203 5S 0.21131 204 5PX 0.00242 205 5PY 0.04166 206 5PZ 0.02446 207 6D 0 0.00168 208 6D+1 0.00094 209 6D-1 0.00183 210 6D+2 0.00553 211 6D-2 0.00556 212 7D 0 0.00362 213 7D+1 0.00920 214 7D-1 0.02385 215 7D+2 0.01749 216 7D-2 0.01956 217 9 C 1S 1.10325 218 2S 0.88501 219 2PX 0.23620 220 2PY 0.24544 221 2PZ 0.17540 222 3S 0.77508 223 3PX 0.51943 224 3PY 0.52580 225 3PZ 0.42681 226 4S 0.39135 227 4PX 0.17643 228 4PY 0.25221 229 4PZ 0.34712 230 5S -0.17000 231 5PX -0.13195 232 5PY 0.02064 233 5PZ 0.01784 234 6D 0 0.00170 235 6D+1 0.00168 236 6D-1 0.00081 237 6D+2 0.00511 238 6D-2 0.00543 239 7D 0 0.00331 240 7D+1 0.02540 241 7D-1 0.00576 242 7D+2 0.02805 243 7D-2 0.01425 244 10 H 1S 0.27728 245 2S 0.49346 246 3S 0.04704 247 4PX 0.00373 248 4PY 0.02045 249 4PZ 0.00614 250 11 H 1S 0.28092 251 2S 0.52525 252 3S 0.07953 253 4PX 0.01525 254 4PY 0.00599 255 4PZ 0.00611 256 12 H 1S 0.28077 257 2S 0.52704 258 3S 0.08127 259 4PX 0.01299 260 4PY 0.00827 261 4PZ 0.00652 262 13 H 1S 0.28086 263 2S 0.52703 264 3S 0.08127 265 4PX 0.00355 266 4PY 0.01770 267 4PZ 0.00624 268 14 H 1S 0.28032 269 2S 0.53006 270 3S 0.09419 271 4PX 0.01497 272 4PY 0.00605 273 4PZ 0.00662 274 15 H 1S 0.27795 275 2S 0.45058 276 3S 0.00905 277 4PX 0.02058 278 4PY 0.01271 279 4PZ 0.01535 280 16 O 1S 1.08392 281 2S 0.90898 282 2PX 0.34005 283 2PY 0.34484 284 2PZ 0.28835 285 3S 1.00728 286 3PX 0.69573 287 3PY 0.70763 288 3PZ 0.60891 289 4S 0.91154 290 4PX 0.46062 291 4PY 0.50018 292 4PZ 0.50578 293 5S 0.02868 294 5PX 0.00148 295 5PY 0.02988 296 5PZ 0.02548 297 6D 0 0.00049 298 6D+1 0.00039 299 6D-1 0.00032 300 6D+2 0.00057 301 6D-2 0.00154 302 7D 0 0.00185 303 7D+1 0.00687 304 7D-1 0.00571 305 7D+2 0.00751 306 7D-2 0.00603 307 17 H 1S 0.27607 308 2S 0.48934 309 3S 0.05991 310 4PX 0.00473 311 4PY 0.00878 312 4PZ 0.01167 313 18 H 1S 0.27607 314 2S 0.48934 315 3S 0.05991 316 4PX 0.00473 317 4PY 0.00878 318 4PZ 0.01167 319 19 H 1S 0.27976 320 2S 0.50566 321 3S 0.08061 322 4PX 0.01046 323 4PY 0.00982 324 4PZ 0.00513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.766376 -0.161722 -0.076747 -0.174943 -0.034296 0.006235 2 C -0.161722 4.922697 0.413578 -0.072022 -0.008368 0.001213 3 N -0.076747 0.413578 6.686109 -0.011480 -0.069496 0.059721 4 C -0.174943 -0.072022 -0.011480 7.308195 0.000194 -0.084024 5 C -0.034296 -0.008368 -0.069496 0.000194 8.281843 0.239023 6 C 0.006235 0.001213 0.059721 -0.084024 0.239023 5.150540 7 C 0.005470 0.011278 0.001124 -0.468976 0.271657 0.394729 8 C 0.013175 -0.037015 0.039092 -0.395164 -1.120287 0.372763 9 C 0.078867 -0.055952 -0.041770 -0.166150 -1.192012 -0.379811 10 H 0.001457 0.007150 -0.003199 -0.114351 0.003564 -0.012669 11 H 0.000204 0.001638 -0.000408 0.027235 -0.014775 0.032555 12 H -0.000011 -0.000074 0.000448 -0.007214 0.029285 -0.080184 13 H 0.000093 0.000252 -0.000476 0.031054 -0.067706 0.416322 14 H -0.000627 0.008044 -0.005869 -0.017568 0.339917 -0.031439 15 H 0.037617 -0.048423 0.349190 -0.093263 -0.000676 0.003044 16 O -0.021861 0.454897 0.025655 -0.465415 -0.092327 0.005160 17 H 0.400499 -0.021295 -0.000993 -0.005435 0.002922 0.000052 18 H 0.400499 -0.021295 -0.000993 -0.005435 0.002922 0.000052 19 H 0.391225 -0.061811 0.002323 0.035223 -0.021357 -0.001753 7 8 9 10 11 12 1 C 0.005470 0.013175 0.078867 0.001457 0.000204 -0.000011 2 C 0.011278 -0.037015 -0.055952 0.007150 0.001638 -0.000074 3 N 0.001124 0.039092 -0.041770 -0.003199 -0.000408 0.000448 4 C -0.468976 -0.395164 -0.166150 -0.114351 0.027235 -0.007214 5 C 0.271657 -1.120287 -1.192012 0.003564 -0.014775 0.029285 6 C 0.394729 0.372763 -0.379811 -0.012669 0.032555 -0.080184 7 C 5.154833 0.305010 0.103760 0.034437 -0.079774 0.439137 8 C 0.305010 7.226613 -0.520724 -0.078229 0.440427 -0.068923 9 C 0.103760 -0.520724 7.232110 0.513578 -0.072640 0.025107 10 H 0.034437 -0.078229 0.513578 0.507358 -0.005193 -0.000343 11 H -0.079774 0.440427 -0.072640 -0.005193 0.589787 -0.005666 12 H 0.439137 -0.068923 0.025107 -0.000343 -0.005666 0.591230 13 H -0.064045 0.015273 0.005511 0.000091 -0.000447 -0.005495 14 H 0.002157 0.009150 0.018829 -0.000378 0.000099 -0.000439 15 H 0.002547 0.003738 0.033058 -0.000221 0.000040 -0.000010 16 O 0.004247 0.110571 0.301400 -0.004985 -0.000043 0.000010 17 H -0.000003 0.000223 -0.001879 0.000003 0.000000 -0.000000 18 H -0.000003 0.000223 -0.001879 0.000003 0.000000 -0.000000 19 H -0.000234 0.000935 0.008149 0.000029 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000093 -0.000627 0.037617 -0.021861 0.400499 0.400499 2 C 0.000252 0.008044 -0.048423 0.454897 -0.021295 -0.021295 3 N -0.000476 -0.005869 0.349190 0.025655 -0.000993 -0.000993 4 C 0.031054 -0.017568 -0.093263 -0.465415 -0.005435 -0.005435 5 C -0.067706 0.339917 -0.000676 -0.092327 0.002922 0.002922 6 C 0.416322 -0.031439 0.003044 0.005160 0.000052 0.000052 7 C -0.064045 0.002157 0.002547 0.004247 -0.000003 -0.000003 8 C 0.015273 0.009150 0.003738 0.110571 0.000223 0.000223 9 C 0.005511 0.018829 0.033058 0.301400 -0.001879 -0.001879 10 H 0.000091 -0.000378 -0.000221 -0.004985 0.000003 0.000003 11 H -0.000447 0.000099 0.000040 -0.000043 0.000000 0.000000 12 H -0.005495 -0.000439 -0.000010 0.000010 -0.000000 -0.000000 13 H 0.593453 -0.007144 -0.000074 -0.000007 0.000000 0.000000 14 H -0.007144 0.604206 0.013230 0.000031 -0.000000 -0.000000 15 H -0.000074 0.013230 0.475686 0.006671 -0.000648 -0.000648 16 O -0.000007 0.000031 0.006671 8.150108 0.000282 0.000282 17 H 0.000000 -0.000000 -0.000648 0.000282 0.528899 -0.024023 18 H 0.000000 -0.000000 -0.000648 0.000282 -0.024023 0.528899 19 H 0.000000 0.000016 0.005372 0.005908 -0.028103 -0.028103 19 1 C 0.391225 2 C -0.061811 3 N 0.002323 4 C 0.035223 5 C -0.021357 6 C -0.001753 7 C -0.000234 8 C 0.000935 9 C 0.008149 10 H 0.000029 11 H -0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000016 15 H 0.005372 16 O 0.005908 17 H -0.028103 18 H -0.028103 19 H 0.583628 Mulliken charges: 1 1 C -0.631512 2 C 0.667229 3 N -0.365807 4 C 0.679539 5 C -0.550027 6 C -0.091529 7 C -0.117352 8 C -0.316853 9 C 0.112447 10 H 0.151898 11 H 0.086962 12 H 0.083141 13 H 0.083345 14 H 0.067784 15 H 0.213769 16 O -0.480583 17 H 0.149498 18 H 0.149498 19 H 0.108554 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223961 2 C 0.667229 3 N -0.152038 4 C 0.679539 5 C -0.482243 6 C -0.008184 7 C -0.034211 8 C -0.229891 9 C 0.264344 16 O -0.480583 Electronic spatial extent (au): = 1713.1772 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5670 Y= 2.3903 Z= 0.0000 Tot= 3.5075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2497 YY= -62.8265 ZZ= -62.8726 XY= -2.4193 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3999 YY= -5.1769 ZZ= -5.2230 XY= -2.4193 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2946 YYY= 24.4763 ZZZ= 0.0000 XYY= 6.5314 XXY= -9.6289 XXZ= 0.0000 XZZ= 8.3620 YZZ= -11.3588 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.8128 YYYY= -1190.5710 ZZZZ= -77.9112 XXXY= 318.4867 XXXZ= 0.0000 YYYX= 320.1646 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -333.3080 XXZZ= -207.0112 YYZZ= -217.3743 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 118.6710 N-N= 4.852240721637D+02 E-N=-1.995988958237D+03 KE= 4.385862337033D+02 Symmetry A' KE= 4.230243585517D+02 Symmetry A" KE= 1.556187515160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.098027 29.126663 2 O -14.364372 22.047272 3 O -10.286793 15.957627 4 O -10.228182 15.954477 5 O -10.185177 15.953575 6 O -10.182943 15.950807 7 O -10.181122 15.953194 8 O -10.177333 15.952043 9 O -10.173805 15.952970 10 O -10.171575 15.951443 11 O -1.052628 2.505003 12 O -0.954724 2.092747 13 O -0.859175 1.557955 14 O -0.773703 1.583388 15 O -0.756822 1.606399 16 O -0.731988 1.585054 17 O -0.643283 1.605784 18 O -0.624204 1.500233 19 O -0.578504 1.632222 20 O -0.548636 1.316224 21 O -0.501838 1.305623 22 O -0.493139 1.648224 23 O -0.465277 1.152868 24 O -0.452798 1.543888 25 O -0.447523 1.347453 26 O -0.430239 1.299524 27 O -0.418920 1.961284 28 O -0.414128 1.330338 29 O -0.408084 1.105165 30 O -0.371488 1.488902 31 O -0.367885 1.303880 32 O -0.355361 1.431019 33 O -0.317940 1.634424 34 O -0.266428 2.370846 35 O -0.262968 1.122003 36 O -0.233268 1.462597 37 V -0.028059 1.494236 38 V -0.019911 1.249417 39 V -0.013995 0.394925 40 V 0.008045 0.323830 41 V 0.019611 0.312402 42 V 0.024635 1.377298 43 V 0.031719 0.283494 44 V 0.041430 0.300065 45 V 0.044730 0.276233 46 V 0.045461 0.583870 47 V 0.060202 0.280484 48 V 0.062368 0.246518 49 V 0.063608 0.329775 50 V 0.079444 0.300703 51 V 0.086202 0.290655 52 V 0.090435 0.399086 53 V 0.092991 0.305849 54 V 0.098330 0.346969 55 V 0.117394 0.407151 56 V 0.117683 0.541458 57 V 0.132744 0.354724 58 V 0.133369 0.801424 59 V 0.136263 0.408938 60 V 0.144278 0.639786 61 V 0.149077 0.667040 62 V 0.154190 0.860083 63 V 0.154402 0.526484 64 V 0.162084 0.397269 65 V 0.162335 0.465529 66 V 0.172849 0.642536 67 V 0.184193 0.712784 68 V 0.194563 0.836008 69 V 0.198558 0.908935 70 V 0.200056 0.614745 71 V 0.201864 0.914518 72 V 0.203774 0.623762 73 V 0.209702 0.558079 74 V 0.222560 1.028542 75 V 0.227825 0.674614 76 V 0.228710 0.789395 77 V 0.231622 0.865938 78 V 0.240930 0.925228 79 V 0.251324 0.725978 80 V 0.258167 0.675137 81 V 0.263715 0.586587 82 V 0.268701 0.871927 83 V 0.269646 0.725118 84 V 0.278171 0.756118 85 V 0.286197 1.149085 86 V 0.299755 1.176941 87 V 0.300787 0.681594 88 V 0.314806 1.303880 89 V 0.318548 1.281829 90 V 0.325480 1.255610 91 V 0.338846 1.184276 92 V 0.347289 0.694121 93 V 0.357571 1.034321 94 V 0.370614 1.525731 95 V 0.406558 0.865311 96 V 0.409167 1.817478 97 V 0.434986 1.325370 98 V 0.461157 1.100641 99 V 0.474361 1.220271 100 V 0.475253 1.513154 101 V 0.482272 1.007694 102 V 0.491883 1.645611 103 V 0.512850 1.607047 104 V 0.516796 1.485979 105 V 0.524771 1.285318 106 V 0.527559 1.725305 107 V 0.533031 1.392408 108 V 0.535032 1.463080 109 V 0.540070 1.508619 110 V 0.550607 1.678798 111 V 0.556378 1.237384 112 V 0.574645 1.441801 113 V 0.588220 1.860552 114 V 0.603912 1.484277 115 V 0.607721 1.596526 116 V 0.614506 1.803691 117 V 0.616488 1.465506 118 V 0.639544 1.853758 119 V 0.640886 1.469772 120 V 0.648941 1.756271 121 V 0.659995 1.779918 122 V 0.665810 1.688206 123 V 0.673829 1.442054 124 V 0.682904 1.882421 125 V 0.694542 1.454141 126 V 0.700768 1.799162 127 V 0.712815 2.355640 128 V 0.723713 1.811820 129 V 0.740486 2.091157 130 V 0.758894 1.471489 131 V 0.765677 1.412629 132 V 0.766772 1.969047 133 V 0.781070 2.193344 134 V 0.785772 1.633517 135 V 0.796710 2.163819 136 V 0.799106 1.812203 137 V 0.806394 1.821102 138 V 0.822594 1.769157 139 V 0.823705 1.544694 140 V 0.834198 1.744884 141 V 0.848340 1.896491 142 V 0.854057 2.047682 143 V 0.857970 1.747969 144 V 0.867401 2.021697 145 V 0.897084 1.833381 146 V 0.906290 1.608573 147 V 0.929814 1.794824 148 V 0.963396 1.697253 149 V 0.978485 1.843229 150 V 1.005624 1.742109 151 V 1.033852 1.694390 152 V 1.064437 1.834712 153 V 1.085990 1.882581 154 V 1.088822 1.721545 155 V 1.126855 1.896675 156 V 1.127255 1.721900 157 V 1.134900 1.880274 158 V 1.136892 2.132005 159 V 1.151971 2.177976 160 V 1.168361 2.089226 161 V 1.191691 2.237086 162 V 1.212199 2.178185 163 V 1.215552 1.980365 164 V 1.233872 2.177847 165 V 1.236153 1.910027 166 V 1.277196 2.397083 167 V 1.290621 1.995819 168 V 1.293428 2.516387 169 V 1.301970 2.502749 170 V 1.326560 2.639479 171 V 1.336283 2.399680 172 V 1.349712 2.112810 173 V 1.352417 2.262788 174 V 1.360263 2.553579 175 V 1.388598 2.640661 176 V 1.418557 2.801409 177 V 1.439568 2.103472 178 V 1.448784 2.756956 179 V 1.484782 2.491239 180 V 1.511220 2.276846 181 V 1.522087 2.849738 182 V 1.537084 2.612912 183 V 1.557709 2.922181 184 V 1.560805 2.586052 185 V 1.584292 2.929110 186 V 1.609331 2.913795 187 V 1.616960 2.183291 188 V 1.632551 2.694505 189 V 1.687703 2.461562 190 V 1.703618 2.548952 191 V 1.755003 3.444528 192 V 1.757983 2.598899 193 V 1.758885 3.354865 194 V 1.781821 2.598368 195 V 1.796706 3.037616 196 V 1.818730 2.748341 197 V 1.904716 2.768506 198 V 1.906576 3.057229 199 V 1.910137 2.919063 200 V 1.928265 2.671018 201 V 1.963026 3.181176 202 V 1.992966 3.399795 203 V 2.005348 2.695562 204 V 2.107542 3.564596 205 V 2.121094 3.478781 206 V 2.145033 3.703816 207 V 2.187436 3.348014 208 V 2.232315 4.050417 209 V 2.255564 4.149013 210 V 2.277473 3.342087 211 V 2.288961 3.567194 212 V 2.326930 3.201649 213 V 2.340660 4.234970 214 V 2.344070 4.157756 215 V 2.359739 4.046434 216 V 2.420112 3.700951 217 V 2.500276 3.841562 218 V 2.533571 3.821362 219 V 2.618365 3.947286 220 V 2.628660 5.964477 221 V 2.632185 3.991567 222 V 2.648792 4.243807 223 V 2.670751 3.614405 224 V 2.673128 4.119332 225 V 2.708522 4.199626 226 V 2.745568 4.163275 227 V 2.749927 4.107653 228 V 2.775993 4.115696 229 V 2.789660 4.514992 230 V 2.805097 6.076263 231 V 2.809752 4.226631 232 V 2.838190 6.278021 233 V 2.841911 6.246397 234 V 2.848524 4.711264 235 V 2.860313 6.253324 236 V 2.882175 4.706554 237 V 2.905303 6.145430 238 V 2.968218 5.010382 239 V 3.001580 5.464288 240 V 3.059727 4.716507 241 V 3.092986 5.527682 242 V 3.104063 6.072751 243 V 3.126830 4.976754 244 V 3.132549 5.267593 245 V 3.168119 5.749463 246 V 3.175501 5.967413 247 V 3.203293 5.597883 248 V 3.212143 5.292760 249 V 3.268909 5.559896 250 V 3.273783 4.994478 251 V 3.281050 5.626010 252 V 3.287215 4.924958 253 V 3.298846 4.917267 254 V 3.322056 5.446924 255 V 3.328322 5.003690 256 V 3.358342 5.615586 257 V 3.358668 5.145816 258 V 3.392717 6.105840 259 V 3.428485 5.213810 260 V 3.434015 6.096755 261 V 3.446449 5.644768 262 V 3.458415 5.777558 263 V 3.469816 5.997090 264 V 3.478944 5.245057 265 V 3.502942 5.851536 266 V 3.547468 6.367292 267 V 3.558020 6.459470 268 V 3.573172 5.312071 269 V 3.586363 5.320415 270 V 3.597831 5.399637 271 V 3.610359 5.360507 272 V 3.619555 6.553147 273 V 3.660455 6.831460 274 V 3.661833 5.400290 275 V 3.708092 6.098481 276 V 3.746984 6.418467 277 V 3.759093 5.532061 278 V 3.763688 6.518437 279 V 3.768590 6.229344 280 V 3.836146 6.142252 281 V 3.844330 6.020326 282 V 3.884696 6.368504 283 V 3.891045 6.237964 284 V 3.925041 8.786392 285 V 3.937950 6.283211 286 V 3.949442 6.250818 287 V 3.957463 5.997594 288 V 3.980762 6.102213 289 V 4.089674 6.039355 290 V 4.147381 6.128974 291 V 4.198432 6.231857 292 V 4.264198 6.585456 293 V 4.352501 7.383948 294 V 4.394457 6.917313 295 V 4.541797 6.830224 296 V 4.617996 7.019974 297 V 4.779548 7.677939 298 V 4.821821 7.689370 299 V 4.971243 7.559380 300 V 5.044528 8.315930 301 V 5.066273 9.364108 302 V 5.084418 10.878672 303 V 5.123859 9.186580 304 V 5.299585 8.412205 