Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609251/Gau-26230.inp" -scrdir="/scratch/webmo-5066/609251/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26231. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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; ------------ C9H10O2N(+1) ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 H 12 B12 11 A11 10 D10 0 H 11 B13 10 A12 9 D11 0 N 10 B14 9 A13 8 D12 0 O 15 B15 10 A14 9 D13 0 O 15 B16 10 A15 9 D14 0 H 9 B17 8 A16 7 D15 0 H 8 B18 9 A17 10 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.09 B13 1.09 B14 1.52 B15 1.258 B16 1.48 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 109.47122 A19 109.47122 A20 109.47122 D1 -180. D2 -60. D3 60. D4 180. D5 0. D6 -180. D7 0. D8 0. D9 0. D10 180. D11 180. D12 180. D13 -180. D14 0. D15 180. D16 180. D17 -180. D18 -60. D19 60. 6 tetrahedral angles replaced. 6 tetrahedral angles replaced. 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 1.540000 3 6 0 1.333679 0.000000 2.310000 4 1 0 1.134504 0.000000 3.381648 5 1 0 1.905250 -0.889981 2.046676 6 1 0 1.905250 0.889981 2.046676 7 6 0 -1.333679 0.000000 2.310000 8 6 0 -2.567332 0.000000 1.597750 9 6 0 -3.800985 0.000000 2.310000 10 6 0 -3.800985 0.000000 3.734500 11 6 0 -2.567332 0.000000 4.446750 12 6 0 -1.333679 -0.000000 3.734500 13 1 0 -0.389711 -0.000000 4.279500 14 1 0 -2.567332 0.000000 5.536750 15 7 0 -5.117344 0.000000 4.494500 16 8 0 -5.117344 0.000000 5.752500 17 8 0 -6.399062 0.000000 3.754500 18 1 0 -4.744953 0.000000 1.765000 19 1 0 -2.567332 -0.000000 0.507750 20 1 0 -1.027662 0.000000 -0.363333 21 1 0 0.513831 0.889981 -0.363333 22 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 H 3.566881 2.163046 1.090000 0.000000 5 H 2.934438 2.163046 1.090000 1.779963 0.000000 6 H 2.934438 2.163046 1.090000 1.779963 1.779963 7 C 2.667358 1.540000 2.667358 2.690791 3.369283 8 C 3.023905 2.567982 3.965500 4.109244 4.582314 9 C 4.447875 3.878194 5.134665 5.050494 5.781223 10 C 5.328600 4.389000 5.328600 4.948087 6.016805 11 C 5.134665 3.878194 4.447875 3.852017 5.153292 12 C 3.965500 2.567982 3.023905 2.493278 3.759186 13 H 4.297208 2.767081 2.617060 1.769003 3.323315 14 H 6.103015 4.750285 5.062589 4.283463 5.742533 15 N 6.810855 5.909000 6.810855 6.350122 7.490043 16 O 7.699251 6.628150 7.312080 6.686295 7.990121 17 O 7.419182 6.771411 7.866502 7.542787 8.524689 18 H 5.062589 4.750285 6.103015 6.097669 6.715401 19 H 2.617060 2.767081 4.297208 4.686457 4.812936 20 H 1.090000 2.163046 3.566881 4.324332 3.898998 21 H 1.090000 2.163046 2.934438 3.898998 3.303401 22 H 1.090000 2.163046 2.934438 3.898998 2.782839 6 7 8 9 10 6 H 0.000000 7 C 3.369283 0.000000 8 C 4.582314 1.424500 0.000000 9 C 5.781223 2.467306 1.424500 0.000000 10 C 6.016805 2.849000 2.467306 1.424500 0.000000 11 C 5.153292 2.467306 2.849000 2.467306 1.424500 12 C 3.759186 1.424500 2.467306 2.849000 2.467306 13 H 3.323315 2.184034 3.454536 3.939000 3.454536 14 H 5.742533 3.454536 3.939000 3.454536 2.184034 15 N 7.490043 4.369000 3.859238 2.550459 1.520000 16 O 7.990121 5.115362 4.874885 3.685594 2.409382 17 O 8.524689 5.267322 4.397013 2.972639 2.598153 18 H 6.715401 3.454536 2.184034 1.090000 2.184034 19 H 4.812936 2.184034 1.090000 2.184034 3.454536 20 H 3.898998 2.690791 2.493278 3.852017 4.948087 21 H 2.782839 3.369283 3.759186 5.153292 6.016805 22 H 3.303401 3.369283 3.759186 5.153292 6.016805 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 H 2.184034 1.090000 0.000000 14 H 1.090000 2.184034 2.514500 0.000000 15 N 2.550459 3.859238 4.732519 2.754786 0.000000 16 O 2.864881 4.288175 4.951792 2.559123 1.258000 17 O 3.893759 5.065422 6.032240 4.225940 1.480000 18 H 3.454536 3.939000 5.029000 4.355242 2.754786 19 H 3.939000 3.454536 4.355242 5.029000 4.732519 20 H 5.050494 4.109244 4.686457 6.097669 6.350122 21 H 5.781223 4.582314 4.812936 6.715401 7.490043 22 H 5.781223 4.582314 4.812936 6.715401 7.490043 16 17 18 19 20 16 O 0.000000 17 O 2.373774 0.000000 18 H 4.004851 2.587312 0.000000 19 H 5.831806 5.022304 2.514500 0.000000 20 H 7.357236 6.768197 4.283463 1.769003 0.000000 21 H 8.360958 8.095474 5.742533 3.323315 1.779963 22 H 8.360958 8.095474 5.742533 3.323315 1.779963 21 22 21 H 0.000000 22 H 1.779963 0.000000 Stoichiometry C9H10NO2(1+) Framework group CS[SG(C9H6NO2),X(H4)] Deg. of freedom 39 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 -1.316000 3.649184 -0.000000 2 6 0 0.017679 2.879184 -0.000000 3 6 0 1.351358 3.649184 -0.000000 4 1 0 2.179845 2.940869 -0.000000 5 1 0 1.409098 4.275841 -0.889981 6 1 0 1.409098 4.275841 0.889981 7 6 0 0.017679 1.339184 -0.000000 8 6 0 -1.215974 0.626934 -0.000000 9 6 0 -1.215974 -0.797566 -0.000000 10 6 0 0.017679 -1.509816 0.000000 11 6 0 1.251332 -0.797566 0.000000 12 6 0 1.251332 0.626934 0.000000 13 1 0 2.195300 1.171934 0.000000 14 1 0 2.195300 -1.342566 0.000000 15 7 0 0.017679 -3.029816 0.000000 16 8 0 1.107139 -3.658816 0.000000 17 8 0 -1.264039 -3.769816 0.000000 18 1 0 -2.159942 -1.342566 0.000000 19 1 0 -2.159942 1.171934 -0.000000 20 1 0 -2.144487 2.940869 -0.000000 21 1 0 -1.373741 4.275841 0.889981 22 1 0 -1.373741 4.275841 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5230839 0.4354951 0.3731425 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 148 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 148 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 632.9930346524 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 200 RedAO= T EigKep= 4.87D-04 NBF= 148 52 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 148 52 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.726163549 A.U. after 20 cycles NFock= 20 Conv=0.93D-08 -V/T= 2.0119 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.35040 -19.31383 -14.70072 -10.49863 -10.45325 Alpha occ. eigenvalues -- -10.42648 -10.41157 -10.41004 -10.40047 -10.39810 Alpha occ. eigenvalues -- -10.38691 -10.38667 -1.29576 -1.08648 -1.05947 Alpha occ. eigenvalues -- -1.01101 -0.95573 -0.94351 -0.90171 -0.87100 Alpha occ. eigenvalues -- -0.80549 -0.79115 -0.74456 -0.69969 -0.66602 Alpha occ. eigenvalues -- -0.66258 -0.64357 -0.63789 -0.62427 -0.62408 Alpha occ. eigenvalues -- -0.61683 -0.59485 -0.59364 -0.59174 -0.57089 Alpha occ. eigenvalues -- -0.55649 -0.55386 -0.53470 -0.46910 -0.44576 Alpha occ. eigenvalues -- -0.44394 -0.41476 -0.40573 Alpha virt. eigenvalues -- -0.32500 -0.25067 -0.20384 -0.16498 -0.11350 Alpha virt. eigenvalues -- -0.08168 -0.05686 -0.05514 -0.04252 -0.03653 Alpha virt. eigenvalues -- -0.02449 -0.01298 -0.00145 0.00674 0.01753 Alpha virt. eigenvalues -- 0.02053 0.03489 0.04428 0.05994 0.08049 Alpha virt. eigenvalues -- 0.11200 0.15061 0.15458 0.18230 0.18913 Alpha virt. eigenvalues -- 0.29171 0.30819 0.30991 0.32541 0.34674 Alpha virt. eigenvalues -- 0.34827 0.35012 0.35352 0.35908 0.38407 Alpha virt. eigenvalues -- 0.40297 0.40666 0.42795 0.43718 0.44064 Alpha virt. eigenvalues -- 0.44403 0.49523 0.50285 0.50898 0.52990 Alpha virt. eigenvalues -- 0.55262 0.56739 0.58027 0.58966 0.63038 Alpha virt. eigenvalues -- 0.63162 0.64880 0.66748 0.68759 0.69064 Alpha virt. eigenvalues -- 0.70246 0.72323 0.73719 0.74461 0.75561 Alpha virt. eigenvalues -- 0.76740 0.77834 0.80991 0.81028 0.81171 Alpha virt. eigenvalues -- 0.82023 0.83220 0.84500 0.86627 0.90269 Alpha virt. eigenvalues -- 0.91746 0.94898 0.97898 0.98289 1.00607 Alpha virt. eigenvalues -- 1.04494 1.09761 1.12488 1.14190 1.14440 Alpha virt. eigenvalues -- 1.16734 1.18469 1.21156 1.24383 1.24565 Alpha virt. eigenvalues -- 1.24608 1.25881 1.28267 1.29965 1.30579 Alpha virt. eigenvalues -- 1.33591 1.43465 1.48352 1.50021 1.55672 Alpha virt. eigenvalues -- 1.55903 1.56734 1.58567 1.61192 1.61692 Alpha virt. eigenvalues -- 1.64391 1.69054 1.69445 1.71716 1.72746 Alpha virt. eigenvalues -- 1.74824 1.76975 1.79731 1.81160 1.81628 Alpha virt. eigenvalues -- 1.83204 1.85952 1.86634 1.90684 1.91989 Alpha virt. eigenvalues -- 1.95517 1.98045 1.98138 2.02521 2.04964 Alpha virt. eigenvalues -- 2.07232 2.09800 2.13470 2.14304 2.15960 Alpha virt. eigenvalues -- 2.16723 2.19372 2.23496 2.24626 2.33358 Alpha virt. eigenvalues -- 2.34607 2.35314 2.42987 2.43622 2.44155 Alpha virt. eigenvalues -- 2.45769 2.55457 2.63795 2.64845 2.66032 Alpha virt. eigenvalues -- 2.72045 2.76436 2.82063 2.94908 3.13341 Alpha virt. eigenvalues -- 3.41563 3.64569 3.72267 3.80069 3.88838 Alpha virt. eigenvalues -- 3.90768 3.96762 4.09285 4.10933 4.12783 Alpha virt. eigenvalues -- 4.25661 4.49179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35040 -19.31383 -14.70072 -10.49863 -10.45325 1 1 C 1S 0.00000 0.00000 0.00000 0.00084 -0.00000 2 2S 0.00001 0.00000 0.00000 -0.00009 -0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00017 -0.00001 4 2PY -0.00001 -0.00000 -0.00000 0.00018 -0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00002 -0.00002 0.00001 0.00286 0.00000 7 3PX 0.00002 -0.00007 -0.00000 0.00094 0.00004 8 3PY -0.00001 0.00002 0.00001 -0.00140 0.00010 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00000 -0.00000 0.00000 -0.00042 0.00000 11 4YY 0.00001 0.00000 0.00000 -0.00018 -0.00001 12 4ZZ 0.00001 0.00000 0.00000 -0.00007 0.00000 13 4XY -0.00000 0.00000 0.00000 0.00017 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00000 -0.00000 0.99308 -0.00000 17 2S -0.00000 -0.00000 -0.00001 0.04802 -0.00006 18 2PX -0.00000 -0.00001 -0.00001 0.00000 0.00000 19 2PY -0.00001 -0.00001 -0.00001 -0.00008 -0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00010 0.00008 0.00016 -0.01571 0.00136 22 3PX 0.00024 -0.00007 0.00008 -0.00000 -0.00000 23 3PY 0.00008 0.00004 -0.00002 0.00174 -0.00071 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00000 0.00000 -0.00879 0.00001 26 4YY 0.00000 0.00000 0.00000 -0.00887 0.00003 27 4ZZ 0.00000 0.00000 0.00000 -0.00893 -0.00002 28 4XY -0.00001 0.00000 -0.00000 0.00000 -0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00085 -0.00000 32 2S 0.00001 0.00001 0.00001 -0.00009 -0.00000 33 2PX 0.00000 0.00000 0.00000 0.00017 0.00001 34 2PY -0.00000 -0.00000 0.00000 0.00018 -0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00014 -0.00003 -0.00007 0.00286 0.00001 37 3PX 0.00011 -0.00000 0.00003 -0.00094 -0.00004 38 3PY 0.00004 0.00000 0.00003 -0.00140 0.00010 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00000 -0.00000 -0.00000 -0.00042 0.00000 41 4YY 0.00000 0.00000 0.00000 -0.00018 -0.00001 42 4ZZ 0.00001 0.00000 0.00000 -0.00007 0.00000 43 4XY -0.00001 -0.00000 -0.00000 -0.00017 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00001 0.00000 0.00000 -0.00012 0.00000 47 2S -0.00010 0.00003 -0.00001 -0.00049 0.00003 48 5 H 1S 0.00000 0.00000 0.00000 -0.00014 -0.00000 49 2S -0.00000 0.00000 -0.00000 0.00040 -0.00002 50 6 H 1S 0.00000 0.00000 0.00000 -0.00014 -0.00000 51 2S -0.00000 0.00000 -0.00000 0.00040 -0.00002 52 7 C 1S 0.00000 0.00000 -0.00000 0.00132 -0.00016 53 2S 0.00001 0.00001 -0.00001 -0.00025 -0.00027 54 2PX 0.00001 -0.00001 -0.00000 -0.00000 0.00000 55 2PY 0.00000 0.00001 0.00001 -0.00031 0.00010 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S -0.00028 -0.00039 0.00023 0.00536 0.00407 58 3PX -0.00078 0.00045 -0.00017 -0.00000 -0.00001 59 3PY 0.00001 0.00007 -0.00029 0.00322 -0.00354 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00001 -0.00001 -0.00000 -0.00025 0.00004 62 4YY 0.00001 0.00000 -0.00000 -0.00054 -0.00003 63 4ZZ 0.00001 0.00001 -0.00000 -0.00023 -0.00009 64 4XY 0.00002 -0.00001 0.00001 0.00000 -0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.00001 0.00001 0.00001 0.00001 0.00008 68 2S 0.00006 0.00004 0.00005 -0.00005 0.00018 69 2PX 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 70 2PY -0.00001 -0.00001 0.00001 -0.00005 0.00006 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00038 -0.00028 -0.00085 -0.00046 -0.00500 73 3PX -0.00037 0.00059 -0.00029 0.00010 -0.00268 74 3PY -0.00016 0.00058 0.00031 -0.00016 0.00160 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX -0.00000 0.00002 0.00000 0.00009 0.00001 77 4YY -0.00001 -0.00003 -0.00001 -0.00001 0.00006 78 4ZZ 0.00003 0.00002 0.00001 -0.00003 0.00005 79 4XY -0.00001 -0.00000 0.00000 -0.00001 -0.00001 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 -0.00001 -0.00002 0.00381 83 2S -0.00000 0.00001 -0.00001 -0.00009 -0.00051 84 2PX 0.00003 0.00004 -0.00000 -0.00002 -0.00028 85 2PY -0.00004 -0.00004 -0.00004 -0.00001 0.00010 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00075 -0.00045 0.00098 0.00048 0.00926 88 3PX 0.00021 -0.00123 0.00048 0.00039 0.00492 89 3PY -0.00049 0.00078 0.00048 0.00022 0.00128 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00001 -0.00006 -0.00002 -0.00001 -0.00031 92 4YY 0.00004 0.00006 -0.00001 0.00001 -0.00035 93 4ZZ 0.00002 0.00002 -0.00000 -0.00004 -0.00029 94 4XY -0.00002 0.00002 0.00001 0.00000 0.00014 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S -0.00002 -0.00001 0.00001 -0.00000 0.99291 98 2S 0.00000 -0.00002 0.00003 0.00002 0.04889 99 2PX -0.00003 -0.00001 -0.00002 -0.00000 0.00002 100 2PY -0.00001 -0.00002 -0.00022 -0.00002 -0.00041 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00086 0.00100 -0.00046 -0.00064 -0.01792 103 3PX 0.00237 -0.00108 0.00054 0.00001 0.00003 104 3PY 0.00124 0.00093 -0.00058 -0.00014 -0.00651 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00001 0.00003 -0.00000 -0.00903 107 4YY -0.00012 -0.00008 0.00028 -0.00002 -0.00891 108 4ZZ -0.00002 -0.00001 -0.00000 -0.00000 -0.00928 109 4XY 0.00006 0.00001 -0.00000 0.00000 -0.00001 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00001 0.00001 0.00000 -0.00002 0.00399 113 2S 0.00007 0.00003 0.00005 -0.00009 -0.00050 114 2PX -0.00001 -0.00001 0.00000 0.00002 0.00028 115 2PY -0.00003 0.00000 -0.00002 -0.00001 0.00010 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00132 -0.00014 0.00021 0.00047 0.00931 118 3PX 0.00169 0.00018 -0.00007 -0.00038 -0.00490 119 3PY 0.00112 -0.00049 0.00064 0.00022 0.00134 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XX -0.00008 -0.00001 -0.00002 -0.00001 -0.00031 122 4YY 0.00006 0.00002 -0.00004 0.00001 -0.00035 123 4ZZ 0.00004 0.00002 0.00001 -0.00004 -0.00029 124 4XY -0.00004 0.00001 -0.00003 -0.00000 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2S 0.26373 195 20 H 1S 0.52767 196 2S 0.26035 197 21 H 1S 0.50901 198 2S 0.24226 199 22 H 1S 0.50901 200 2S 0.24226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186306 0.356082 -0.061120 0.003650 -0.001310 -0.001310 2 C 0.356082 4.891820 0.356218 -0.027497 -0.021656 -0.021656 3 C -0.061120 0.356218 5.186300 0.363749 0.360260 0.360260 4 H 0.003650 -0.027497 0.363749 0.485934 -0.020699 -0.020699 5 H -0.001310 -0.021656 0.360260 -0.020699 0.448435 -0.015726 6 H -0.001310 -0.021656 0.360260 -0.020699 -0.015726 0.448435 7 C -0.038445 0.438948 -0.038672 -0.011789 0.001133 0.001133 8 C -0.012901 -0.035177 0.004280 -0.000122 -0.000088 -0.000088 9 C 0.000745 0.004303 -0.000095 0.000003 0.000002 0.000002 10 C -0.000017 0.000050 -0.000017 -0.000011 0.000001 0.000001 11 C -0.000098 0.004318 0.000759 0.000411 -0.000010 -0.000010 12 C 0.004282 -0.035117 -0.012854 0.005876 -0.000066 -0.000066 13 H 0.000033 -0.007227 0.001013 0.010259 -0.000140 -0.000140 14 H 0.000001 -0.000085 0.000004 0.000014 -0.000000 -0.000000 15 N 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 16 O -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H 0.000004 -0.000085 0.000001 0.000000 -0.000000 -0.000000 19 H 0.000961 -0.007230 0.000032 0.000006 -0.000005 -0.000005 20 H 0.363865 -0.027493 0.003640 -0.000126 -0.000041 -0.000041 21 H 0.360227 -0.021651 -0.001316 -0.000041 0.000159 0.000999 22 H 0.360227 -0.021651 -0.001316 -0.000041 0.000999 0.000159 7 8 9 10 11 12 1 C -0.038445 -0.012901 0.000745 -0.000017 -0.000098 0.004282 2 C 0.438948 -0.035177 0.004303 0.000050 0.004318 -0.035117 3 C -0.038672 0.004280 -0.000095 -0.000017 0.000759 -0.012854 4 H -0.011789 -0.000122 0.000003 -0.000011 0.000411 0.005876 5 H 0.001133 -0.000088 0.000002 0.000001 -0.000010 -0.000066 6 H 0.001133 -0.000088 0.000002 0.000001 -0.000010 -0.000066 7 C 4.738833 0.475912 -0.028468 -0.022655 -0.027526 0.476773 8 C 0.475912 5.039948 0.456594 -0.022825 -0.032314 -0.059705 9 C -0.028468 0.456594 5.013007 0.473038 -0.061381 -0.032800 10 C -0.022655 -0.022825 0.473038 4.807349 0.475129 -0.019908 11 C -0.027526 -0.032314 -0.061381 0.475129 5.003220 0.477702 12 C 0.476773 -0.059705 -0.032800 -0.019908 0.477702 5.013844 13 H -0.040925 0.003942 0.000261 0.002353 -0.023678 0.354552 14 H 0.002591 0.000133 0.004595 -0.027117 0.350388 -0.027705 15 N -0.000051 0.003730 -0.033216 0.145619 -0.037767 0.003046 16 O -0.000004 -0.000026 0.004384 -0.065860 0.004807 0.000634 17 O -0.000001 0.000617 0.007344 -0.051131 0.002249 -0.000008 18 H 0.002695 -0.025786 0.347352 -0.028557 0.004307 0.000125 19 H -0.041287 0.353631 -0.021967 0.002291 0.000231 0.003991 20 H -0.011684 0.005927 0.000385 -0.000012 0.000003 -0.000119 21 H 0.001130 -0.000060 -0.000010 0.000001 0.000002 -0.000088 22 H 0.001130 -0.000060 -0.000010 0.000001 0.000002 -0.000088 13 14 15 16 17 18 1 C 0.000033 0.000001 0.000000 -0.000000 0.000000 0.000004 2 C -0.007227 -0.000085 0.000000 0.000000 0.000000 -0.000085 3 C 0.001013 0.000004 -0.000000 0.000000 -0.000000 0.000001 4 H 0.010259 0.000014 -0.000000 0.000000 0.000000 0.000000 5 H -0.000140 -0.000000 -0.000000 0.000000 0.000000 -0.000000 6 H -0.000140 -0.000000 -0.000000 0.000000 0.000000 -0.000000 7 C -0.040925 0.002591 -0.000051 -0.000004 -0.000001 0.002695 8 C 0.003942 0.000133 0.003730 -0.000026 0.000617 -0.025786 9 C 0.000261 0.004595 -0.033216 0.004384 0.007344 0.347352 10 C 0.002353 -0.027117 0.145619 -0.065860 -0.051131 -0.028557 11 C -0.023678 0.350388 -0.037767 0.004807 0.002249 0.004307 12 C 0.354552 -0.027705 0.003046 0.000634 -0.000008 0.000125 13 H 0.492337 -0.003054 -0.000042 -0.000000 0.000000 0.000008 14 H -0.003054 0.457149 -0.008216 0.013107 0.000073 -0.000085 15 N -0.000042 -0.008216 6.250820 0.241473 0.219432 -0.005508 16 O -0.000000 0.013107 0.241473 8.116359 -0.062856 0.000146 17 O 0.000000 0.000073 0.219432 -0.062856 8.164474 0.014665 18 H 0.000008 -0.000085 -0.005508 0.000146 0.014665 0.448709 19 H -0.000116 0.000009 -0.000043 0.000000 -0.000003 -0.003211 20 H 0.000006 0.000000 -0.000000 0.000000 0.000000 0.000015 21 H -0.000005 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000005 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 1 C 0.000961 0.363865 0.360227 0.360227 2 C -0.007230 -0.027493 -0.021651 -0.021651 3 C 0.000032 0.003640 -0.001316 -0.001316 4 H 0.000006 -0.000126 -0.000041 -0.000041 5 H -0.000005 -0.000041 0.000159 0.000999 6 H -0.000005 -0.000041 0.000999 0.000159 7 C -0.041287 -0.011684 0.001130 0.001130 8 C 0.353631 0.005927 -0.000060 -0.000060 9 C -0.021967 0.000385 -0.000010 -0.000010 10 C 0.002291 -0.000012 0.000001 0.000001 11 C 0.000231 0.000003 0.000002 0.000002 12 C 0.003991 -0.000119 -0.000088 -0.000088 13 H -0.000116 0.000006 -0.000005 -0.000005 14 H 0.000009 0.000000 -0.000000 -0.000000 15 N -0.000043 -0.000000 -0.000000 -0.000000 16 O 0.000000 0.000000 0.000000 0.000000 17 O -0.000003 0.000000 -0.000000 -0.000000 18 H -0.003211 0.000015 -0.000000 -0.000000 19 H 0.491881 0.010177 -0.000138 -0.000138 20 H 0.010177 0.484815 -0.020645 -0.020645 21 H -0.000138 -0.020645 0.448424 -0.015726 22 H -0.000138 -0.020645 -0.015726 0.448424 Mulliken charges: 1 1 C -0.521181 2 C 0.174784 3 C -0.521125 4 H 0.211124 5 H 0.248752 6 H 0.248752 7 C 0.121232 8 C -0.155560 9 C -0.134067 10 C 0.332281 11 C -0.140744 12 C -0.152302 13 H 0.210568 14 H 0.238199 15 N 0.220723 16 O -0.252166 17 O -0.294856 18 H 0.245203 19 H 0.210934 20 H 0.211973 21 H 0.248738 22 H 0.248738 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.188268 2 C 0.174784 3 C 0.187504 7 C 0.121232 8 C 0.055373 9 C 0.111136 10 C 0.332281 11 C 0.097455 12 C 0.058267 15 N 0.220723 16 O -0.252166 17 O -0.294856 Electronic spatial extent (au): = 2787.8685 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6761 Y= 12.5341 Z= 0.0000 Tot= 12.5523 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6941 YY= -36.8347 ZZ= -67.1153 XY= -2.0587 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1461 YY= 15.7133 ZZ= -14.5673 XY= -2.0587 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3021 YYY= 194.8602 ZZZ= 0.0000 XYY= 8.6271 XXY= 18.3918 XXZ= 0.0000 XZZ= 0.2312 YZZ= -2.0324 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -507.2529 YYYY= -2442.4149 ZZZZ= -74.4788 XXXY= -16.5175 XXXZ= 0.0000 YYYX= -41.0705 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -507.5506 XXZZ= -111.1108 YYZZ= -439.0670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.0490 N-N= 6.329930346524D+02 E-N=-2.538648112570D+03 KE= 5.472396884921D+02 Symmetry A' KE= 5.282299855541D+02 Symmetry A" KE= 1.900970293799D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.350397 29.033640 2 O -19.313828 29.039937 3 O -14.700721 21.970323 4 O -10.498629 15.891780 5 O -10.453247 15.885350 6 O -10.426479 15.883712 7 O -10.411570 15.882551 8 O -10.410043 15.882516 9 O -10.400473 15.882662 10 O -10.398104 15.882635 11 O -10.386907 15.881441 12 O -10.386669 15.881387 13 O -1.295760 2.499397 14 O -1.086485 2.635013 15 O -1.059467 1.545677 16 O -1.011015 1.533323 17 O -0.955729 1.739163 18 O -0.943514 1.567228 19 O -0.901707 1.383967 20 O -0.871001 1.972626 21 O -0.805488 1.502989 22 O -0.791147 1.830381 23 O -0.744558 1.343625 24 O -0.699685 1.716761 25 O -0.666023 1.462006 26 O -0.662585 1.749601 27 O -0.643566 1.322404 28 O -0.637887 0.926916 29 O -0.624270 1.170203 30 O -0.624083 1.653600 31 O -0.616834 2.092613 32 O -0.594855 1.542680 33 O -0.593642 1.035743 34 O -0.591740 1.420645 35 O -0.570893 1.255129 36 O -0.556489 1.088421 37 O -0.553864 1.442990 38 O -0.534700 1.438732 39 O -0.469104 1.278318 40 O -0.445759 1.143947 41 O -0.443938 2.459090 42 O -0.414756 2.377907 43 O -0.405732 2.490818 44 V -0.325004 1.423687 45 V -0.250674 2.317031 46 V -0.203840 1.382475 47 V -0.164985 1.839732 48 V -0.113500 2.493078 49 V -0.081681 1.722098 50 V -0.056864 1.109117 51 V -0.055141 1.065802 52 V -0.042519 1.748467 53 V -0.036534 1.583538 54 V -0.024491 1.333491 55 V -0.012979 2.170624 56 V -0.001449 1.060508 57 V 0.006738 0.938820 58 V 0.017526 2.257238 59 V 0.020530 1.419565 60 V 0.034885 1.674711 61 V 0.044282 1.500154 62 V 0.059935 1.792546 63 V 0.080490 2.473155 64 V 0.112002 1.321653 65 V 0.150614 1.801231 66 V 0.154579 2.200765 67 V 0.182302 2.550541 68 V 0.189127 1.953728 69 V 0.291712 2.008211 70 V 0.308189 2.038374 71 V 0.309909 1.947763 72 V 0.325413 2.359763 73 V 0.346744 1.816637 74 V 0.348274 1.957679 75 V 0.350123 2.307680 76 V 0.353521 1.994139 77 V 0.359076 2.025456 78 V 0.384074 2.122823 79 V 0.402969 2.282547 80 V 0.406660 2.557340 81 V 0.427946 2.028893 82 V 0.437177 2.038026 83 V 0.440639 1.871704 84 V 0.444034 2.147300 85 V 0.495233 2.670578 86 V 0.502852 2.056712 87 V 0.508981 2.081695 88 V 0.529898 2.192434 89 V 0.552621 2.474172 90 V 0.567388 1.909480 91 V 0.580273 2.380048 92 V 0.589655 2.324185 93 V 0.630379 2.525603 94 V 0.631622 2.533097 95 V 0.648800 2.635064 96 V 0.667485 2.504231 97 V 0.687594 2.584718 98 V 0.690638 2.450590 99 V 0.702457 2.479006 100 V 0.723226 2.513059 101 V 0.737189 2.431289 102 V 0.744605 2.461954 103 V 0.755606 2.488773 104 V 0.767396 2.488852 105 V 0.778341 2.470495 106 V 0.809911 2.481101 107 V 0.810283 3.455234 108 V 0.811710 2.581645 109 V 0.820226 2.568514 110 V 0.832199 2.659298 111 V 0.844996 2.645174 112 V 0.866267 3.171229 113 V 0.902685 2.552397 114 V 0.917459 2.528422 115 V 0.948976 2.410468 116 V 0.978977 2.258200 117 V 0.982886 2.487291 118 V 1.006074 3.121760 119 V 1.044939 2.387832 120 V 1.097608 2.451588 121 V 1.124885 2.598662 122 V 1.141905 2.468674 123 V 1.144405 2.424002 124 V 1.167340 2.803164 125 V 1.184690 2.649077 126 V 1.211555 2.583624 127 V 1.243825 2.600945 128 V 1.245648 2.519216 129 V 1.246082 2.596713 130 V 1.258807 2.682069 131 V 1.282665 2.644590 132 V 1.299651 2.707461 133 V 1.305793 2.678568 134 V 1.335906 2.775753 135 V 1.434649 2.979124 136 V 1.483521 3.118087 137 V 1.500207 3.289247 138 V 1.556725 2.854384 139 V 1.559031 3.048907 140 V 1.567342 3.135808 141 V 1.585668 2.859980 142 V 1.611915 3.195133 143 V 1.616919 3.218577 144 V 1.643910 3.178926 145 V 1.690541 2.841759 146 V 1.694454 3.229763 147 V 1.717164 