305 V 5.331971 9.419073 306 V 5.431436 10.096713 307 V 5.560391 8.710510 308 V 5.732170 8.824770 309 V 6.136965 12.186772 310 V 6.833220 10.211556 311 V 6.920332 10.305741 312 V 7.067929 10.457270 313 V 7.246714 10.676502 314 V 7.304734 10.666896 315 V 23.676483 60.281980 316 V 23.960842 60.356251 317 V 24.001305 60.356916 318 V 24.012370 60.361384 319 V 24.085862 60.456894 320 V 24.104907 60.422921 321 V 24.127026 60.428300 322 V 24.180358 60.472425 323 V 35.696709 89.032483 324 V 50.055000 123.680298 Total kinetic energy from orbitals= 4.385862337033D+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: C8H9ON acetanilide Cs Storage needed: 316354 in NPA, 421264 in NBO ( 104855605 available) GSVD: LWork= 47862 too small for GESVD, short by 64863 words or 64863 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -10.04632 2 C 1 S Val( 2S) 1.11584 -0.28002 3 C 1 S Ryd( 4S) 0.00040 1.07492 4 C 1 S Ryd( 3S) 0.00019 0.63466 5 C 1 S Ryd( 5S) 0.00000 23.34046 6 C 1 px Val( 2p) 1.08980 -0.11631 7 C 1 px Ryd( 4p) 0.00136 0.62986 8 C 1 px Ryd( 3p) 0.00019 0.58123 9 C 1 px Ryd( 5p) 0.00005 2.59286 10 C 1 py Val( 2p) 1.20884 -0.11740 11 C 1 py Ryd( 3p) 0.00212 0.63323 12 C 1 py Ryd( 4p) 0.00008 0.63392 13 C 1 py Ryd( 5p) 0.00005 2.73066 14 C 1 pz Val( 2p) 1.22904 -0.12296 15 C 1 pz Ryd( 3p) 0.00098 0.54766 16 C 1 pz Ryd( 4p) 0.00009 0.55184 17 C 1 pz Ryd( 5p) 0.00002 2.71554 18 C 1 dxy Ryd( 3d) 0.00147 1.75974 19 C 1 dxy Ryd( 4d) 0.00010 3.14114 20 C 1 dxz Ryd( 3d) 0.00023 1.33049 21 C 1 dxz Ryd( 4d) 0.00004 2.76108 22 C 1 dyz Ryd( 3d) 0.00158 1.64165 23 C 1 dyz Ryd( 4d) 0.00011 3.07100 24 C 1 dx2y2 Ryd( 3d) 0.00100 1.68858 25 C 1 dx2y2 Ryd( 4d) 0.00008 3.03428 26 C 1 dz2 Ryd( 3d) 0.00137 1.67140 27 C 1 dz2 Ryd( 4d) 0.00004 3.10873 28 C 2 S Cor( 1S) 1.99944 -10.16399 29 C 2 S Val( 2S) 0.77839 -0.13271 30 C 2 S Ryd( 3S) 0.00392 0.77633 31 C 2 S Ryd( 4S) 0.00014 1.51096 32 C 2 S Ryd( 5S) 0.00004 21.73419 33 C 2 px Val( 2p) 0.91606 -0.05446 34 C 2 px Ryd( 4p) 0.01186 1.34793 35 C 2 px Ryd( 3p) 0.00025 0.55302 36 C 2 px Ryd( 5p) 0.00019 2.49357 37 C 2 py Val( 2p) 0.79863 -0.00530 38 C 2 py Ryd( 4p) 0.00956 1.14545 39 C 2 py Ryd( 3p) 0.00032 0.43337 40 C 2 py Ryd( 5p) 0.00019 2.59919 41 C 2 pz Val( 2p) 0.78535 -0.12345 42 C 2 pz Ryd( 4p) 0.00143 0.75436 43 C 2 pz Ryd( 3p) 0.00051 0.32801 44 C 2 pz Ryd( 5p) 0.00029 2.51126 45 C 2 dxy Ryd( 4d) 0.00108 3.46232 46 C 2 dxy Ryd( 3d) 0.00004 3.24378 47 C 2 dxz Ryd( 4d) 0.00085 2.69189 48 C 2 dxz Ryd( 3d) 0.00002 2.41711 49 C 2 dyz Ryd( 4d) 0.00158 2.77551 50 C 2 dyz Ryd( 3d) 0.00011 2.51666 51 C 2 dx2y2 Ryd( 4d) 0.00232 3.41978 52 C 2 dx2y2 Ryd( 3d) 0.00006 3.14814 53 C 2 dz2 Ryd( 4d) 0.00026 2.85878 54 C 2 dz2 Ryd( 3d) 0.00009 2.77184 55 N 3 S Cor( 1S) 1.99926 -14.19142 56 N 3 S Val( 2S) 1.24753 -0.54629 57 N 3 S Ryd( 3S) 0.00083 1.60266 58 N 3 S Ryd( 4S) 0.00004 1.65407 59 N 3 S Ryd( 5S) 0.00000 34.58046 60 N 3 px Val( 2p) 1.34407 -0.25444 61 N 3 px Ryd( 4p) 0.00407 0.88634 62 N 3 px Ryd( 3p) 0.00062 0.83800 63 N 3 px Ryd( 5p) 0.00005 4.46248 64 N 3 py Val( 2p) 1.32853 -0.26344 65 N 3 py Ryd( 4p) 0.00303 1.12189 66 N 3 py Ryd( 3p) 0.00061 0.83973 67 N 3 py Ryd( 5p) 0.00005 4.51313 68 N 3 pz Val( 2p) 1.66789 -0.27391 69 N 3 pz Ryd( 3p) 0.00277 0.43117 70 N 3 pz Ryd( 4p) 0.00087 0.54596 71 N 3 pz Ryd( 5p) 0.00000 3.85635 72 N 3 dxy Ryd( 3d) 0.00161 1.86481 73 N 3 dxy Ryd( 4d) 0.00026 5.14501 74 N 3 dxz Ryd( 3d) 0.00052 1.30674 75 N 3 dxz Ryd( 4d) 0.00006 4.72827 76 N 3 dyz Ryd( 3d) 0.00054 1.29964 77 N 3 dyz Ryd( 4d) 0.00006 4.73691 78 N 3 dx2y2 Ryd( 3d) 0.00170 1.98924 79 N 3 dx2y2 Ryd( 4d) 0.00012 5.16539 80 N 3 dz2 Ryd( 3d) 0.00204 1.59691 81 N 3 dz2 Ryd( 4d) 0.00003 4.92611 82 C 4 S Cor( 1S) 1.99896 -10.08649 83 C 4 S Val( 2S) 0.83707 -0.13465 84 C 4 S Ryd( 3S) 0.00088 1.15995 85 C 4 S Ryd( 4S) 0.00006 1.64215 86 C 4 S Ryd( 5S) 0.00002 20.21160 87 C 4 px Val( 2p) 0.95357 -0.04949 88 C 4 px Ryd( 4p) 0.00551 1.16555 89 C 4 px Ryd( 3p) 0.00012 0.59685 90 C 4 px Ryd( 5p) 0.00014 3.32399 91 C 4 py Val( 2p) 1.02964 -0.06420 92 C 4 py Ryd( 4p) 0.00703 1.23418 93 C 4 py Ryd( 3p) 0.00013 0.76030 94 C 4 py Ryd( 5p) 0.00015 3.35409 95 C 4 pz Val( 2p) 1.00687 -0.12162 96 C 4 pz Ryd( 4p) 0.00124 0.57957 97 C 4 pz Ryd( 3p) 0.00050 0.42060 98 C 4 pz Ryd( 5p) 0.00001 2.73538 99 C 4 dxy Ryd( 3d) 0.00086 2.75356 100 C 4 dxy Ryd( 4d) 0.00086 3.18383 101 C 4 dxz Ryd( 4d) 0.00073 2.42407 102 C 4 dxz Ryd( 3d) 0.00010 2.14547 103 C 4 dyz Ryd( 4d) 0.00053 2.41179 104 C 4 dyz Ryd( 3d) 0.00007 2.11208 105 C 4 dx2y2 Ryd( 3d) 0.00055 2.84967 106 C 4 dx2y2 Ryd( 4d) 0.00077 3.37963 107 C 4 dz2 Ryd( 4d) 0.00061 2.72902 108 C 4 dz2 Ryd( 3d) 0.00041 2.67745 109 C 5 S Cor( 1S) 1.99906 -10.03507 110 C 5 S Val( 2S) 0.93754 -0.16917 111 C 5 S Ryd( 4S) 0.00132 1.18289 112 C 5 S Ryd( 3S) 0.00007 0.72641 113 C 5 S Ryd( 5S) 0.00002 21.77807 114 C 5 px Val( 2p) 1.15984 -0.07119 115 C 5 px Ryd( 4p) 0.00553 1.15992 116 C 5 px Ryd( 3p) 0.00025 0.43594 117 C 5 px Ryd( 5p) 0.00008 3.45478 118 C 5 py Val( 2p) 1.06847 -0.06003 119 C 5 py Ryd( 4p) 0.00393 0.97594 120 C 5 py Ryd( 3p) 0.00043 0.53179 121 C 5 py Ryd( 5p) 0.00017 3.29976 122 C 5 pz Val( 2p) 1.04934 -0.12119 123 C 5 pz Ryd( 4p) 0.00115 0.53254 124 C 5 pz Ryd( 3p) 0.00050 0.34005 125 C 5 pz Ryd( 5p) 0.00002 2.75008 126 C 5 dxy Ryd( 3d) 0.00060 2.16752 127 C 5 dxy Ryd( 4d) 0.00055 3.63756 128 C 5 dxz Ryd( 3d) 0.00030 1.28528 129 C 5 dxz Ryd( 4d) 0.00011 3.02127 130 C 5 dyz Ryd( 3d) 0.00032 1.36888 131 C 5 dyz Ryd( 4d) 0.00009 3.10012 132 C 5 dx2y2 Ryd( 3d) 0.00093 2.10427 133 C 5 dx2y2 Ryd( 4d) 0.00057 3.63701 134 C 5 dz2 Ryd( 3d) 0.00154 1.83132 135 C 5 dz2 Ryd( 4d) 0.00004 3.37733 136 C 6 S Cor( 1S) 1.99916 -10.03346 137 C 6 S Val( 2S) 0.94629 -0.16734 138 C 6 S Ryd( 3S) 0.00115 1.41082 139 C 6 S Ryd( 4S) 0.00008 1.75918 140 C 6 S Ryd( 5S) 0.00001 20.31994 141 C 6 px Val( 2p) 1.06358 -0.05286 142 C 6 px Ryd( 4p) 0.00465 0.80327 143 C 6 px Ryd( 3p) 0.00037 0.53681 144 C 6 px Ryd( 5p) 0.00017 3.39106 145 C 6 py Val( 2p) 1.16835 -0.05845 146 C 6 py Ryd( 4p) 0.00681 1.12786 147 C 6 py Ryd( 3p) 0.00025 0.36329 148 C 6 py Ryd( 5p) 0.00007 3.42720 149 C 6 pz Val( 2p) 0.99322 -0.11249 150 C 6 pz Ryd( 4p) 0.00100 0.51043 151 C 6 pz Ryd( 3p) 0.00036 0.31193 152 C 6 pz Ryd( 5p) 0.00001 2.75668 153 C 6 dxy Ryd( 3d) 0.00080 2.12297 154 C 6 dxy Ryd( 4d) 0.00040 3.50205 155 C 6 dxz Ryd( 3d) 0.00025 1.49357 156 C 6 dxz Ryd( 4d) 0.00014 2.99632 157 C 6 dyz Ryd( 3d) 0.00035 1.38857 158 C 6 dyz Ryd( 4d) 0.00007 2.89165 159 C 6 dx2y2 Ryd( 3d) 0.00070 2.25282 160 C 6 dx2y2 Ryd( 4d) 0.00079 3.55132 161 C 6 dz2 Ryd( 3d) 0.00136 1.87294 162 C 6 dz2 Ryd( 4d) 0.00009 3.23351 163 C 7 S Cor( 1S) 1.99914 -10.02695 164 C 7 S Val( 2S) 0.94839 -0.16352 165 C 7 S Ryd( 3S) 0.00123 1.06006 166 C 7 S Ryd( 4S) 0.00009 1.81387 167 C 7 S Ryd( 5S) 0.00001 20.72515 168 C 7 px Val( 2p) 1.13281 -0.05311 169 C 7 px Ryd( 4p) 0.00607 0.99523 170 C 7 px Ryd( 3p) 0.00036 0.47759 171 C 7 px Ryd( 5p) 0.00011 3.39950 172 C 7 py Val( 2p) 1.10189 -0.05224 173 C 7 py Ryd( 4p) 0.00542 0.88085 174 C 7 py Ryd( 3p) 0.00041 0.51738 175 C 7 py Ryd( 5p) 0.00016 3.38388 176 C 7 pz Val( 2p) 1.01916 -0.10919 177 C 7 pz Ryd( 4p) 0.00160 0.50187 178 C 7 pz Ryd( 3p) 0.00036 0.31755 179 C 7 pz Ryd( 5p) 0.00002 2.75984 180 C 7 dxy Ryd( 3d) 0.00070 2.23916 181 C 7 dxy Ryd( 4d) 0.00079 3.53873 182 C 7 dxz Ryd( 3d) 0.00027 1.42654 183 C 7 dxz Ryd( 4d) 0.00008 2.92606 184 C 7 dyz Ryd( 3d) 0.00023 1.46096 185 C 7 dyz Ryd( 4d) 0.00011 2.95933 186 C 7 dx2y2 Ryd( 3d) 0.00079 2.10352 187 C 7 dx2y2 Ryd( 4d) 0.00045 3.48724 188 C 7 dz2 Ryd( 3d) 0.00139 1.86700 189 C 7 dz2 Ryd( 4d) 0.00009 3.22299 190 C 8 S Cor( 1S) 1.99916 -10.03041 191 C 8 S Val( 2S) 0.94901 -0.16494 192 C 8 S Ryd( 3S) 0.00110 1.40807 193 C 8 S Ryd( 4S) 0.00011 2.32717 194 C 8 S Ryd( 5S) 0.00001 19.73914 195 C 8 px Val( 2p) 1.14870 -0.05087 196 C 8 px Ryd( 4p) 0.00621 1.08439 197 C 8 px Ryd( 3p) 0.00030 0.37184 198 C 8 px Ryd( 5p) 0.00008 3.45527 199 C 8 py Val( 2p) 1.08152 -0.04782 200 C 8 py Ryd( 4p) 0.00488 0.87197 201 C 8 py Ryd( 3p) 0.00036 0.48961 202 C 8 py Ryd( 5p) 0.00016 3.44580 203 C 8 pz Val( 2p) 0.98388 -0.10821 204 C 8 pz Ryd( 4p) 0.00092 0.51868 205 C 8 pz Ryd( 3p) 0.00034 0.32326 206 C 8 pz Ryd( 5p) 0.00002 2.75926 207 C 8 dxy Ryd( 3d) 0.00076 2.25394 208 C 8 dxy Ryd( 4d) 0.00068 3.55562 209 C 8 dxz Ryd( 3d) 0.00036 1.41588 210 C 8 dxz Ryd( 4d) 0.00005 2.90909 211 C 8 dyz Ryd( 3d) 0.00022 1.48614 212 C 8 dyz Ryd( 4d) 0.00013 2.98243 213 C 8 dx2y2 Ryd( 3d) 0.00076 2.19132 214 C 8 dx2y2 Ryd( 4d) 0.00054 3.52718 215 C 8 dz2 Ryd( 3d) 0.00132 1.90787 216 C 8 dz2 Ryd( 4d) 0.00008 3.25260 217 C 9 S Cor( 1S) 1.99904 -10.02284 218 C 9 S Val( 2S) 0.94735 -0.15826 219 C 9 S Ryd( 4S) 0.00142 1.22322 220 C 9 S Ryd( 3S) 0.00005 1.00698 221 C 9 S Ryd( 5S) 0.00002 21.39996 222 C 9 px Val( 2p) 1.05220 -0.04605 223 C 9 px Ryd( 4p) 0.00411 1.07312 224 C 9 px Ryd( 3p) 0.00041 0.69519 225 C 9 px Ryd( 5p) 0.00018 3.29770 226 C 9 py Val( 2p) 1.20423 -0.05760 227 C 9 py Ryd( 4p) 0.00537 1.20005 228 C 9 py Ryd( 3p) 0.00031 0.54187 229 C 9 py Ryd( 5p) 0.00009 3.44539 230 C 9 pz Val( 2p) 1.00683 -0.10652 231 C 9 pz Ryd( 4p) 0.00140 0.53544 232 C 9 pz Ryd( 3p) 0.00069 0.36817 233 C 9 pz Ryd( 5p) 0.00002 2.77973 234 C 9 dxy Ryd( 3d) 0.00091 2.19915 235 C 9 dxy Ryd( 4d) 0.00026 3.57384 236 C 9 dxz Ryd( 3d) 0.00021 1.46670 237 C 9 dxz Ryd( 4d) 0.00011 3.05498 238 C 9 dyz Ryd( 3d) 0.00047 1.36102 239 C 9 dyz Ryd( 4d) 0.00004 2.95172 240 C 9 dx2y2 Ryd( 3d) 0.00089 2.19796 241 C 9 dx2y2 Ryd( 4d) 0.00076 3.65005 242 C 9 dz2 Ryd( 3d) 0.00144 1.90580 243 C 9 dz2 Ryd( 4d) 0.00006 3.32404 244 H 10 S Val( 1S) 0.74917 0.08445 245 H 10 S Ryd( 3S) 0.00088 1.55814 246 H 10 S Ryd( 2S) 0.00014 1.51279 247 H 10 px Ryd( 2p) 0.00004 2.65661 248 H 10 py Ryd( 2p) 0.00040 2.96985 249 H 10 pz Ryd( 2p) 0.00018 1.98293 250 H 11 S Val( 1S) 0.79220 0.05069 251 H 11 S Ryd( 2S) 0.00051 1.07432 252 H 11 S Ryd( 3S) 0.00015 2.02960 253 H 11 px Ryd( 2p) 0.00033 2.84592 254 H 11 py Ryd( 2p) 0.00012 2.63392 255 H 11 pz Ryd( 2p) 0.00020 1.91675 256 H 12 S Val( 1S) 0.79265 0.04868 257 H 12 S Ryd( 2S) 0.00049 1.03447 258 H 12 S Ryd( 3S) 0.00015 2.01677 259 H 12 px Ryd( 2p) 0.00029 2.78501 260 H 12 py Ryd( 2p) 0.00017 2.66716 261 H 12 pz Ryd( 2p) 0.00021 1.92199 262 H 13 S Val( 1S) 0.79252 0.04376 263 H 13 S Ryd( 2S) 0.00052 1.04301 264 H 13 S Ryd( 3S) 0.00015 2.01738 265 H 13 px Ryd( 2p) 0.00005 2.56307 266 H 13 py Ryd( 2p) 0.00040 2.88747 267 H 13 pz Ryd( 2p) 0.00020 1.91446 268 H 14 S Val( 1S) 0.80081 0.02460 269 H 14 S Ryd( 2S) 0.00068 1.36645 270 H 14 S Ryd( 3S) 0.00013 1.66981 271 H 14 px Ryd( 2p) 0.00035 2.85002 272 H 14 py Ryd( 2p) 0.00012 2.64949 273 H 14 pz Ryd( 2p) 0.00022 1.93566 274 H 15 S Val( 1S) 0.60929 0.05477 275 H 15 S Ryd( 2S) 0.00111 0.93289 276 H 15 S Ryd( 3S) 0.00020 2.04608 277 H 15 px Ryd( 2p) 0.00027 2.77416 278 H 15 py Ryd( 2p) 0.00020 2.70254 279 H 15 pz Ryd( 2p) 0.00066 1.90936 280 O 16 S Cor( 1S) 1.99974 -18.83233 281 O 16 S Val( 2S) 1.69648 -0.87811 282 O 16 S Ryd( 4S) 0.00050 1.74763 283 O 16 S Ryd( 3S) 0.00011 1.41381 284 O 16 S Ryd( 5S) 0.00000 49.43499 285 O 16 px Val( 2p) 1.69746 -0.27469 286 O 16 px Ryd( 3p) 0.00204 0.77834 287 O 16 px Ryd( 4p) 0.00019 1.15175 288 O 16 px Ryd( 5p) 0.00004 5.42179 289 O 16 py Val( 2p) 1.72935 -0.27110 290 O 16 py Ryd( 3p) 0.00154 0.75974 291 O 16 py Ryd( 4p) 0.00010 1.05607 292 O 16 py Ryd( 5p) 0.00004 5.36664 293 O 16 pz Val( 2p) 1.47992 -0.24372 294 O 16 pz Ryd( 3p) 0.00177 0.55676 295 O 16 pz Ryd( 4p) 0.00021 0.92078 296 O 16 pz Ryd( 5p) 0.00001 5.00191 297 O 16 dxy Ryd( 3d) 0.00631 2.07130 298 O 16 dxy Ryd( 4d) 0.00003 7.02737 299 O 16 dxz Ryd( 3d) 0.00313 1.57467 300 O 16 dxz Ryd( 4d) 0.00004 6.83201 301 O 16 dyz Ryd( 3d) 0.00245 1.56304 302 O 16 dyz Ryd( 4d) 0.00001 6.81640 303 O 16 dx2y2 Ryd( 3d) 0.00576 1.83521 304 O 16 dx2y2 Ryd( 4d) 0.00008 7.01183 305 O 16 dz2 Ryd( 3d) 0.00218 1.74628 306 O 16 dz2 Ryd( 4d) 0.00001 6.89071 307 H 17 S Val( 1S) 0.76812 0.02260 308 H 17 S Ryd( 2S) 0.00074 0.70367 309 H 17 S Ryd( 3S) 0.00011 2.03013 310 H 17 px Ryd( 2p) 0.00014 1.99282 311 H 17 py Ryd( 2p) 0.00016 2.22800 312 H 17 pz Ryd( 2p) 0.00019 2.48035 313 H 18 S Val( 1S) 0.76812 0.02260 314 H 18 S Ryd( 2S) 0.00074 0.70367 315 H 18 S Ryd( 3S) 0.00011 2.03013 316 H 18 px Ryd( 2p) 0.00014 1.99282 317 H 18 py Ryd( 2p) 0.00016 2.22800 318 H 18 pz Ryd( 2p) 0.00019 2.48035 319 H 19 S Val( 1S) 0.80617 0.00247 320 H 19 S Ryd( 2S) 0.00082 0.63815 321 H 19 S Ryd( 3S) 0.00011 2.10274 322 H 19 px Ryd( 2p) 0.00021 2.43398 323 H 19 py Ryd( 2p) 0.00015 2.40570 324 H 19 pz Ryd( 2p) 0.00011 1.88095 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom N 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom H 10 Population inversion found on atom O 16 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.65437 1.99929 4.64352 0.01155 6.65437 C 2 0.68703 1.99944 3.27844 0.03510 5.31297 N 3 -0.60718 1.99926 5.58803 0.01990 7.60718 C 4 0.15259 1.99896 3.82716 0.02128 5.84741 C 5 -0.23279 1.99906 4.21519 0.01854 6.23279 C 6 -0.19049 1.99916 4.17144 0.01989 6.19049 C 7 -0.22212 1.99914 4.20225 0.02073 6.22212 C 8 -0.18168 1.99916 4.16311 0.01941 6.18168 C 9 -0.22886 1.99904 4.21061 0.01920 6.22886 H 10 0.24919 0.00000 0.74917 0.00164 0.75081 H 11 0.20650 0.00000 0.79220 0.00131 0.79350 H 12 0.20605 0.00000 0.79265 0.00130 0.79395 H 13 0.20615 0.00000 0.79252 0.00133 0.79385 H 14 0.19770 0.00000 0.80081 0.00149 0.80230 H 15 0.38827 0.00000 0.60929 0.00245 0.61173 O 16 -0.62950 1.99974 6.60320 0.02655 8.62950 H 17 0.23054 0.00000 0.76812 0.00134 0.76946 H 18 0.23054 0.00000 0.76812 0.00134 0.76946 H 19 0.19243 0.00000 0.80617 0.00139 0.80757 ======================================================================= * Total * -0.00000 19.99226 51.78200 0.22574 72.00000 Natural Population -------------------------------------------------------- Core 19.99226 ( 99.9613% of 20) Valence 51.78200 ( 99.5808% of 52) Natural Minimal Basis 71.77426 ( 99.6865% of 72) Natural Rydberg Basis 0.22574 ( 0.3135% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.53)3d( 0.01) C 2 [core]2S( 0.78)2p( 2.50)4p( 0.02)4d( 0.01) N 3 [core]2S( 1.25)2p( 4.34)3d( 0.01)4p( 0.01) C 4 [core]2S( 0.84)2p( 2.99)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.28)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.25)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 9 [core]2S( 0.95)2p( 3.26)4p( 0.01) H 10 1S( 0.75) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.80) H 15 1S( 0.61) O 16 [core]2S( 1.70)2p( 4.91)3p( 0.01)3d( 