3.192176 148 V 1.727461 2.971060 149 V 1.748242 3.213106 150 V 1.769748 3.296126 151 V 1.797311 3.468201 152 V 1.811597 3.334840 153 V 1.816281 3.208834 154 V 1.832041 3.274939 155 V 1.859517 3.411904 156 V 1.866336 3.439093 157 V 1.906842 3.507967 158 V 1.919891 3.307543 159 V 1.955168 3.527711 160 V 1.980446 3.547653 161 V 1.981378 3.351652 162 V 2.025213 3.576725 163 V 2.049641 3.511965 164 V 2.072315 3.513908 165 V 2.097997 3.675465 166 V 2.134705 3.803058 167 V 2.143043 3.596547 168 V 2.159598 3.708427 169 V 2.167230 3.710535 170 V 2.193723 3.952168 171 V 2.234958 3.649423 172 V 2.246264 3.901296 173 V 2.333583 4.212705 174 V 2.346071 4.088149 175 V 2.353143 3.780692 176 V 2.429874 3.880220 177 V 2.436216 4.226428 178 V 2.441546 4.115547 179 V 2.457688 4.247881 180 V 2.554574 4.447674 181 V 2.637952 4.464479 182 V 2.648453 4.599332 183 V 2.660322 4.458892 184 V 2.720446 4.520429 185 V 2.764363 5.087724 186 V 2.820631 4.717322 187 V 2.949084 4.905642 188 V 3.133407 5.152262 189 V 3.415632 9.490606 190 V 3.645688 10.039787 191 V 3.722674 9.934060 192 V 3.800690 10.054021 193 V 3.888376 10.132381 194 V 3.907682 10.135691 195 V 3.967623 10.134914 196 V 4.092850 10.304189 197 V 4.109325 10.110714 198 V 4.127831 10.141474 199 V 4.256614 10.154414 200 V 4.491794 10.389660 Total kinetic energy from orbitals= 5.472396884921D+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: C9H10O2N(+1) Storage needed: 121674 in NPA, 161099 in NBO ( 104854960 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99931 -10.25509 2 C 1 S Val( 2S) 1.12517 -0.47446 3 C 1 S Ryd( 3S) 0.00031 1.10362 4 C 1 S Ryd( 4S) 0.00001 4.03864 5 C 1 px Val( 2p) 1.10361 -0.28214 6 C 1 px Ryd( 3p) 0.00205 0.40303 7 C 1 py Val( 2p) 1.22805 -0.29012 8 C 1 py Ryd( 3p) 0.00233 0.43458 9 C 1 pz Val( 2p) 1.27206 -0.29476 10 C 1 pz Ryd( 3p) 0.00016 0.44626 11 C 1 dxy Ryd( 3d) 0.00097 2.04702 12 C 1 dxz Ryd( 3d) 0.00010 1.55931 13 C 1 dyz Ryd( 3d) 0.00088 1.98733 14 C 1 dx2y2 Ryd( 3d) 0.00034 1.80819 15 C 1 dz2 Ryd( 3d) 0.00079 1.93050 16 C 2 S Cor( 1S) 1.99927 -10.37315 17 C 2 S Val( 2S) 1.01154 -0.48643 18 C 2 S Ryd( 3S) 0.00047 0.86184 19 C 2 S Ryd( 4S) 0.00001 3.91502 20 C 2 px Val( 2p) 1.04768 -0.28860 21 C 2 px Ryd( 3p) 0.00454 0.84579 22 C 2 py Val( 2p) 1.01852 -0.27805 23 C 2 py Ryd( 3p) 0.00150 0.60684 24 C 2 pz Val( 2p) 0.50389 -0.33046 25 C 2 pz Ryd( 3p) 0.00093 0.45027 26 C 2 dxy Ryd( 3d) 0.00092 2.08079 27 C 2 dxz Ryd( 3d) 0.00042 1.62386 28 C 2 dyz Ryd( 3d) 0.00070 1.61086 29 C 2 dx2y2 Ryd( 3d) 0.00109 2.04769 30 C 2 dz2 Ryd( 3d) 0.00034 1.96808 31 C 3 S Cor( 1S) 1.99931 -10.25532 32 C 3 S Val( 2S) 1.12511 -0.47466 33 C 3 S Ryd( 3S) 0.00031 1.10342 34 C 3 S Ryd( 4S) 0.00001 4.03834 35 C 3 px Val( 2p) 1.10354 -0.28236 36 C 3 px Ryd( 3p) 0.00204 0.40276 37 C 3 py Val( 2p) 1.22795 -0.29035 38 C 3 py Ryd( 3p) 0.00232 0.43434 39 C 3 pz Val( 2p) 1.27220 -0.29501 40 C 3 pz Ryd( 3p) 0.00016 0.44595 41 C 3 dxy Ryd( 3d) 0.00097 2.04687 42 C 3 dxz Ryd( 3d) 0.00010 1.55909 43 C 3 dyz Ryd( 3d) 0.00088 1.98709 44 C 3 dx2y2 Ryd( 3d) 0.00034 1.80797 45 C 3 dz2 Ryd( 3d) 0.00079 1.93024 46 H 4 S Val( 1S) 0.74256 -0.08454 47 H 4 S Ryd( 2S) 0.00057 0.58182 48 H 5 S Val( 1S) 0.69508 -0.07937 49 H 5 S Ryd( 2S) 0.00053 0.47041 50 H 6 S Val( 1S) 0.69508 -0.07937 51 H 6 S Ryd( 2S) 0.00053 0.47041 52 C 7 S Cor( 1S) 1.99896 -10.28237 53 C 7 S Val( 2S) 0.91289 -0.38349 54 C 7 S Ryd( 3S) 0.00045 0.80838 55 C 7 S Ryd( 4S) 0.00005 4.01882 56 C 7 px Val( 2p) 1.10896 -0.27360 57 C 7 px Ryd( 3p) 0.00566 0.90757 58 C 7 py Val( 2p) 1.06262 -0.27990 59 C 7 py Ryd( 3p) 0.00433 0.95731 60 C 7 pz Val( 2p) 1.03821 -0.31885 61 C 7 pz Ryd( 3p) 0.00018 0.49409 62 C 7 dxy Ryd( 3d) 0.00075 2.26828 63 C 7 dxz Ryd( 3d) 0.00067 1.70066 64 C 7 dyz Ryd( 3d) 0.00015 1.65850 65 C 7 dx2y2 Ryd( 3d) 0.00084 2.18296 66 C 7 dz2 Ryd( 3d) 0.00037 2.09377 67 C 8 S Cor( 1S) 1.99907 -10.26667 68 C 8 S Val( 2S) 0.97515 -0.38555 69 C 8 S Ryd( 3S) 0.00052 0.97139 70 C 8 S Ryd( 4S) 0.00004 3.89669 71 C 8 px Val( 2p) 1.15634 -0.24951 72 C 8 px Ryd( 3p) 0.00453 0.85855 73 C 8 py Val( 2p) 1.08755 -0.24767 74 C 8 py Ryd( 3p) 0.00386 0.68397 75 C 8 pz Val( 2p) 0.89999 -0.30416 76 C 8 pz Ryd( 3p) 0.00046 0.44210 77 C 8 dxy Ryd( 3d) 0.00089 2.15244 78 C 8 dxz Ryd( 3d) 0.00032 1.63183 79 C 8 dyz Ryd( 3d) 0.00050 1.68224 80 C 8 dx2y2 Ryd( 3d) 0.00065 2.21239 81 C 8 dz2 Ryd( 3d) 0.00046 2.09884 82 C 9 S Cor( 1S) 1.99906 -10.25747 83 C 9 S Val( 2S) 0.99115 -0.38583 84 C 9 S Ryd( 3S) 0.00080 0.97335 85 C 9 S Ryd( 4S) 0.00003 3.90847 86 C 9 px Val( 2p) 1.18328 -0.25185 87 C 9 px Ryd( 3p) 0.00552 0.83417 88 C 9 py Val( 2p) 1.08247 -0.23643 89 C 9 py Ryd( 3p) 0.00506 0.67285 90 C 9 pz Val( 2p) 0.92059 -0.29323 91 C 9 pz Ryd( 3p) 0.00039 0.45125 92 C 9 dxy Ryd( 3d) 0.00084 2.17330 93 C 9 dxz Ryd( 3d) 0.00043 1.64078 94 C 9 dyz Ryd( 3d) 0.00039 1.69422 95 C 9 dx2y2 Ryd( 3d) 0.00061 2.20396 96 C 9 dz2 Ryd( 3d) 0.00045 2.10670 97 C 10 S Cor( 1S) 1.99876 -10.32285 98 C 10 S Val( 2S) 0.91380 -0.39040 99 C 10 S Ryd( 3S) 0.00091 0.80329 100 C 10 S Ryd( 4S) 0.00005 3.96876 101 C 10 px Val( 2p) 1.08982 -0.25694 102 C 10 px Ryd( 3p) 0.00692 0.86558 103 C 10 py Val( 2p) 0.86179 -0.25410 104 C 10 py Ryd( 3p) 0.00549 0.79856 105 C 10 pz Val( 2p) 0.94392 -0.31505 106 C 10 pz Ryd( 3p) 0.00037 0.48759 107 C 10 dxy Ryd( 3d) 0.00074 2.26283 108 C 10 dxz Ryd( 3d) 0.00065 1.69519 109 C 10 dyz Ryd( 3d) 0.00058 1.67314 110 C 10 dx2y2 Ryd( 3d) 0.00152 2.17039 111 C 10 dz2 Ryd( 3d) 0.00049 2.10850 112 C 11 S Cor( 1S) 1.99906 -10.25994 113 C 11 S Val( 2S) 0.98907 -0.38755 114 C 11 S Ryd( 3S) 0.00077 0.97210 115 C 11 S Ryd( 4S) 0.00003 3.90497 116 C 11 px Val( 2p) 1.18068 -0.25435 117 C 11 px Ryd( 3p) 0.00535 0.83044 118 C 11 py Val( 2p) 1.08476 -0.24072 119 C 11 py Ryd( 3p) 0.00497 0.66935 120 C 11 pz Val( 2p) 0.93440 -0.29671 121 C 11 pz Ryd( 3p) 0.00048 0.44888 122 C 11 dxy Ryd( 3d) 0.00085 2.17354 123 C 11 dxz Ryd( 3d) 0.00043 1.63881 124 C 11 dyz Ryd( 3d) 0.00038 1.69145 125 C 11 dx2y2 Ryd( 3d) 0.00060 2.20269 126 C 11 dz2 Ryd( 3d) 0.00046 2.10544 127 C 12 S Cor( 1S) 1.99907 -10.26811 128 C 12 S Val( 2S) 0.97441 -0.38646 129 C 12 S Ryd( 3S) 0.00053 0.97760 130 C 12 S Ryd( 4S) 0.00004 3.88698 131 C 12 px Val( 2p) 1.15717 -0.25084 132 C 12 px Ryd( 3p) 0.00454 0.85645 133 C 12 py Val( 2p) 1.08603 -0.24873 134 C 12 py Ryd( 3p) 0.00387 0.68265 135 C 12 pz Val( 2p) 0.89902 -0.30523 136 C 12 pz Ryd( 3p) 0.00043 0.44073 137 C 12 dxy Ryd( 3d) 0.00089 2.15124 138 C 12 dxz Ryd( 3d) 0.00032 1.63064 139 C 12 dyz Ryd( 3d) 0.00050 1.68112 140 C 12 dx2y2 Ryd( 3d) 0.00064 2.21072 141 C 12 dz2 Ryd( 3d) 0.00046 2.09649 142 H 13 S Val( 1S) 0.73516 -0.08219 143 H 13 S Ryd( 2S) 0.00068 0.48651 144 H 14 S Val( 1S) 0.69796 -0.04881 145 H 14 S Ryd( 2S) 0.00133 0.42876 146 N 15 S Cor( 1S) 1.99950 -14.58208 147 N 15 S Val( 2S) 1.22584 -0.74682 148 N 15 S Ryd( 3S) 0.00330 1.18774 149 N 15 S Ryd( 4S) 0.00018 3.54696 150 N 15 px Val( 2p) 1.01270 -0.40224 151 N 15 px Ryd( 3p) 0.01304 0.98195 152 N 15 py Val( 2p) 1.14901 -0.41667 153 N 15 py Ryd( 3p) 0.00919 0.79564 154 N 15 pz Val( 2p) 1.19105 -0.44392 155 N 15 pz Ryd( 3p) 0.00131 0.60442 156 N 15 dxy Ryd( 3d) 0.00302 2.25000 157 N 15 dxz Ryd( 3d) 0.00401 1.75948 158 N 15 dyz Ryd( 3d) 0.00061 1.68334 159 N 15 dx2y2 Ryd( 3d) 0.00434 2.20328 160 N 15 dz2 Ryd( 3d) 0.00056 2.12030 161 O 16 S Cor( 1S) 1.99984 -19.14055 162 O 16 S Val( 2S) 1.76522 -1.06374 163 O 16 S Ryd( 3S) 0.00246 1.29204 164 O 16 S Ryd( 4S) 0.00008 3.14327 165 O 16 px Val( 2p) 1.40499 -0.41589 166 O 16 px Ryd( 3p) 0.00113 0.92827 167 O 16 py Val( 2p) 1.71398 -0.43018 168 O 16 py Ryd( 3p) 0.00200 0.93171 169 O 16 pz Val( 2p) 1.34346 -0.41706 170 O 16 pz Ryd( 3p) 0.00159 0.81923 171 O 16 dxy Ryd( 3d) 0.00144 2.39970 172 O 16 dxz Ryd( 3d) 0.00201 1.85497 173 O 16 dyz Ryd( 3d) 0.00109 1.71808 174 O 16 dx2y2 Ryd( 3d) 0.00203 2.19701 175 O 16 dz2 Ryd( 3d) 0.00040 1.93394 176 O 17 S Cor( 1S) 1.99994 -19.15328 177 O 17 S Val( 2S) 1.88897 -1.06326 178 O 17 S Ryd( 3S) 0.00250 1.22769 179 O 17 S Ryd( 4S) 0.00004 3.26846 180 O 17 px Val( 2p) 1.27719 -0.35987 181 O 17 px Ryd( 3p) 0.00076 0.91447 182 O 17 py Val( 2p) 1.69365 -0.38471 183 O 17 py Ryd( 3p) 0.00084 0.93716 184 O 17 pz Val( 2p) 1.46354 -0.38076 185 O 17 pz Ryd( 3p) 0.00067 0.84510 186 O 17 dxy Ryd( 3d) 0.00124 2.28337 187 O 17 dxz Ryd( 3d) 0.00086 1.80279 188 O 17 dyz Ryd( 3d) 0.00050 1.73348 189 O 17 dx2y2 Ryd( 3d) 0.00100 2.10330 190 O 17 dz2 Ryd( 3d) 0.00038 1.89792 191 H 18 S Val( 1S) 0.69156 -0.03986 192 H 18 S Ryd( 2S) 0.00153 0.43769 193 H 19 S Val( 1S) 0.73522 -0.08078 194 H 19 S Ryd( 2S) 0.00068 0.48791 195 H 20 S Val( 1S) 0.74197 -0.08378 196 H 20 S Ryd( 2S) 0.00057 0.58237 197 H 21 S Val( 1S) 0.69504 -0.07919 198 H 21 S Ryd( 2S) 0.00052 0.47065 199 H 22 S Val( 1S) 0.69504 -0.07919 200 H 22 S Ryd( 2S) 0.00052 0.47065 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.73612 1.99931 4.72888 0.00793 6.73612 C 2 0.40817 1.99927 3.58164 0.01092 5.59183 C 3 -0.73602 1.99931 4.72880 0.00792 6.73602 H 4 0.25687 0.00000 0.74256 0.00057 0.74313 H 5 0.30439 0.00000 0.69508 0.00053 0.69561 H 6 0.30439 0.00000 0.69508 0.00053 0.69561 C 7 -0.13508 1.99896 4.12267 0.01346 6.13508 C 8 -0.13032 1.99907 4.11902 0.01222 6.13032 C 9 -0.19108 1.99906 4.17749 0.01453 6.19108 C 10 0.17420 1.99876 3.80932 0.01771 5.82580 C 11 -0.20228 1.99906 4.18890 0.01432 6.20228 C 12 -0.12790 1.99907 4.11662 0.01221 6.12790 H 13 0.26416 0.00000 0.73516 0.00068 0.73584 H 14 0.30071 0.00000 0.69796 0.00133 0.69929 N 15 0.38235 1.99950 4.57860 0.03955 6.61765 O 16 -0.24171 1.99984 6.22765 0.01422 8.24171 O 17 -0.33208 1.99994 6.32335 0.00878 8.33208 H 18 0.30691 0.00000 0.69156 0.00153 0.69309 H 19 0.26411 0.00000 0.73522 0.00068 0.73589 H 20 0.25746 0.00000 0.74197 0.00057 0.74254 H 21 0.30443 0.00000 0.69504 0.00052 0.69557 H 22 0.30443 0.00000 0.69504 0.00052 0.69557 ======================================================================= * Total * 1.00000 23.99114 61.82763 0.18123 86.00000 Natural Population -------------------------------------------------------- Core 23.99114 ( 99.9631% of 24) Valence 61.82763 ( 99.7220% of 62) Natural Minimal Basis 85.81877 ( 99.7893% of 86) Natural Rydberg Basis 0.18123 ( 0.2107% of 86) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.60) C 2 [core]2S( 1.01)2p( 2.57)3p( 0.01) C 3 [core]2S( 1.13)2p( 3.60) H 4 1S( 0.74) H 5 1S( 0.70) H 6 1S( 0.70) C 7 [core]2S( 0.91)2p( 3.21)3p( 0.01) C 8 [core]2S( 0.98)2p( 3.14)3p( 0.01) C 9 [core]2S( 0.99)2p( 3.19)3p( 0.01) C 10 [core]2S( 0.91)2p( 2.90)3p( 0.01) C 11 [core]2S( 0.99)2p( 3.20)3p( 0.01) C 12 [core]2S( 0.97)2p( 3.14)3p( 0.01) H 13 1S( 0.74) H 14 1S( 0.70) N 15 [core]2S( 1.23)2p( 3.35)3p( 0.02)3d( 0.01) O 16 [core]2S( 1.77)2p( 4.46)3d( 0.01) O 17 [core]2S( 1.89)2p( 4.43) H 18 1S( 0.69) H 19 1S( 0.74) H 20 1S( 0.74) H 21 1S( 0.70) H 22 1S( 0.70) 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 81.16816 4.83184 12 24 0 7 6 6 0.48 2(2) 1.90 81.16816 4.83184 12 24 0 7 6 6 0.48 3(1) 1.80 81.63815 4.36185 12 23 0 8 4 5 0.48 4(2) 1.80 81.63815 4.36185 12 23 0 8 4 5 0.48 5(1) 1.70 81.63815 4.36185 12 23 0 8 4 5 0.48 6(2) 1.70 81.63815 4.36185 12 23 0 8 4 5 0.48 7(1) 1.60 82.98150 3.01850 12 25 0 6 2 5 0.46 8(2) 1.60 82.71710 3.28290 12 25 0 6 2 5 0.60 9(3) 1.60 82.98150 3.01850 12 25 0 6 2 5 0.46 10(1) 1.50 83.40345 2.59655 12 26 0 5 1 5 0.48 11(2) 1.50 83.40612 2.59388 12 26 0 5 1 5 0.48 12(3) 1.50 82.98150 3.01850 12 25 0 6 2 5 0.46 13(4) 1.50 82.71710 3.28290 12 25 0 6 2 5 0.60 14(5) 1.50 82.98150 3.01850 12 25 0 6 2 5 0.46 15(6) 1.50 82.71710 3.28290 12 25 0 6 2 5 0.60 16(7) 1.50 82.98150 3.01850 12 25 0 6 2 5 0.46 17(8) 1.50 82.71710 3.28290 12 25 0 6 2 5 0.60 18(9) 1.50 82.98150 3.01850 12 25 0 6 2 5 0.46 19(1) 1.50 83.40612 2.59388 12 26 0 5 1 5 0.48 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 10 -------------------------------------------------------- Core 23.99114 ( 99.963% of 24) Valence Lewis 59.41498 ( 95.831% of 62) ================== ============================ Total Lewis 83.40612 ( 96.984% of 86) ----------------------------------------------------- Valence non-Lewis 2.46735 ( 2.869% of 86) Rydberg non-Lewis 0.12653 ( 0.147% of 