0.02) H 17 1S( 0.77) H 18 1S( 0.77) H 19 1S( 0.81) 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 67.88132 4.11868 10 21 0 5 6 5 0.46 2(2) 1.90 67.88132 4.11868 10 21 0 5 6 5 0.46 3(1) 1.80 68.34313 3.65687 10 21 0 5 3 4 0.46 4(2) 1.80 68.34313 3.65687 10 21 0 5 3 4 0.46 5(1) 1.70 68.99500 3.00500 10 22 0 4 2 4 0.44 6(2) 1.70 68.99500 3.00500 10 22 0 4 2 4 0.44 7(1) 1.60 70.12866 1.87134 10 23 0 3 0 4 0.44 8(2) 1.60 70.10296 1.89704 10 23 0 3 0 4 0.46 9(3) 1.60 69.51178 2.48822 10 22 0 4 1 4 0.44 10(4) 1.60 70.12866 1.87134 10 23 0 3 0 4 0.44 11(5) 1.60 69.51178 2.48822 10 22 0 4 1 4 0.44 12(6) 1.60 70.12866 1.87134 10 23 0 3 0 4 0.44 13(7) 1.60 69.51178 2.48822 10 22 0 4 1 4 0.44 14(8) 1.60 70.12866 1.87134 10 23 0 3 0 4 0.44 15(9) 1.60 69.51178 2.48822 10 22 0 4 1 4 0.44 16(1) 1.50 70.12866 1.87134 10 23 0 3 0 4 0.44 17(2) 1.50 70.10296 1.89704 10 23 0 3 0 4 0.46 18(3) 1.50 69.51178 2.48822 10 22 0 4 1 4 0.44 19(4) 1.50 70.12866 1.87134 10 23 0 3 0 4 0.44 20(5) 1.50 69.51178 2.48822 10 22 0 4 1 4 0.44 21(6) 1.50 70.12866 1.87134 10 23 0 3 0 4 0.44 22(7) 1.50 69.51178 2.48822 10 22 0 4 1 4 0.44 23(8) 1.50 70.12866 1.87134 10 23 0 3 0 4 0.44 24(9) 1.50 69.51178 2.48822 10 22 0 4 1 4 0.44 25(1) 1.60 70.12866 1.87134 10 23 0 3 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 19.99226 ( 99.961% of 20) Valence Lewis 50.13639 ( 96.416% of 52) ================== ============================ Total Lewis 70.12866 ( 97.401% of 72) ----------------------------------------------------- Valence non-Lewis 1.72979 ( 2.402% of 72) Rydberg non-Lewis 0.14155 ( 0.197% of 72) ================== ============================ Total non-Lewis 1.87134 ( 2.599% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98435) BD ( 1) C 1 - C 2 ( 50.70%) 0.7120* C 1 s( 27.59%)p 2.62( 72.25%)d 0.01( 0.15%) -0.0003 -0.5252 0.0093 0.0048 -0.0007 0.7984 -0.0112 -0.0097 0.0001 -0.2913 -0.0027 0.0033 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0228 -0.0027 -0.0000 -0.0000 0.0000 0.0000 -0.0259 0.0014 0.0179 -0.0005 ( 49.30%) 0.7022* C 2 s( 35.73%)p 1.80( 64.23%)d 0.00( 0.04%) 0.0001 -0.5972 -0.0255 -0.0004 -0.0015 -0.7599 -0.0220 0.0103 0.0022 0.2536 -0.0063 -0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0068 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0169 0.0023 0.0034 -0.0025 2. (1.97636) BD ( 1) C 1 - H 17 ( 61.31%) 0.7830* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) -0.0001 0.4884 0.0030 0.0037 -0.0000 0.1416 -0.0106 0.0037 -0.0008 -0.4909 0.0004 -0.0011 0.0004 0.7066 0.0068 0.0043 0.0007 -0.0026 -0.0004 0.0010 0.0032 -0.0240 -0.0031 -0.0041 -0.0039 0.0161 0.0019 ( 38.69%) 0.6220* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0003 -0.0011 0.0088 -0.0122 3. (1.97636) BD ( 1) C 1 - H 18 ( 61.31%) 0.7830* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) -0.0001 0.4884 0.0030 0.0037 -0.0000 0.1416 -0.0106 0.0037 -0.0008 -0.4909 0.0004 -0.0011 0.0004 -0.7066 -0.0068 -0.0043 -0.0007 -0.0026 -0.0004 -0.0010 -0.0032 0.0240 0.0031 -0.0041 -0.0039 0.0161 0.0019 ( 38.69%) 0.6220* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0003 -0.0011 0.0088 0.0122 4. (1.98909) BD ( 1) C 1 - H 19 ( 59.64%) 0.7723* C 1 s( 24.68%)p 3.05( 75.23%)d 0.00( 0.10%) -0.0001 0.4967 0.0009 -0.0017 -0.0005 0.5658 -0.0121 0.0045 -0.0011 0.6572 0.0083 -0.0053 0.0009 0.0000 0.0000 0.0000 0.0000 0.0223 0.0054 0.0000 0.0000 -0.0000 -0.0000 -0.0114 0.0025 -0.0171 -0.0010 ( 40.36%) 0.6353* H 19 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0012 0.0001 -0.0127 -0.0098 0.0000 5. (1.99082) BD ( 1) C 2 - N 3 ( 36.61%) 0.6050* C 2 s( 31.13%)p 2.21( 68.76%)d 0.00( 0.10%) 0.0001 0.5579 -0.0051 0.0028 -0.0011 -0.1665 -0.0051 0.0026 0.0022 0.8119 -0.0254 -0.0017 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0091 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0270 0.0058 -0.0110 0.0066 ( 63.39%) 0.7962* N 3 s( 36.86%)p 1.71( 63.01%)d 0.00( 0.13%) -0.0001 0.6071 0.0032 0.0005 0.0001 0.0797 -0.0111 -0.0026 -0.0017 -0.7897 0.0028 0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0283 -0.0028 -0.0223 0.0010 6. (1.99391) BD ( 1) C 2 - O 16 ( 35.32%) 0.5943* C 2 s( 33.14%)p 2.01( 66.76%)d 0.00( 0.10%) 0.0000 0.5748 -0.0322 -0.0034 -0.0019 -0.6262 0.0400 0.0047 0.0013 -0.5218 0.0403 0.0055 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0262 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0063 -0.0017 -0.0142 0.0034 ( 64.68%) 0.8043* O 16 s( 41.13%)p 1.42( 58.36%)d 0.01( 0.51%) 0.0000 0.6412 -0.0112 -0.0029 -0.0001 0.5684 -0.0146 -0.0003 -0.0012 0.5101 -0.0096 0.0015 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0615 0.0040 0.0000 0.0000 0.0000 0.0000 0.0052 0.0007 -0.0353 -0.0020 7. (1.99076) BD ( 2) C 2 - O 16 ( 29.54%) 0.5436* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0383 0.0221 0.0178 0.0000 0.0000 -0.0311 -0.0028 -0.0238 0.0005 0.0000 0.0000 0.0000 0.0000 ( 70.46%) 0.8394* O 16 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0100 0.0082 -0.0018 0.0000 0.0000 0.0442 0.0005 0.0406 0.0005 0.0000 0.0000 0.0000 0.0000 8. (1.98732) BD ( 1) N 3 - C 4 ( 62.01%) 0.7875* N 3 s( 37.22%)p 1.68( 62.69%)d 0.00( 0.09%) -0.0001 0.6100 0.0054 0.0010 0.0002 -0.6830 0.0009 0.0042 -0.0007 0.4003 -0.0107 -0.0066 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0112 0.0016 -0.0217 0.0008 ( 37.99%) 0.6164* C 4 s( 26.79%)p 2.73( 73.13%)d 0.00( 0.08%) -0.0001 0.5173 -0.0177 0.0014 -0.0005 0.7066 -0.0245 0.0008 -0.0029 -0.4810 0.0074 0.0023 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0207 0.0082 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0044 -0.0159 -0.0014 9. (1.98359) BD ( 1) N 3 - H 15 ( 69.82%) 0.8356* N 3 s( 25.76%)p 2.88( 74.13%)d 0.00( 0.11%) -0.0004 0.5075 -0.0054 -0.0021 -0.0003 0.7254 -0.0125 0.0001 -0.0005 0.4637 -0.0030 0.0005 0.0006 0.0000 0.0000 0.0000 0.0000 0.0197 0.0066 0.0000 0.0000 0.0000 0.0000 0.0097 0.0026 -0.0228 0.0022 ( 30.18%) 0.5494* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0050 0.0008 -0.0186 -0.0108 0.0000 10. (1.97272) BD ( 1) C 4 - C 5 ( 51.17%) 0.7153* C 4 s( 35.73%)p 1.80( 64.20%)d 0.00( 0.06%) -0.0000 0.5978 0.0030 -0.0004 -0.0002 0.1025 -0.0227 0.0020 0.0003 0.7943 0.0087 -0.0071 0.0021 0.0000 0.0000 0.0000 0.0000 0.0080 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0059 -0.0141 -0.0099 ( 48.83%) 0.6988* C 5 s( 34.96%)p 1.86( 64.90%)d 0.00( 0.14%) 0.0001 0.5913 -0.0040 0.0005 0.0019 -0.0441 -0.0264 0.0038 -0.0027 -0.8037 0.0146 0.0125 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0069 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0190 -0.0103 -0.0286 0.0042 11. (1.97127) BD ( 1) C 4 - C 9 ( 51.63%) 0.7185* C 4 s( 37.30%)p 1.68( 62.66%)d 0.00( 0.05%) -0.0000 0.6107 0.0062 -0.0010 0.0005 -0.6994 -0.0110 0.0058 -0.0018 -0.3701 0.0146 0.0019 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0132 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0075 -0.0039 -0.0121 -0.0077 ( 48.37%) 0.6955* C 9 s( 33.91%)p 1.94( 65.95%)d 0.00( 0.14%) 0.0001 0.5823 -0.0064 0.0004 0.0017 0.7518 -0.0213 -0.0102 0.0014 0.3053 0.0204 -0.0079 0.0034 0.0000 0.0000 0.0000 0.0000 0.0193 0.0058 0.0000 0.0000 0.0000 0.0000 0.0118 0.0072 -0.0274 0.0044 12. (1.63621) BD ( 2) C 4 - C 9 ( 49.97%) 0.7069* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0176 0.0151 0.0012 0.0000 0.0000 -0.0139 0.0012 0.0016 0.0047 0.0000 0.0000 0.0000 0.0000 ( 50.03%) 0.7073* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0142 0.0162 0.0033 0.0000 0.0000 0.0109 0.0022 0.0196 0.0005 0.0000 0.0000 0.0000 0.0000 13. (1.97663) BD ( 1) C 5 - C 6 ( 50.59%) 0.7113* C 5 s( 36.84%)p 1.71( 63.05%)d 0.00( 0.10%) -0.0000 0.6067 -0.0185 0.0002 -0.0003 -0.6303 -0.0080 0.0117 -0.0020 0.4811 -0.0403 -0.0033 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.0114 0.0000 0.0000 0.0000 0.0000 0.0115 0.0018 -0.0249 0.0028 ( 49.41%) 0.7029* C 6 s( 35.57%)p 1.81( 64.31%)d 0.00( 0.12%) 0.0001 0.5963 -0.0119 0.0003 0.0004 0.6637 -0.0400 -0.0072 0.0001 -0.4477 -0.0218 0.0108 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0006 0.0052 -0.0265 0.0048 14. (1.70224) BD ( 2) C 5 - C 6 ( 52.07%) 0.7216* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0167 0.0201 0.0012 0.0000 0.0000 -0.0122 -0.0076 -0.0035 0.0047 0.0000 0.0000 0.0000 0.0000 ( 47.93%) 0.6923* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0175 0.0169 0.0015 0.0000 0.0000 0.0064 0.0049 -0.0147 -0.0050 0.0000 0.0000 0.0000 0.0000 15. (1.97792) BD ( 1) C 5 - H 14 ( 59.92%) 0.7741* C 5 s( 28.04%)p 2.56( 71.92%)d 0.00( 0.05%) -0.0004 0.5292 0.0188 -0.0010 -0.0014 0.7739 0.0127 -0.0028 -0.0035 0.3464 -0.0079 0.0037 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0069 0.0098 0.0000 0.0000 0.0000 0.0000 0.0107 0.0072 -0.0123 -0.0015 ( 40.08%) 0.6331* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0006 -0.0188 -0.0089 0.0000 16. (1.97825) BD ( 1) C 6 - C 7 ( 50.25%) 0.7089* C 6 s( 36.00%)p 1.77( 63.89%)d 0.00( 0.11%) 0.0001 0.5999 -0.0120 -0.0013 -0.0006 -0.7401 0.0330 0.0090 0.0000 -0.2984 -0.0290 0.0092 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0166 0.0060 0.0000 0.0000 0.0000 0.0000 0.0072 0.0081 -0.0256 0.0049 ( 49.75%) 0.7053* C 7 s( 35.43%)p 1.82( 64.45%)d 0.00( 0.12%) 0.0001 0.5951 -0.0124 -0.0007 0.0001 0.7178 -0.0025 -0.0134 0.0017 0.3563 -0.0457 -0.0003 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0096 0.0091 0.0000 0.0000 0.0000 0.0000 0.0152 0.0057 -0.0266 0.0052 17. (1.97885) BD ( 1) C 6 - H 13 ( 60.35%) 0.7768* C 6 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) -0.0004 0.5316 0.0201 0.0008 0.0001 0.0909 0.0043 -0.0006 -0.0002 0.8414 0.0164 0.0020 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0038 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0163 -0.0097 -0.0070 -0.0041 ( 39.65%) 0.6297* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0009 -0.0024 -0.0203 0.0000 18. (1.97938) BD ( 1) C 7 - C 8 ( 50.00%) 0.7071* C 7 s( 35.70%)p 1.80( 64.18%)d 0.00( 0.12%) 0.0000 0.5974 -0.0118 -0.0005 0.0003 -0.1012 0.0427 -0.0039 0.0013 -0.7933 0.0170 0.0126 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0018 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0100 -0.0264 0.0050 ( 50.00%) 0.7071* C 8 s( 36.04%)p 1.77( 63.85%)d 0.00( 0.11%) 0.0001 0.6001 -0.0144 -0.0005 -0.0008 0.0456 0.0373 0.0057 0.0018 0.7965 -0.0230 0.0114 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0100 -0.0251 0.0046 19. (1.66694) BD ( 2) C 7 - C 8 ( 51.34%) 0.7165* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0209 0.0166 0.0019 0.0000 0.0000 0.0089 0.0003 -0.0127 -0.0062 0.0000 0.0000 0.0000 0.0000 ( 48.66%) 0.6976* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0154 -0.0159 0.0017 0.0000 0.0000 0.0107 0.0011 0.0117 0.0064 0.0000 0.0000 0.0000 0.0000 20. (1.97951) BD ( 1) C 7 - H 12 ( 60.37%) 0.7770* C 7 s( 28.74%)p 2.48( 71.22%)d 0.00( 0.04%) 0.0004 -0.5357 -0.0201 -0.0010 0.0003 0.6867 0.0120 0.0012 -0.0019 -0.4903 -0.0091 -0.0009 0.0014 0.0000 0.0000 0.0000 0.0000 0.0153 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.0033 0.0067 0.0045 ( 39.63%) 0.6295* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0010 -0.0169 0.0120 0.0000 21. (1.97607) BD ( 1) C 8 - C 9 ( 49.64%) 0.7046* C 8 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.12%) 0.0001 0.5974 -0.0086 -0.0008 0.0008 0.6350 0.0093 0.0131 0.0022 -0.4864 0.0427 -0.0035 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0105 0.0000 0.0000 0.0000 0.0000 0.0110 0.0012 -0.0260 0.0051 ( 50.36%) 0.7096* C 9 s( 36.03%)p 1.77( 63.87%)d 0.00( 0.10%) -0.0001 0.5999 -0.0196 -0.0003 -0.0006 -0.6516 0.0385 0.0043 0.0004 0.4605 0.0200 -0.0113 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0181 -0.0094 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0040 -0.0237 0.0031 22. (1.97868) BD ( 1) C 8 - H 11 ( 60.37%) 0.7770* C 8 s( 28.14%)p 2.55( 71.81%)d 0.00( 0.04%) 0.0004 -0.5301 -0.0194 -0.0011 0.0000 0.7695 0.0144 -0.0025 -0.0015 0.3546 0.0068 0.0002 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0125 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0063 0.0074 0.0038 ( 39.63%) 0.6296* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 -0.0183 -0.0090 0.0000 23. (1.97637) BD ( 1) C 9 - H 10 ( 62.55%) 0.7909* C 9 s( 29.94%)p 2.34( 70.01%)d 0.00( 0.05%) 0.0003 -0.5468 -0.0205 0.0003 0.0008 0.0854 0.0005 0.0049 0.0015 0.8323 0.0084 -0.0031 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0160 0.0088 0.0123 0.0006 ( 37.45%) 0.6120* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0020 -0.0005 0.0011 -0.0203 0.0000 24. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0001 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 25. (1.99943) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 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 26. (1.99925) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0002 -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 27. (1.99896) CR ( 1) C 4 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 28. (1.99906) 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 0.0002 -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 29. (1.99916) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 30. (1.99914) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0002 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. (1.99916) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 32. (1.99905) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 33. (1.99974) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 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 34. (1.66879) LP ( 1) N 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0179 0.0058 0.0007 0.0000 0.0000 0.0065 -0.0028 -0.0113 0.0022 0.0000 0.0000 0.0000 0.0000 35. (1.97790) LP ( 1) O 16 s( 58.82%)p 0.70( 41.09%)d 0.00( 0.09%) -0.0004 0.7669 0.0062 0.0015 0.0001 -0.4708 0.0051 0.0026 -0.0035 -0.4349 -0.0004 -0.0028 -0.0032 -0.0000 -0.0000 -0.0000 -0.0000 -0.0258 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0004 -0.0004 0.0167 0.0005 36. (1.86609) LP ( 2) O 16 s( 0.01%)p 1.00( 99.69%)d 0.00( 0.30%) 0.0000 0.0071 -0.0057 -0.0030 0.0000 -0.6714 -0.0099 0.0066 -0.0001 0.7389 0.0093 -0.0046 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0547 0.0027 -0.0015 0.0002 37. (0.00227) RY*( 1) C 1 s( 2.09%)p45.13( 94.46%)d 1.64( 3.44%) -0.0000 0.0024 0.0337 0.1404 0.0089 -0.0061 -0.2708 0.0328 0.0090 0.0057 -0.9280 -0.0354 0.0879 -0.0000 -0.0000 -0.0000 -0.0000 0.1181 -0.1110 -0.0000 -0.0000 0.0000 0.0000 0.0048 -0.0622 -0.0569 0.0324 38. (0.00120) RY*( 2) C 1 s( 0.00%)p 1.00( 73.27%)d 0.36( 26.73%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0016 0.8471 0.0018 0.1227 -0.0000 -0.0000 0.2790 -0.1053 0.3236 -0.2714 -0.0000 -0.0000 0.0000 0.0000 39. (0.00118) RY*( 3) C 1 s( 26.58%)p 2.09( 55.49%)d 0.67( 17.92%) -0.0000 -0.0074 0.4921 -0.1536 0.0012 -0.0178 -0.7257 -0.0212 -0.0142 0.0070 0.1626 0.0292 0.0042 -0.0000 -0.0000 -0.0000 -0.0000 -0.2620 0.0597 -0.0000 -0.0000 0.0000 0.0000 -0.2803 0.1073 -0.0395 0.1241 40. (0.00022) RY*( 4) C 1 s( 7.48%)p 2.75( 20.61%)d 9.61( 71.91%) -0.0000 -0.0022 0.2143 0.1655 0.0390 -0.0266 -0.2170 0.0193 -0.1291 -0.0094 0.2531 -0.1675 0.2214 -0.0000 -0.0000 -0.0000 -0.0000 0.7957 -0.2096 -0.0000 -0.0000 0.0000 0.0000 0.1420 -0.0339 -0.0758 -0.1226 41. (0.00023) RY*( 5) C 1 s( 0.00%)p 1.00( 11.30%)d 7.85( 88.70%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0221 -0.0515 0.3191 0.0899 0.0000 0.0000 0.7524 0.0541 -0.5626 -0.0366 0.0000 0.0000 -0.0000 -0.0000 42. (0.00013) RY*( 6) C 1 s( 12.12%)p 5.39( 65.39%)d 1.85( 22.49%) 0.0000 -0.0077 -0.1019 0.3276 -0.0587 0.0057 -0.3036 0.3867 0.5132 0.0083 0.1271 0.2619 -0.2528 -0.0000 -0.0000 -0.0000 -0.0000 -0.0477 -0.0611 -0.0000 -0.0000 0.0000 0.0000 0.3372 -0.2703 0.1569 -0.0867 43. (0.00009) RY*( 7) C 1 s( 14.63%)p 2.17( 31.82%)d 3.66( 53.54%) 44. (0.00003) RY*( 8) C 1 s( 0.00%)p 1.00( 71.28%)d 0.40( 28.72%) 45. (0.00003) RY*( 9) C 1 s( 45.22%)p 0.40( 17.95%)d 0.81( 36.83%) 46. (0.00001) RY*(10) C 1 s( 19.41%)p 3.25( 63.05%)d 0.90( 17.55%) 47. (0.00001) RY*(11) C 1 s( 0.00%)p 1.00( 36.47%)d 1.74( 63.53%) 48. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 97.70%)d 0.02( 2.30%) 49. (0.00001) RY*(13) C 1 s( 4.53%)p18.68( 84.64%)d 2.39( 10.83%) 50. (0.00000) RY*(14) C 1 s( 2.69%)p 0.97( 2.62%)d35.22( 94.70%) 51. (0.00000) RY*(15) C 1 s( 98.45%)p 0.01( 1.23%)d 0.00( 0.32%) 52. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 4.44%)d21.51( 95.56%) 53. (0.00001) RY*(17) C 1 s( 13.49%)p 3.82( 51.49%)d 2.60( 35.03%) 54. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 5.65%)d16.69( 94.35%) 55. (0.00001) RY*(19) C 1 s( 26.11%)p 1.73( 45.14%)d 1.10( 28.75%) 56. (0.00000) RY*(20) C 1 s( 1.14%)p 3.54( 4.02%)d83.44( 94.84%) 57. (0.00001) RY*(21) C 1 s( 2.45%)p21.40( 52.38%)d18.45( 45.17%) 58. (0.00000) RY*(22) C 1 s( 23.62%)p 0.42( 10.00%)d 2.81( 66.38%) 59. (0.01528) RY*( 1) C 2 s( 11.91%)p 7.37( 87.82%)d 0.02( 0.27%) 0.0000 0.0338 0.3429 -0.0042 -0.0179 -0.0273 -0.7397 0.0249 0.0225 -0.0499 -0.5712 0.0041 0.0225 -0.0000 -0.0000 -0.0000 -0.0000 0.0388 0.0142 -0.0000 -0.0000 -0.0000 -0.0000 -0.0274 0.0126 -0.0096 -0.0024 60. (0.00591) RY*( 2) C 2 s( 5.74%)p13.62( 78.23%)d 2.79( 16.03%) -0.0000 0.0084 0.2213 -0.0885 0.0243 -0.0048 -0.4785 0.0149 0.0345 0.0288 0.7326 0.1010 -0.0644 0.0000 0.0000 0.0000 0.0000 0.0228 0.0171 0.0000 0.0000 0.0000 0.0000 0.3909 -0.0670 0.0068 -0.0459 61. (0.00321) RY*( 3) C 2 s( 0.00%)p 1.00( 29.35%)d 2.41( 70.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0539 -0.3675 -0.3148 -0.2375 0.0000 0.0000 0.3389 0.0286 0.7533 0.1527 0.0000 0.0000 0.0000 0.0000 62. (0.00216) RY*( 4) C 2 s( 7.76%)p 4.34( 33.64%)d 7.55( 58.60%) -0.0000 -0.0043 0.2506 -0.1210 -0.0110 -0.0262 0.3274 -0.1381 0.1149 0.0149 -0.3233 0.2907 -0.0841 0.0000 0.0000 0.0000 0.0000 -0.1827 -0.0069 0.0000 0.0000 0.0000 0.0000 0.7352 -0.0449 -0.0252 -0.0966 63. (0.00107) RY*( 5) C 2 s( 41.37%)p 0.46( 19.17%)d 0.95( 39.46%) 0.0000 0.0009 0.6229 0.1562 0.0360 -0.0310 0.1730 -0.0034 0.2376 -0.0128 0.1408 -0.1897 0.2200 0.0000 0.0000 0.0000 0.0000 -0.5597 0.0217 0.0000 0.0000 0.0000 0.0000 -0.2657 0.0054 0.0629 0.0792 64. (0.00104) RY*( 6) C 2 s( 0.00%)p 1.00( 59.26%)d 0.69( 40.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0256 0.6584 -0.3409 0.2055 0.0000 0.0000 -0.4459 -0.1007 0.4192 0.1509 0.0000 0.0000 0.0000 0.0000 65. (0.00032) RY*( 7) C 2 s( 30.00%)p 0.91( 27.23%)d 1.43( 42.77%) -0.0000 -0.0107 0.5082 -0.1947 -0.0608 -0.0035 0.2169 -0.2962 0.0692 0.0102 0.0534 0.1009 -0.3458 0.0000 0.0000 0.0000 0.0000 0.5835 -0.0485 0.0000 0.0000 0.0000 0.0000 -0.2832 -0.0662 0.0114 0.0109 66. (0.00017) RY*( 8) C 2 s( 19.66%)p 3.48( 68.45%)d 0.60( 11.89%) -0.0000 -0.0061 0.3217 0.1860 -0.2417 -0.0049 0.1617 0.5120 -0.5846 0.0102 -0.0021 -0.2149 0.0906 0.0000 0.0000 0.0000 0.0000 0.2000 -0.0250 0.0000 0.0000 0.0000 0.0000 0.1741 -0.0191 -0.2131 0.0470 67. (0.00017) RY*( 9) C 2 s( 0.00%)p 1.00( 32.07%)d 2.12( 67.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.5061 -0.0833 0.2399 0.0000 0.0000 0.7921 0.2069 -0.0620 -0.0722 0.0000 0.0000 0.0000 0.0000 68. (0.00007) RY*(10) C 2 s( 10.23%)p 4.48( 45.83%)d 4.30( 43.94%) 69. (0.00003) RY*(11) C 2 s( 36.33%)p 0.80( 29.00%)d 0.95( 34.67%) 70. (0.00003) RY*(12) C 2 s( 0.00%)p 1.00( 75.52%)d 0.32( 24.48%) 71. (0.00001) RY*(13) C 2 s( 58.89%)p 0.66( 38.86%)d 0.04( 2.25%) 72. (0.00000) RY*(14) C 2 s( 3.40%)p 0.32( 1.08%)d28.14( 95.52%) 73. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 98.61%)d 0.01( 1.39%) 74. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 75. (0.00001) RY*(17) C 2 s( 18.52%)p 4.19( 77.65%)d 0.21( 3.83%) 76. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 5.08%)d18.67( 94.92%) 77. (0.00000) RY*(19) C 2 s( 1.54%)p57.44( 88.57%)d 6.42( 9.89%) 78. (0.00000) RY*(20) C 2 s( 1.59%)p 0.75( 1.19%)d61.13( 97.22%) 79. (0.00000) RY*(21) C 2 s( 48.18%)p 0.01( 0.61%)d 1.06( 51.22%) 80. (0.00001) RY*(22) C 2 s( 4.88%)p 0.60( 2.92%)d18.89( 92.20%) 81. (0.00526) RY*( 1) N 3 s( 3.84%)p23.91( 91.92%)d 1.10( 4.24%) -0.0000 -0.0163 0.1954 -0.0013 -0.0003 -0.0038 -0.7865 -0.1219 -0.0068 -0.0007 -0.5319 -0.0528 -0.0062 -0.0000 -0.0000 -0.0000 -0.0000 0.0247 -0.1699 -0.0000 -0.0000 -0.0000 -0.0000 0.0169 -0.0857 -0.0708 0.0159 82. (0.00337) RY*( 2) N 3 s( 0.00%)p 1.00( 88.18%)d 0.13( 11.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.8085 -0.4773 0.0119 0.0000 0.0000 0.3342 -0.0231 -0.0763 0.0109 0.0000 0.0000 0.0000 0.0000 83. (0.00223) RY*( 3) N 3 s( 11.55%)p 7.02( 81.11%)d 0.64( 7.34%) 0.0000 -0.0018 0.3398 0.0029 -0.0068 -0.0129 -0.4278 0.0058 0.0254 0.0078 0.7694 0.1775 -0.0613 0.0000 0.0000 0.0000 0.0000 0.2449 -0.0783 0.0000 0.0000 0.0000 0.0000 0.0009 0.0707 -0.0447 -0.0169 84. (0.00093) RY*( 4) N 3 s( 1.01%)p38.00( 38.29%)d60.23( 60.70%) 0.0000 0.0145 -0.0649 0.0735 0.0158 -0.0130 0.0960 -0.3365 0.0201 -0.0086 -0.0036 -0.5095 0.0132 0.0000 0.0000 0.0000 0.0000 0.6831 -0.0940 0.0000 0.0000 0.0000 0.0000 0.1763 -0.0644 0.2974 -0.0889 85. (0.00069) RY*( 5) N 3 s( 33.83%)p 1.60( 53.97%)d 0.36( 12.20%) -0.0000 0.0000 0.5775 -0.0688 0.0008 0.0069 0.1893 0.6628 0.0650 -0.0111 -0.1500 -0.1839 -0.0619 0.0000 0.0000 0.0000 0.0000 0.1444 -0.0108 0.0000 0.0000 0.0000 0.0000 0.2492 -0.1950 -0.0189 -0.0243 86. (0.00040) RY*( 6) N 3 s( 5.13%)p 7.83( 40.12%)d10.68( 54.76%) 0.0000 0.0113 0.1988 0.1075 0.0076 -0.0089 0.1418 0.0057 -0.1467 0.0163 -0.2239 0.5541 0.0445 0.0000 0.0000 0.0000 0.0000 0.3900 0.0250 0.0000 0.0000 0.0000 0.0000 -0.5295 -0.1136 0.3051 -0.0925 87. (0.00040) RY*( 7) N 3 s( 0.00%)p 1.00( 11.05%)d 8.05( 88.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.2432 0.2232 -0.0386 0.0000 0.0000 -0.0918 -0.2855 0.8803 0.1568 0.0000 0.0000 0.0000 0.0000 88. (0.00028) RY*( 8) N 3 s( 10.89%)p 4.64( 50.58%)d 3.54( 38.53%) -0.0000 -0.0020 0.3050 -0.1249 0.0164 0.0007 0.2281 -0.5078 -0.0177 -0.0153 -0.1077 0.4275 -0.0323 0.0000 0.0000 0.0000 0.0000 0.0330 0.0804 0.0000 0.0000 0.0000 0.0000 0.5620 -0.1181 -0.2153 0.0402 89. (0.00013) RY*( 9) N 3 s( 20.14%)p 0.45( 9.09%)d 3.51( 70.77%) 0.0000 0.0234 0.4056 0.1902 0.0114 0.0183 0.0141 -0.1979 -0.0763 0.0023 0.0462 -0.1293 0.1630 0.0000 0.0000 0.0000 0.0000 -0.4816 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0761 0.1798 0.6480 -0.1328 90. (0.00010) RY*(10) N 3 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.1335 0.3071 -0.0004 0.0000 0.0000 0.7947 -0.0840 0.1017 -0.4888 0.0000 0.0000 0.0000 0.0000 91. (0.00006) RY*(11) N 3 s( 0.00%)p 1.00( 36.75%)d 1.72( 63.25%) 92. (0.00007) RY*(12) N 3 s( 19.51%)p 1.55( 30.27%)d 2.57( 50.22%) 93. (0.00006) RY*(13) N 3 s( 5.67%)p14.01( 79.38%)d 2.64( 14.96%) 94. (0.00003) RY*(14) N 3 s( 19.44%)p 3.35( 65.17%)d 0.79( 15.40%) 95. (0.00000) RY*(15) N 3 s( 68.75%)p 0.31( 20.99%)d 0.15( 10.26%) 96. (0.00000) RY*(16) N 3 s( 0.00%)p 1.00( 26.97%)d 2.71( 73.03%) 97. (0.00001) RY*(17) N 3 s( 0.29%)p20.58( 5.95%)d99.99( 93.76%) 98. (0.00000) RY*(18) N 3 s( 98.61%)p 0.01( 0.96%)d 0.00( 0.43%) 99. (0.00000) RY*(19) N 3 s( 0.00%)p 1.00( 26.01%)d 2.85( 73.99%) 100. (0.00001) RY*(20) N 3 s( 1.03%)p30.55( 31.46%)d65.55( 67.51%) 101. (0.00000) RY*(21) N 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 102. (0.00000) RY*(22) N 3 s( 0.48%)p 1.86( 0.90%)d99.99( 98.62%) 103. (0.00711) RY*( 1) C 4 s( 0.21%)p99.99( 95.59%)d20.06( 4.20%) -0.0000 -0.0114 0.0306 0.0320 0.0018 0.0060 0.1415 -0.0064 -0.0208 -0.0015 0.9654 -0.0574 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0014 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0973 0.1735 0.0284 0.0403 104. (0.00494) RY*( 2) C 4 s( 1.49%)p59.59( 88.92%)d 6.42( 9.59%) -0.0000 -0.0287 0.1172 -0.0182 -0.0053 -0.0032 -0.9332 0.0421 0.0119 -0.0046 0.1250 0.0217 0.0154 -0.0000 -0.0000 -0.0000 -0.0000 0.1439 -0.2196 -0.0000 -0.0000 -0.0000 -0.0000 -0.0324 -0.0118 0.0997 0.1258 105. (0.00200) RY*( 3) C 4 s( 0.00%)p 1.00( 64.70%)d 0.55( 35.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0261 0.6808 0.4245 0.0521 0.0000 0.0000 -0.5308 0.1604 0.2062 -0.0548 0.0000 0.0000 0.0000 0.0000 106. (0.00089) RY*( 4) C 4 s( 33.34%)p 0.29( 9.78%)d 1.71( 56.88%) 0.0000 0.0064 0.5727 0.0687 0.0263 0.0097 -0.0070 -0.1659 0.2118 -0.0108 -0.0843 -0.0008 0.1344 0.0000 0.0000 0.0000 0.0000 0.3029 0.5631 0.0000 0.0000 0.0000 0.0000 0.0314 0.3619 0.0723 0.1510 107. (0.00069) RY*( 5) C 4 s( 35.42%)p 0.53( 18.60%)d 1.30( 45.98%) 0.0000 0.0202 0.5938 0.0163 -0.0308 0.0190 0.2459 -0.0321 -0.2854 -0.0014 -0.0198 0.0148 -0.2051 -0.0000 -0.0000 -0.0000 -0.0000 0.1065 -0.3934 -0.0000 -0.0000 -0.0000 -0.0000 -0.0237 -0.3670 0.2500 0.3099 108. (0.00063) RY*( 6) C 4 s( 2.35%)p 5.56( 13.08%)d35.95( 84.57%) 0.0000 0.0076 0.1434 -0.0505 -0.0187 0.0040 0.0894 0.0059 -0.0613 -0.0038 -0.1295 -0.1448 0.2851 0.0000 0.0000 0.0000 0.0000 -0.1525 -0.5580 0.0000 0.0000 0.0000 0.0000 0.1837 0.6879 0.0229 -0.0600 109. (0.00048) RY*( 7) C 4 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0429 -0.0203 -0.0074 0.0000 0.0000 0.3894 -0.0575 0.8939 -0.2088 0.0000 0.0000 0.0000 0.0000 110. (0.00041) RY*( 8) C 4 s( 0.00%)p 1.00( 34.08%)d 1.93( 65.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.5720 -0.1034 0.0547 0.0000 0.0000 0.6458 0.3310 -0.3269 -0.1604 0.0000 0.0000 0.0000 0.0000 111. (0.00018) RY*( 9) C 4 s( 12.31%)p 1.22( 14.99%)d 5.90( 72.70%) 0.0000 -0.0185 0.2577 -0.2024 -0.1241 0.0143 -0.0247 -0.0696 0.0034 -0.0076 0.0435 -0.1827 -0.3300 -0.0000 -0.0000 -0.0000 -0.0000 0.3441 -0.1094 -0.0000 -0.0000 -0.0000 -0.0000 0.0895 -0.0381 -0.4355 -0.6304 112. (0.00012) RY*(10) C 4 s( 20.45%)p 0.67( 13.60%)d 3.23( 65.95%) -0.0000 -0.0076 0.4504 -0.0396 -0.0046 -0.0106 -0.0943 0.2789 0.2071 0.0020 0.0286 0.0722 0.0186 -0.0000 -0.0000 -0.0000 -0.0000 -0.7431 0.0987 -0.0000 -0.0000 -0.0000 -0.0000 -0.1608 -0.1080 -0.1609 -0.1848 113. (0.00008) RY*(11) C 4 s( 2.49%)p10.95( 27.30%)d28.16( 70.21%) 114. (0.00006) RY*(12) C 4 s( 8.05%)p 7.38( 59.42%)d 4.04( 32.53%) 115. (0.00005) RY*(13) C 4 s( 63.61%)p 0.34( 21.79%)d 0.23( 14.61%) 116. (0.00006) RY*(14) C 4 s( 0.00%)p 1.00( 54.90%)d 0.82( 45.10%) 117. (0.00003) RY*(15) C 4 s( 17.64%)p 3.31( 58.38%)d 1.36( 23.99%) 118. (0.00002) RY*(16) C 4 s( 5.00%)p17.55( 87.68%)d 1.47( 7.32%) 119. (0.00002) RY*(17) C 4 s( 1.14%)p69.96( 79.91%)d16.59( 18.95%) 120. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 121. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 122. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 10.73%)d 8.32( 89.27%) 123. (0.00000) RY*(21) C 4 s( 12.06%)p 0.16( 1.95%)d 7.13( 85.99%) 124. (0.00001) RY*(22) C 4 s( 84.62%)p 0.11( 9.03%)d 0.07( 6.35%) 125. (0.00569) RY*( 1) C 5 s( 0.04%)p99.99( 90.21%)d99.99( 9.75%) -0.0000 0.0173 -0.0056 -0.0025 -0.0076 -0.0212 0.9138 -0.0422 0.0032 -0.0135 0.2310 -0.0866 0.0617 0.0000 0.0000 0.0000 0.0000 -0.0862 0.1928 0.0000 0.0000 0.0000 0.0000 -0.0755 0.2120 -0.0457 0.0126 126. (0.00218) RY*( 2) C 5 s( 0.35%)p99.99( 97.59%)d 5.87( 2.06%) -0.0000 -0.0130 0.0504 0.0195 0.0201 0.0089 0.2705 -0.0904 -0.0883 -0.0350 -0.9150 0.1947 0.1024 -0.0000 -0.0000 -0.0000 -0.0000 0.0277 0.0221 -0.0000 -0.0000 -0.0000 -0.0000 0.0471 -0.1107 0.0624 -0.0309 127. (0.00097) RY*( 3) C 5 s( 0.00%)p 1.00( 79.57%)d 0.26( 20.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 0.8607 0.2208 0.0773 0.0000 0.0000 0.3963 -0.1421 0.1626 -0.0248 0.0000 0.0000 0.0000 0.0000 128. (0.00096) RY*( 4) C 5 s( 51.01%)p 0.14( 6.96%)d 0.82( 42.03%) 0.0000 0.0045 0.7126 0.0187 0.0437 -0.0171 -0.1466 -0.1364 0.1350 0.0061 -0.0264 0.0874 -0.0511 0.0000 0.0000 0.0000 0.0000 -0.4377 0.2918 0.0000 0.0000 0.0000 0.0000 -0.3387 0.1514 0.0506 -0.0587 129. (0.00044) RY*( 5) C 5 s( 0.00%)p 1.00( 8.62%)d10.59( 91.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.0880 0.2420 -0.1410 0.0000 0.0000 -0.2925 -0.2792 0.7405 0.4493 0.0000 0.0000 0.0000 0.0000 130. (0.00041) RY*( 6) C 5 s( 8.49%)p 5.57( 47.28%)d 5.21( 44.23%) 0.0000 -0.0038 0.1574 0.2448 -0.0130 -0.0117 0.1471 -0.1851 0.1339 0.0100 0.1867 0.4545 -0.3967 -0.0000 -0.0000 -0.0000 -0.0000 0.0503 0.0825 -0.0000 -0.0000 -0.0000 -0.0000 0.2886 -0.5617 -0.1736 0.0637 131. (0.00019) RY*( 7) C 5 s( 32.00%)p 0.42( 13.33%)d 1.71( 54.67%) 0.0000 0.0058 0.5359 0.1742 -0.0489 -0.0202 0.0820 0.1405 0.0911 0.0061 0.0833 0.0248 0.3009 0.0000 0.0000 0.0000 0.0000 0.6819 -0.2724 0.0000 0.0000 0.0000 0.0000 -0.0595 0.0328 0.0497 -0.0198 132. (0.00012) RY*( 8) C 5 s( 25.32%)p 1.11( 28.22%)d 1.84( 46.46%) 0.0000 -0.0162 -0.3039 0.3852 -0.1105 0.0107 -0.0750 -0.1097 -0.0018 0.0233 0.0393 0.3455 0.3781 0.0000 0.0000 0.0000 0.0000 -0.0274 0.0232 0.0000 0.0000 0.0000 0.0000 -0.5580 -0.0318 -0.3793 0.0841 133. (0.00010) RY*( 9) C 5 s( 0.00%)p 1.00( 25.55%)d 2.91( 74.45%) 134. (0.00008) RY*(10) C 5 s( 1.67%)p27.86( 46.66%)d30.85( 51.67%) 135. (0.00006) RY*(11) C 5 s( 21.05%)p 3.13( 65.83%)d 0.62( 13.13%) 136. (0.00004) RY*(12) C 5 s( 29.58%)p 0.79( 23.44%)d 1.59( 46.99%) 137. (0.00002) RY*(13) C 5 s( 1.65%)p17.64( 29.04%)d42.11( 69.32%) 138. (0.00001) RY*(14) C 5 s( 14.38%)p 1.95( 28.08%)d 4.00( 57.54%) 139. (0.00001) RY*(15) C 5 s( 24.45%)p 2.75( 67.14%)d 0.34( 8.41%) 140. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 13.84%)d 6.23( 86.16%) 141. (0.00000) RY*(17) C 5 s( 88.14%)p 0.12( 10.72%)d 0.01( 1.14%) 142. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 14.50%)d 5.89( 85.50%) 143. (0.00001) RY*(19) C 5 s( 0.00%)p 1.00( 70.86%)d 0.41( 29.14%) 144. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 87.07%)d 0.15( 12.93%) 145. (0.00001) RY*(21) C 5 s( 1.77%)p25.55( 45.24%)d29.93( 52.99%) 146. (0.00000) RY*(22) C 5 s( 0.26%)p 1.52( 0.40%)d99.99( 99.33%) 147. (0.00646) RY*( 1) C 6 s( 0.24%)p99.99( 89.96%)d40.38( 9.79%) -0.0000 0.0214 -0.0260 0.0358 -0.0031 0.0007 0.1699 0.0334 -0.0221 -0.0336 0.9276 -0.0761 0.0420 0.0000 0.0000 0.0000 0.0000 -0.0399 0.0786 0.0000 0.0000 0.0000 0.0000 0.0872 -0.2844 -0.0388 0.0133 148. (0.00224) RY*( 2) C 6 s( 0.37%)p99.99( 99.35%)d 0.77( 0.28%) -0.0000 -0.0011 0.0522 -0.0270 -0.0147 0.0472 0.9504 -0.1368 -0.2038 -0.0071 -0.1617 0.0210 0.0340 0.0000 0.0000 0.0000 0.0000 -0.0334 0.0090 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0313 0.0171 -0.0031 149. (0.00085) RY*( 3) C 6 s( 0.00%)p 1.00( 74.17%)d 0.35( 25.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0125 0.8213 0.2421 0.0915 0.0000 0.0000 0.0042 -0.0513 0.4668 -0.1942 0.0000 0.0000 0.0000 0.0000 150. (0.00065) RY*( 4) C 6 s( 50.86%)p 0.16( 8.37%)d 0.80( 40.77%) -0.0000 0.0079 0.7110 -0.0530 0.0157 -0.0059 -0.0491 -0.1851 0.1096 -0.0119 -0.1037 0.0275 0.1526 -0.0000 -0.0000 -0.0000 -0.0000 -0.0492 -0.1011 -0.0000 -0.0000 -0.0000 -0.0000 0.5086 -0.3376 0.1145 -0.0965 151. (0.00052) RY*( 5) C 6 s( 3.67%)p10.34( 37.96%)d15.90( 58.37%) 0.0000 -0.0016 -0.0986 0.1603 0.0360 -0.0045 0.0304 -0.5337 0.2798 -0.0008 0.1063 0.0140 -0.0635 -0.0000 -0.0000 -0.0000 -0.0000 0.3548 -0.6630 -0.0000 -0.0000 -0.0000 -0.0000 -0.1111 0.0384 -0.0605 0.0294 152. (0.00046) RY*( 6) C 6 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0123 0.0851 0.0434 0.0176 0.0000 0.0000 0.7961 0.5817 -0.1318 -0.0303 0.0000 0.0000 0.0000 0.0000 153. (0.00017) RY*( 7) C 6 s( 40.04%)p 0.43( 17.19%)d 1.07( 42.77%) -0.0000 -0.0004 0.5460 0.3001 -0.1106 -0.0045 -0.0177 0.0504 0.0291 -0.0195 0.1842 0.1893 0.3131 0.0000 0.0000 0.0000 0.0000 -0.0118 0.0615 0.0000 0.0000 0.0000 0.0000 -0.4436 0.4724 -0.0586 0.0215 154. (0.00011) RY*( 8) C 6 s( 19.71%)p 0.42( 8.34%)d 3.65( 71.94%) 0.0000 -0.0249 -0.1328 0.4217 -0.0318 0.0061 0.0475 0.0539 0.0956 0.0259 -0.0364 0.2587 -0.0135 0.0000 0.0000 0.0000 0.0000 -0.0896 0.0606 0.0000 0.0000 0.0000 0.0000 0.5149 0.1776 -0.6071 0.2062 155. (0.00007) RY*( 9) C 6 s( 0.00%)p 1.00( 25.49%)d 2.92( 74.51%) 156. (0.00006) RY*(10) C 6 s( 40.66%)p 0.56( 22.84%)d 0.90( 36.50%) 157. (0.00004) RY*(11) C 6 s( 1.62%)p59.20( 95.77%)d 1.61( 2.61%) 158. (0.00004) RY*(12) C 6 s( 2.39%)p10.25( 24.46%)d30.65( 73.15%) 159. (0.00000) RY*(13) C 6 s( 97.80%)p 0.01( 0.93%)d 0.01( 1.27%) 160. (0.00001) RY*(14) C 6 s( 21.71%)p 0.40( 8.58%)d 3.21( 69.72%) 161. (0.00001) RY*(15) C 6 s( 6.84%)p 6.91( 47.20%)d 6.72( 45.96%) 162. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 9.37%)d 9.67( 90.63%) 163. (0.00001) RY*(17) C 6 s( 11.89%)p 6.48( 77.10%)d 0.93( 11.02%) 164. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 165. (0.00001) RY*(19) C 6 s( 2.19%)p26.47( 57.95%)d18.21( 39.86%) 166. (0.00000) RY*(20) C 6 s( 0.00%)p 1.00( 90.19%)d 0.11( 9.81%) 167. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 168. (0.00000) RY*(22) C 6 s( 0.14%)p29.15( 4.15%)d99.99( 95.70%) 169. (0.00638) RY*( 1) C 7 s( 1.12%)p80.19( 89.81%)d 8.10( 9.07%) 0.0000 -0.0208 0.0963 -0.0356 0.0150 -0.0245 0.7646 -0.0807 0.0293 0.0173 -0.5492 0.0557 -0.0219 0.0000 0.0000 0.0000 0.0000 -0.0592 0.2739 0.0000 0.0000 0.0000 0.0000 0.0267 -0.0978 0.0397 -0.0180 170. (0.00221) RY*( 2) C 7 s( 0.02%)p99.99( 99.34%)d41.02( 0.64%) -0.0000 0.0005 0.0110 -0.0055 -0.0023 -0.0292 -0.5587 0.0657 0.1368 -0.0409 -0.7786 0.1023 0.1977 -0.0000 -0.0000 -0.0000 -0.0000 -0.0142 0.0132 -0.0000 -0.0000 -0.0000 -0.0000 -0.0617 0.0475 0.0013 -0.0007 171. (0.00125) RY*( 3) C 7 s( 0.00%)p 1.00( 82.43%)d 0.21( 17.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.8804 0.1896 0.1144 0.0000 0.0000 -0.3101 0.1263 0.2393 -0.0789 0.0000 0.0000 0.0000 0.0000 172. (0.00071) RY*( 4) C 7 s( 13.57%)p 2.77( 37.59%)d 3.60( 48.84%) -0.0000 0.0037 0.3633 -0.0608 0.0039 0.0079 0.0126 0.3182 -0.1980 -0.0008 -0.0444 0.4582 -0.1527 -0.0000 -0.0000 -0.0000 -0.0000 0.3660 -0.3530 -0.0000 -0.0000 -0.0000 -0.0000 0.1886 -0.4370 0.0379 -0.0428 173. (0.00066) RY*( 5) C 7 s( 34.47%)p 0.43( 14.82%)d 1.47( 50.71%) -0.0000 0.0058 0.5814 -0.0807 0.0049 0.0076 0.0793 -0.2047 0.0018 -0.0064 -0.0130 -0.2591 0.1807 -0.0000 -0.0000 -0.0000 -0.0000 0.4289 -0.1994 -0.0000 -0.0000 -0.0000 -0.0000 -0.3375 0.4007 0.0608 -0.0723 174. (0.00035) RY*( 6) C 7 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0404 -0.0114 -0.0090 0.0000 0.0000 0.3843 0.4237 0.6152 0.5408 0.0000 0.0000 0.0000 0.0000 175. (0.00018) RY*( 7) C 7 s( 55.55%)p 0.22( 12.49%)d 0.58( 31.95%) -0.0000 -0.0033 0.5452 0.5079 -0.0151 0.0116 -0.1712 -0.1748 -0.1668 -0.0090 0.1195 0.1084 0.1049 0.0000 0.0000 0.0000 0.0000 -0.2182 0.4644 0.0000 0.0000 0.0000 0.0000 0.0869 -0.1475 -0.1585 0.0430 176. (0.00011) RY*( 8) C 7 s( 30.07%)p 0.11( 3.37%)d 2.21( 66.56%) 0.0000 -0.0229 -0.3283 0.4336 0.0662 -0.0261 0.0620 -0.0960 0.0733 0.0166 -0.0613 0.0577 -0.0852 0.0000 0.0000 0.0000 0.0000 0.5566 0.0288 0.0000 0.0000 0.0000 0.0000 -0.1606 -0.0280 -0.5494 0.1626 177. (0.00005) RY*( 9) C 7 s( 1.88%)p41.93( 78.78%)d10.29( 19.34%) 178. (0.00004) RY*(10) C 7 s( 12.15%)p 6.46( 78.49%)d 0.77( 9.35%) 179. (0.00002) RY*(11) C 7 s( 1.52%)p10.08( 15.31%)d54.75( 83.17%) 180. (0.00003) RY*(12) C 7 s( 22.35%)p 0.99( 22.13%)d 2.48( 55.51%) 181. (0.00000) RY*(13) C 7 s( 8.64%)p 6.97( 60.23%)d 3.60( 31.13%) 182. (0.00000) RY*(14) C 7 s( 81.82%)p 0.20( 16.12%)d 0.03( 2.06%) 183. (0.00000) RY*(15) C 7 s( 0.00%)p 1.00( 13.12%)d 6.62( 86.88%) 184. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 185. (0.00000) RY*(17) C 7 s( 35.75%)p 0.30( 10.89%)d 1.49( 53.36%) 186. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 4.19%)d22.87( 95.81%) 187. (0.00000) RY*(19) C 7 s( 0.02%)p99.99( 59.07%)d99.99( 40.91%) 188. (0.00000) RY*(20) C 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 189. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 190. (0.00000) RY*(22) C 7 s( 1.20%)p 1.41( 1.69%)d80.64( 97.10%) 191. (0.00634) RY*( 1) C 8 s( 0.25%)p99.99( 89.59%)d41.42( 10.16%) 0.0000 -0.0209 0.0351 -0.0280 -0.0004 -0.0303 0.8402 0.0854 0.0455 -0.0101 0.4238 -0.0073 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0854 -0.2372 0.0000 0.0000 0.0000 0.0000 0.0432 -0.1799 0.0563 -0.0252 192. (0.00217) RY*( 2) C 8 s( 0.10%)p99.99( 99.44%)d 4.87( 0.47%) 0.0000 0.0010 0.0219 -0.0096 0.0196 -0.0185 -0.4233 -0.0450 0.0963 0.0432 0.8665 0.0966 -0.2040 0.0000 0.0000 0.0000 0.0000 0.0056 0.0083 0.0000 0.0000 0.0000 0.0000 -0.0410 0.0475 -0.0223 0.0111 193. (0.00079) RY*( 3) C 8 s( 0.00%)p 1.00( 74.68%)d 0.34( 25.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 0.8224 -0.2408 0.1112 0.0000 0.0000 -0.3167 0.2166 -0.3206 -0.0564 0.0000 0.0000 0.0000 0.0000 194. (0.00070) RY*( 4) C 8 s( 39.34%)p 0.52( 20.26%)d 1.03( 40.40%) -0.0000 0.0050 0.6205 -0.0872 0.0276 0.0082 0.0812 0.1704 -0.0528 0.0092 -0.0111 -0.3510 -0.2018 0.0000 0.0000 0.0000 0.0000 -0.1933 -0.0407 0.0000 0.0000 0.0000 0.0000 -0.3738 0.4682 0.0573 -0.0519 195. (0.00055) RY*( 5) C 8 s( 10.30%)p 2.81( 28.99%)d 5.90( 60.71%) 0.0000 0.0054 0.2918 -0.1250 -0.0467 0.0025 0.1258 -0.1551 -0.1706 -0.0021 0.0703 0.4287 0.1793 0.0000 0.0000 0.0000 0.0000 -0.4750 0.5493 0.0000 0.0000 0.0000 0.0000 -0.0723 -0.2234 0.1269 -0.0924 196. (0.00043) RY*( 6) C 8 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0063 0.0833 -0.0220 0.0020 0.0000 0.0000 -0.5431 -0.1215 0.5822 0.5864 0.0000 0.0000 0.0000 0.0000 197. (0.00017) RY*( 7) C 8 s( 57.03%)p 0.27( 15.16%)d 0.49( 27.81%) -0.0000 -0.0008 0.5059 0.5564 -0.0692 0.0112 -0.1532 0.1414 -0.2954 0.0085 -0.0407 0.1125 -0.0797 0.0000 0.0000 0.0000 0.0000 0.1013 -0.2586 0.0000 0.0000 0.0000 0.0000 0.1794 -0.4022 -0.0814 -0.0218 198. (0.00013) RY*( 8) C 8 s( 30.85%)p 0.11( 3.32%)d 2.13( 65.83%) 0.0000 -0.0176 -0.3150 0.4555 0.0380 -0.0251 0.0911 0.0800 0.1095 -0.0157 0.0040 -0.0058 -0.0749 -0.0000 -0.0000 -0.0000 -0.0000 -0.4700 -0.0341 -0.0000 -0.0000 -0.0000 -0.0000 -0.4679 -0.0703 -0.4429 0.1275 199. (0.00004) RY*( 9) C 8 s( 1.93%)p31.43( 60.63%)d19.41( 37.44%) 200. (0.00005) RY*(10) C 8 s( 11.66%)p 3.88( 45.22%)d 3.70( 43.12%) 201. (0.00003) RY*(11) C 8 s( 9.15%)p 5.79( 52.94%)d 4.15( 37.91%) 202. (0.00000) RY*(12) C 8 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 203. (0.00000) RY*(13) C 8 s( 88.85%)p 0.08( 6.73%)d 0.05( 4.42%) 204. (0.00001) RY*(14) C 8 s( 16.62%)p 1.21( 20.11%)d 3.81( 63.27%) 205. (0.00000) RY*(15) C 8 s( 0.00%)p 1.00( 21.04%)d 3.75( 78.96%) 206. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 3.83%)d25.12( 96.17%) 207. (0.00001) RY*(17) C 8 s( 5.61%)p 9.93( 55.70%)d 6.90( 38.69%) 208. (0.00001) RY*(18) C 8 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 209. (0.00000) RY*(19) C 8 s( 2.72%)p22.72( 61.82%)d13.03( 35.46%) 210. (0.00001) RY*(20) C 8 s( 25.30%)p 0.86( 21.83%)d 2.09( 52.88%) 211. (0.00000) RY*(21) C 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 212. (0.00000) RY*(22) C 8 s( 0.43%)p42.95( 18.40%)d99.99( 81.17%) 213. (0.00539) RY*( 1) C 9 s( 0.08%)p99.99( 89.88%)d99.99( 10.05%) -0.0000 0.0190 -0.0046 -0.0151 -0.0125 0.0016 -0.0595 0.0979 -0.0495 0.0234 -0.9344 0.0932 -0.0287 -0.0000 -0.0000 -0.0000 -0.0000 -0.0247 0.0148 -0.0000 -0.0000 -0.0000 -0.0000 0.0994 -0.2933 -0.0564 0.0232 214. (0.00258) RY*( 2) C 9 s( 0.07%)p99.99( 97.97%)d27.65( 1.96%) 0.0000 0.0071 0.0238 -0.0022 0.0093 -0.0395 -0.9530 0.1804 0.1306 0.0082 0.1119 0.0611 -0.0641 -0.0000 -0.0000 -0.0000 -0.0000 0.0492 -0.0426 -0.0000 -0.0000 -0.0000 -0.0000 0.0489 -0.0706 -0.0740 0.0498 215. (0.00136) RY*( 3) C 9 s( 0.00%)p 1.00( 90.04%)d 0.11( 9.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0121 0.8620 0.3930 0.0525 0.0000 0.0000 -0.1047 -0.0377 -0.2767 0.1030 0.0000 0.0000 0.0000 0.0000 216. (0.00086) RY*( 4) C 9 s( 49.55%)p 0.09( 4.48%)d 0.93( 45.97%) -0.0000 0.0062 0.7028 -0.0009 0.0396 -0.0044 0.0639 -0.0714 0.0359 0.0125 0.1524 0.0444 -0.0948 0.0000 0.0000 0.0000 0.0000 -0.1526 0.1190 0.0000 0.0000 0.0000 0.0000 0.5355 -0.3424 0.1014 -0.0896 217. (0.00039) RY*( 5) C 9 s( 6.87%)p 6.99( 48.05%)d 6.56( 45.07%) -0.0000 -0.0035 0.1470 0.2168 -0.0090 -0.0065 -0.1018 -0.4554 0.4763 0.0074 -0.1789 -0.0529 0.0333 0.0000 0.0000 0.0000 0.0000 -0.3056 0.4424 0.0000 0.0000 0.0000 0.0000 -0.1436 0.3515 -0.1298 0.0233 218. (0.00036) RY*( 6) C 9 s( 0.00%)p 1.00( 10.19%)d 8.81( 89.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1893 -0.2164 0.1385 0.0000 0.0000 0.7620 0.5452 -0.0936 -0.1073 0.0000 0.0000 0.0000 0.0000 219. (0.00020) RY*( 7) C 9 s( 8.53%)p 5.18( 44.12%)d 5.55( 47.35%) -0.0000 0.0019 0.2258 0.1849 -0.0068 -0.0221 -0.0113 -0.3193 -0.1979 0.0155 -0.0260 0.4630 -0.2901 0.0000 0.0000 0.0000 0.0000 0.6512 0.0846 0.0000 0.0000 0.0000 0.0000 -0.1574 0.0908 -0.0709 0.0649 220. (0.00015) RY*( 8) C 9 s( 33.39%)p 0.22( 7.51%)d 1.77( 59.09%) -0.0000 0.0183 0.5429 -0.1931 -0.0402 0.0094 -0.0349 0.2295 0.0125 0.0282 -0.1205 -0.0752 0.0022 -0.0000 -0.0000 -0.0000 -0.0000 -0.0606 -0.1740 -0.0000 -0.0000 -0.0000 -0.0000 -0.6097 0.1543 0.3792 -0.1330 221. (0.00012) RY*( 9) C 9 s( 0.00%)p 1.00( 37.76%)d 1.65( 62.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.0194 0.6136 0.0147 0.0000 0.0000 0.0006 0.2851 0.6425 -0.3582 0.0000 0.0000 0.0000 0.0000 222. (0.00007) RY*(10) C 9 s( 12.66%)p 5.65( 71.60%)d 1.24( 15.73%) 223. (0.00006) RY*(11) C 9 s( 7.80%)p 3.17( 24.71%)d 8.66( 67.50%) 224. (0.00004) RY*(12) C 9 s( 8.53%)p 2.87( 24.48%)d 7.85( 66.99%) 225. (0.00001) RY*(13) C 9 s( 52.47%)p 0.71( 37.51%)d 0.19( 10.02%) 226. (0.00002) RY*(14) C 9 s( 7.06%)p 7.34( 51.85%)d 5.82( 41.09%) 227. (0.00001) RY*(15) C 9 s( 20.53%)p 1.08( 22.26%)d 2.79( 57.21%) 228. (0.00001) RY*(16) C 9 s( 0.00%)p 1.00( 2.47%)d39.52( 97.53%) 229. (0.00001) RY*(17) C 9 s( 0.00%)p 1.00( 57.30%)d 0.75( 42.70%) 230. (0.00001) RY*(18) C 9 s( 16.26%)p 3.80( 61.86%)d 1.35( 21.88%) 231. (0.00000) RY*(19) C 9 s( 0.00%)p 1.00( 98.29%)d 0.02( 1.71%) 232. (0.00000) RY*(20) C 9 s( 73.37%)p 0.18( 13.30%)d 0.18( 13.33%) 233. (0.00000) RY*(21) C 9 s( 0.00%)p 1.00( 4.00%)d24.02( 96.00%) 234. (0.00000) RY*(22) C 9 s( 2.95%)p 0.19( 0.57%)d32.67( 96.47%) 235. (0.00089) RY*( 1) H 10 s( 99.63%)p 0.00( 0.37%) -0.0030 0.9981 -0.0006 -0.0392 0.0470 0.0000 236. (0.00018) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 237. (0.00016) RY*( 3) H 10 s( 81.22%)p 0.23( 18.78%) 0.0078 0.0150 0.9010 -0.1281 -0.4140 0.0000 238. (0.00006) RY*( 4) H 10 s( 12.36%)p 7.09( 87.64%) 239. (0.00004) RY*( 5) H 10 s( 6.84%)p13.62( 93.16%) 240. (0.00052) RY*( 1) H 11 s( 98.53%)p 0.01( 1.47%) 0.0030 0.9926 0.0078 -0.1180 -0.0272 0.0000 241. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 242. (0.00016) RY*( 3) H 11 s( 94.77%)p 0.06( 5.23%) 0.0038 -0.0351 0.9728 -0.2089 -0.0932 0.0000 243. (0.00005) RY*( 4) H 11 s( 0.90%)p99.99( 99.10%) 244. (0.00004) RY*( 5) H 11 s( 5.84%)p16.12( 94.16%) 245. (0.00050) RY*( 1) H 12 s( 97.64%)p 0.02( 2.36%) 0.0035 0.9881 0.0105 -0.1242 0.0903 0.0000 246. (0.00021) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 247. (0.00016) RY*( 3) H 12 s( 95.86%)p 0.04( 4.14%) 0.0032 -0.0421 0.9782 -0.1661 0.1176 0.0000 248. (0.00004) RY*( 4) H 12 s( 2.11%)p46.39( 97.89%) 249. (0.00004) RY*( 5) H 12 s( 4.43%)p21.56( 95.57%) 250. (0.00053) RY*( 1) H 13 s( 98.53%)p 0.01( 1.47%) 0.0029 0.9926 0.0077 -0.0050 0.1210 0.0000 251. (0.00020) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 252. (0.00016) RY*( 3) H 13 s( 94.39%)p 0.06( 5.61%) 0.0039 -0.0356 0.9709 0.0474 0.2321 0.0000 253. (0.00005) RY*( 4) H 13 s( 0.18%)p99.99( 99.82%) 254. (0.00004) RY*( 5) H 13 s( 6.94%)p13.41( 93.06%) 255. (0.00068) RY*( 1) H 14 s( 99.91%)p 0.00( 0.09%) -0.0019 0.9995 -0.0004 -0.0287 -0.0091 0.0000 256. (0.00022) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 257. (0.00014) RY*( 3) H 14 s( 87.72%)p 0.14( 12.28%) 0.0066 0.0104 0.9365 0.2827 0.2072 0.0000 258. (0.00004) RY*( 4) H 14 s( 3.98%)p24.11( 96.02%) 259. (0.00004) RY*( 5) H 14 s( 8.43%)p10.86( 91.57%) 260. (0.00114) RY*( 1) H 15 s( 98.82%)p 0.01( 1.18%) 0.0062 0.9940 -0.0018 0.0971 -0.0491 0.0000 261. (0.00066) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 262. (0.00021) RY*( 3) H 15 s( 88.08%)p 0.14( 11.92%) 0.0043 0.0117 0.9384 0.0682 0.3384 0.0000 263. (0.00013) RY*( 4) H 15 s( 8.76%)p10.42( 91.24%) -0.0025 -0.0815 0.2845 0.4013 -0.8668 -0.0000 264. (0.00003) RY*( 5) H 15 s( 4.39%)p21.77( 95.61%) 265. (0.00268) RY*( 1) O 16 s( 1.42%)p67.67( 95.89%)d 1.90( 2.70%) 0.0000 0.0008 0.0852 -0.0831 0.0025 -0.0057 0.7257 -0.0312 0.0125 0.0193 -0.6539 0.0489 0.0256 0.0000 0.0000 0.0000 0.0000 -0.0401 0.0263 0.0000 0.0000 0.0000 0.0000 0.0661 -0.1425 0.0006 -0.0015 266. (0.00198) RY*( 2) O 16 s( 0.00%)p 1.00( 95.94%)d 0.04( 4.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.9640 0.1732 0.0084 0.0000 0.0000 0.1312 -0.1277 -0.0505 -0.0673 0.0000 0.0000 0.0000 0.0000 267. (0.00031) RY*( 3) O 16 s( 50.28%)p 0.96( 48.34%)d 0.03( 1.38%) 0.0000 -0.0029 0.6401 -0.3049 -0.0112 -0.0037 -0.4478 -0.2977 -0.0439 0.0052 -0.3754 -0.2180 -0.0622 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0698 0.0000 0.0000 0.0000 0.0000 0.0636 -0.0043 0.0694 0.0037 268. (0.00025) RY*( 4) O 16 s( 15.87%)p 2.25( 35.65%)d 3.06( 48.49%) 0.0000 0.0080 0.3738 -0.1370 -0.0106 -0.0077 0.2977 -0.0088 -0.0456 0.0421 0.5134 0.0142 -0.0104 0.0000 0.0000 0.0000 0.0000 -0.2071 -0.0218 0.0000 0.0000 0.0000 0.0000 0.6391 -0.1794 -0.0124 0.0275 269. (0.00010) RY*( 5) O 16 s( 1.73%)p31.28( 54.19%)d25.44( 44.07%) 0.0000 0.0156 0.0486 0.1205 -0.0138 0.0442 0.2820 -0.5734 0.0235 0.0171 0.2493 -0.2375 -0.1111 -0.0000 -0.0000 -0.0000 -0.0000 -0.3921 -0.0491 -0.0000 -0.0000 -0.0000 -0.0000 -0.4065 0.1913 0.2868 -0.0208 270. (0.00011) RY*( 6) O 16 s( 0.00%)p 1.00( 5.40%)d17.51( 94.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0121 -0.1724 0.1519 -0.0332 0.0000 0.0000 0.7448 -0.1715 -0.5863 0.1341 0.0000 0.0000 0.0000 0.0000 271. (0.00008) RY*( 7) O 16 s( 20.82%)p 2.27( 47.17%)d 1.54( 32.01%) 272. (0.00005) RY*( 8) O 16 s( 19.45%)p 1.60( 31.11%)d 2.54( 49.43%) 273. (0.00002) RY*( 9) O 16 s( 0.00%)p 1.00( 93.31%)d 0.07( 6.69%) 274. (0.00001) RY*(10) O 16 s( 5.03%)p16.99( 85.41%)d 1.90( 9.57%) 275. (0.00001) RY*(11) O 16 s( 0.99%)p93.93( 93.24%)d 5.81( 5.77%) 276. (0.00002) RY*(12) O 16 s( 77.57%)p 0.14( 10.67%)d 0.15( 11.76%) 277. (0.00000) RY*(13) O 16 s( 99.82%)p 0.00( 0.12%)d 0.00( 0.05%) 278. (0.00000) RY*(14) O 16 s( 3.73%)p 0.09( 0.34%)d25.71( 95.93%) 279. (0.00000) RY*(15) O 16 s( 0.54%)p99.99( 90.51%)d16.70( 8.95%) 280. (0.00000) RY*(16) O 16 s( 0.00%)p 1.00( 2.01%)d48.75( 97.99%) 281. (0.00000) RY*(17) O 16 s( 0.00%)p 1.00( 1.85%)d52.97( 98.15%) 282. (0.00000) RY*(18) O 16 s( 0.00%)p 1.00( 1.85%)d52.92( 98.15%) 283. (0.00000) RY*(19) O 16 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 284. (0.00000) RY*(20) O 16 s( 1.11%)p 6.13( 6.80%)d83.01( 92.09%) 285. (0.00001) RY*(21) O 16 s( 1.49%)p 0.33( 0.50%)d65.79( 98.01%) 286. (0.00000) RY*(22) O 16 s( 0.18%)p 5.13( 0.94%)d99.99( 98.88%) 287. (0.00078) RY*( 1) H 17 s( 93.83%)p 0.07( 6.17%) -0.0030 0.9686 0.0002 -0.1810 0.1303 -0.1096 288. (0.00014) RY*( 2) H 17 s( 44.64%)p 1.24( 55.36%) 0.0023 -0.0975 0.6610 -0.6363 0.1415 0.3587 289. (0.00011) RY*( 3) H 17 s( 0.20%)p99.99( 99.80%) 0.0002 0.0390 -0.0213 0.4281 0.7398 0.5173 290. (0.00010) RY*( 4) H 17 s( 54.32%)p 0.84( 45.68%) 291. (0.00003) RY*( 5) H 17 s( 7.04%)p13.21( 92.96%) 292. (0.00078) RY*( 1) H 18 s( 93.83%)p 0.07( 6.17%) -0.0030 0.9686 0.0002 -0.1810 0.1303 0.1096 293. (0.00014) RY*( 2) H 18 s( 44.64%)p 1.24( 55.36%) 0.0023 -0.0975 0.6610 -0.6363 0.1415 -0.3587 294. (0.00011) RY*( 3) H 18 s( 0.20%)p99.99( 99.80%) 0.0002 0.0390 -0.0213 0.4281 0.7398 -0.5173 295. (0.00010) RY*( 4) H 18 s( 54.32%)p 0.84( 45.68%) 296. (0.00003) RY*( 5) H 18 s( 7.04%)p13.21( 92.96%) 297. (0.00084) RY*( 1) H 19 s( 97.64%)p 0.02( 2.36%) -0.0036 0.9881 0.0015 -0.1257 -0.0886 0.0000 298. (0.00011) RY*( 2) H 19 s( 96.46%)p 0.04( 3.54%) -0.0018 -0.0195 0.9819 -0.1801 0.0545 0.0000 299. (0.00011) RY*( 3) H 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 300. (0.00009) RY*( 4) H 19 s( 3.12%)p31.05( 96.88%) 301. (0.00004) RY*( 5) H 19 s( 2.81%)p34.59( 97.19%) 302. (0.05486) BD*( 1) C 1 - C 2 ( 49.30%) 0.7022* C 1 s( 27.59%)p 2.62( 72.25%)d 0.01( 0.15%) 0.0003 0.5252 -0.0093 -0.0048 0.0007 -0.7984 0.0112 0.0097 -0.0001 0.2913 0.0027 -0.0033 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0027 0.0000 0.0000 -0.0000 -0.0000 0.0259 -0.0014 -0.0179 0.0005 ( 50.70%) -0.7120* C 2 s( 35.73%)p 1.80( 64.23%)d 0.00( 0.04%) -0.0001 0.5972 0.0255 0.0004 0.0015 0.7599 0.0220 -0.0103 -0.0022 -0.2536 0.0063 0.0000 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0068 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0169 -0.0023 -0.0034 0.0025 303. (0.00583) BD*( 1) C 1 - H 17 ( 38.69%) 0.6220* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0001 -0.4884 -0.0030 -0.0037 0.0000 -0.1416 0.0106 -0.0037 0.0008 0.4909 -0.0004 0.0011 -0.0004 -0.7066 -0.0068 -0.0043 -0.0007 0.0026 0.0004 -0.0010 -0.0032 0.0240 0.0031 0.0041 0.0039 -0.0161 -0.0019 ( 61.31%) -0.7830* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0003 0.0011 -0.0088 0.0122 304. (0.00583) BD*( 1) C 1 - H 18 ( 38.69%) 0.6220* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0001 -0.4884 -0.0030 -0.0037 0.0000 -0.1416 0.0106 -0.0037 0.0008 0.4909 -0.0004 0.0011 -0.0004 0.7066 0.0068 0.0043 0.0007 0.0026 0.0004 0.0010 0.0032 -0.0240 -0.0031 0.0041 0.0039 -0.0161 -0.0019 ( 61.31%) -0.7830* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0003 0.0011 -0.0088 -0.0122 305. (0.00607) BD*( 1) C 1 - H 19 ( 40.36%) 0.6353* C 1 s( 24.68%)p 3.05( 75.23%)d 0.00( 0.10%) 0.0001 -0.4967 -0.0009 0.0017 0.0005 -0.5658 0.0121 -0.0045 0.0011 -0.6572 -0.0083 0.0053 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0223 -0.0054 -0.0000 -0.0000 0.0000 0.0000 0.0114 -0.0025 0.0171 0.0010 ( 59.64%) -0.7723* H 19 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0012 -0.0001 0.0127 0.0098 -0.0000 306. (0.07918) BD*( 1) C 2 - N 3 ( 63.39%) 0.7962* C 2 s( 31.13%)p 2.21( 68.76%)d 0.00( 0.10%) 0.0001 0.5579 -0.0051 0.0028 -0.0011 -0.1665 -0.0051 0.0026 0.0022 0.8119 -0.0254 -0.0017 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0091 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0270 0.0058 -0.0110 0.0066 ( 36.61%) -0.6050* N 3 s( 36.86%)p 1.71( 63.01%)d 0.00( 0.13%) -0.0001 0.6071 0.0032 0.0005 0.0001 0.0797 -0.0111 -0.0026 -0.0017 -0.7897 0.0028 0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0283 -0.0028 -0.0223 0.0010 307. (0.01401) BD*( 1) C 2 - O 16 ( 64.68%) 0.8043* C 2 s( 33.14%)p 2.01( 66.76%)d 0.00( 0.10%) 0.0000 0.5748 -0.0322 -0.0034 -0.0019 -0.6262 0.0400 0.0047 0.0013 -0.5218 0.0403 0.0055 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0262 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0063 -0.0017 -0.0142 0.0034 ( 35.32%) -0.5943* O 16 s( 41.13%)p 1.42( 58.36%)d 0.01( 0.51%) 0.0000 0.6412 -0.0112 -0.0029 -0.0001 0.5684 -0.0146 -0.0003 -0.0012 0.5101 -0.0096 0.0015 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0615 0.0040 0.0000 0.0000 0.0000 0.0000 0.0052 0.0007 -0.0353 -0.0020 308. (0.28034) BD*( 2) C 2 - O 16 ( 70.46%) 0.8394* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0383 0.0221 0.0178 0.0000 0.0000 -0.0311 -0.0028 -0.0238 0.0005 0.0000 0.0000 0.0000 0.0000 ( 29.54%) -0.5436* O 16 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0100 0.0082 -0.0018 0.0000 0.0000 0.0442 0.0005 0.0406 0.0005 0.0000 0.0000 0.0000 0.0000 309. (0.03205) BD*( 1) N 3 - C 4 ( 37.99%) 0.6164* N 3 s( 37.22%)p 1.68( 62.69%)d 0.00( 0.09%) 0.0001 -0.6100 -0.0054 -0.0010 -0.0002 0.6830 -0.0009 -0.0042 0.0007 -0.4003 0.0107 0.0066 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0173 0.0039 -0.0000 -0.0000 -0.0000 -0.0000 -0.0112 -0.0016 0.0217 -0.0008 ( 62.01%) -0.7875* C 4 s( 26.79%)p 2.73( 73.13%)d 0.00( 0.08%) 0.0001 -0.5173 0.0177 -0.0014 0.0005 -0.7066 0.0245 -0.0008 0.0029 0.4810 -0.0074 -0.0023 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0207 -0.0082 -0.0000 -0.0000 -0.0000 -0.0000 -0.0089 0.0044 0.0159 0.0014 310. (0.01552) BD*( 1) N 3 - H 15 ( 30.18%) 0.5494* N 3 s( 25.76%)p 2.88( 74.13%)d 0.00( 0.11%) 0.0004 -0.5075 0.0054 0.0021 0.0003 -0.7254 0.0125 -0.0001 0.0005 -0.4637 0.0030 -0.0005 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0197 -0.0066 -0.0000 -0.0000 -0.0000 -0.0000 -0.0097 -0.0026 0.0228 -0.0022 ( 69.82%) -0.8356* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0050 -0.0008 0.0186 0.0108 -0.0000 311. (0.02108) BD*( 1) C 4 - C 5 ( 48.83%) 0.6988* C 4 s( 35.73%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 -0.5978 -0.0030 0.0004 0.0002 -0.1025 0.0227 -0.0020 -0.0003 -0.7943 -0.0087 0.0071 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0080 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0155 -0.0059 0.0141 0.0099 ( 51.17%) -0.7153* C 5 s( 34.96%)p 1.86( 64.90%)d 0.00( 0.14%) -0.0001 -0.5913 0.0040 -0.0005 -0.0019 0.0441 0.0264 -0.0038 0.0027 0.8037 -0.0146 -0.0125 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0069 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0190 0.0103 0.0286 -0.0042 312. (0.02347) BD*( 1) C 4 - C 9 ( 48.37%) 0.6955* C 4 s( 37.30%)p 1.68( 62.66%)d 0.00( 0.05%) 0.0000 -0.6107 -0.0062 0.0010 -0.0005 0.6994 0.0110 -0.0058 0.0018 0.3701 -0.0146 -0.0019 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0132 0.0046 -0.0000 -0.0000 -0.0000 -0.0000 -0.0075 0.0039 0.0121 0.0077 ( 51.63%) -0.7185* C 9 s( 33.91%)p 1.94( 65.95%)d 0.00( 0.14%) -0.0001 -0.5823 0.0064 -0.0004 -0.0017 -0.7518 0.0213 0.0102 -0.0014 -0.3053 -0.0204 0.0079 -0.0034 -0.0000 -0.0000 -0.0000 -0.0000 -0.0193 -0.0058 -0.0000 -0.0000 -0.0000 -0.0000 -0.0118 -0.0072 0.0274 -0.0044 313. (0.37878) BD*( 2) C 4 - C 9 ( 50.03%) 0.7073* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0176 0.0151 0.0012 0.0000 0.0000 -0.0139 0.0012 0.0016 0.0047 0.0000 0.0000 0.0000 0.0000 ( 49.97%) -0.7069* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0142 0.0162 0.0033 0.0000 0.0000 0.0109 0.0022 0.0196 0.0005 0.0000 0.0000 0.0000 0.0000 314. (0.01425) BD*( 1) C 5 - C 6 ( 49.41%) 0.7029* C 5 s( 36.84%)p 1.71( 63.05%)d 0.00( 0.10%) 0.0000 -0.6067 0.0185 -0.0002 0.0003 0.6303 0.0080 -0.0117 0.0020 -0.4811 0.0403 0.0033 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0113 0.0114 -0.0000 -0.0000 -0.0000 -0.0000 -0.0115 -0.0018 0.0249 -0.0028 ( 50.59%) -0.7113* C 6 s( 35.57%)p 1.81( 64.31%)d 0.00( 0.12%) -0.0001 -0.5963 0.0119 -0.0003 -0.0004 -0.6637 0.0400 0.0072 -0.0001 0.4477 0.0218 -0.0108 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0183 0.0095 -0.0000 -0.0000 -0.0000 -0.0000 -0.0006 -0.0052 0.0265 -0.0048 315. (0.34209) BD*( 2) C 5 - C 6 ( 47.93%) 0.6923* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0167 -0.0201 -0.0012 -0.0000 -0.0000 0.0122 0.0076 0.0035 -0.0047 -0.0000 -0.0000 -0.0000 -0.0000 ( 52.07%) -0.7216* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0175 -0.0169 -0.0015 -0.0000 -0.0000 -0.0064 -0.0049 0.0147 0.0050 -0.0000 -0.0000 -0.0000 -0.0000 316. (0.01417) BD*( 1) C 5 - H 14 ( 40.08%) 0.6331* C 5 s( 28.04%)p 2.56( 71.92%)d 0.00( 0.05%) 0.0004 -0.5292 -0.0188 0.0010 0.0014 -0.7739 -0.0127 0.0028 0.0035 -0.3464 0.0079 -0.0037 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0069 -0.0098 -0.0000 -0.0000 -0.0000 -0.0000 -0.0107 -0.0072 0.0123 0.0015 ( 59.92%) -0.7741* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0006 0.0188 0.0089 -0.0000 317. (0.01623) BD*( 1) C 6 - C 7 ( 49.75%) 0.7053* C 6 s( 36.00%)p 1.77( 63.89%)d 0.00( 0.11%) -0.0001 -0.5999 0.0120 0.0013 0.0006 0.7401 -0.0330 -0.0090 -0.0000 0.2984 0.0290 -0.0092 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0166 -0.0060 -0.0000 -0.0000 -0.0000 -0.0000 -0.0072 -0.0081 0.0256 -0.0049 ( 50.25%) -0.7089* C 7 s( 35.43%)p 1.82( 64.45%)d 0.00( 0.12%) -0.0001 -0.5951 0.0124 0.0007 -0.0001 -0.7178 0.0025 0.0134 -0.0017 -0.3563 0.0457 0.0003 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0096 -0.0091 -0.0000 -0.0000 -0.0000 -0.0000 -0.0152 -0.0057 0.0266 -0.0052 318. (0.01360) BD*( 1) C 6 - H 13 ( 39.65%) 0.6297* C 6 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) 0.0004 -0.5316 -0.0201 -0.0008 -0.0001 -0.0909 -0.0043 0.0006 0.0002 -0.8414 -0.0164 -0.0020 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0038 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0163 0.0097 0.0070 0.0041 ( 60.35%) -0.7768* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0009 0.0024 0.0203 -0.0000 319. (0.01633) BD*( 1) C 7 - C 8 ( 50.00%) 0.7071* C 7 s( 35.70%)p 1.80( 64.18%)d 0.00( 0.12%) -0.0000 -0.5974 0.0118 0.0005 -0.0003 0.1012 -0.0427 0.0039 -0.0013 0.7933 -0.0170 -0.0126 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0018 -0.0033 -0.0000 -0.0000 -0.0000 -0.0000 0.0179 0.0100 0.0264 -0.0050 ( 50.00%) -0.7071* C 8 s( 36.04%)p 1.77( 63.85%)d 0.00( 0.11%) -0.0001 -0.6001 0.0144 0.0005 0.0008 -0.0456 -0.0373 -0.0057 -0.0018 -0.7965 0.0230 -0.0114 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0086 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0164 0.0100 0.0251 -0.0046 320. (0.33796) BD*( 2) C 7 - C 8 ( 48.66%) 0.6976* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0209 -0.0166 -0.0019 -0.0000 -0.0000 -0.0089 -0.0003 0.0127 0.0062 -0.0000 -0.0000 -0.0000 -0.0000 ( 51.34%) -0.7165* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0154 0.0159 -0.0017 -0.0000 -0.0000 -0.0107 -0.0011 -0.0117 -0.0064 -0.0000 -0.0000 -0.0000 -0.0000 321. (0.01408) BD*( 1) C 7 - H 12 ( 39.63%) 0.6295* C 7 s( 28.74%)p 2.48( 71.22%)d 0.00( 0.04%) -0.0004 0.5357 0.0201 0.0010 -0.0003 -0.6867 -0.0120 -0.0012 0.0019 0.4903 0.0091 0.0009 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0153 -0.0098 -0.0000 -0.0000 -0.0000 -0.0000 0.0051 0.0033 -0.0067 -0.0045 ( 60.37%) -0.7770* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0010 0.0169 -0.0120 -0.0000 322. (0.01539) BD*( 1) C 8 - C 9 ( 50.36%) 0.7096* C 8 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.12%) 0.0001 0.5974 -0.0086 -0.0008 0.0008 0.6350 0.0093 0.0131 0.0022 -0.4864 0.0427 -0.0035 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0105 0.0000 0.0000 0.0000 0.0000 0.0110 0.0012 -0.0260 0.0051 ( 49.64%) -0.7046* C 9 s( 36.03%)p 1.77( 63.87%)d 0.00( 0.10%) -0.0001 0.5999 -0.0196 -0.0003 -0.0006 -0.6516 0.0385 0.0043 0.0004 0.4605 0.0200 -0.0113 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0181 -0.0094 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0040 -0.0237 0.0031 323. (0.01375) BD*( 1) C 8 - H 11 ( 39.63%) 0.6296* C 8 s( 28.14%)p 2.55( 71.81%)d 0.00( 0.04%) -0.0004 0.5301 0.0194 0.0011 -0.0000 -0.7695 -0.0144 0.0025 0.0015 -0.3546 -0.0068 -0.0002 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0125 