86) ================== ============================ Total non-Lewis 2.59388 ( 3.016% of 86) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99061) BD ( 1) C 1 - C 2 ( 47.90%) 0.6921* C 1 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.06%) 0.0002 0.4941 -0.0131 0.0003 0.7529 0.0101 -0.4336 -0.0050 0.0000 0.0000 -0.0191 0.0000 -0.0000 0.0105 -0.0115 ( 52.10%) 0.7218* C 2 s( 33.51%)p 1.98( 66.44%)d 0.00( 0.05%) -0.0001 0.5789 -0.0001 0.0000 -0.7068 0.0069 0.4058 0.0067 0.0000 0.0000 -0.0162 0.0000 0.0000 0.0102 -0.0102 2. (1.98618) BD ( 1) C 1 - H 20 ( 62.87%) 0.7929* C 1 s( 25.50%)p 2.92( 74.44%)d 0.00( 0.06%) -0.0000 0.5050 0.0025 -0.0001 -0.6543 -0.0116 -0.5619 0.0231 -0.0000 0.0000 0.0206 -0.0000 -0.0000 -0.0002 -0.0119 ( 37.13%) 0.6093* H 20 s(100.00%) 1.0000 0.0000 3. (1.95215) BD ( 1) C 1 - H 21 ( 64.55%) 0.8034* C 1 s( 25.02%)p 3.00( 74.93%)d 0.00( 0.06%) -0.0001 0.5002 0.0034 -0.0001 -0.0410 -0.0182 0.4976 0.0032 0.7068 -0.0056 0.0006 0.0037 0.0180 -0.0066 0.0136 ( 35.45%) 0.5954* H 21 s(100.00%) 1.0000 0.0005 4. (1.95215) BD ( 1) C 1 - H 22 ( 64.55%) 0.8034* C 1 s( 25.02%)p 3.00( 74.93%)d 0.00( 0.06%) -0.0001 0.5002 0.0034 -0.0001 -0.0410 -0.0182 0.4976 0.0032 -0.7068 0.0056 0.0006 -0.0037 -0.0180 -0.0066 0.0136 ( 35.45%) 0.5954* H 22 s(100.00%) 1.0000 0.0005 5. (1.99063) BD ( 1) C 2 - C 3 ( 52.08%) 0.7217* C 2 s( 33.49%)p 1.98( 66.46%)d 0.00( 0.05%) -0.0001 0.5787 -0.0002 0.0000 0.7069 -0.0069 0.4059 0.0068 0.0000 0.0000 0.0162 0.0000 0.0000 0.0102 -0.0102 ( 47.92%) 0.6922* C 3 s( 24.44%)p 3.09( 75.50%)d 0.00( 0.06%) 0.0002 0.4942 -0.0131 0.0003 -0.7529 -0.0101 -0.4336 -0.0050 0.0000 -0.0000 0.0191 -0.0000 0.0000 0.0105 -0.0115 6. (1.98275) BD ( 1) C 2 - C 7 ( 49.43%) 0.7031* C 2 s( 32.95%)p 2.03( 66.99%)d 0.00( 0.05%) 0.0000 0.5740 -0.0006 0.0001 0.0001 -0.0000 -0.8185 0.0043 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0209 -0.0103 ( 50.57%) 0.7111* C 7 s( 29.74%)p 2.36( 70.21%)d 0.00( 0.04%) -0.0001 0.5454 0.0012 -0.0023 0.0002 -0.0001 0.8378 -0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0108 7. (1.98618) BD ( 1) C 3 - H 4 ( 62.84%) 0.7927* C 3 s( 25.49%)p 2.92( 74.45%)d 0.00( 0.06%) -0.0000 0.5049 0.0025 -0.0001 0.6543 0.0117 -0.5619 0.0231 -0.0000 -0.0000 -0.0206 0.0000 0.0000 -0.0002 -0.0119 ( 37.16%) 0.6096* H 4 s(100.00%) 1.0000 0.0000 8. (1.95225) BD ( 1) C 3 - H 5 ( 64.55%) 0.8034* C 3 s( 25.02%)p 2.99( 74.92%)d 0.00( 0.06%) -0.0001 0.5002 0.0034 -0.0001 0.0411 0.0181 0.4975 0.0033 -0.7068 0.0056 -0.0006 0.0037 -0.0180 -0.0066 0.0136 ( 35.45%) 0.5954* H 5 s(100.00%) 1.0000 0.0005 9. (1.95225) BD ( 1) C 3 - H 6 ( 64.55%) 0.8034* C 3 s( 25.02%)p 2.99( 74.92%)d 0.00( 0.06%) -0.0001 0.5002 0.0034 -0.0001 0.0411 0.0181 0.4975 0.0033 0.7068 -0.0056 -0.0006 -0.0037 0.0180 -0.0066 0.0136 ( 35.45%) 0.5954* H 6 s(100.00%) 1.0000 0.0005 10. (1.98011) BD ( 1) C 7 - C 8 ( 51.75%) 0.7194* C 7 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0002 0.5927 -0.0013 0.0011 -0.7068 -0.0067 -0.3855 0.0047 0.0000 0.0000 0.0145 0.0000 0.0000 0.0081 -0.0114 ( 48.25%) 0.6946* C 8 s( 33.65%)p 1.97( 66.30%)d 0.00( 0.05%) -0.0000 0.5800 -0.0073 0.0015 0.6976 -0.0018 0.4195 0.0194 0.0000 0.0000 0.0154 0.0000 0.0000 0.0100 -0.0127 11. (1.52394) BD ( 2) C 7 - C 8 ( 56.22%) 0.7498* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0021 0.0000 -0.0108 -0.0024 0.0000 0.0000 ( 43.78%) 0.6617* C 8 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 0.9997 0.0073 0.0000 0.0214 0.0002 0.0000 0.0000 12. (1.98009) BD ( 1) C 7 - C 12 ( 51.69%) 0.7190* C 7 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0002 0.5923 -0.0015 0.0011 0.7070 0.0067 -0.3857 0.0046 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0082 -0.0114 ( 48.31%) 0.6950* C 12 s( 33.71%)p 1.97( 66.24%)d 0.00( 0.05%) -0.0000 0.5805 -0.0069 0.0015 -0.6973 0.0021 0.4192 0.0193 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0099 -0.0127 13. (1.97688) BD ( 1) C 8 - C 9 ( 50.36%) 0.7096* C 8 s( 34.93%)p 1.86( 65.03%)d 0.00( 0.04%) -0.0000 0.5909 -0.0079 0.0005 -0.0066 -0.0335 -0.8056 -0.0098 0.0000 0.0000 -0.0042 0.0000 0.0000 -0.0165 -0.0113 ( 49.64%) 0.7046* C 9 s( 34.64%)p 1.89( 65.32%)d 0.00( 0.04%) -0.0002 0.5884 -0.0114 -0.0001 0.0014 -0.0351 0.8074 0.0128 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0165 -0.0114 14. (1.97880) BD ( 1) C 8 - H 19 ( 63.24%) 0.7952* C 8 s( 31.36%)p 2.19( 68.59%)d 0.00( 0.05%) 0.0003 -0.5599 -0.0112 0.0015 0.7153 -0.0027 -0.4167 0.0236 0.0000 0.0000 0.0170 0.0000 0.0000 -0.0088 0.0123 ( 36.76%) 0.6063* H 19 s(100.00%) -1.0000 -0.0015 15. (1.98150) BD ( 1) C 9 - C 10 ( 48.73%) 0.6981* C 9 s( 33.45%)p 1.99( 66.50%)d 0.00( 0.05%) 0.0000 0.5783 -0.0091 0.0011 0.6969 -0.0063 -0.4225 -0.0283 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0103 -0.0127 ( 51.27%) 0.7160* C 10 s( 37.44%)p 1.67( 62.52%)d 0.00( 0.04%) -0.0002 0.6119 0.0005 0.0013 -0.7062 -0.0071 0.3551 -0.0197 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0095 -0.0100 16. (1.54584) BD ( 2) C 9 - C 10 ( 49.06%) 0.7005* C 9 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0028 0.0000 0.0233 0.0050 0.0000 0.0000 ( 50.94%) 0.7137* C 10 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 0.9999 -0.0052 0.0000 -0.0106 0.0122 0.0000 0.0000 17. (1.97935) BD ( 1) C 9 - H 18 ( 65.43%) 0.8089* C 9 s( 31.89%)p 2.13( 68.07%)d 0.00( 0.04%) 0.0003 -0.5645 -0.0147 0.0009 0.7160 -0.0140 0.4096 -0.0094 0.0000 0.0000 -0.0156 0.0000 0.0000 -0.0082 0.0118 ( 34.57%) 0.5879* H 18 s(100.00%) -1.0000 -0.0034 18. (1.98001) BD ( 1) C 10 - C 11 ( 51.15%) 0.7152* C 10 s( 37.60%)p 1.66( 62.36%)d 0.00( 0.04%) -0.0003 0.6132 0.0008 0.0011 0.7077 0.0067 0.3498 -0.0177 0.0000 0.0000 0.0137 0.0000 0.0000 0.0098 -0.0103 ( 48.85%) 0.6989* C 11 s( 33.46%)p 1.99( 66.49%)d 0.00( 0.05%) 0.0000 0.5784 -0.0087 0.0011 -0.6960 0.0061 -0.4240 -0.0278 0.0000 0.0000 0.0159 0.0000 0.0000 0.0100 -0.0127 19. (1.98774) BD ( 1) C 10 - N 15 ( 38.40%) 0.6197* C 10 s( 24.85%)p 3.02( 75.01%)d 0.01( 0.14%) -0.0001 0.4983 -0.0114 -0.0037 -0.0037 -0.0050 -0.8661 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0324 -0.0180 ( 61.60%) 0.7849* N 15 s( 37.80%)p 1.64( 62.13%)d 0.00( 0.06%) 0.0001 0.6143 0.0254 -0.0017 -0.0129 -0.0059 0.7876 -0.0279 0.0000 0.0000 0.0025 0.0000 0.0000 -0.0232 -0.0082 20. (1.97635) BD ( 1) C 11 - C 12 ( 49.75%) 0.7053* C 11 s( 34.83%)p 1.87( 65.12%)d 0.00( 0.04%) -0.0002 0.5901 -0.0112 0.0000 -0.0009 0.0346 0.8062 0.0125 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0163 -0.0115 ( 50.25%) 0.7089* C 12 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) -0.0000 0.5906 -0.0084 0.0003 0.0070 0.0333 -0.8059 -0.0100 0.0000 0.0000 0.0041 0.0000 0.0000 -0.0165 -0.0113 21. (1.61526) BD ( 2) C 11 - C 12 ( 51.27%) 0.7160* C 11 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 0.9997 -0.0017 0.0000 -0.0147 0.0171 0.0000 0.0000 ( 48.73%) 0.6981* C 12 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 0.9998 -0.0040 0.0000 -0.0111 -0.0183 0.0000 0.0000 22. (1.97993) BD ( 1) C 11 - H 14 ( 65.11%) 0.8069* C 11 s( 31.67%)p 2.16( 68.28%)d 0.00( 0.05%) -0.0003 0.5626 0.0144 -0.0009 0.7169 -0.0123 -0.4106 0.0110 0.0000 0.0000 -0.0159 0.0000 0.0000 0.0082 -0.0119 ( 34.89%) 0.5907* H 14 s(100.00%) 1.0000 0.0030 23. (1.97866) BD ( 1) C 12 - H 13 ( 63.24%) 0.7952* C 12 s( 31.34%)p 2.19( 68.61%)d 0.00( 0.05%) -0.0003 0.5597 0.0114 -0.0013 0.7156 -0.0030 0.4166 -0.0235 0.0000 0.0000 0.0169 0.0000 0.0000 0.0088 -0.0123 ( 36.76%) 0.6063* H 13 s(100.00%) 1.0000 0.0015 24. (1.99461) BD ( 1) N 15 - O 16 ( 48.33%) 0.6952* N 15 s( 32.66%)p 2.06( 67.21%)d 0.00( 0.13%) 0.0001 0.5699 -0.0419 0.0012 0.6928 0.0413 -0.4330 -0.0541 0.0000 0.0000 -0.0271 0.0000 0.0000 0.0187 -0.0157 ( 51.67%) 0.7188* O 16 s( 23.23%)p 3.30( 76.62%)d 0.01( 0.15%) 0.0000 0.4802 -0.0410 0.0020 -0.7591 0.0173 0.4354 -0.0063 0.0000 0.0000 -0.0305 0.0000 0.0000 0.0160 -0.0176 25. (1.98013) BD ( 2) N 15 - O 16 ( 44.54%) 0.6674* N 15 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0104 0.0000 0.0480 -0.0134 0.0000 0.0000 ( 55.46%) 0.7447* O 16 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0160 0.0000 -0.0418 0.0297 0.0000 0.0000 26. (1.98972) BD ( 1) N 15 - O 17 ( 55.93%) 0.7479* N 15 s( 29.37%)p 2.40( 70.56%)d 0.00( 0.07%) -0.0001 0.5419 0.0072 0.0022 -0.7181 -0.0089 -0.4352 -0.0205 0.0000 0.0000 0.0215 0.0000 0.0000 0.0128 -0.0104 ( 44.07%) 0.6639* O 17 s( 9.51%)p 9.49( 90.32%)d 0.02( 0.17%) 0.0000 0.3053 -0.0436 0.0026 0.8106 0.0152 0.4959 0.0052 0.0000 0.0000 0.0327 0.0000 0.0000 0.0161 -0.0197 27. (1.99931) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 28. (1.99927) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 29. (1.99931) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 30. (1.99895) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 31. (1.99907) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 32. (1.99906) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 33. (1.99876) CR ( 1) C 10 s(100.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 34. (1.99906) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 35. (1.99907) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 36. (1.99950) CR ( 1) N 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99984) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 38. (1.99994) CR ( 1) O 17 s(100.00%) 1.0000 0.0001 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 39. (0.50409) LP*( 1) C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0158 0.0000 0.0000 -0.0120 0.0000 0.0000 40. (1.98124) LP ( 1) O 16 s( 76.80%)p 0.30( 23.19%)d 0.00( 0.00%) -0.0003 0.8763 0.0109 -0.0007 0.3970 -0.0023 -0.2726 0.0037 0.0000 0.0000 0.0041 0.0000 0.0000 -0.0005 0.0052 41. (1.86293) LP ( 2) O 16 s( 0.12%)p99.99( 99.77%)d 0.85( 0.10%) -0.0001 0.0343 0.0075 -0.0024 0.5128 0.0050 0.8571 0.0090 0.0000 0.0000 -0.0124 0.0000 0.0000 -0.0298 -0.0027 42. (1.98772) LP ( 1) O 17 s( 90.62%)p 0.10( 9.38%)d 0.00( 0.00%) -0.0001 0.9519 0.0054 -0.0006 -0.2703 -0.0031 -0.1438 -0.0033 0.0000 0.0000 0.0024 0.0000 0.0000 0.0014 0.0008 43. (1.94417) LP ( 2) O 17 s( 0.03%)p99.99( 99.93%)d 1.23( 0.04%) 0.0000 0.0174 -0.0041 0.0013 0.5167 -0.0037 -0.8558 0.0043 -0.0000 -0.0000 -0.0060 -0.0000 -0.0000 0.0189 0.0014 44. (1.46486) LP ( 3) O 17 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0011 0.0000 0.0237 0.0183 0.0000 0.0000 45. (0.00243) RY*( 1) C 1 s( 0.15%)p99.99( 92.87%)d45.15( 6.98%) 0.0000 -0.0006 0.0392 0.0032 -0.0078 -0.5466 -0.0188 -0.7934 0.0000 -0.0000 -0.1475 0.0000 0.0000 -0.2157 0.0384 46. (0.00045) RY*( 2) C 1 s( 14.55%)p 5.81( 84.48%)d 0.07( 0.97%) -0.0000 -0.0201 0.3784 -0.0434 0.0246 -0.7479 -0.0109 0.5336 0.0000 -0.0000 -0.0779 0.0000 0.0000 0.0570 0.0186 47. (0.00019) RY*( 3) C 1 s( 0.00%)p 1.00( 36.05%)d 1.77( 63.95%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0175 0.6002 0.0000 0.5196 -0.6078 0.0000 0.0000 48. (0.00005) RY*( 4) C 1 s( 83.96%)p 0.16( 13.07%)d 0.04( 2.97%) 49. (0.00003) RY*( 5) C 1 s( 0.00%)p 1.00( 63.87%)d 0.57( 36.13%) 50. (0.00002) RY*( 6) C 1 s( 1.62%)p 1.45( 2.35%)d59.21( 96.03%) 51. (0.00000) RY*( 7) C 1 s( 96.43%)p 0.02( 1.96%)d 0.02( 1.60%) 52. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 53. (0.00001) RY*( 9) C 1 s( 1.17%)p 4.11( 4.82%)d80.20( 94.01%) 54. (0.00000) RY*(10) C 1 s( 2.14%)p 0.27( 0.58%)d45.50( 97.29%) 55. (0.00467) RY*( 1) C 2 s( 0.00%)p 1.00( 95.27%)d 0.05( 4.73%) -0.0000 -0.0000 0.0001 -0.0001 -0.0145 -0.9759 0.0000 0.0003 -0.0000 -0.0000 0.2176 -0.0000 -0.0000 -0.0002 -0.0001 56. (0.00163) RY*( 2) C 2 s( 9.54%)p 8.37( 79.84%)d 1.11( 10.63%) 0.0000 -0.0084 0.3086 -0.0085 -0.0000 0.0004 0.0064 0.8935 0.0000 0.0000 0.0004 0.0000 0.0000 -0.3233 0.0419 57. (0.00137) RY*( 3) C 2 s( 0.00%)p 1.00( 56.65%)d 0.77( 43.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.7527 0.0000 -0.0008 0.6584 0.0000 0.0000 58. (0.00042) RY*( 4) C 2 s( 24.91%)p 0.08( 1.97%)d 2.94( 73.12%) -0.0000 -0.0017 0.4990 -0.0097 -0.0000 0.0001 -0.0222 0.1387 0.0000 0.0000 0.0008 0.0000 0.0000 0.8540 -0.0420 59. (0.00042) RY*( 5) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0006 0.0000 1.0000 0.0006 0.0000 0.0000 60. (0.00032) RY*( 6) C 2 s( 63.82%)p 0.28( 18.01%)d 0.28( 18.17%) 0.0000 0.0078 0.7984 0.0258 0.0002 -0.0016 0.0104 -0.4243 -0.0000 -0.0000 -0.0075 -0.0000 -0.0000 -0.3884 0.1753 61. (0.00022) RY*( 7) C 2 s( 0.00%)p 1.00( 4.79%)d19.89( 95.21%) -0.0000 0.0001 0.0057 0.0001 -0.0202 0.2178 0.0001 -0.0038 0.0000 0.0000 0.9757 0.0000 0.0000 -0.0035 0.0009 62. (0.00006) RY*( 8) C 2 s( 0.00%)p 1.00( 43.36%)d 1.31( 56.64%) 63. (0.00001) RY*( 9) C 2 s( 99.93%)p 0.00( 0.04%)d 0.00( 0.03%) 64. (0.00001) RY*(10) C 2 s( 1.83%)p 0.11( 0.19%)d53.44( 97.97%) 65. (0.00242) RY*( 1) C 3 s( 0.15%)p99.99( 92.85%)d45.37( 7.00%) 0.0000 -0.0006 0.0391 0.0032 0.0078 0.5464 -0.0188 -0.7934 0.0000 0.0000 0.1477 -0.0000 0.0000 -0.2161 0.0385 66. (0.00045) RY*( 2) C 3 s( 14.57%)p 5.80( 84.47%)d 0.07( 0.96%) -0.0000 -0.0201 0.3787 -0.0433 -0.0246 0.7478 -0.0108 0.5336 0.0000 0.0000 0.0779 -0.0000 0.0000 0.0567 0.0189 67. (0.00019) RY*( 3) C 3 s( 0.00%)p 1.00( 34.34%)d 1.91( 65.66%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0176 0.5857 -0.0000 -0.5253 -0.6170 -0.0000 0.0000 68. (0.00005) RY*( 4) C 3 s( 83.94%)p 0.16( 13.12%)d 0.04( 2.94%) 69. (0.00003) RY*( 5) C 3 s( 0.00%)p 1.00( 65.62%)d 0.52( 34.38%) 70. (0.00002) RY*( 6) C 3 s( 1.76%)p 1.33( 2.34%)d54.51( 95.90%) 71. (0.00000) RY*( 7) C 3 s( 96.35%)p 0.02( 1.95%)d 0.02( 1.70%) 72. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 73. (0.00001) RY*( 9) C 3 s( 1.11%)p 4.37( 4.83%)d84.96( 94.06%) 74. (0.00000) RY*(10) C 3 s( 2.15%)p 0.27( 0.58%)d45.18( 97.27%) 75. (0.00057) RY*( 1) H 4 s(100.00%) -0.0000 1.0000 76. (0.00053) RY*( 1) H 5 s(100.00%) -0.0005 1.0000 77. (0.00053) RY*( 1) H 6 s(100.00%) -0.0005 1.0000 78. (0.00574) RY*( 1) C 7 s( 0.00%)p 1.00( 96.49%)d 0.04( 3.51%) -0.0000 0.0001 0.0010 -0.0001 -0.0055 0.9823 0.0001 0.0047 0.0000 0.0000 0.1872 0.0000 0.0000 0.0010 0.0001 79. (0.00475) RY*( 2) C 7 s( 3.50%)p25.35( 88.77%)d 2.21( 7.73%) -0.0000 0.0028 0.1871 -0.0037 0.0001 -0.0048 0.0201 0.9419 0.0000 0.0000 -0.0007 0.0000 0.0000 0.2770 0.0245 80. (0.00080) RY*( 3) C 7 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 -0.0328 0.0000 0.9984 0.0448 0.0000 0.0000 81. (0.00029) RY*( 4) C 7 s( 95.01%)p 0.04( 3.35%)d 0.02( 1.64%) 0.0000 0.0029 0.9730 0.0580 0.0001 -0.0001 -0.0056 -0.1829 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0448 0.1202 82. (0.00028) RY*( 5) C 7 s( 0.00%)p 1.00( 56.33%)d 0.78( 43.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 0.7505 0.0000 0.0542 -0.6586 0.0000 0.0000 83. (0.00013) RY*( 6) C 7 s( 0.00%)p 1.00( 3.55%)d27.18( 96.45%) 0.0000 0.0000 0.0001 0.0012 0.0219 -0.1871 -0.0002 0.0027 0.0000 0.0000 0.9820 0.0000 0.0000 -0.0100 0.0001 84. (0.00008) RY*( 7) C 7 s( 3.41%)p 2.16( 7.37%)d26.17( 89.22%) 85. (0.00007) RY*( 8) C 7 s( 0.00%)p 1.00( 43.57%)d 1.30( 56.43%) 86. (0.00005) RY*( 9) C 7 s( 73.52%)p 0.01( 0.56%)d 0.35( 25.92%) 87. (0.00001) RY*(10) C 7 s( 24.60%)p 0.00( 0.00%)d 3.06( 75.40%) 88. (0.00428) RY*( 1) C 8 s( 0.01%)p99.99( 92.69%)d99.99( 7.30%) -0.0000 0.0104 -0.0007 0.0006 0.0235 0.8117 -0.0211 -0.5168 0.0000 0.0000 -0.2365 0.0000 0.0000 0.1283 -0.0243 89. (0.00242) RY*( 2) C 8 s( 0.28%)p99.99( 97.67%)d 7.34( 2.05%) -0.0000 -0.0164 0.0463 0.0195 0.0229 -0.5317 0.0165 -0.8326 -0.0000 -0.0000 0.0629 -0.0000 -0.0000 0.1282 0.0097 90. (0.00097) RY*( 3) C 8 s( 0.00%)p 1.00( 44.77%)d 1.23( 55.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0140 0.6690 0.0000 0.4199 0.6132 0.0000 0.0000 91. (0.00027) RY*( 4) C 8 s( 98.06%)p 0.00( 0.42%)d 0.02( 1.52%) -0.0000 0.0032 0.9816 0.1306 0.0126 0.0020 -0.0096 0.0626 0.0000 0.0000 -0.0890 0.0000 0.0000 0.0812 0.0265 92. (0.00025) RY*( 5) C 8 s( 0.00%)p 1.00( 45.62%)d 1.19( 54.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 -0.6754 0.0000 -0.0006 0.7374 0.0000 0.0000 93. (0.00009) RY*( 6) C 8 s( 3.01%)p 0.78( 2.34%)d31.44( 94.65%) 94. (0.00004) RY*( 7) C 8 s( 73.85%)p 0.00( 0.26%)d 0.35( 25.89%) 95. (0.00003) RY*( 8) C 8 s( 1.63%)p 4.10( 6.68%)d56.29( 91.69%) 96. (0.00001) RY*( 9) C 8 s( 0.00%)p 1.00( 9.65%)d 9.36( 90.35%) 97. (0.00001) RY*(10) C 8 s( 23.22%)p 0.00( 0.02%)d 3.31( 76.76%) 98. (0.00497) RY*( 1) C 9 s( 0.24%)p99.99( 95.29%)d18.41( 4.47%) 0.0000 -0.0130 0.0422 0.0217 -0.0312 -0.7279 -0.0116 -0.6496 -0.0000 -0.0000 -0.1891 -0.0000 -0.0000 -0.0909 0.0254 99. (0.00372) RY*( 2) C 9 s( 0.02%)p99.99( 98.64%)d70.21( 1.34%) -0.0000 0.0077 0.0101 0.0054 -0.0079 0.6475 0.0332 -0.7524 0.0000 0.0000 0.1100 0.0000 0.0000 -0.0354 -0.0043 100. (0.00053) RY*( 3) C 9 s( 0.00%)p 1.00( 49.32%)d 1.03( 50.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 0.7022 0.0000 0.5062 -0.5006 0.0000 0.0000 101. (0.00033) RY*( 4) C 9 s( 94.88%)p 0.00( 0.08%)d 0.05( 5.04%) -0.0000 0.0031 0.9719 0.0652 0.0173 0.0071 0.0155 0.0148 0.0000 0.0000 0.0335 0.0000 0.0000 0.2209 -0.0219 102. (0.00033) RY*( 5) C 9 s( 0.00%)p 1.00( 43.69%)d 1.29( 56.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.6610 0.0000 -0.2024 0.7226 0.0000 0.0000 103. (0.00008) RY*( 6) C 9 s( 3.38%)p 0.22( 0.73%)d28.38( 95.89%) 104. (0.00004) RY*( 7) C 9 s( 65.15%)p 0.00( 0.09%)d 0.53( 34.76%) 105. (0.00004) RY*( 8) C 9 s( 1.55%)p 3.37( 5.24%)d59.95( 93.20%) 106. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 7.05%)d13.19( 92.95%) 107. (0.00001) RY*(10) C 9 s( 34.81%)p 0.00( 0.03%)d 1.87( 65.17%) 108. (0.00725) RY*( 1) C 10 s( 0.01%)p99.99( 98.39%)d99.99( 1.60%) -0.0000 -0.0064 0.0079 -0.0013 -0.0068 0.9210 -0.0100 -0.3680 0.0000 0.0000 -0.0895 0.0000 0.0000 0.0887 0.0121 109. (0.00508) RY*( 2) C 10 s( 3.29%)p26.85( 88.40%)d 2.52( 8.30%) -0.0000 -0.0210 0.1796 -0.0151 0.0044 -0.3729 -0.0170 -0.8629 -0.0000 -0.0000 0.0173 -0.0000 -0.0000 0.2866 0.0240 110. (0.00082) RY*( 3) C 10 s( 94.40%)p 0.04( 3.91%)d 0.02( 1.70%) 0.0000 0.0109 0.9715 0.0004 -0.0036 0.0730 -0.0103 0.1834 0.0000 0.0000 0.1174 0.0000 0.0000 0.0273 0.0495 111. (0.00078) RY*( 4) C 10 s( 0.00%)p 1.00( 8.72%)d10.47( 91.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 0.2948 0.0000 0.8853 -0.3592 0.0000 0.0000 112. (0.00067) RY*( 5) C 10 s( 0.00%)p 1.00( 25.89%)d 2.86( 74.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.5088 0.0000 0.4638 0.7253 0.0000 0.0000 113. (0.00031) RY*( 6) C 10 s( 2.76%)p 0.27( 0.74%)d34.96( 96.50%) 0.0000 0.0004 0.1256 0.1088 0.0199 -0.0831 0.0013 0.0083 -0.0000 -0.0000 -0.9775 -0.0000 -0.0000 -0.0972 -0.0011 114. (0.00019) RY*( 7) C 10 s( 0.65%)p12.98( 8.49%)d99.99( 90.85%) 0.0000 -0.0153 0.0794 0.0016 -0.0011 -0.0143 0.0312 -0.2894 -0.0000 -0.0000 0.1017 -0.0000 -0.0000 -0.9294 -0.1853 115. (0.00016) RY*( 8) C 10 s( 0.00%)p 1.00( 65.42%)d 0.53( 34.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.8088 0.0000 -0.0311 0.5872 0.0000 0.0000 116. (0.00005) RY*( 9) C 10 s( 67.20%)p 0.00( 0.12%)d 0.49( 32.68%) 117. (0.00001) RY*(10) C 10 s( 31.79%)p 0.00( 0.07%)d 2.14( 68.15%) 118. (0.00491) RY*( 1) C 11 s( 0.18%)p99.99( 94.73%)d28.86( 5.09%) 0.0000 -0.0129 0.0319 0.0241 0.0312 0.7224 -0.0116 -0.6514 -0.0000 -0.0000 0.2020 -0.0000 -0.0000 -0.0985 0.0209 119. (0.00364) RY*( 2) C 11 s( 0.02%)p99.99( 98.73%)d77.79( 1.25%) -0.0000 -0.0088 0.0090 -0.0012 -0.0097 0.6525 -0.0314 0.7486 0.0000 0.0000 0.1007 0.0000 0.0000 0.0479 0.0087 120. (0.00055) RY*( 3) C 11 s( 0.00%)p 1.00( 72.67%)d 0.38( 27.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.8525 0.0000 -0.4165 -0.3159 0.0000 0.0000 121. (0.00035) RY*( 4) C 11 s( 0.00%)p 1.00( 21.92%)d 3.56( 78.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.4681 0.0000 0.3391 0.8160 0.0000 0.0000 122. (0.00032) RY*( 5) C 11 s( 95.79%)p 0.00( 0.08%)d 0.04( 4.13%) -0.0000 0.0031 0.9763 0.0684 -0.0162 -0.0158 0.0157 -0.0068 0.0000 0.0000 -0.0242 0.0000 0.0000 0.2007 -0.0193 123. (0.00008) RY*( 6) C 11 s( 3.23%)p 0.24( 0.77%)d29.74( 96.01%) 124. (0.00003) RY*( 7) C 11 s( 64.22%)p 0.00( 0.11%)d 0.56( 35.68%) 125. (0.00004) RY*( 8) C 11 s( 1.26%)p 4.50( 5.67%)d73.84( 93.07%) 126. (0.00001) RY*( 9) C 11 s( 0.00%)p 1.00( 5.46%)d17.31( 94.54%) 127. (0.00001) RY*(10) C 11 s( 35.34%)p 0.00( 0.02%)d 1.83( 64.64%) 128. (0.00430) RY*( 1) C 12 s( 0.01%)p99.99( 92.73%)d99.99( 7.25%) -0.0000 0.0103 -0.0004 0.0012 -0.0236 -0.8162 -0.0211 -0.5100 -0.0000 -0.0000 0.2361 -0.0000 -0.0000 0.1274 -0.0244 129. (0.00245) RY*( 2) C 12 s( 0.23%)p99.99( 97.72%)d 8.82( 2.05%) -0.0000 -0.0163 0.0410 0.0194 -0.0226 0.5252 0.0165 -0.8370 -0.0000 -0.0000 -0.0611 -0.0000 -0.0000 0.1291 0.0106 130. (0.00074) RY*( 3) C 12 s( 0.00%)p 1.00( 38.10%)d 1.62( 61.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0097 0.6172 0.0000 -0.4337 0.6564 0.0000 0.0000 131. (0.00027) RY*( 4) C 12 s( 97.88%)p 0.00( 0.40%)d 0.02( 1.71%) -0.0000 0.0031 0.9824 0.1175 -0.0123 0.0003 -0.0107 0.0614 0.0000 0.0000 0.0791 0.0000 0.0000 0.1026 0.0190 132. (0.00027) RY*( 5) C 12 s( 0.00%)p 1.00( 51.40%)d 0.95( 48.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 -0.7169 0.0000 0.0339 0.6963 0.0000 0.0000 133. (0.00009) RY*( 6) C 12 s( 2.75%)p 0.83( 2.27%)d34.55( 94.98%) 134. (0.00004) RY*( 7) C 12 s( 70.78%)p 0.00( 0.26%)d 0.41( 28.97%) 135. (0.00003) RY*( 8) C 12 s( 1.84%)p 3.62( 6.67%)d49.63( 91.48%) 136. (0.00001) RY*( 9) C 12 s( 0.00%)p 1.00( 10.54%)d 8.49( 89.46%) 137. (0.00001) RY*(10) C 12 s( 26.57%)p 0.00( 0.02%)d 2.76( 73.41%) 138. (0.00069) RY*( 1) H 13 s(100.00%) -0.0015 1.0000 139. (0.00133) RY*( 1) H 14 s(100.00%) -0.0030 1.0000 140. (0.01311) RY*( 1) N 15 s( 2.77%)p34.75( 96.33%)d 0.32( 0.90%) -0.0000 0.0338 0.1595 0.0336 0.0484 -0.9283 -0.0282 0.3139 -0.0000 -0.0000 0.0800 -0.0000 -0.0000 -0.0504 -0.0025 141. (0.00601) RY*( 2) N 15 s( 1.64%)p21.84( 35.75%)d38.24( 62.61%) -0.0000 -0.0326 0.1096 -0.0574 0.0042 -0.1922 0.0209 -0.5658 0.0000 0.0000 0.2795 0.0000 0.0000 0.7397 -0.0289 142. (0.00556) RY*( 3) N 15 s( 0.00%)p 1.00( 10.05%)d 8.95( 89.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0433 0.3141 0.0000 0.9443 -0.0886 0.0000 0.0000 143. (0.00317) RY*( 4) N 15 s( 9.39%)p 5.13( 48.15%)d 4.52( 42.46%) -0.0000 0.0318 0.2814 0.1171 0.0312 0.2991 -0.0026 0.6253 0.0000 0.0000 0.5641 0.0000 0.0000 0.3073 -0.1094 144. (0.00130) RY*( 5) N 15 s( 3.70%)p 2.73( 10.12%)d23.28( 86.18%) 0.0000 0.0143 0.1695 0.0899 -0.0171 0.0436 0.0121 0.3144 -0.0000 -0.0000 -0.7666 -0.0000 -0.0000 0.5222 -0.0378 145. (0.00095) RY*( 6) N 15 s( 0.00%)p 1.00( 43.77%)d 1.28( 56.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.6611 0.0000 -0.1498 0.7348 0.0000 0.0000 146. (0.00019) RY*( 7) N 15 s( 76.62%)p 0.03( 2.23%)d 0.28( 21.15%) -0.0000 0.0045 0.7827 -0.3919 0.0215 0.0875 -0.0332 -0.1142 0.0000 0.0000 -0.0544 0.0000 0.0000 -0.1730 0.4227 147. (0.00009) RY*( 8) N 15 s( 69.52%)p 0.11( 7.51%)d 0.33( 22.96%) 148. (0.00001) RY*( 9) N 15 s( 0.00%)p 1.00( 46.43%)d 1.15( 53.57%) 149. (0.00001) RY*(10) N 15 s( 36.52%)p 0.00( 0.00%)d 1.74( 63.47%) 150. (0.00252) RY*( 1) O 16 s( 1.63%)p57.93( 94.62%)d 2.29( 3.74%) 0.0000 -0.0031 0.1120 0.0615 -0.0037 0.4964 -0.0029 0.8365 0.0000 0.0000 0.0486 0.0000 0.0000 0.1858 0.0230 151. (0.00209) RY*( 2) O 16 s( 0.00%)p 1.00( 93.10%)d 0.07( 6.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0285 0.9645 0.0000 0.2456 -0.0929 0.0000 0.0000 152. (0.00079) RY*( 3) O 16 s( 72.63%)p 0.28( 20.07%)d 0.10( 7.30%) 0.0000 0.0074 0.8193 0.2346 -0.0315 -0.4285 0.0119 0.1263 0.0000 0.0000 -0.2602 0.0000 0.0000 0.0698 0.0215 153. (0.00007) RY*( 4) O 16 s( 5.13%)p11.84( 60.75%)d 6.65( 34.12%) 154. (0.00001) RY*( 5) O 16 s( 99.07%)p 0.01( 0.72%)d 0.00( 0.21%) 155. (0.00001) RY*( 6) O 16 s( 20.71%)p 0.99( 20.55%)d 2.84( 58.73%) 156. (0.00002) RY*( 7) O 16 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 157. (0.00001) RY*( 8) O 16 s( 0.65%)p 5.25( 3.43%)d99.99( 95.91%) 158. (0.00000) RY*( 9) O 16 s( 0.00%)p 1.00( 6.81%)d13.69( 93.19%) 159. (0.00000) RY*(10) O 16 s( 0.02%)p16.47( 0.26%)d99.99( 99.72%) 160. (0.00179) RY*( 1) O 17 s( 74.28%)p 0.30( 22.50%)d 0.04( 3.23%) 0.0000 0.0048 0.8563 0.0972 0.0342 -0.3953 0.0169 -0.2593 0.0000 0.0000 0.1723 0.0000 0.0000 0.0435 -0.0259 161. (0.00099) RY*( 2) O 17 s( 0.29%)p99.99( 96.77%)d10.07( 2.94%) -0.0000 -0.0026 -0.0049 0.0537 -0.0026 0.5363 -0.0040 -0.8247 -0.0000 -0.0000 -0.0551 -0.0000 -0.0000 0.1620 0.0080 162. (0.00070) RY*( 3) O 17 s( 0.00%)p 1.00( 95.01%)d 0.05( 4.