0.0079 -0.0000 -0.0000 -0.0000 -0.0000 0.0109 0.0063 -0.0074 -0.0038 ( 60.37%) -0.7770* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 0.0183 0.0090 -0.0000 324. (0.01487) BD*( 1) C 9 - H 10 ( 37.45%) 0.6120* C 9 s( 29.94%)p 2.34( 70.01%)d 0.00( 0.05%) -0.0003 0.5468 0.0205 -0.0003 -0.0008 -0.0854 -0.0005 -0.0049 -0.0015 -0.8323 -0.0084 0.0031 0.0035 -0.0000 -0.0000 -0.0000 -0.0000 0.0003 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0160 -0.0088 -0.0123 -0.0006 ( 62.55%) -0.7909* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0020 0.0005 -0.0011 0.0203 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 162.5 90.0 159.5 3.1 -- -- -- 4. BD ( 1) C 1 - H 19 90.0 48.4 90.0 49.9 1.5 -- -- -- 5. BD ( 1) C 2 - N 3 90.0 97.2 90.0 102.1 4.9 90.0 274.7 2.5 6. BD ( 1) C 2 - O 16 90.0 221.2 90.0 219.5 1.7 -- -- -- 7. BD ( 2) C 2 - O 16 90.0 221.2 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) N 3 - C 4 90.0 147.8 90.0 150.5 2.8 90.0 325.4 2.4 11. BD ( 1) C 4 - C 9 90.0 204.3 90.0 206.7 2.4 -- -- -- 12. BD ( 2) C 4 - C 9 90.0 204.3 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 144.3 -- -- -- 90.0 323.2 1.1 14. BD ( 2) C 5 - C 6 90.0 144.3 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 7 - C 8 90.0 264.9 -- -- -- 90.0 83.4 1.5 19. BD ( 2) C 7 - C 8 90.0 264.9 0.0 0.0 90.0 0.0 0.0 90.0 21. BD ( 1) C 8 - C 9 90.0 323.6 90.0 325.9 2.3 90.0 142.3 1.3 34. LP ( 1) N 3 -- -- 0.0 0.0 -- -- -- -- 35. LP ( 1) O 16 -- -- 90.0 223.4 -- -- -- -- 36. LP ( 2) O 16 -- -- 90.0 132.3 -- -- -- -- 308. BD*( 2) C 2 - O 16 90.0 221.2 0.0 0.0 90.0 0.0 0.0 90.0 313. BD*( 2) C 4 - C 9 90.0 204.3 0.0 0.0 90.0 0.0 0.0 90.0 315. BD*( 2) C 5 - C 6 90.0 144.3 0.0 0.0 90.0 0.0 0.0 90.0 320. BD*( 2) C 7 - C 8 90.0 264.9 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 81. RY*( 1) N 3 0.99 1.65 0.036 1. BD ( 1) C 1 - C 2 /265. RY*( 1) O 16 1.05 1.71 0.038 1. BD ( 1) C 1 - C 2 /307. BD*( 1) C 2 - O 16 1.01 1.26 0.032 1. BD ( 1) C 1 - C 2 /309. BD*( 1) N 3 - C 4 4.54 1.05 0.062 2. BD ( 1) C 1 - H 17 /306. BD*( 1) C 2 - N 3 1.68 0.96 0.036 2. BD ( 1) C 1 - H 17 /308. BD*( 2) C 2 - O 16 4.37 0.53 0.046 3. BD ( 1) C 1 - H 18 /306. BD*( 1) C 2 - N 3 1.68 0.96 0.036 3. BD ( 1) C 1 - H 18 /308. BD*( 2) C 2 - O 16 4.37 0.53 0.046 4. BD ( 1) C 1 - H 19 / 60. RY*( 2) C 2 0.59 2.13 0.032 4. BD ( 1) C 1 - H 19 /306. BD*( 1) C 2 - N 3 0.55 0.97 0.021 4. BD ( 1) C 1 - H 19 /307. BD*( 1) C 2 - O 16 4.39 1.14 0.063 5. BD ( 1) C 2 - N 3 / 37. RY*( 1) C 1 0.55 1.58 0.026 5. BD ( 1) C 2 - N 3 /103. RY*( 1) C 4 1.83 2.21 0.057 5. BD ( 1) C 2 - N 3 /104. RY*( 2) C 4 0.81 2.18 0.038 5. BD ( 1) C 2 - N 3 /265. RY*( 1) O 16 0.55 1.90 0.029 5. BD ( 1) C 2 - N 3 /307. BD*( 1) C 2 - O 16 0.87 1.45 0.032 5. BD ( 1) C 2 - N 3 /309. BD*( 1) N 3 - C 4 1.65 1.24 0.041 5. BD ( 1) C 2 - N 3 /311. BD*( 1) C 4 - C 5 1.47 1.39 0.040 6. BD ( 1) C 2 - O 16 / 59. RY*( 1) C 2 1.48 2.16 0.051 6. BD ( 1) C 2 - O 16 /302. BD*( 1) C 1 - C 2 1.24 1.43 0.038 6. BD ( 1) C 2 - O 16 /306. BD*( 1) C 2 - N 3 0.92 1.51 0.034 6. BD ( 1) C 2 - O 16 /310. BD*( 1) N 3 - H 15 1.24 1.45 0.038 7. BD ( 2) C 2 - O 16 / 82. RY*( 2) N 3 0.83 1.11 0.027 7. BD ( 2) C 2 - O 16 /303. BD*( 1) C 1 - H 17 0.80 0.76 0.022 7. BD ( 2) C 2 - O 16 /304. BD*( 1) C 1 - H 18 0.80 0.76 0.022 7. BD ( 2) C 2 - O 16 /308. BD*( 2) C 2 - O 16 0.89 0.38 0.018 8. BD ( 1) N 3 - C 4 / 59. RY*( 1) C 2 1.56 1.90 0.049 8. BD ( 1) N 3 - C 4 /125. RY*( 1) C 5 0.90 2.11 0.039 8. BD ( 1) N 3 - C 4 /213. RY*( 1) C 9 0.52 2.12 0.030 8. BD ( 1) N 3 - C 4 /302. BD*( 1) C 1 - C 2 1.42 1.17 0.037 8. BD ( 1) N 3 - C 4 /306. BD*( 1) C 2 - N 3 1.40 1.25 0.038 8. BD ( 1) N 3 - C 4 /311. BD*( 1) C 4 - C 5 1.06 1.36 0.034 8. BD ( 1) N 3 - C 4 /312. BD*( 1) C 4 - C 9 1.41 1.37 0.039 8. BD ( 1) N 3 - C 4 /314. BD*( 1) C 5 - C 6 1.48 1.38 0.040 8. BD ( 1) N 3 - C 4 /322. BD*( 1) C 8 - C 9 1.23 1.39 0.037 9. BD ( 1) N 3 - H 15 / 60. RY*( 2) C 2 1.18 2.27 0.046 9. BD ( 1) N 3 - H 15 / 62. RY*( 4) C 2 0.70 3.04 0.041 9. BD ( 1) N 3 - H 15 /103. RY*( 1) C 4 1.81 2.04 0.054 9. BD ( 1) N 3 - H 15 /307. BD*( 1) C 2 - O 16 4.38 1.28 0.067 9. BD ( 1) N 3 - H 15 /312. BD*( 1) C 4 - C 9 3.82 1.23 0.061 10. BD ( 1) C 4 - C 5 / 81. RY*( 1) N 3 0.90 1.71 0.035 10. BD ( 1) C 4 - C 5 /147. RY*( 1) C 6 1.62 1.95 0.050 10. BD ( 1) C 4 - C 5 /148. RY*( 2) C 6 1.38 1.99 0.047 10. BD ( 1) C 4 - C 5 /213. RY*( 1) C 9 1.05 2.02 0.041 10. BD ( 1) C 4 - C 5 /214. RY*( 2) C 9 0.74 2.01 0.035 10. BD ( 1) C 4 - C 5 /306. BD*( 1) C 2 - N 3 3.07 1.15 0.054 10. BD ( 1) C 4 - C 5 /309. BD*( 1) N 3 - C 4 1.02 1.11 0.030 10. BD ( 1) C 4 - C 5 /312. BD*( 1) C 4 - C 9 4.16 1.26 0.065 10. BD ( 1) C 4 - C 5 /314. BD*( 1) C 5 - C 6 3.03 1.28 0.056 10. BD ( 1) C 4 - C 5 /316. BD*( 1) C 5 - H 14 0.96 1.12 0.029 10. BD ( 1) C 4 - C 5 /318. BD*( 1) C 6 - H 13 2.17 1.14 0.045 10. BD ( 1) C 4 - C 5 /324. BD*( 1) C 9 - H 10 2.20 1.17 0.045 11. BD ( 1) C 4 - C 9 / 81. RY*( 1) N 3 0.78 1.70 0.033 11. BD ( 1) C 4 - C 9 / 86. RY*( 6) N 3 0.76 2.64 0.040 11. BD ( 1) C 4 - C 9 /125. RY*( 1) C 5 1.09 2.00 0.042 11. BD ( 1) C 4 - C 9 /126. RY*( 2) C 5 0.58 1.93 0.030 11. BD ( 1) C 4 - C 9 /191. RY*( 1) C 8 1.52 1.95 0.049 11. BD ( 1) C 4 - C 9 /192. RY*( 2) C 8 1.26 2.04 0.046 11. BD ( 1) C 4 - C 9 /309. BD*( 1) N 3 - C 4 1.39 1.11 0.035 11. BD ( 1) C 4 - C 9 /310. BD*( 1) N 3 - H 15 1.99 1.08 0.042 11. BD ( 1) C 4 - C 9 /311. BD*( 1) C 4 - C 5 4.32 1.25 0.066 11. BD ( 1) C 4 - C 9 /316. BD*( 1) C 5 - H 14 2.28 1.11 0.045 11. BD ( 1) C 4 - C 9 /322. BD*( 1) C 8 - C 9 2.67 1.28 0.052 11. BD ( 1) C 4 - C 9 /323. BD*( 1) C 8 - H 11 2.12 1.14 0.044 11. BD ( 1) C 4 - C 9 /324. BD*( 1) C 9 - H 10 1.17 1.17 0.033 12. BD ( 2) C 4 - C 9 / 82. RY*( 2) N 3 1.50 1.00 0.038 12. BD ( 2) C 4 - C 9 /127. RY*( 3) C 5 1.45 0.72 0.032 12. BD ( 2) C 4 - C 9 /315. BD*( 2) C 5 - C 6 18.88 0.28 0.065 12. BD ( 2) C 4 - C 9 /320. BD*( 2) C 7 - C 8 21.32 0.29 0.070 13. BD ( 1) C 5 - C 6 /104. RY*( 2) C 4 2.27 2.05 0.061 13. BD ( 1) C 5 - C 6 /169. RY*( 1) C 7 1.28 2.00 0.045 13. BD ( 1) C 5 - C 6 /170. RY*( 2) C 7 1.29 2.05 0.046 13. BD ( 1) C 5 - C 6 /309. BD*( 1) N 3 - C 4 3.89 1.11 0.059 13. BD ( 1) C 5 - C 6 /311. BD*( 1) C 4 - C 5 3.28 1.26 0.057 13. BD ( 1) C 5 - C 6 /316. BD*( 1) C 5 - H 14 1.27 1.12 0.034 13. BD ( 1) C 5 - C 6 /317. BD*( 1) C 6 - C 7 2.82 1.28 0.054 13. BD ( 1) C 5 - C 6 /318. BD*( 1) C 6 - H 13 0.93 1.14 0.029 13. BD ( 1) C 5 - C 6 /321. BD*( 1) C 7 - H 12 2.43 1.14 0.047 14. BD ( 2) C 5 - C 6 /171. RY*( 3) C 7 1.26 0.69 0.028 14. BD ( 2) C 5 - C 6 /313. BD*( 2) C 4 - C 9 20.41 0.29 0.070 14. BD ( 2) C 5 - C 6 /320. BD*( 2) C 7 - C 8 17.39 0.29 0.064 15. BD ( 1) C 5 - H 14 /103. RY*( 1) C 4 0.86 1.90 0.036 15. BD ( 1) C 5 - H 14 /104. RY*( 2) C 4 0.80 1.87 0.035 15. BD ( 1) C 5 - H 14 /107. RY*( 5) C 4 0.57 2.64 0.035 15. BD ( 1) C 5 - H 14 /147. RY*( 1) C 6 1.22 1.78 0.042 15. BD ( 1) C 5 - H 14 /309. BD*( 1) N 3 - C 4 0.88 0.93 0.026 15. BD ( 1) C 5 - H 14 /312. BD*( 1) C 4 - C 9 4.20 1.09 0.060 15. BD ( 1) C 5 - H 14 /314. BD*( 1) C 5 - C 6 0.84 1.10 0.027 15. BD ( 1) C 5 - H 14 /317. BD*( 1) C 6 - C 7 3.65 1.10 0.057 16. BD ( 1) C 6 - C 7 /125. RY*( 1) C 5 0.96 2.00 0.039 16. BD ( 1) C 6 - C 7 /126. RY*( 2) C 5 1.75 1.92 0.052 16. BD ( 1) C 6 - C 7 /191. RY*( 1) C 8 1.30 1.95 0.045 16. BD ( 1) C 6 - C 7 /192. RY*( 2) C 8 1.38 2.04 0.048 16. BD ( 1) C 6 - C 7 /314. BD*( 1) C 5 - C 6 2.88 1.27 0.054 16. BD ( 1) C 6 - C 7 /316. BD*( 1) C 5 - H 14 2.75 1.11 0.049 16. BD ( 1) C 6 - C 7 /318. BD*( 1) C 6 - H 13 1.02 1.13 0.030 16. BD ( 1) C 6 - C 7 /319. BD*( 1) C 7 - C 8 2.76 1.28 0.053 16. BD ( 1) C 6 - C 7 /321. BD*( 1) C 7 - H 12 0.99 1.13 0.030 16. BD ( 1) C 6 - C 7 /323. BD*( 1) C 8 - H 11 2.56 1.14 0.048 17. BD ( 1) C 6 - H 13 /125. RY*( 1) C 5 1.65 1.82 0.049 17. BD ( 1) C 6 - H 13 /169. RY*( 1) C 7 1.50 1.81 0.047 17. BD ( 1) C 6 - H 13 /311. BD*( 1) C 4 - C 5 3.98 1.07 0.058 17. BD ( 1) C 6 - H 13 /314. BD*( 1) C 5 - C 6 0.63 1.09 0.023 17. BD ( 1) C 6 - H 13 /316. BD*( 1) C 5 - H 14 0.50 0.93 0.019 17. BD ( 1) C 6 - H 13 /317. BD*( 1) C 6 - C 7 0.60 1.09 0.023 17. BD ( 1) C 6 - H 13 /319. BD*( 1) C 7 - C 8 3.62 1.10 0.056 18. BD ( 1) C 7 - C 8 /147. RY*( 1) C 6 1.18 1.95 0.043 18. BD ( 1) C 7 - C 8 /148. RY*( 2) C 6 1.41 1.98 0.047 18. BD ( 1) C 7 - C 8 /213. RY*( 1) C 9 1.29 2.01 0.046 18. BD ( 1) C 7 - C 8 /214. RY*( 2) C 9 1.46 2.00 0.049 18. BD ( 1) C 7 - C 8 /317. BD*( 1) C 6 - C 7 2.78 1.27 0.053 18. BD ( 1) C 7 - C 8 /318. BD*( 1) C 6 - H 13 2.65 1.13 0.049 18. BD ( 1) C 7 - C 8 /321. BD*( 1) C 7 - H 12 1.05 1.13 0.031 18. BD ( 1) C 7 - C 8 /322. BD*( 1) C 8 - C 9 2.67 1.28 0.052 18. BD ( 1) C 7 - C 8 /323. BD*( 1) C 8 - H 11 0.99 1.14 0.030 18. BD ( 1) C 7 - C 8 /324. BD*( 1) C 9 - H 10 2.34 1.16 0.047 19. BD ( 2) C 7 - C 8 /149. RY*( 3) C 6 1.08 0.71 0.027 19. BD ( 2) C 7 - C 8 /215. RY*( 3) C 9 0.86 0.64 0.023 19. BD ( 2) C 7 - C 8 /313. BD*( 2) C 4 - C 9 19.14 0.28 0.066 19. BD ( 2) C 7 - C 8 /315. BD*( 2) C 5 - C 6 22.48 0.27 0.070 20. BD ( 1) C 7 - H 12 /147. RY*( 1) C 6 1.54 1.76 0.047 20. BD ( 1) C 7 - H 12 /191. RY*( 1) C 8 1.55 1.77 0.047 20. BD ( 1) C 7 - H 12 /314. BD*( 1) C 5 - C 6 3.77 1.09 0.057 20. BD ( 1) C 7 - H 12 /317. BD*( 1) C 6 - C 7 0.62 1.09 0.023 20. BD ( 1) C 7 - H 12 /319. BD*( 1) C 7 - C 8 0.67 1.09 0.024 20. BD ( 1) C 7 - H 12 /322. BD*( 1) C 8 - C 9 3.83 1.09 0.058 21. BD ( 1) C 8 - C 9 /103. RY*( 1) C 4 2.29 2.07 0.062 21. BD ( 1) C 8 - C 9 /169. RY*( 1) C 7 1.22 1.99 0.044 21. BD ( 1) C 8 - C 9 /170. RY*( 2) C 7 1.35 2.04 0.047 21. BD ( 1) C 8 - C 9 /309. BD*( 1) N 3 - C 4 4.76 1.10 0.065 21. BD ( 1) C 8 - C 9 /312. BD*( 1) C 4 - C 9 3.06 1.25 0.055 21. BD ( 1) C 8 - C 9 /319. BD*( 1) C 7 - C 8 2.83 1.27 0.054 21. BD ( 1) C 8 - C 9 /321. BD*( 1) C 7 - H 12 2.45 1.13 0.047 21. BD ( 1) C 8 - C 9 /323. BD*( 1) C 8 - H 11 0.84 1.13 0.028 21. BD ( 1) C 8 - C 9 /324. BD*( 1) C 9 - H 10 1.27 1.16 0.034 22. BD ( 1) C 8 - H 11 /169. RY*( 1) C 7 1.48 1.81 0.046 22. BD ( 1) C 8 - H 11 /213. RY*( 1) C 9 1.68 1.82 0.050 22. BD ( 1) C 8 - H 11 /312. BD*( 1) C 4 - C 9 3.94 1.07 0.058 22. BD ( 1) C 8 - H 11 /317. BD*( 1) C 6 - C 7 3.83 1.08 0.058 22. BD ( 1) C 8 - H 11 /319. BD*( 1) C 7 - C 8 0.56 1.09 0.022 22. BD ( 1) C 8 - H 11 /322. BD*( 1) C 8 - C 9 0.57 1.09 0.022 23. BD ( 1) C 9 - H 10 /104. RY*( 2) C 4 1.71 1.85 0.050 23. BD ( 1) C 9 - H 10 /106. RY*( 4) C 4 0.51 2.55 0.033 23. BD ( 1) C 9 - H 10 /191. RY*( 1) C 8 1.10 1.76 0.039 23. BD ( 1) C 9 - H 10 /309. BD*( 1) N 3 - C 4 0.61 0.91 0.021 23. BD ( 1) C 9 - H 10 /311. BD*( 1) C 4 - C 5 4.29 1.06 0.060 23. BD ( 1) C 9 - H 10 /312. BD*( 1) C 4 - C 9 0.76 1.07 0.025 23. BD ( 1) C 9 - H 10 /319. BD*( 1) C 7 - C 8 3.85 1.08 0.058 23. BD ( 1) C 9 - H 10 /322. BD*( 1) C 8 - C 9 1.03 1.09 0.030 23. BD ( 1) C 9 - H 10 /323. BD*( 1) C 8 - H 11 0.56 0.95 0.021 24. CR ( 1) C 1 / 60. RY*( 2) C 2 0.70 11.65 0.081 25. CR ( 1) C 2 / 39. RY*( 3) C 1 0.69 11.05 0.078 25. CR ( 1) C 2 /309. BD*( 1) N 3 - C 4 1.34 10.57 0.107 26. CR ( 1) N 3 / 60. RY*( 2) C 2 2.31 15.79 0.171 26. CR ( 1) N 3 /104. RY*( 2) C 4 1.48 15.53 0.136 26. CR ( 1) N 3 /107. RY*( 5) C 4 0.59 16.30 0.088 26. CR ( 1) N 3 /262. RY*( 3) H 15 0.52 16.29 0.082 26. CR ( 1) N 3 /312. BD*( 1) C 4 - C 9 0.52 14.75 0.079 27. CR ( 1) C 4 /126. RY*( 2) C 5 1.46 11.31 0.115 27. CR ( 1) C 4 /214. RY*( 2) C 9 1.27 11.39 0.107 27. CR ( 1) C 4 /306. BD*( 1) C 2 - N 3 0.99 10.53 0.093 27. CR ( 1) C 4 /311. BD*( 1) C 4 - C 5 0.69 10.64 0.077 27. CR ( 1) C 4 /312. BD*( 1) C 4 - C 9 0.55 10.65 0.069 27. CR ( 1) C 4 /314. BD*( 1) C 5 - C 6 0.64 10.66 0.074 27. CR ( 1) C 4 /322. BD*( 1) C 8 - C 9 0.56 10.67 0.069 28. CR ( 1) C 5 /103. RY*( 1) C 4 2.24 11.41 0.143 28. CR ( 1) C 5 /148. RY*( 2) C 6 1.75 11.32 0.126 28. CR ( 1) C 5 /309. BD*( 1) N 3 - C 4 0.58 10.44 0.070 28. CR ( 1) C 5 /312. BD*( 1) C 4 - C 9 0.87 10.59 0.086 28. CR ( 1) C 5 /317. BD*( 1) C 6 - C 7 0.75 10.61 0.080 29. CR ( 1) C 6 /126. RY*( 2) C 5 1.18 11.26 0.103 29. CR ( 1) C 6 /170. RY*( 2) C 7 1.46 11.38 0.115 29. CR ( 1) C 6 /311. BD*( 1) C 4 - C 5 0.76 10.58 0.080 29. CR ( 1) C 6 /319. BD*( 1) C 7 - C 8 0.67 10.61 0.076 30. CR ( 1) C 7 /148. RY*( 2) C 6 1.33 11.31 0.110 30. CR ( 1) C 7 /192. RY*( 2) C 8 1.51 11.37 0.117 30. CR ( 1) C 7 /314. BD*( 1) C 5 - C 6 0.72 10.60 0.078 30. CR ( 1) C 7 /322. BD*( 1) C 8 - C 9 0.73 10.61 0.079 31. CR ( 1) C 8 /170. RY*( 2) C 7 1.51 11.38 0.117 31. CR ( 1) C 8 /214. RY*( 2) C 9 1.50 11.34 0.117 31. CR ( 1) C 8 /312. BD*( 1) C 4 - C 9 0.71 10.59 0.078 31. CR ( 1) C 8 /317. BD*( 1) C 6 - C 7 0.69 10.60 0.077 32. CR ( 1) C 9 /103. RY*( 1) C 4 0.75 11.39 0.082 32. CR ( 1) C 9 /104. RY*( 2) C 4 1.64 11.36 0.122 32. CR ( 1) C 9 /192. RY*( 2) C 8 1.52 11.36 0.118 32. CR ( 1) C 9 /235. RY*( 1) H 10 0.67 11.60 0.079 32. CR ( 1) C 9 /309. BD*( 1) N 3 - C 4 0.80 10.43 0.082 32. CR ( 1) C 9 /311. BD*( 1) C 4 - C 5 0.86 10.57 0.086 32. CR ( 1) C 9 /319. BD*( 1) C 7 - C 8 0.80 10.60 0.083 33. CR ( 1) O 16 / 59. RY*( 1) C 2 6.63 19.92 0.326 33. CR ( 1) O 16 /302. BD*( 1) C 1 - C 2 0.70 19.20 0.105 34. LP ( 1) N 3 / 61. RY*( 3) C 2 1.62 2.23 0.059 34. LP ( 1) N 3 /105. RY*( 3) C 4 1.82 1.58 0.052 34. LP ( 1) N 3 /261. RY*( 2) H 15 0.92 2.18 0.044 34. LP ( 1) N 3 /308. BD*( 2) C 2 - O 16 60.26 0.28 0.117 34. LP ( 1) N 3 /313. BD*( 2) C 4 - C 9 33.03 0.30 0.090 35. LP ( 1) O 16 / 59. RY*( 1) C 2 16.86 1.78 0.155 35. LP ( 1) O 16 / 77. RY*( 19) C 2 0.79 2.95 0.043 35. LP ( 1) O 16 /302. BD*( 1) C 1 - C 2 1.99 1.05 0.041 35. LP ( 1) O 16 /306. BD*( 1) C 2 - N 3 1.62 1.13 0.039 35. LP ( 1) O 16 /324. BD*( 1) C 9 - H 10 0.54 1.15 0.022 36. LP ( 2) O 16 / 60. RY*( 2) C 2 0.87 1.86 0.037 36. LP ( 2) O 16 / 62. RY*( 4) C 2 1.46 2.63 0.057 36. LP ( 2) O 16 /302. BD*( 1) C 1 - C 2 19.69 0.62 0.101 36. LP ( 2) O 16 /305. BD*( 1) C 1 - H 19 0.69 0.63 0.019 36. LP ( 2) O 16 /306. BD*( 1) C 2 - N 3 26.71 0.70 0.124 36. LP ( 2) O 16 /324. BD*( 1) C 9 - H 10 1.05 0.72 0.025 308. BD*( 2) C 2 - O 16 / 61. RY*( 3) C 2 0.68 1.95 0.087 308. BD*( 2) C 2 - O 16 / 67. RY*( 9) C 2 1.03 1.73 0.100 308. BD*( 2) C 2 - O 16 /266. RY*( 2) O 16 1.20 0.58 0.063 308. BD*( 2) C 2 - O 16 /303. BD*( 1) C 1 - H 17 1.27 0.38 0.052 308. BD*( 2) C 2 - O 16 /304. BD*( 1) C 1 - H 18 1.27 0.38 0.052 308. BD*( 2) C 2 - O 16 /313. BD*( 2) C 4 - C 9 1.10 0.02 0.007 313. BD*( 2) C 4 - C 9 / 82. RY*( 2) N 3 0.63 0.71 0.043 313. BD*( 2) C 4 - C 9 /110. RY*( 8) C 4 0.87 1.13 0.064 313. BD*( 2) C 4 - C 9 /127. RY*( 3) C 5 0.51 0.44 0.031 313. BD*( 2) C 4 - C 9 /215. RY*( 3) C 9 2.90 0.36 0.066 315. BD*( 2) C 5 - C 6 /127. RY*( 3) C 5 2.14 0.44 0.066 315. BD*( 2) C 5 - C 6 /149. RY*( 3) C 6 2.31 0.43 0.068 320. BD*( 2) C 7 - C 8 /171. RY*( 3) C 7 2.58 0.40 0.069 320. BD*( 2) C 7 - C 8 /188. RY*( 20) C 7 0.61 0.38 0.033 320. BD*( 2) C 7 - C 8 /193. RY*( 3) C 8 2.32 0.52 0.076 320. BD*( 2) C 7 - C 8 /211. RY*( 21) C 8 0.75 0.41 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H9NO) 1. BD ( 1) C 1 - C 2 1.98435 -0.64815 309(v),265(v),307(g),81(v) 2. BD ( 1) C 1 - H 17 1.97636 -0.51964 308(v),306(v) 3. BD ( 1) C 1 - H 18 1.97636 -0.51964 308(v),306(v) 4. BD ( 1) C 1 - H 19 1.98909 -0.53243 307(v),60(v),306(v) 5. BD ( 1) C 2 - N 3 1.99082 -0.83828 103(v),309(g),311(v),307(g) 104(v),265(v),37(v) 6. BD ( 1) C 2 - O 16 1.99391 -1.06895 59(g),302(g),310(v),306(g) 7. BD ( 2) C 2 - O 16 1.99076 -0.37428 308(g),82(v),303(v),304(v) 8. BD ( 1) N 3 - C 4 1.98732 -0.80893 59(v),314(v),302(v),306(g) 312(g),322(v),311(g),125(v) 213(v) 9. BD ( 1) N 3 - H 15 1.98359 -0.67162 307(v),312(v),103(v),60(v) 62(v) 10. BD ( 1) C 4 - C 5 1.97272 -0.70511 312(g),306(v),314(g),324(v) 318(v),147(v),148(v),213(v) 309(g),316(g),81(v),214(v) 11. BD ( 1) C 4 - C 9 1.97127 -0.70150 311(g),322(g),316(v),323(v) 310(v),191(v),309(g),192(v) 324(g),125(v),81(v),86(v) 126(v) 12. BD ( 2) C 4 - C 9 1.63621 -0.25584 320(v),315(v),82(v),127(v) 13. BD ( 1) C 5 - C 6 1.97663 -0.70630 309(v),311(g),317(g),321(v) 104(v),170(v),169(v),316(g) 318(g) 14. BD ( 2) C 5 - C 6 1.70224 -0.25927 313(v),320(v),171(v) 15. BD ( 1) C 5 - H 14 1.97792 -0.52812 312(v),317(v),147(v),309(v) 103(v),314(g),104(v),107(v) 16. BD ( 1) C 6 - C 7 1.97825 -0.69807 314(g),319(g),316(v),323(v) 126(v),192(v),191(v),318(g) 321(g),125(v) 17. BD ( 1) C 6 - H 13 1.97885 -0.51921 311(v),319(v),125(v),169(v) 314(g),317(g) 18. BD ( 1) C 7 - C 8 1.97938 -0.69813 317(g),322(g),318(v),324(v) 214(v),148(v),213(v),147(v) 321(g),323(g) 19. BD ( 2) C 7 - C 8 1.66694 -0.25051 315(v),313(v),149(v),215(v) 20. BD ( 1) C 7 - H 12 1.97951 -0.51545 322(v),314(v),191(v),147(v) 319(g),317(g) 21. BD ( 1) C 8 - C 9 1.97607 -0.69521 309(v),312(g),319(g),321(v) 103(v),170(v),324(g),169(v) 323(g) 22. BD ( 1) C 8 - H 11 1.97868 -0.51263 312(v),317(v),213(v),169(v) 322(g),319(g) 23. BD ( 1) C 9 - H 10 1.97637 -0.50738 311(v),319(v),104(v),191(v) 322(g),312(g),309(v),323(v) 106(v) 24. CR ( 1) C 1 1.99929 -10.04629 60(v) 25. CR ( 1) C 2 1.99943 -10.16401 309(v),39(v) 26. CR ( 1) N 3 1.99925 -14.19205 60(v),104(v),107(v),312(v) 262(v) 27. CR ( 1) C 4 1.99896 -10.08663 126(v),214(v),306(v),311(g) 314(v),322(v),312(g) 28. CR ( 1) C 5 1.99906 -10.03534 103(v),148(v),312(v),317(v) 309(v) 29. CR ( 1) C 6 1.99916 -10.03369 170(v),126(v),311(v),319(v) 30. CR ( 1) C 7 1.99914 -10.02721 192(v),148(v),322(v),314(v) 31. CR ( 1) C 8 1.99916 -10.03064 170(v),214(v),312(v),317(v) 32. CR ( 1) C 9 1.99905 -10.02313 104(v),192(v),311(v),309(v) 319(v),103(v),235(v) 33. CR ( 1) O 16 1.99974 -18.83364 59(v),302(v),306(v) 34. LP ( 1) N 3 1.66879 -0.27434 308(v),313(v),105(v),61(v) 261(v) 35. LP ( 1) O 16 1.97790 -0.68727 59(v),302(v),306(v),77(v) 324(r) 36. LP ( 2) O 16 1.86609 -0.25689 306(v),302(v),62(v),324(r) 60(v),305(r) 37. RY*( 1) C 1 0.00227 0.74041 38. RY*( 2) C 1 0.00120 0.54288 39. RY*( 3) C 1 0.00118 0.88139 40. RY*( 4) C 1 0.00022 1.13411 41. RY*( 5) C 1 0.00023 1.52984 42. RY*( 6) C 1 0.00013 2.25407 43. RY*( 7) C 1 0.00009 1.60720 44. RY*( 8) C 1 0.00003 0.44215 45. RY*( 9) C 1 0.00003 0.75523 46. RY*( 10) C 1 0.00001 0.96876 47. RY*( 11) C 1 0.00001 1.37058 48. RY*( 12) C 1 0.00000 2.91932 49. RY*( 13) C 1 0.00001 1.20600 50. RY*( 14) C 1 0.00000 3.38935 51. RY*( 15) C 1 0.00000 23.05767 52. RY*( 16) C 1 0.00000 2.80164 53. RY*( 17) C 1 0.00001 1.02635 54. RY*( 18) C 1 0.00000 3.01039 55. RY*( 19) C 1 0.00001 2.00188 56. RY*( 20) C 1 0.00000 3.32006 57. RY*( 21) C 1 0.00001 2.49855 58. RY*( 22) C 1 0.00000 2.40262 59. RY*( 1) C 2 0.01528 1.08985 60. RY*( 2) C 2 0.00591 1.60226 61. RY*( 3) C 2 0.00321 1.95992 62. RY*( 4) C 2 0.00216 2.37114 63. RY*( 5) C 2 0.00107 1.67020 64. RY*( 6) C 2 0.00104 1.18774 65. RY*( 7) C 2 0.00032 2.23207 66. RY*( 8) C 2 0.00017 3.85017 67. RY*( 9) C 2 0.00017 1.73374 68. RY*( 10) C 2 0.00007 3.10501 69. RY*( 11) C 2 0.00003 10.28910 70. RY*( 12) C 2 0.00003 0.70728 71. RY*( 13) C 2 0.00001 1.35180 72. RY*( 14) C 2 0.00000 3.75828 73. RY*( 15) C 2 0.00000 2.73613 74. RY*( 16) C 2 0.00000 2.78222 75. RY*( 17) C 2 0.00001 1.32174 76. RY*( 18) C 2 0.00000 2.88704 77. RY*( 19) C 2 0.00000 2.26752 78. RY*( 20) C 2 0.00000 3.25304 79. RY*( 21) C 2 0.00000 9.91434 80. RY*( 22) C 2 0.00001 3.39257 81. RY*( 1) N 3 0.00526 1.00064 82. RY*( 2) N 3 0.00337 0.74011 83. RY*( 3) N 3 0.00223 1.05140 84. RY*( 4) N 3 0.00093 1.49445 85. RY*( 5) N 3 0.00069 1.36431 86. RY*( 6) N 3 0.00040 1.93598 87. RY*( 7) N 3 0.00040 1.73519 88. RY*( 8) N 3 0.00028 1.23928 89. RY*( 9) N 3 0.00013 1.77792 90. RY*( 10) N 3 0.00010 1.89451 91. RY*( 11) N 3 0.00006 2.48096 92. RY*( 12) N 3 0.00007 1.53022 93. RY*( 13) N 3 0.00006 4.25179 94. RY*( 14) N 3 0.00003 4.05639 95. RY*( 15) N 3 0.00000 2.17929 96. RY*( 16) N 3 0.00000 2.97474 97. RY*( 17) N 3 0.00001 4.93378 98. RY*( 18) N 3 0.00000 34.77227 99. RY*( 19) N 3 0.00000 3.22420 100. RY*( 20) N 3 0.00001 4.63726 101. RY*( 21) N 3 0.00000 3.85577 102. RY*( 22) N 3 0.00000 4.95384 103. RY*( 1) C 4 0.00711 1.37127 104. RY*( 2) C 4 0.00494 1.34165 105. RY*( 3) C 4 0.00200 1.30253 106. RY*( 4) C 4 0.00089 2.04465 107. RY*( 5) C 4 0.00069 2.10760 108. RY*( 6) C 4 0.00063 2.74900 109. RY*( 7) C 4 0.00048 2.85047 110. RY*( 8) C 4 0.00041 1.15774 111. RY*( 9) C 4 0.00018 2.85238 112. RY*( 10) C 4 0.00012 2.15256 113. RY*( 11) C 4 0.00008 2.59577 114. RY*( 12) C 4 0.00006 3.86102 115. RY*( 13) C 4 0.00005 3.39419 116. RY*( 14) C 4 0.00006 0.93243 117. RY*( 15) C 4 0.00003 4.76052 118. RY*( 16) C 4 0.00002 1.76320 119. RY*( 17) C 4 0.00002 2.12517 120. RY*( 18) C 4 0.00000 1.50245 121. RY*( 19) C 4 0.00000 2.81782 122. RY*( 20) C 4 0.00000 2.26622 123. RY*( 21) C 4 0.00000 3.18500 124. RY*( 22) C 4 0.00001 14.70386 125. RY*( 1) C 5 0.00569 1.30211 126. RY*( 2) C 5 0.00218 1.22371 127. RY*( 3) C 5 0.00097 0.46301 128. RY*( 4) C 5 0.00096 1.82007 129. RY*( 5) C 5 0.00044 2.45861 130. RY*( 6) C 5 0.00041 1.80569 131. RY*( 7) C 5 0.00019 1.82506 132. RY*( 8) C 5 0.00012 2.29599 133. RY*( 9) C 5 0.00010 1.26156 134. RY*( 10) C 5 0.00008 1.83658 135. RY*( 11) C 5 0.00006 3.45207 136. RY*( 12) C 5 0.00004 2.76435 137. RY*( 13) C 5 0.00002 1.76400 138. RY*( 14) C 5 0.00001 3.13602 139. RY*( 15) C 5 0.00001 1.82495 140. RY*( 16) C 5 0.00000 3.19829 141. RY*( 17) C 5 0.00000 19.24646 142. RY*( 18) C 5 0.00000 1.26372 143. RY*( 19) C 5 0.00001 0.87355 144. RY*( 20) C 5 0.00000 2.88015 145. RY*( 21) C 5 0.00001 2.41015 146. RY*( 22) C 5 0.00000 3.57535 147. RY*( 1) C 6 0.00646 1.24907 148. RY*( 2) C 6 0.00224 1.28381 149. RY*( 3) C 6 0.00085 0.45750 150. RY*( 4) C 6 0.00065 1.84210 151. RY*( 5) C 6 0.00052 1.82472 152. RY*( 6) C 6 0.00046 2.82254 153. RY*( 7) C 6 0.00017 2.79771 154. RY*( 8) C 6 0.00011 2.28389 155. RY*( 9) C 6 0.00007 1.19909 156. RY*( 10) C 6 0.00006 1.44985 157. RY*( 11) C 6 0.00004 2.24926 158. RY*( 12) C 6 0.00004 2.54549 159. RY*( 13) C 6 0.00000 19.58762 160. RY*( 14) C 6 0.00001 2.87519 161. RY*( 15) C 6 0.00001 1.34985 162. RY*( 16) C 6 0.00000 1.32168 163. RY*( 17) C 6 0.00001 2.94444 164. RY*( 18) C 6 0.00000 3.29259 165. RY*( 19) C 6 0.00001 1.93476 166. RY*( 20) C 6 0.00000 0.44771 167. RY*( 21) C 6 0.00000 2.80872 168. RY*( 22) C 6 0.00000 3.43912 169. RY*( 1) C 7 0.00638 1.29253 170. RY*( 2) C 7 0.00221 1.34503 171. RY*( 3) C 7 0.00125 0.42846 172. RY*( 4) C 7 0.00071 1.46575 173. RY*( 5) C 7 0.00066 1.71466 174. RY*( 6) C 7 0.00035 3.08766 175. RY*( 7) C 7 0.00018 2.07820 176. RY*( 8) C 7 0.00011 1.48575 177. RY*( 9) C 7 0.00005 2.90028 178. RY*( 10) C 7 0.00004 3.13205 179. RY*( 11) C 7 0.00002 2.71938 180. RY*( 12) C 7 0.00003 2.28422 181. RY*( 13) C 7 0.00000 3.43630 182. RY*( 14) C 7 0.00000 17.75158 183. RY*( 15) C 7 0.00000 1.22874 184. RY*( 16) C 7 0.00000 2.48059 185. RY*( 17) C 7 0.00000 2.66958 186. RY*( 18) C 7 0.00000 1.90921 187. RY*( 19) C 7 0.00000 1.95349 188. RY*( 20) C 7 0.00000 0.41223 189. RY*( 21) C 7 0.00000 2.80644 190. RY*( 22) C 7 0.00000 3.46477 191. RY*( 1) C 8 0.00634 1.25081 192. RY*( 2) C 8 0.00217 1.33901 193. RY*( 3) C 8 0.00079 0.55409 194. RY*( 4) C 8 0.00070 1.73263 195. RY*( 5) C 8 0.00055 1.97132 196. RY*( 6) C 8 0.00043 2.74089 197. RY*( 7) C 8 0.00017 3.29335 198. RY*( 8) C 8 0.00013 1.87252 199. RY*( 9) C 8 0.00004 2.99677 200. RY*( 10) C 8 0.00005 1.41910 201. RY*( 11) C 8 0.00003 1.89934 202. RY*( 12) C 8 0.00000 2.79296 203. RY*( 13) C 8 0.00000 18.51751 204. RY*( 14) C 8 0.00001 3.58486 205. RY*( 15) C 8 0.00000 1.26559 206. RY*( 16) C 8 0.00000 2.81196 207. RY*( 17) C 8 0.00001 2.23415 208. RY*( 18) C 8 0.00001 1.79074 209. RY*( 19) C 8 0.00000 1.95013 210. RY*( 20) C 8 0.00001 2.47872 211. RY*( 21) C 8 0.00000 0.43899 212. RY*( 22) C 8 0.00000 3.32368 213. RY*( 1) C 9 0.00539 1.31066 214. RY*( 2) C 9 0.00258 1.30583 215. RY*( 3) C 9 0.00136 0.38922 216. RY*( 4) C 9 0.00086 1.80690 217. RY*( 5) C 9 0.00039 2.11877 218. RY*( 6) C 9 0.00036 2.61741 219. RY*( 7) C 9 0.00020 1.85229 220. RY*( 8) C 9 0.00015 1.39149 221. RY*( 9) C 9 0.00012 0.84168 222. RY*( 10) C 9 0.00007 4.09345 223. RY*( 11) C 9 0.00006 3.01171 224. RY*( 12) C 9 0.00004 2.87421 225. RY*( 13) C 9 0.00001 1.10858 226. RY*( 14) C 9 0.00002 2.99960 227. RY*( 15) C 9 0.00001 3.74342 228. RY*( 16) C 9 0.00001 1.57290 229. RY*( 17) C 9 0.00001 1.04418 230. RY*( 18) C 9 0.00001 3.55924 231. RY*( 19) C 9 0.00000 2.82555 232. RY*( 20) C 9 0.00000 15.99075 233. RY*( 21) C 9 0.00000 3.22728 234. RY*( 22) C 9 0.00000 3.54825 235. RY*( 1) H 10 0.00089 1.57942 236. RY*( 2) H 10 0.00018 1.98293 237. RY*( 3) H 10 0.00016 1.98761 238. RY*( 4) H 10 0.00006 2.51639 239. RY*( 5) H 10 0.00004 2.61103 240. RY*( 1) H 11 0.00052 1.16374 241. RY*( 2) H 11 0.00020 1.91675 242. RY*( 3) H 11 0.00016 2.15411 243. RY*( 4) H 11 0.00005 2.60196 244. RY*( 5) H 11 0.00004 2.66193 245. RY*( 1) H 12 0.00050 1.16438 246. RY*( 2) H 12 0.00021 1.92199 247. RY*( 3) H 12 0.00016 2.12240 248. RY*( 4) H 12 0.00004 2.58464 249. RY*( 5) H 12 0.00004 2.62997 250. RY*( 1) H 13 0.00053 1.13341 251. RY*( 2) H 13 0.00020 1.91446 252. RY*( 3) H 13 0.00016 2.14027 253. RY*( 4) H 13 0.00005 2.55967 254. RY*( 5) H 13 0.00004 2.67554 255. RY*( 1) H 14 0.00068 1.38106 256. RY*( 2) H 14 0.00022 1.93566 257. RY*( 3) H 14 0.00014 1.97417 258. RY*( 4) H 14 0.00004 2.57829 259. RY*( 5) H 14 0.00004 2.59983 260. RY*( 1) H 15 0.00114 0.95087 261. RY*( 2) H 15 0.00066 1.90936 262. RY*( 3) H 15 0.00021 2.09508 263. RY*( 4) H 15 0.00013 2.54043 264. RY*( 5) H 15 0.00003 2.86337 265. RY*( 1) O 16 0.00268 1.06223 266. RY*( 2) O 16 0.00198 0.58527 267. RY*( 3) O 16 0.00031 1.14537 268. RY*( 4) O 16 0.00025 1.66186 269. RY*( 5) O 16 0.00010 1.56318 270. RY*( 6) O 16 0.00011 1.61394 271. RY*( 7) O 16 0.00008 2.27996 272. RY*( 8) O 16 0.00005 2.39282 273. RY*( 9) O 16 0.00002 1.29505 274. RY*( 10) O 16 0.00001 1.35939 275. RY*( 11) O 16 0.00001 5.21213 276. RY*( 12) O 16 0.00002 1.56770 277. RY*( 13) O 16 0.00000 49.49076 278. RY*( 14) O 16 0.00000 6.66976 279. RY*( 15) O 16 0.00000 4.81085 280. RY*( 16) O 16 0.00000 6.55903 281. RY*( 17) O 16 0.00000 1.59741 282. RY*( 18) O 16 0.00000 6.68344 283. RY*( 19) O 16 0.00000 4.93361 284. RY*( 20) O 16 0.00000 6.03093 285. RY*( 21) O 16 0.00001 1.65274 286. RY*( 22) O 16 0.00000 6.81286 287. RY*( 1) H 17 0.00078 0.84793 288. RY*( 2) H 17 0.00014 1.90237 289. RY*( 3) H 17 0.00011 1.92210 290. RY*( 4) H 17 0.00010 2.21548 291. RY*( 5) H 17 0.00003 2.54572 292. RY*( 1) H 18 0.00078 0.84793 293. RY*( 2) H 18 0.00014 1.90237 294. RY*( 3) H 18 0.00011 1.92210 295. RY*( 4) H 18 0.00010 2.21548 296. RY*( 5) H 18 0.00003 2.54572 297. RY*( 1) H 19 0.00084 0.72761 298. RY*( 2) H 19 0.00011 2.05169 299. RY*( 3) H 19 0.00011 1.88095 300. RY*( 4) H 19 0.00009 2.05888 301. RY*( 5) H 19 0.00004 2.74068 302. BD*( 1) C 1 - C 2 0.05486 0.36403 303. BD*( 1) C 1 - H 17 0.00583 0.38330 304. BD*( 1) C 1 - H 18 0.00583 0.38330 305. BD*( 1) C 1 - H 19 0.00607 0.37728 306. BD*( 1) C 2 - N 3 0.07918 0.44048 307. BD*( 1) C 2 - O 16 0.01401 0.60802 308. BD*( 2) C 2 - O 16 0.28034 0.00567 303(v),304(v),266(g),67(g) 61(g) 309. BD*( 1) N 3 - C 4 0.03205 0.40393 310. BD*( 1) N 3 - H 15 0.01552 0.38233 311. BD*( 1) C 4 - C 5 0.02108 0.55117 312. BD*( 1) C 4 - C 9 0.02347 0.55947 313. BD*( 2) C 4 - C 9 0.37878 0.02654 315(v),320(v),215(g),110(g) 308(r),82(v),127(v) 314. BD*( 1) C 5 - C 6 0.01425 0.57359 315. BD*( 2) C 5 - C 6 0.34209 0.02425 313(v),320(v),149(g),127(g) 316. BD*( 1) C 5 - H 14 0.01417 0.41275 317. BD*( 1) C 6 - C 7 0.01623 0.57214 318. BD*( 1) C 6 - H 13 0.01360 0.43152 319. BD*( 1) C 7 - C 8 0.01633 0.57698 320. BD*( 2) C 7 - C 8 0.33796 0.03148 313(v),315(v),171(g),193(g) 211(g),188(g) 321. BD*( 1) C 7 - H 12 0.01408 0.43630 322. BD*( 1) C 8 - C 9 0.01539 0.57914 323. BD*( 1) C 8 - H 11 0.01375 0.43800 324. BD*( 1) C 9 - H 10 0.01487 0.46408 ------------------------------- Total Lewis 70.12866 ( 97.4009%) Valence non-Lewis 1.72979 ( 2.4025%) Rydberg non-Lewis 0.14155 ( 0.1966%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C8H9N1O1\BESSELMAN\04-Aug -2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Con nectivity\\C8H9ON acetanilide Cs\\0,1\C\C,1,1.518645853\N,2,1.37520747 ,1,114.6622111\C,3,1.411074421,2,129.4298041,1,180.,0\C,4,1.399913327, 3,117.1185265,2,180.,0\C,5,1.38658773,4,120.5875959,3,180.,0\C,6,1.391 648183,5,120.2108527,4,0.,0\C,7,1.389932455,6,119.1452762,5,0.,0\C,4,1 .397950313,5,119.380453,6,0.,0\H,9,1.078054554,4,119.5814913,5,180.,0\ H,8,1.083687462,9,118.7720867,4,180.,0\H,7,1.082963956,6,120.3660189,5 ,180.,0\H,6,1.08348805,7,120.3131408,8,180.,0\H,5,1.085583527,6,119.74 96765,7,180.,0\H,3,1.007736762,4,114.7295248,5,0.,0\O,2,1.217113616,1, 121.335671,3,180.,0\H,1,1.090967985,2,108.4689043,3,121.7504391,0\H,1, 1.090967985,2,108.4689043,3,-121.7504391,0\H,1,1.091137478,2,114.17400 63,3,0.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-440.4019418\RMSD=3. 850e-09\Dipole=1.2001858,0.,-0.6810605\Quadrupole=-3.8354634,-3.883147 6,7.718611,0.,-1.8414536,0.\PG=CS [SG(C8H7N1O1),X(H2)]\\@ The archive entry for this job was punched. KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 4 minutes 14.4 seconds. Elapsed time: 0 days 0 hours 4 minutes 15.3 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 12:06:55 2024.