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.9747 0.0000 0.2139 0.0645 0.0000 0.0000 163. (0.00003) RY*( 4) O 17 s( 5.42%)p 7.62( 41.29%)d 9.84( 53.29%) 164. (0.00000) RY*( 5) O 17 s( 99.52%)p 0.00( 0.38%)d 0.00( 0.10%) 165. (0.00001) RY*( 6) O 17 s( 20.07%)p 1.58( 31.69%)d 2.40( 48.24%) 166. (0.00000) RY*( 7) O 17 s( 0.00%)p 1.00( 4.65%)d20.50( 95.35%) 167. (0.00001) RY*( 8) O 17 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 168. (0.00001) RY*( 9) O 17 s( 0.17%)p44.16( 7.70%)d99.99( 92.12%) 169. (0.00000) RY*(10) O 17 s( 0.08%)p 0.55( 0.04%)d99.99( 99.88%) 170. (0.00153) RY*( 1) H 18 s(100.00%) -0.0034 1.0000 171. (0.00068) RY*( 1) H 19 s(100.00%) -0.0015 1.0000 172. (0.00057) RY*( 1) H 20 s(100.00%) -0.0000 1.0000 173. (0.00052) RY*( 1) H 21 s(100.00%) -0.0005 1.0000 174. (0.00052) RY*( 1) H 22 s(100.00%) -0.0005 1.0000 175. (0.00999) BD*( 1) C 1 - C 2 ( 52.10%) 0.7218* C 1 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.06%) 0.0002 0.4941 -0.0131 0.0003 0.7529 0.0101 -0.4336 -0.0050 0.0000 0.0000 -0.0191 0.0000 -0.0000 0.0105 -0.0115 ( 47.90%) -0.6921* C 2 s( 33.51%)p 1.98( 66.44%)d 0.00( 0.05%) -0.0001 0.5789 -0.0001 0.0000 -0.7068 0.0069 0.4058 0.0067 0.0000 0.0000 -0.0162 0.0000 0.0000 0.0102 -0.0102 176. (0.00718) BD*( 1) C 1 - H 20 ( 37.13%) 0.6093* C 1 s( 25.50%)p 2.92( 74.44%)d 0.00( 0.06%) 0.0000 -0.5050 -0.0025 0.0001 0.6543 0.0116 0.5619 -0.0231 0.0000 -0.0000 -0.0206 0.0000 0.0000 0.0002 0.0119 ( 62.87%) -0.7929* H 20 s(100.00%) -1.0000 -0.0000 177. (0.00465) BD*( 1) C 1 - H 21 ( 35.45%) 0.5954* C 1 s( 25.02%)p 3.00( 74.93%)d 0.00( 0.06%) 0.0001 -0.5002 -0.0034 0.0001 0.0410 0.0182 -0.4976 -0.0032 -0.7068 0.0056 -0.0006 -0.0037 -0.0180 0.0066 -0.0136 ( 64.55%) -0.8034* H 21 s(100.00%) -1.0000 -0.0005 178. (0.00465) BD*( 1) C 1 - H 22 ( 35.45%) 0.5954* C 1 s( 25.02%)p 3.00( 74.93%)d 0.00( 0.06%) 0.0001 -0.5002 -0.0034 0.0001 0.0410 0.0182 -0.4976 -0.0032 0.7068 -0.0056 -0.0006 0.0037 0.0180 0.0066 -0.0136 ( 64.55%) -0.8034* H 22 s(100.00%) -1.0000 -0.0005 179. (0.01003) BD*( 1) C 2 - C 3 ( 47.92%) 0.6922* C 2 s( 33.49%)p 1.98( 66.46%)d 0.00( 0.05%) 0.0001 -0.5787 0.0002 -0.0000 -0.7069 0.0069 -0.4059 -0.0068 -0.0000 -0.0000 -0.0162 -0.0000 -0.0000 -0.0102 0.0102 ( 52.08%) -0.7217* C 3 s( 24.44%)p 3.09( 75.50%)d 0.00( 0.06%) -0.0002 -0.4942 0.0131 -0.0003 0.7529 0.0101 0.4336 0.0050 -0.0000 0.0000 -0.0191 0.0000 -0.0000 -0.0105 0.0115 180. (0.03108) BD*( 1) C 2 - C 7 ( 50.57%) 0.7111* C 2 s( 32.95%)p 2.03( 66.99%)d 0.00( 0.05%) 0.0000 0.5740 -0.0006 0.0001 0.0001 -0.0000 -0.8185 0.0043 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0209 -0.0103 ( 49.43%) -0.7031* C 7 s( 29.74%)p 2.36( 70.21%)d 0.00( 0.04%) -0.0001 0.5454 0.0012 -0.0023 0.0002 -0.0001 0.8378 -0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0108 181. (0.00717) BD*( 1) C 3 - H 4 ( 37.16%) 0.6096* C 3 s( 25.49%)p 2.92( 74.45%)d 0.00( 0.06%) 0.0000 -0.5049 -0.0025 0.0001 -0.6543 -0.0117 0.5619 -0.0231 0.0000 0.0000 0.0206 -0.0000 -0.0000 0.0002 0.0119 ( 62.84%) -0.7927* H 4 s(100.00%) -1.0000 -0.0000 182. (0.00467) BD*( 1) C 3 - H 5 ( 35.45%) 0.5954* C 3 s( 25.02%)p 2.99( 74.92%)d 0.00( 0.06%) 0.0001 -0.5002 -0.0034 0.0001 -0.0411 -0.0181 -0.4975 -0.0033 0.7068 -0.0056 0.0006 -0.0037 0.0180 0.0066 -0.0136 ( 64.55%) -0.8034* H 5 s(100.00%) -1.0000 -0.0005 183. (0.00467) BD*( 1) C 3 - H 6 ( 35.45%) 0.5954* C 3 s( 25.02%)p 2.99( 74.92%)d 0.00( 0.06%) 0.0001 -0.5002 -0.0034 0.0001 -0.0411 -0.0181 -0.4975 -0.0033 -0.7068 0.0056 0.0006 0.0037 -0.0180 0.0066 -0.0136 ( 64.55%) -0.8034* H 6 s(100.00%) -1.0000 -0.0005 184. (0.02022) BD*( 1) C 7 - C 8 ( 48.25%) 0.6946* C 7 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) 0.0002 -0.5927 0.0013 -0.0011 0.7068 0.0067 0.3855 -0.0047 -0.0000 -0.0000 -0.0145 -0.0000 -0.0000 -0.0081 0.0114 ( 51.75%) -0.7194* C 8 s( 33.65%)p 1.97( 66.30%)d 0.00( 0.05%) 0.0000 -0.5800 0.0073 -0.0015 -0.6976 0.0018 -0.4195 -0.0194 -0.0000 -0.0000 -0.0154 -0.0000 -0.0000 -0.0100 0.0127 185. (0.41418) BD*( 2) C 7 - C 8 ( 43.78%) 0.6617* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 -0.0021 -0.0000 0.0108 0.0024 -0.0000 -0.0000 ( 56.22%) -0.7498* C 8 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 -0.9997 -0.0073 -0.0000 -0.0214 -0.0002 -0.0000 -0.0000 186. (0.02017) BD*( 1) C 7 - C 12 ( 48.31%) 0.6950* C 7 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) 0.0002 -0.5923 0.0015 -0.0011 -0.7070 -0.0067 0.3857 -0.0046 -0.0000 -0.0000 0.0145 -0.0000 -0.0000 -0.0082 0.0114 ( 51.69%) -0.7190* C 12 s( 33.71%)p 1.97( 66.24%)d 0.00( 0.05%) 0.0000 -0.5805 0.0069 -0.0015 0.6973 -0.0021 -0.4192 -0.0193 -0.0000 -0.0000 0.0153 -0.0000 -0.0000 -0.0099 0.0127 187. (0.01117) BD*( 1) C 8 - C 9 ( 49.64%) 0.7046* C 8 s( 34.93%)p 1.86( 65.03%)d 0.00( 0.04%) 0.0000 -0.5909 0.0079 -0.0005 0.0066 0.0335 0.8056 0.0098 -0.0000 -0.0000 0.0042 -0.0000 -0.0000 0.0165 0.0113 ( 50.36%) -0.7096* C 9 s( 34.64%)p 1.89( 65.32%)d 0.00( 0.04%) 0.0002 -0.5884 0.0114 0.0001 -0.0014 0.0351 -0.8074 -0.0128 -0.0000 -0.0000 -0.0046 -0.0000 -0.0000 0.0165 0.0114 188. (0.01237) BD*( 1) C 8 - H 19 ( 36.76%) 0.6063* C 8 s( 31.36%)p 2.19( 68.59%)d 0.00( 0.05%) -0.0003 0.5599 0.0112 -0.0015 -0.7153 0.0027 0.4167 -0.0236 -0.0000 -0.0000 -0.0170 -0.0000 -0.0000 0.0088 -0.0123 ( 63.24%) -0.7952* H 19 s(100.00%) 1.0000 0.0015 189. (0.01825) BD*( 1) C 9 - C 10 ( 51.27%) 0.7160* C 9 s( 33.45%)p 1.99( 66.50%)d 0.00( 0.05%) 0.0000 0.5783 -0.0091 0.0011 0.6969 -0.0063 -0.4225 -0.0283 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0103 -0.0127 ( 48.73%) -0.6981* C 10 s( 37.44%)p 1.67( 62.52%)d 0.00( 0.04%) -0.0002 0.6119 0.0005 0.0013 -0.7062 -0.0071 0.3551 -0.0197 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0095 -0.0100 190. (0.31901) BD*( 2) C 9 - C 10 ( 50.94%) 0.7137* C 9 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0028 0.0000 0.0233 0.0050 0.0000 0.0000 ( 49.06%) -0.7005* C 10 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 0.9999 -0.0052 0.0000 -0.0106 0.0122 0.0000 0.0000 191. (0.01127) BD*( 1) C 9 - H 18 ( 34.57%) 0.5879* C 9 s( 31.89%)p 2.13( 68.07%)d 0.00( 0.04%) -0.0003 0.5645 0.0147 -0.0009 -0.7160 0.0140 -0.4096 0.0094 -0.0000 -0.0000 0.0156 -0.0000 -0.0000 0.0082 -0.0118 ( 65.43%) -0.8089* H 18 s(100.00%) 1.0000 0.0034 192. (0.01888) BD*( 1) C 10 - C 11 ( 48.85%) 0.6989* C 10 s( 37.60%)p 1.66( 62.36%)d 0.00( 0.04%) 0.0003 -0.6132 -0.0008 -0.0011 -0.7077 -0.0067 -0.3498 0.0177 -0.0000 -0.0000 -0.0137 -0.0000 -0.0000 -0.0098 0.0103 ( 51.15%) -0.7152* C 11 s( 33.46%)p 1.99( 66.49%)d 0.00( 0.05%) -0.0000 -0.5784 0.0087 -0.0011 0.6960 -0.0061 0.4240 0.0278 -0.0000 -0.0000 -0.0159 -0.0000 -0.0000 -0.0100 0.0127 193. (0.09368) BD*( 1) C 10 - N 15 ( 61.60%) 0.7849* C 10 s( 24.85%)p 3.02( 75.01%)d 0.01( 0.14%) -0.0001 0.4983 -0.0114 -0.0037 -0.0037 -0.0050 -0.8661 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0324 -0.0180 ( 38.40%) -0.6197* N 15 s( 37.80%)p 1.64( 62.13%)d 0.00( 0.06%) 0.0001 0.6143 0.0254 -0.0017 -0.0129 -0.0059 0.7876 -0.0279 0.0000 0.0000 0.0025 0.0000 0.0000 -0.0232 -0.0082 194. (0.01087) BD*( 1) C 11 - C 12 ( 50.25%) 0.7089* C 11 s( 34.83%)p 1.87( 65.12%)d 0.00( 0.04%) -0.0002 0.5901 -0.0112 0.0000 -0.0009 0.0346 0.8062 0.0125 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0163 -0.0115 ( 49.75%) -0.7053* C 12 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) -0.0000 0.5906 -0.0084 0.0003 0.0070 0.0333 -0.8059 -0.0100 0.0000 0.0000 0.0041 0.0000 0.0000 -0.0165 -0.0113 195. (0.21877) BD*( 2) C 11 - C 12 ( 48.73%) 0.6981* C 11 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 -0.9997 0.0017 -0.0000 0.0147 -0.0171 -0.0000 -0.0000 ( 51.27%) -0.7160* C 12 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 -0.9998 0.0040 -0.0000 0.0111 0.0183 -0.0000 -0.0000 196. (0.01103) BD*( 1) C 11 - H 14 ( 34.89%) 0.5907* C 11 s( 31.67%)p 2.16( 68.28%)d 0.00( 0.05%) 0.0003 -0.5626 -0.0144 0.0009 -0.7169 0.0123 0.4106 -0.0110 -0.0000 -0.0000 0.0159 -0.0000 -0.0000 -0.0082 0.0119 ( 65.11%) -0.8069* H 14 s(100.00%) -1.0000 -0.0030 197. (0.01239) BD*( 1) C 12 - H 13 ( 36.76%) 0.6063* C 12 s( 31.34%)p 2.19( 68.61%)d 0.00( 0.05%) 0.0003 -0.5597 -0.0114 0.0013 -0.7156 0.0030 -0.4166 0.0235 -0.0000 -0.0000 -0.0169 -0.0000 -0.0000 -0.0088 0.0123 ( 63.24%) -0.7952* H 13 s(100.00%) -1.0000 -0.0015 198. (0.03227) BD*( 1) N 15 - O 16 ( 51.67%) 0.7188* N 15 s( 32.66%)p 2.06( 67.21%)d 0.00( 0.13%) 0.0001 0.5699 -0.0419 0.0012 0.6928 0.0413 -0.4330 -0.0541 0.0000 0.0000 -0.0271 0.0000 0.0000 0.0187 -0.0157 ( 48.33%) -0.6952* O 16 s( 23.23%)p 3.30( 76.62%)d 0.01( 0.15%) 0.0000 0.4802 -0.0410 0.0020 -0.7591 0.0173 0.4354 -0.0063 0.0000 0.0000 -0.0305 0.0000 0.0000 0.0160 -0.0176 199. (0.55636) BD*( 2) N 15 - O 16 ( 55.46%) 0.7447* N 15 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0104 0.0000 0.0480 -0.0134 0.0000 0.0000 ( 44.54%) -0.6674* O 16 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0160 0.0000 -0.0418 0.0297 0.0000 0.0000 200. (0.09828) BD*( 1) N 15 - O 17 ( 44.07%) 0.6639* N 15 s( 29.37%)p 2.40( 70.56%)d 0.00( 0.07%) 0.0001 -0.5419 -0.0072 -0.0022 0.7181 0.0089 0.4352 0.0205 -0.0000 -0.0000 -0.0215 -0.0000 -0.0000 -0.0128 0.0104 ( 55.93%) -0.7479* O 17 s( 9.51%)p 9.49( 90.32%)d 0.02( 0.17%) -0.0000 -0.3053 0.0436 -0.0026 -0.8106 -0.0152 -0.4959 -0.0052 -0.0000 -0.0000 -0.0327 -0.0000 -0.0000 -0.0161 0.0197 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - H 20 90.0 220.5 90.0 219.0 1.6 -- -- -- 7. BD ( 1) C 3 - H 4 90.0 319.5 90.0 321.0 1.6 -- -- -- 10. BD ( 1) C 7 - C 8 90.0 210.0 90.0 208.1 1.9 90.0 32.2 2.2 11. BD ( 2) C 7 - C 8 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 7 - C 12 90.0 330.0 90.0 331.9 1.9 90.0 147.8 2.2 13. BD ( 1) C 8 - C 9 90.0 270.0 90.0 267.2 2.8 90.0 92.4 2.4 14. BD ( 1) C 8 - H 19 90.0 150.0 90.0 151.1 1.1 -- -- -- 15. BD ( 1) C 9 - C 10 90.0 330.0 90.0 326.9 3.1 90.0 154.8 4.8 16. BD ( 2) C 9 - C 10 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 10 - C 11 90.0 30.0 90.0 24.9 5.1 90.0 213.2 3.2 19. BD ( 1) C 10 - N 15 90.0 270.0 -- -- -- 90.0 91.4 1.4 20. BD ( 1) C 11 - C 12 90.0 90.0 90.0 87.6 2.4 90.0 272.8 2.8 21. BD ( 2) C 11 - C 12 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 23. BD ( 1) C 12 - H 13 90.0 30.0 90.0 28.9 1.1 -- -- -- 24. BD ( 1) N 15 - O 16 90.0 330.0 90.0 326.4 3.6 -- -- -- 25. BD ( 2) N 15 - O 16 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 26. BD ( 1) N 15 - O 17 90.0 210.0 90.0 212.1 2.1 90.0 31.2 1.2 39. LP*( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 41. LP ( 2) O 16 -- -- 90.0 59.1 -- -- -- -- 43. LP ( 2) O 17 -- -- 90.0 301.1 -- -- -- -- 44. LP ( 3) O 17 -- -- 0.0 0.0 -- -- -- -- 185. BD*( 2) C 7 - C 8 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 190. BD*( 2) C 9 - C 10 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 195. BD*( 2) C 11 - C 12 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 199. BD*( 2) N 15 - O 16 90.0 330.0 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 / 65. RY*( 1) C 3 0.76 1.42 0.029 1. BD ( 1) C 1 - C 2 / 78. RY*( 1) C 7 1.68 1.82 0.049 1. BD ( 1) C 1 - C 2 /181. BD*( 1) C 3 - H 4 0.88 1.12 0.028 1. BD ( 1) C 1 - C 2 /186. BD*( 1) C 7 - C 12 2.06 1.17 0.044 2. BD ( 1) C 1 - H 20 / 56. RY*( 2) C 2 0.79 1.52 0.031 2. BD ( 1) C 1 - H 20 /179. BD*( 1) C 2 - C 3 3.54 0.86 0.049 2. BD ( 1) C 1 - H 20 /188. BD*( 1) C 8 - H 19 1.30 0.99 0.032 3. BD ( 1) C 1 - H 21 / 39. LP*( 1) C 2 7.13 0.37 0.052 3. BD ( 1) C 1 - H 21 /180. BD*( 1) C 2 - C 7 1.66 0.88 0.034 4. BD ( 1) C 1 - H 22 / 39. LP*( 1) C 2 7.13 0.37 0.052 4. BD ( 1) C 1 - H 22 /180. BD*( 1) C 2 - C 7 1.66 0.88 0.034 5. BD ( 1) C 2 - C 3 / 45. RY*( 1) C 1 0.76 1.42 0.029 5. BD ( 1) C 2 - C 3 / 78. RY*( 1) C 7 1.68 1.82 0.049 5. BD ( 1) C 2 - C 3 /176. BD*( 1) C 1 - H 20 0.88 1.12 0.028 5. BD ( 1) C 2 - C 3 /184. BD*( 1) C 7 - C 8 2.05 1.17 0.044 6. BD ( 1) C 2 - C 7 / 45. RY*( 1) C 1 0.71 1.44 0.029 6. BD ( 1) C 2 - C 7 / 65. RY*( 1) C 3 0.71 1.44 0.029 6. BD ( 1) C 2 - C 7 / 88. RY*( 1) C 8 1.14 1.93 0.042 6. BD ( 1) C 2 - C 7 /128. RY*( 1) C 12 1.14 1.93 0.042 6. BD ( 1) C 2 - C 7 /184. BD*( 1) C 7 - C 8 1.44 1.19 0.037 6. BD ( 1) C 2 - C 7 /186. BD*( 1) C 7 - C 12 1.43 1.19 0.037 6. BD ( 1) C 2 - C 7 /187. BD*( 1) C 8 - C 9 1.65 1.20 0.040 6. BD ( 1) C 2 - C 7 /194. BD*( 1) C 11 - C 12 1.67 1.20 0.040 7. BD ( 1) C 3 - H 4 / 56. RY*( 2) C 2 0.79 1.52 0.031 7. BD ( 1) C 3 - H 4 /175. BD*( 1) C 1 - C 2 3.54 0.86 0.049 7. BD ( 1) C 3 - H 4 /197. BD*( 1) C 12 - H 13 1.31 0.99 0.032 8. BD ( 1) C 3 - H 5 / 39. LP*( 1) C 2 7.13 0.37 0.052 8. BD ( 1) C 3 - H 5 /180. BD*( 1) C 2 - C 7 1.65 0.88 0.034 9. BD ( 1) C 3 - H 6 / 39. LP*( 1) C 2 7.13 0.37 0.052 9. BD ( 1) C 3 - H 6 /180. BD*( 1) C 2 - C 7 1.65 0.88 0.034 10. BD ( 1) C 7 - C 8 / 55. RY*( 1) C 2 1.45 1.83 0.046 10. BD ( 1) C 7 - C 8 / 98. RY*( 1) C 9 0.54 1.93 0.029 10. BD ( 1) C 7 - C 8 / 99. RY*( 2) C 9 1.99 1.47 0.048 10. BD ( 1) C 7 - C 8 /129. RY*( 2) C 12 0.54 1.52 0.026 10. BD ( 1) C 7 - C 8 /179. BD*( 1) C 2 - C 3 1.23 1.05 0.032 10. BD ( 1) C 7 - C 8 /180. BD*( 1) C 2 - C 7 1.46 1.07 0.035 10. BD ( 1) C 7 - C 8 /186. BD*( 1) C 7 - C 12 3.08 1.23 0.055 10. BD ( 1) C 7 - C 8 /187. BD*( 1) C 8 - C 9 1.58 1.24 0.040 10. BD ( 1) C 7 - C 8 /188. BD*( 1) C 8 - H 19 0.95 1.18 0.030 10. BD ( 1) C 7 - C 8 /191. BD*( 1) C 9 - H 18 1.54 1.21 0.039 10. BD ( 1) C 7 - C 8 /197. BD*( 1) C 12 - H 13 1.66 1.18 0.040 11. BD ( 2) C 7 - C 8 / 39. LP*( 1) C 2 70.72 0.11 0.081 11. BD ( 2) C 7 - C 8 / 62. RY*( 8) C 2 0.71 1.55 0.034 11. BD ( 2) C 7 - C 8 /102. RY*( 5) C 9 0.93 1.60 0.039 11. BD ( 2) C 7 - C 8 /130. RY*( 3) C 12 1.02 1.67 0.042 11. BD ( 2) C 7 - C 8 /190. BD*( 2) C 9 - C 10 15.25 0.27 0.060 11. BD ( 2) C 7 - C 8 /195. BD*( 2) C 11 - C 12 16.74 0.28 0.065 12. BD ( 1) C 7 - C 12 / 55. RY*( 1) C 2 1.45 1.83 0.046 12. BD ( 1) C 7 - C 12 / 89. RY*( 2) C 8 0.54 1.52 0.026 12. BD ( 1) C 7 - C 12 /118. RY*( 1) C 11 0.53 1.93 0.029 12. BD ( 1) C 7 - C 12 /119. RY*( 2) C 11 1.96 1.47 0.048 12. BD ( 1) C 7 - C 12 /175. BD*( 1) C 1 - C 2 1.22 1.05 0.032 12. BD ( 1) C 7 - C 12 /180. BD*( 1) C 2 - C 7 1.45 1.07 0.035 12. BD ( 1) C 7 - C 12 /184. BD*( 1) C 7 - C 8 3.08 1.23 0.055 12. BD ( 1) C 7 - C 12 /188. BD*( 1) C 8 - H 19 1.65 1.18 0.039 12. BD ( 1) C 7 - C 12 /194. BD*( 1) C 11 - C 12 1.60 1.24 0.040 12. BD ( 1) C 7 - C 12 /196. BD*( 1) C 11 - H 14 1.59 1.20 0.039 12. BD ( 1) C 7 - C 12 /197. BD*( 1) C 12 - H 13 0.95 1.18 0.030 13. BD ( 1) C 8 - C 9 / 78. RY*( 1) C 7 1.28 1.86 0.044 13. BD ( 1) C 8 - C 9 / 79. RY*( 2) C 7 0.91 1.96 0.038 13. BD ( 1) C 8 - C 9 /108. RY*( 1) C 10 0.65 1.77 0.030 13. BD ( 1) C 8 - C 9 /109. RY*( 2) C 10 1.56 1.86 0.048 13. BD ( 1) C 8 - C 9 /180. BD*( 1) C 2 - C 7 3.69 1.05 0.056 13. BD ( 1) C 8 - C 9 /184. BD*( 1) C 7 - C 8 2.05 1.21 0.044 13. BD ( 1) C 8 - C 9 /188. BD*( 1) C 8 - H 19 0.97 1.17 0.030 13. BD ( 1) C 8 - C 9 /189. BD*( 1) C 9 - C 10 1.70 1.21 0.041 13. BD ( 1) C 8 - C 9 /191. BD*( 1) C 9 - H 18 0.96 1.19 0.030 13. BD ( 1) C 8 - C 9 /193. BD*( 1) C 10 - N 15 4.06 0.95 0.056 14. BD ( 1) C 8 - H 19 / 79. RY*( 2) C 7 1.48 1.81 0.046 14. BD ( 1) C 8 - H 19 / 98. RY*( 1) C 9 1.18 1.76 0.041 14. BD ( 1) C 8 - H 19 /176. BD*( 1) C 1 - H 20 1.52 1.00 0.035 14. BD ( 1) C 8 - H 19 /184. BD*( 1) C 7 - C 8 0.84 1.06 0.027 14. BD ( 1) C 8 - H 19 /186. BD*( 1) C 7 - C 12 4.14 1.05 0.059 14. BD ( 1) C 8 - H 19 /187. BD*( 1) C 8 - C 9 0.68 1.07 0.024 14. BD ( 1) C 8 - H 19 /189. BD*( 1) C 9 - C 10 3.31 1.06 0.053 15. BD ( 1) C 9 - C 10 / 88. RY*( 1) C 8 0.78 1.97 0.035 15. BD ( 1) C 9 - C 10 / 89. RY*( 2) C 8 1.34 1.52 0.040 15. BD ( 1) C 9 - C 10 /118. RY*( 1) C 11 0.72 1.93 0.033 15. BD ( 1) C 9 - C 10 /140. RY*( 1) N 15 0.76 1.80 0.033 15. BD ( 1) C 9 - C 10 /143. RY*( 4) N 15 0.67 2.41 0.036 15. BD ( 1) C 9 - C 10 /187. BD*( 1) C 8 - C 9 1.31 1.23 0.036 15. BD ( 1) C 9 - C 10 /188. BD*( 1) C 8 - H 19 1.79 1.18 0.041 15. BD ( 1) C 9 - C 10 /191. BD*( 1) C 9 - H 18 1.06 1.20 0.032 15. BD ( 1) C 9 - C 10 /192. BD*( 1) C 10 - C 11 2.50 1.22 0.049 15. BD ( 1) C 9 - C 10 /196. BD*( 1) C 11 - H 14 1.69 1.20 0.040 15. BD ( 1) C 9 - C 10 /198. BD*( 1) N 15 - O 16 1.59 1.12 0.038 16. BD ( 2) C 9 - C 10 / 92. RY*( 5) C 8 1.22 1.53 0.044 16. BD ( 2) C 9 - C 10 /102. RY*( 5) C 9 0.57 1.60 0.031 16. BD ( 2) C 9 - C 10 /120. RY*( 3) C 11 1.39 1.21 0.042 16. BD ( 2) C 9 - C 10 /145. RY*( 6) N 15 0.68 1.66 0.034 16. BD ( 2) C 9 - C 10 /185. BD*( 2) C 7 - C 8 22.30 0.26 0.069 16. BD ( 2) C 9 - C 10 /195. BD*( 2) C 11 - C 12 15.97 0.27 0.063 16. BD ( 2) C 9 - C 10 /199. BD*( 2) N 15 - O 16 19.51 0.17 0.052 17. BD ( 1) C 9 - H 18 / 88. RY*( 1) C 8 0.93 1.77 0.036 17. BD ( 1) C 9 - H 18 /109. RY*( 2) C 10 1.23 1.68 0.041 17. BD ( 1) C 9 - H 18 /184. BD*( 1) C 7 - C 8 3.66 1.03 0.055 17. BD ( 1) C 9 - H 18 /187. BD*( 1) C 8 - C 9 0.74 1.04 0.025 17. BD ( 1) C 9 - H 18 /189. BD*( 1) C 9 - C 10 0.73 1.03 0.024 17. BD ( 1) C 9 - H 18 /192. BD*( 1) C 10 - C 11 3.88 1.03 0.056 17. BD ( 1) C 9 - H 18 /193. BD*( 1) C 10 - N 15 0.57 0.77 0.019 18. BD ( 1) C 10 - C 11 / 98. RY*( 1) C 9 0.70 1.93 0.033 18. BD ( 1) C 10 - C 11 /128. RY*( 1) C 12 0.78 1.97 0.035 18. BD ( 1) C 10 - C 11 /129. RY*( 2) C 12 1.33 1.52 0.040 18. BD ( 1) C 10 - C 11 /140. RY*( 1) N 15 1.46 1.81 0.046 18. BD ( 1) C 10 - C 11 /189. BD*( 1) C 9 - C 10 2.54 1.23 0.050 18. BD ( 1) C 10 - C 11 /191. BD*( 1) C 9 - H 18 1.62 1.21 0.040 18. BD ( 1) C 10 - C 11 /194. BD*( 1) C 11 - C 12 1.39 1.24 0.037 18. BD ( 1) C 10 - C 11 /196. BD*( 1) C 11 - H 14 1.04 1.20 0.032 18. BD ( 1) C 10 - C 11 /197. BD*( 1) C 12 - H 13 1.77 1.18 0.041 18. BD ( 1) C 10 - C 11 /200. BD*( 1) N 15 - O 17 1.72 0.86 0.035 19. BD ( 1) C 10 - N 15 / 98. RY*( 1) C 9 0.69 1.99 0.033 19. BD ( 1) C 10 - N 15 /118. RY*( 1) C 11 0.64 1.99 0.032 19. BD ( 1) C 10 - N 15 /150. RY*( 1) O 16 1.38 1.90 0.046 19. BD ( 1) C 10 - N 15 /161. RY*( 2) O 17 0.66 1.89 0.032 19. BD ( 1) C 10 - N 15 /187. BD*( 1) C 8 - C 9 1.37 1.30 0.038 19. BD ( 1) C 10 - N 15 /194. BD*( 1) C 11 - C 12 1.36 1.30 0.037 19. BD ( 1) C 10 - N 15 /200. BD*( 1) N 15 - O 17 1.50 0.92 0.034 20. BD ( 1) C 11 - C 12 / 78. RY*( 1) C 7 1.30 1.86 0.044 20. BD ( 1) C 11 - C 12 / 79. RY*( 2) C 7 0.89 1.96 0.038 20. BD ( 1) C 11 - C 12 /108. RY*( 1) C 10 2.22 1.77 0.056 20. BD ( 1) C 11 - C 12 /180. BD*( 1) C 2 - C 7 3.66 1.05 0.056 20. BD ( 1) C 11 - C 12 /186. BD*( 1) C 7 - C 12 2.05 1.21 0.044 20. BD ( 1) C 11 - C 12 /192. BD*( 1) C 10 - C 11 1.81 1.21 0.042 20. BD ( 1) C 11 - C 12 /193. BD*( 1) C 10 - N 15 4.16 0.95 0.057 20. BD ( 1) C 11 - C 12 /196. BD*( 1) C 11 - H 14 0.98 1.18 0.031 20. BD ( 1) C 11 - C 12 /197. BD*( 1) C 12 - H 13 0.97 1.17 0.030 21. BD ( 2) C 11 - C 12 / 82. RY*( 5) C 7 0.64 1.44 0.030 21. BD ( 2) C 11 - C 12 /115. RY*( 8) C 10 0.59 1.33 0.028 21. BD ( 2) C 11 - C 12 /120. RY*( 3) C 11 0.58 1.21 0.026 21. BD ( 2) C 11 - C 12 /185. BD*( 2) C 7 - C 8 18.77 0.26 0.062 21. BD ( 2) C 11 - C 12 /190. BD*( 2) C 9 - C 10 20.53 0.27 0.067 22. BD ( 1) C 11 - H 14 /109. RY*( 2) C 10 1.40 1.69 0.044 22. BD ( 1) C 11 - H 14 /128. RY*( 1) C 12 0.96 1.78 0.037 22. BD ( 1) C 11 - H 14 /186. BD*( 1) C 7 - C 12 3.60 1.04 0.054 22. BD ( 1) C 11 - H 14 /189. BD*( 1) C 9 - C 10 3.85 1.04 0.056 22. BD ( 1) C 11 - H 14 /192. BD*( 1) C 10 - C 11 0.69 1.04 0.024 22. BD ( 1) C 11 - H 14 /193. BD*( 1) C 10 - N 15 0.53 0.77 0.018 22. BD ( 1) C 11 - H 14 /194. BD*( 1) C 11 - C 12 0.76 1.04 0.025 23. BD ( 1) C 12 - H 13 / 79. RY*( 2) C 7 1.49 1.81 0.047 23. BD ( 1) C 12 - H 13 /118. RY*( 1) C 11 1.16 1.76 0.040 23. BD ( 1) C 12 - H 13 /181. BD*( 1) C 3 - H 4 1.52 1.00 0.035 23. BD ( 1) C 12 - H 13 /184. BD*( 1) C 7 - C 8 4.11 1.06 0.059 23. BD ( 1) C 12 - H 13 /186. BD*( 1) C 7 - C 12 0.85 1.06 0.027 23. BD ( 1) C 12 - H 13 /192. BD*( 1) C 10 - C 11 3.33 1.06 0.053 23. BD ( 1) C 12 - H 13 /194. BD*( 1) C 11 - C 12 0.67 1.07 0.024 24. BD ( 1) N 15 - O 16 /108. RY*( 1) C 10 1.80 2.08 0.055 24. BD ( 1) N 15 - O 16 /140. RY*( 1) N 15 0.94 2.11 0.040 24. BD ( 1) N 15 - O 16 /189. BD*( 1) C 9 - C 10 0.75 1.53 0.030 24. BD ( 1) N 15 - O 16 /200. BD*( 1) N 15 - O 17 0.60 1.16 0.024 25. BD ( 2) N 15 - O 16 / 44. LP ( 3) O 17 3.60 0.20 0.046 25. BD ( 2) N 15 - O 16 /162. RY*( 3) O 17 0.61 1.46 0.027 25. BD ( 2) N 15 - O 16 /190. BD*( 2) C 9 - C 10 4.87 0.41 0.044 25. BD ( 2) N 15 - O 16 /199. BD*( 2) N 15 - O 16 2.57 0.31 0.030 26. BD ( 1) N 15 - O 17 /108. RY*( 1) C 10 0.89 1.78 0.036 26. BD ( 1) N 15 - O 17 /150. RY*( 1) O 16 0.67 1.83 0.031 26. BD ( 1) N 15 - O 17 /192. BD*( 1) C 10 - C 11 1.52 1.22 0.039 26. BD ( 1) N 15 - O 17 /198. BD*( 1) N 15 - O 16 0.75 1.11 0.026 26. BD ( 1) N 15 - O 17 /200. BD*( 1) N 15 - O 17 0.67 0.86 0.022 27. CR ( 1) C 1 / 55. RY*( 1) C 2 1.32 11.20 0.108 27. CR ( 1) C 1 /172. RY*( 1) H 20 0.60 10.84 0.072 27. CR ( 1) C 1 /173. RY*( 1) H 21 0.60 10.73 0.071 27. CR ( 1) C 1 /174. RY*( 1) H 22 0.60 10.73 0.071 28. CR ( 1) C 2 / 46. RY*( 2) C 1 1.19 10.86 0.101 28. CR ( 1) C 2 / 66. RY*( 2) C 3 1.19 10.86 0.101 28. CR ( 1) C 2 / 79. RY*( 2) C 7 1.00 11.46 0.096 29. CR ( 1) C 3 / 55. RY*( 1) C 2 1.32 11.20 0.108 29. CR ( 1) C 3 / 75. RY*( 1) H 4 0.60 10.84 0.072 29. CR ( 1) C 3 / 76. RY*( 1) H 5 0.60 10.73 0.071 29. CR ( 1) C 3 / 77. RY*( 1) H 6 0.60 10.73 0.071 30. CR ( 1) C 7 / 56. RY*( 2) C 2 1.74 11.10 0.124 30. CR ( 1) C 7 / 89. RY*( 2) C 8 1.39 10.91 0.110 30. CR ( 1) C 7 /129. RY*( 2) C 12 1.37 10.91 0.109 30. CR ( 1) C 7 /187. BD*( 1) C 8 - C 9 0.52 10.63 0.066 30. CR ( 1) C 7 /188. BD*( 1) C 8 - H 19 0.53 10.58 0.067 30. CR ( 1) C 7 /194. BD*( 1) C 11 - C 12 0.52 10.63 0.067 30. CR ( 1) C 7 /197. BD*( 1) C 12 - H 13 0.53 10.57 0.067 31. CR ( 1) C 8 / 78. RY*( 1) C 7 1.66 11.25 0.122 31. CR ( 1) C 8 / 79. RY*( 2) C 7 0.58 11.36 0.072 31. CR ( 1) C 8 / 98. RY*( 1) C 9 0.52 11.31 0.069 31. CR ( 1) C 8 / 99. RY*( 2) C 9 1.21 10.85 0.102 31. CR ( 1) C 8 /171. RY*( 1) H 19 0.61 10.75 0.072 31. CR ( 1) C 8 /180. BD*( 1) C 2 - C 7 0.86 10.45 0.085 31. CR ( 1) C 8 /186. BD*( 1) C 7 - C 12 0.87 10.60 0.086 31. CR ( 1) C 8 /189. BD*( 1) C 9 - C 10 0.68 10.61 0.076 32. CR ( 1) C 9 / 89. RY*( 2) C 8 1.22 10.89 0.103 32. CR ( 1) C 9 /108. RY*( 1) C 10 2.33 11.15 0.144 32. CR ( 1) C 9 /170. RY*( 1) H 18 0.66 10.69 0.075 32. CR ( 1) C 9 /184. BD*( 1) C 7 - C 8 0.72 10.59 0.078 32. CR ( 1) C 9 /188. BD*( 1) C 8 - H 19 0.55 10.55 0.068 32. CR ( 1) C 9 /192. BD*( 1) C 10 - C 11 0.86 10.59 0.086 32. CR ( 1) C 9 /193. BD*( 1) C 10 - N 15 0.77 10.33 0.082 33. CR ( 1) C 10 / 99. RY*( 2) C 9 1.55 10.90 0.116 33. CR ( 1) C 10 /119. RY*( 2) C 11 1.58 10.90 0.117 33. CR ( 1) C 10 /187. BD*( 1) C 8 - C 9 0.51 10.67 0.066 33. CR ( 1) C 10 /189. BD*( 1) C 9 - C 10 0.54 10.66 0.068 33. CR ( 1) C 10 /191. BD*( 1) C 9 - H 18 0.52 10.64 0.067 33. CR ( 1) C 10 /192. BD*( 1) C 10 - C 11 0.53 10.66 0.068 33. CR ( 1) C 10 /193. BD*( 1) C 10 - N 15 1.23 10.40 0.103 33. CR ( 1) C 10 /194. BD*( 1) C 11 - C 12 0.51 10.67 0.066 33. CR ( 1) C 10 /196. BD*( 1) C 11 - H 14 0.53 10.63 0.067 34. CR ( 1) C 11 /108. RY*( 1) C 10 1.08 11.15 0.098 34. CR ( 1) C 11 /109. RY*( 2) C 10 1.41 11.25 0.113 34. CR ( 1) C 11 /129. RY*( 2) C 12 1.25 10.89 0.104 34. CR ( 1) C 11 /139. RY*( 1) H 14 0.63 10.69 0.073 34. CR ( 1) C 11 /186. BD*( 1) C 7 - C 12 0.72 10.60 0.078 34. CR ( 1) C 11 /189. BD*( 1) C 9 - C 10 0.84 10.60 0.084 34. CR ( 1) C 11 /193. BD*( 1) C 10 - N 15 0.82 10.34 0.084 34. CR ( 1) C 11 /197. BD*( 1) C 12 - H 13 0.55 10.55 0.068 35. CR ( 1) C 12 / 78. RY*( 1) C 7 1.64 11.25 0.121 35. CR ( 1) C 12 / 79. RY*( 2) C 7 0.60 11.36 0.074 35. CR ( 1) C 12 /118. RY*( 1) C 11 0.51 11.31 0.068 35. CR ( 1) C 12 /119. RY*( 2) C 11 1.16 10.85 0.100 35. CR ( 1) C 12 /138. RY*( 1) H 13 0.61 10.75 0.072 35. CR ( 1) C 12 /180. BD*( 1) C 2 - C 7 0.86 10.45 0.085 35. CR ( 1) C 12 /184. BD*( 1) C 7 - C 8 0.87 10.61 0.086 35. CR ( 1) C 12 /192. BD*( 1) C 10 - C 11 0.69 10.60 0.077 36. CR ( 1) N 15 /109. RY*( 2) C 10 0.99 15.57 0.111 36. CR ( 1) N 15 /200. BD*( 1) N 15 - O 17 1.50 14.56 0.135 37. CR ( 1) O 16 /140. RY*( 1) N 15 3.58 20.06 0.240 37. CR ( 1) O 16 /193. BD*( 1) C 10 - N 15 0.93 19.22 0.122 38. CR ( 1) O 17 /193. BD*( 1) C 10 - N 15 0.53 19.23 0.092 39. LP*( 1) C 2 / 62. RY*( 8) C 2 0.52 1.43 0.049 39. LP*( 1) C 2 / 85. RY*( 8) C 7 0.67 1.48 0.056 39. LP*( 1) C 2 /177. BD*( 1) C 1 - H 21 1.44 0.61 0.052 39. LP*( 1) C 2 /178. BD*( 1) C 1 - H 22 1.44 0.61 0.052 39. LP*( 1) C 2 /182. BD*( 1) C 3 - H 5 1.44 0.61 0.052 39. LP*( 1) C 2 /183. BD*( 1) C 3 - H 6 1.44 0.61 0.052 39. LP*( 1) C 2 /185. BD*( 2) C 7 - C 8 22.42 0.15 0.077 40. LP ( 1) O 16 /140. RY*( 1) N 15 7.84 1.88 0.108 40. LP ( 1) O 16 /193. BD*( 1) C 10 - N 15 4.11 1.04 0.059 40. LP ( 1) O 16 /200. BD*( 1) N 15 - O 17 1.37 0.93 0.033 41. LP ( 2) O 16 /141. RY*( 2) N 15 2.69 2.07 0.069 41. LP ( 2) O 16 /143. RY*( 4) N 15 1.28 1.96 0.046 41. LP ( 2) O 16 /189. BD*( 1) C 9 - C 10 0.52 0.78 0.018 41. LP ( 2) O 16 /193. BD*( 1) C 10 - N 15 12.23 0.51 0.071 41. LP ( 2) O 16 /200. BD*( 1) N 15 - O 17 22.95 0.41 0.088 42. LP ( 1) O 17 /140. RY*( 1) N 15 1.47 1.93 0.048 42. LP ( 1) O 17 /143. RY*( 4) N 15 2.02 2.54 0.064 42. LP ( 1) O 17 /193. BD*( 1) C 10 - N 15 2.52 1.09 0.048 42. LP ( 1) O 17 /198. BD*( 1) N 15 - O 16 1.25 1.24 0.035 43. LP ( 2) O 17 /140. RY*( 1) N 15 0.60 1.32 0.025 43. LP ( 2) O 17 /144. RY*( 5) N 15 0.68 2.52 0.038 43. LP ( 2) O 17 /193. BD*( 1) C 10 - N 15 5.36 0.47 0.045 43. LP ( 2) O 17 /198. BD*( 1) N 15 - O 16 7.12 0.63 0.060 44. LP ( 3) O 17 /142. RY*( 3) N 15 1.28 2.02 0.053 44. LP ( 3) O 17 /148. RY*( 9) N 15 0.66 1.56 0.033 44. LP ( 3) O 17 /199. BD*( 2) N 15 - O 16 77.74 0.11 0.083 185. BD*( 2) C 7 - C 8 / 82. RY*( 5) C 7 0.75 1.18 0.058 185. BD*( 2) C 7 - C 8 / 90. RY*( 3) C 8 1.49 1.32 0.087 185. BD*( 2) C 7 - C 8 /102. RY*( 5) C 9 0.51 1.34 0.051 185. BD*( 2) C 7 - C 8 /195. BD*( 2) C 11 - C 12 173.83 0.01 0.075 190. BD*( 2) C 9 - C 10 /100. RY*( 3) C 9 1.39 1.25 0.093 190. BD*( 2) C 9 - C 10 /115. RY*( 8) C 10 0.90 1.07 0.069 195. BD*( 2) C 11 - C 12 /121. RY*( 4) C 11 0.57 1.61 0.081 195. BD*( 2) C 11 - C 12 /132. RY*( 5) C 12 1.12 1.18 0.098 199. BD*( 2) N 15 - O 16 /142. RY*( 3) N 15 3.20 1.91 0.132 199. BD*( 2) N 15 - O 16 /151. RY*( 2) O 16 2.94 1.14 0.098 199. BD*( 2) N 15 - O 16 /158. RY*( 9) O 16 0.69 2.11 0.065 199. BD*( 2) N 15 - O 16 /190. BD*( 2) C 9 - C 10 15.81 0.10 0.055 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H10NO2) 1. BD ( 1) C 1 - C 2 1.99061 -0.83121 186(v),78(v),181(v),65(v) 2. BD ( 1) C 1 - H 20 1.98618 -0.69929 179(v),188(r),56(v) 3. BD ( 1) C 1 - H 21 1.95215 -0.69654 39(v),180(v) 4. BD ( 1) C 1 - H 22 1.95215 -0.69654 39(v),180(v) 5. BD ( 1) C 2 - C 3 1.99063 -0.83132 184(v),78(v),176(v),45(v) 6. BD ( 1) C 2 - C 7 1.98275 -0.84992 194(v),187(v),184(g),186(g) 88(v),128(v),45(v),65(v) 7. BD ( 1) C 3 - H 4 1.98618 -0.69967 175(v),197(r),56(v) 8. BD ( 1) C 3 - H 5 1.95225 -0.69676 39(v),180(v) 9. BD ( 1) C 3 - H 6 1.95225 -0.69676 39(v),180(v) 10. BD ( 1) C 7 - C 8 1.98011 -0.88908 186(g),99(v),197(v),187(g) 191(v),180(g),55(v),179(v) 188(g),129(v),98(v) 11. BD ( 2) C 7 - C 8 1.52394 -0.44261 39(v),195(v),190(v),130(v) 102(v),62(v) 12. BD ( 1) C 7 - C 12 1.98009 -0.88974 184(g),119(v),188(v),194(g) 196(v),180(g),55(v),175(v) 197(g),89(v),118(v) 13. BD ( 1) C 8 - C 9 1.97688 -0.87156 193(v),180(v),184(g),189(g) 109(v),78(v),188(g),191(g) 79(v),108(v) 14. BD ( 1) C 8 - H 19 1.97880 -0.71857 186(v),189(v),176(r),79(v) 98(v),184(g),187(g) 15. BD ( 1) C 9 - C 10 1.98150 -0.88765 192(g),188(v),196(v),198(v) 89(v),187(g),191(g),88(v) 140(v),118(v),143(v) 16. BD ( 2) C 9 - C 10 1.54584 -0.43791 185(v),199(v),195(v),120(v) 92(v),145(v),102(g) 17. BD ( 1) C 9 - H 18 1.97935 -0.69469 192(v),184(v),109(v),88(v) 187(g),189(g),193(v) 18. BD ( 1) C 10 - C 11 1.98001 -0.89015 189(g),200(v),197(v),191(v) 140(v),194(g),129(v),196(g) 128(v),98(v) 19. BD ( 1) C 10 - N 15 1.98774 -0.95046 200(g),150(v),187(v),194(v) 98(v),161(v),118(v) 20. BD ( 1) C 11 - C 12 1.97635 -0.87338 193(v),180(v),108(v),186(g) 192(g),78(v),196(g),197(g) 79(v) 21. BD ( 2) C 11 - C 12 1.61526 -0.43502 190(v),185(v),82(v),115(v) 120(g) 22. BD ( 1) C 11 - H 14 1.97993 -0.69953 189(v),186(v),109(v),128(v) 194(g),192(g),193(v) 23. BD ( 1) C 12 - H 13 1.97866 -0.71987 184(v),192(v),181(r),79(v) 118(v),186(g),194(g) 24. BD ( 1) N 15 - O 16 1.99461 -1.18903 108(v),140(g),189(v),200(g) 25. BD ( 2) N 15 - O 16 1.98013 -0.58345 44(v),190(v),199(g),162(v) 26. BD ( 1) N 15 - O 17 1.98972 -0.88548 192(v),108(v),198(g),200(g) 150(v) 27. CR ( 1) C 1 1.99931 -10.25514 55(v),172(v),173(v),174(v) 28. CR ( 1) C 2 1.99927 -10.37328 46(v),66(v),79(v),186(v) 184(v) 29. CR ( 1) C 3 1.99931 -10.25538 55(v),76(v),77(v),75(v) 30. CR ( 1) C 7 1.99895 -10.28279 56(v),89(v),129(v),197(v) 188(v),194(v),187(v) 31. CR ( 1) C 8 1.99907 -10.26700 78(v),99(v),186(v),180(v) 189(v),171(v),79(v),98(v) 32. CR ( 1) C 9 1.99906 -10.25787 108(v),89(v),192(v),193(v) 184(v),170(v),188(v) 33. CR ( 1) C 10 1.99876 -10.32333 119(v),99(v),193(g),189(g) 192(g),196(v),191(v),187(v) 194(v) 34. CR ( 1) C 11 1.99906 -10.26035 109(v),129(v),108(v),193(v) 189(v),186(v),139(v),197(v) 35. CR ( 1) C 12 1.99907 -10.26843 78(v),119(v),184(v),180(v) 192(v),138(v),79(v),118(v) 36. CR ( 1) N 15 1.99950 -14.58205 200(g),109(v) 37. CR ( 1) O 16 1.99984 -19.14156 140(v),193(v) 38. CR ( 1) O 17 1.99994 -19.15371 193(v) 39. LP*( 1) C 2 0.50409 -0.32885 185(v),182(v),183(v),177(v) 178(v),85(v),62(g) 40. LP ( 1) O 16 1.98124 -0.96131 140(v),193(v),200(v) 41. LP ( 2) O 16 1.86293 -0.43848 200(v),193(v),141(v),143(v) 189(r) 42. LP ( 1) O 17 1.98772 -1.01514 193(v),143(v),140(v),198(v) 43. LP ( 2) O 17 1.94417 -0.39913 198(v),193(v),144(v),140(v) 44. LP ( 3) O 17 1.46486 -0.38105 199(v),142(v),148(v) 45. RY*( 1) C 1 0.00243 0.58835 46. RY*( 2) C 1 0.00045 0.48357 47. RY*( 3) C 1 0.00019 1.38206 48. RY*( 4) C 1 0.00005 1.32313 49. RY*( 5) C 1 0.00003 0.90828 50. RY*( 6) C 1 0.00002 2.01141 51. RY*( 7) C 1 0.00000 3.68515 52. RY*( 8) C 1 0.00000 1.69885 53. RY*( 9) C 1 0.00001 1.76366 54. RY*( 10) C 1 0.00000 1.89640 55. RY*( 1) C 2 0.00467 0.94200 56. RY*( 2) C 2 0.00163 0.81632 57. RY*( 3) C 2 0.00137 0.95427 58. RY*( 4) C 2 0.00042 1.71070 59. RY*( 5) C 2 0.00042 1.62386 60. RY*( 6) C 2 0.00032 0.95025 61. RY*( 7) C 2 0.00022 1.98335 62. RY*( 8) C 2 0.00006 1.10524 63. RY*( 9) C 2 0.00001 3.90521 64. RY*( 10) C 2 0.00001 2.01262 65. RY*( 1) C 3 0.00242 0.58846 66. RY*( 2) C 3 0.00045 0.48341 67. RY*( 3) C 3 0.00019 1.40592 68. RY*( 4) C 3 0.00005 1.32099 69. RY*( 5) C 3 0.00003 0.88349 70. RY*( 6) C 3 0.00002 2.01387 71. RY*( 7) C 3 0.00000 3.68417 72. RY*( 8) C 3 0.00000 1.69902 73. RY*( 9) C 3 0.00001 1.76318 74. RY*( 10) C 3 0.00000 1.89597 75. RY*( 1) H 4 0.00057 0.58181 76. RY*( 1) H 5 0.00053 0.47013 77. RY*( 1) H 6 0.00053 0.47013 78. RY*( 1) C 7 0.00574 0.98607 79. RY*( 2) C 7 0.00475 1.09129 80. RY*( 3) C 7 0.00080 1.69900 81. RY*( 4) C 7 0.00029 0.79267 82. RY*( 5) C 7 0.00028 1.00235 83. RY*( 6) C 7 0.00013 2.18479 84. RY*( 7) C 7 0.00008 2.08819 85. RY*( 8) C 7 0.00007 1.15143 86. RY*( 9) C 7 0.00005 3.55450 87. RY*( 10) C 7 0.00001 2.53448 88. RY*( 1) C 8 0.00428 1.07938 89. RY*( 2) C 8 0.00242 0.63006 90. RY*( 3) C 8 0.00097 1.14143 91. RY*( 4) C 8 0.00027 0.88747 92. RY*( 5) C 8 0.00025 1.09389 93. RY*( 6) C 8 0.00009 2.21387 94. RY*( 7) C 8 0.00004 3.51362 95. RY*( 8) C 8 0.00003 2.01925 96. RY*( 9) C 8 0.00001 1.51892 97. RY*( 10) C 8 0.00001 2.51614 98. RY*( 1) C 9 0.00497 1.04128 99. RY*( 2) C 9 0.00372 0.58071 100. RY*( 3) C 9 0.00053 1.08102 101. RY*( 4) C 9 0.00033 0.97720 102. RY*( 5) C 9 0.00033 1.15721 103. RY*( 6) C 9 0.00008 2.13959 104. RY*( 7) C 9 0.00004 3.33288 105. RY*( 8) C 9 0.00004 2.05009 106. RY*( 9) C 9 0.00001 1.54654 107. RY*( 10) C 9 0.00001 2.73523 108. RY*( 1) C 10 0.00725 0.89358 109. RY*( 2) C 10 0.00508 0.98812 110. RY*( 3) C 10 0.00082 0.76036 111. RY*( 4) C 10 0.00078 1.58616 112. RY*( 5) C 10 0.00067 1.37040 113. RY*( 6) C 10 0.00031 2.23609 114. RY*( 7) C 10 0.00019 2.01853 115. RY*( 8) C 10 0.00016 0.89918 116. RY*( 9) C 10 0.00005 3.47037 117. RY*( 10) C 10 0.00001 2.60093 118. RY*( 1) C 11 0.00491 1.04385 119. RY*( 2) C 11 0.00364 0.57909 120. RY*( 3) C 11 0.00055 0.77469 121. RY*( 4) C 11 0.00035 1.44415 122. RY*( 5) C 11 0.00032 0.96096 123. RY*( 6) C 11 0.00008 2.13567 124. RY*( 7) C 11 0.00003 3.32760 125. RY*( 8) C 11 0.00004 2.04354 126. RY*( 9) C 11 0.00001 1.55940 127. RY*( 10) C 11 0.00001 2.75215 128. RY*( 1) C 12 0.00430 1.07698 129. RY*( 2) C 12 0.00245 0.62844 130. RY*( 3) C 12 0.00074 1.22852 131. RY*( 4) C 12 0.00027 0.89777 132. RY*( 5) C 12 0.00027 1.01511 133. RY*( 6) C 12 0.00009 2.20633 134. RY*( 7) C 12 0.00004 3.44923 135. RY*( 8) C 12 0.00003 2.01476 136. RY*( 9) C 12 0.00001 1.50810 137. RY*( 10) C 12 0.00001 2.57419 138. RY*( 1) H 13 0.00069 0.48572 139. RY*( 1) H 14 0.00133 0.42711 140. RY*( 1) N 15 0.01311 0.91722 141. RY*( 2) N 15 0.00601 1.63098 142. RY*( 3) N 15 0.00556 1.64140 143. RY*( 4) N 15 0.00317 1.52126 144. RY*( 5) N 15 0.00130 2.12387 145. RY*( 6) N 15 0.00095 1.22258 146. RY*( 7) N 15 0.00019 1.40466 147. RY*( 8) N 15 0.00009 2.76023 148. RY*( 9) N 15 0.00001 1.17941 149. RY*( 10) N 15 0.00001 2.71623 150. RY*( 1) O 16 0.00252 0.94672 151. RY*( 2) O 16 0.00209 0.86787 152. RY*( 3) O 16 0.00079 1.49522 153. RY*( 4) O 16 0.00007 1.38325 154. RY*( 5) O 16 0.00001 3.14578 155. RY*( 6) O 16 0.00001 1.74502 156. RY*( 7) O 16 0.00002 1.68636 157. RY*( 8) O 16 0.00001 2.17416 158. RY*( 9) O 16 0.00000 1.83642 159. RY*( 10) O 16 0.00000 1.92328 160. RY*( 1) O 17 0.00179 1.40368 161. RY*( 2) O 17 0.00099 0.94055 162. RY*( 3) O 17 0.00070 0.87238 163. RY*( 4) O 17 0.00003 1.55859 164. RY*( 5) O 17 0.00000 3.27033 165. RY*( 6) O 17 0.00001 1.51153 166. RY*( 7) O 17 0.00000 1.77792 167. RY*( 8) O 17 0.00001 1.73137 168. RY*( 9) O 17 0.00001 2.05355 169. RY*( 10) O 17 0.00000 1.88429 170. RY*( 1) H 18 0.00153 0.43584 171. RY*( 1) H 19 0.00068 0.48713 172. RY*( 1) H 20 0.00057 0.58236 173. RY*( 1) H 21 0.00052 0.47037 174. RY*( 1) H 22 0.00052 0.47037 175. BD*( 1) C 1 - C 2 0.00999 0.16125 176. BD*( 1) C 1 - H 20 0.00718 0.28561 177. BD*( 1) C 1 - H 21 0.00465 0.27670 178. BD*( 1) C 1 - H 22 0.00465 0.27670 179. BD*( 1) C 2 - C 3 0.01003 0.16111 180. BD*( 1) C 2 - C 7 0.03108 0.18145 181. BD*( 1) C 3 - H 4 0.00717 0.28503 182. BD*( 1) C 3 - H 5 0.00467 0.27651 183. BD*( 1) C 3 - H 6 0.00467 0.27651 184. BD*( 1) C 7 - C 8 0.02022 0.33658 185. BD*( 2) C 7 - C 8 0.41418 -0.17798 190(v),195(v),39(v),90(g) 82(g),102(v) 186. BD*( 1) C 7 - C 12 0.02017 0.33595 187. BD*( 1) C 8 - C 9 0.01117 0.34722 188. BD*( 1) C 8 - H 19 0.01237 0.29355 189. BD*( 1) C 9 - C 10 0.01825 0.33814 190. BD*( 2) C 9 - C 10 0.31901 -0.16873 195(v),185(v),199(v),100(g) 115(g) 191. BD*( 1) C 9 - H 18 0.01127 0.31684 192. BD*( 1) C 10 - C 11 0.01888 0.33656 193. BD*( 1) C 10 - N 15 0.09368 0.07479 194. BD*( 1) C 11 - C 12 0.01087 0.34535 195. BD*( 2) C 11 - C 12 0.21877 -0.16527 190(v),185(v),132(g),121(g) 196. BD*( 1) C 11 - H 14 0.01103 0.30994 197. BD*( 1) C 12 - H 13 0.01239 0.29216 198. BD*( 1) N 15 - O 16 0.03227 0.22879 199. BD*( 2) N 15 - O 16 0.55636 -0.27203 44(v),190(v),142(g),151(g) 158(g) 200. BD*( 1) N 15 - O 17 0.09828 -0.02649 ------------------------------- Total Lewis 83.40612 ( 96.9839%) Valence non-Lewis 2.46735 ( 2.8690%) Rydberg non-Lewis 0.12653 ( 0.1471%) ------------------------------- Total unit 1 86.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C9H10N1O2(1+)\AVANAARTSEN\11- Mar-2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C9H10O2N(+1)\\1,1\C\C,1,1.54\C,2,1.54,1,120.\H,3,1.09,2,109.4 7122063,1,-180.,0\H,3,1.09,2,109.47122063,1,-60.,0\H,3,1.09,2,109.4712 2063,1,60.,0\C,2,1.54,1,120.,3,180.,0\C,7,1.4245,2,120.,1,0.,0\C,8,1.4 245,7,120.,2,-179.999997,0\C,9,1.4245,8,120.,7,-0.00000242,0\C,10,1.42 45,9,120.,8,0.00000085,0\C,11,1.4245,10,120.,9,0.,0\H,12,1.09,11,120., 10,179.9999988,0\H,11,1.09,10,120.,9,179.9999988,0\N,10,1.52,9,120.,8, 180.,0\O,15,1.258,10,120.,9,-179.9999991,0\O,15,1.48,10,120.,9,0.,0\H, 9,1.09,8,120.,7,180.,0\H,8,1.09,9,120.,10,180.,0\H,1,1.09,2,109.471220 63,3,-180.,0\H,1,1.09,2,109.47122063,3,-60.,0\H,1,1.09,2,109.47122063, 3,60.,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-553.7261635\RMSD=9.31 2e-09\Dipole=4.4036098,-0.0000001,-2.2352958\Quadrupole=7.2233216,-10. 8303934,3.6070718,-0.0000005,-6.1929052,0.0000003\PG=CS [SG(C9H6N1O2), X(H4)]\\@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 2 minutes 21.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 21.3 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 14:55:43 2019.