Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609250/Gau-26201.inp" -scrdir="/scratch/webmo-5066/609250/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26202. 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; ---------- C9H12N(+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 H 15 B15 10 A14 9 D13 0 H 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 1.07 B16 1.07 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 1 0 -5.117344 0.000000 5.564500 17 1 0 -6.043991 0.000000 3.959500 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 H 7.559820 6.510285 7.225474 6.621967 7.904681 17 H 7.225474 6.510285 7.559820 7.201716 8.224440 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 H 7.904681 4.990781 4.715683 3.510637 2.254263 17 H 8.224440 4.990781 4.202978 2.784228 2.254263 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 H 2.784228 4.202978 4.899157 2.550163 1.070000 17 H 3.510637 4.715683 5.663328 3.817705 1.070000 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 H 0.000000 17 H 1.853294 0.000000 18 H 3.817705 2.550163 0.000000 19 H 5.663328 4.899157 2.514500 0.000000 20 H 7.201716 6.621967 4.283463 1.769003 0.000000 21 H 8.224440 7.904681 5.742533 3.323315 1.779963 22 H 8.224440 7.904681 5.742533 3.323315 1.779963 21 22 21 H 0.000000 22 H 1.779963 0.000000 Stoichiometry C9H12N(1+) Framework group C2V[C2(CCCN),SGV'(C6H8),X(H4)] Deg. of freedom 20 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333679 0.000000 -2.932753 2 6 0 -0.000000 0.000000 -2.162753 3 6 0 1.333679 -0.000000 -2.932753 4 1 0 2.162166 -0.000000 -2.224439 5 1 0 1.391420 -0.889981 -3.559411 6 1 0 1.391420 0.889981 -3.559411 7 6 0 -0.000000 0.000000 -0.622753 8 6 0 -1.233653 0.000000 0.089497 9 6 0 -1.233653 0.000000 1.513997 10 6 0 0.000000 -0.000000 2.226247 11 6 0 1.233653 -0.000000 1.513997 12 6 0 1.233653 -0.000000 0.089497 13 1 0 2.177621 -0.000000 -0.455503 14 1 0 2.177621 -0.000000 2.058997 15 7 0 0.000000 -0.000000 3.746247 16 1 0 0.926647 -0.000000 4.281247 17 1 0 -0.926647 0.000000 4.281247 18 1 0 -2.177621 0.000000 2.058997 19 1 0 -2.177621 0.000000 -0.455503 20 1 0 -2.162166 0.000000 -2.224439 21 1 0 -1.391420 0.889981 -3.559411 22 1 0 -1.391420 -0.889981 -3.559411 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2188046 0.7343395 0.6024801 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 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 **** 17 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 **** 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 75 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 55 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 75 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 55 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.1652758286 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 174 RedAO= T EigKep= 4.91D-04 NBF= 75 18 55 26 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 75 18 55 26 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B1) (A1) (B1) (A1) (A1) (A1) (A1) (A1) (A1) (B1) (A1) (B1) (B1) (A1) (A1) (A1) (B1) (A1) (A1) (B2) (B1) (B1) (A2) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) Virtual (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (B1) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B1) (B1) (A1) (A1) (A1) (B1) (B1) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A2) (A2) (A1) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A1) (A1) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -404.656031457 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0128 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A1) (A1) (A1) (B1) (A1) (B1) (B1) (A1) (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B1) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) Virtual (B2) (A2) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (A1) (B1) (B1) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B1) (A1) (A1) (A1) (B1) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (A2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (A1) (A1) (B1) (B1) (A1) (B1) (A1) (A1) (A1) (A1) (B1) (A1) (B1) (A1) (B1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.52237 -10.44200 -10.42761 -10.38349 -10.37532 Alpha occ. eigenvalues -- -10.37530 -10.36322 -10.36321 -10.34949 -10.34948 Alpha occ. eigenvalues -- -1.04209 -1.00366 -0.95531 -0.90951 -0.88634 Alpha occ. eigenvalues -- -0.86397 -0.77667 -0.77561 -0.71187 -0.67442 Alpha occ. eigenvalues -- -0.65680 -0.62054 -0.61304 -0.60627 -0.59959 Alpha occ. eigenvalues -- -0.59256 -0.55788 -0.55745 -0.54886 -0.53817 Alpha occ. eigenvalues -- -0.53545 -0.51385 -0.50207 -0.46750 -0.41363 Alpha occ. eigenvalues -- -0.37996 Alpha virt. eigenvalues -- -0.27010 -0.17221 -0.13652 -0.08336 -0.06618 Alpha virt. eigenvalues -- -0.03489 -0.02859 -0.01808 -0.01064 -0.00775 Alpha virt. eigenvalues -- 0.00857 0.01628 0.03031 0.03698 0.03862 Alpha virt. eigenvalues -- 0.04919 0.06445 0.08003 0.11361 0.13680 Alpha virt. eigenvalues -- 0.15438 0.17383 0.18822 0.22763 0.31133 Alpha virt. eigenvalues -- 0.34133 0.34654 0.36719 0.38122 0.38354 Alpha virt. eigenvalues -- 0.38724 0.38778 0.39342 0.41639 0.42511 Alpha virt. eigenvalues -- 0.44364 0.45691 0.45807 0.47790 0.48062 Alpha virt. eigenvalues -- 0.51030 0.53268 0.53920 0.54161 0.56597 Alpha virt. eigenvalues -- 0.59839 0.60095 0.62998 0.63661 0.66165 Alpha virt. eigenvalues -- 0.67433 0.69831 0.70804 0.72462 0.72466 Alpha virt. eigenvalues -- 0.74575 0.75694 0.76801 0.78836 0.80749 Alpha virt. eigenvalues -- 0.81433 0.84733 0.84825 0.86458 0.87540 Alpha virt. eigenvalues -- 0.89235 0.94817 0.98856 0.98896 1.02438 Alpha virt. eigenvalues -- 1.08014 1.13776 1.17005 1.17922 1.19496 Alpha virt. eigenvalues -- 1.23376 1.25432 1.25660 1.28045 1.28846 Alpha virt. eigenvalues -- 1.29706 1.32744 1.33748 1.43475 1.51891 Alpha virt. eigenvalues -- 1.52437 1.57965 1.59446 1.59632 1.60568 Alpha virt. eigenvalues -- 1.65294 1.68100 1.74093 1.74858 1.75818 Alpha virt. eigenvalues -- 1.79264 1.83185 1.86809 1.87486 1.88791 Alpha virt. eigenvalues -- 1.89065 1.92491 1.95641 1.98648 2.00823 Alpha virt. eigenvalues -- 2.06066 2.09874 2.10675 2.13296 2.13729 Alpha virt. eigenvalues -- 2.15367 2.18979 2.20990 2.21474 2.21705 Alpha virt. eigenvalues -- 2.29865 2.37381 2.38446 2.43126 2.46318 Alpha virt. eigenvalues -- 2.46550 2.57470 2.63232 2.64324 2.69672 Alpha virt. eigenvalues -- 2.73077 2.91582 3.15924 3.58270 3.84138 Alpha virt. eigenvalues -- 3.91456 3.94152 3.99944 4.12924 4.14235 Alpha virt. eigenvalues -- 4.16084 4.28857 4.52194 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B1)--O Eigenvalues -- -14.52237 -10.44200 -10.42761 -10.38349 -10.37532 1 1 C 1S 0.00000 0.00103 -0.00000 -0.00008 -0.00006 2 2S 0.00000 -0.00008 -0.00000 -0.00006 -0.00002 3 2PX -0.00000 -0.00017 -0.00001 -0.00003 0.00002 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00018 0.00000 -0.00004 -0.00002 6 3S -0.00002 0.00288 0.00001 0.00002 0.00039 7 3PX -0.00001 0.00096 0.00005 0.00008 -0.00009 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00001 0.00139 -0.00009 -0.00023 0.00013 10 4XX 0.00000 -0.00043 0.00000 0.00004 -0.00000 11 4YY 0.00000 -0.00007 0.00000 -0.00004 -0.00002 12 4ZZ 0.00000 -0.00018 -0.00001 -0.00003 -0.00002 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 -0.00018 -0.00001 -0.00002 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00000 0.99307 0.00000 -0.00197 0.00000 17 2S -0.00000 0.04811 -0.00005 -0.00030 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00001 0.00003 -0.00026 0.00000 21 3S 0.00011 -0.01577 0.00130 0.00355 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00041 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00003 -0.00168 0.00070 0.00190 0.00000 25 4XX 0.00000 -0.00881 0.00001 -0.00020 0.00000 26 4YY -0.00000 -0.00893 -0.00001 -0.00016 0.00000 27 4ZZ 0.00000 -0.00890 0.00003 -0.00053 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00103 -0.00000 -0.00008 0.00006 32 2S 0.00000 -0.00008 -0.00000 -0.00006 0.00002 33 2PX 0.00000 0.00017 0.00001 0.00003 0.00002 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.00018 0.00000 -0.00004 0.00002 36 3S -0.00002 0.00288 0.00001 0.00002 -0.00039 37 3PX 0.00001 -0.00096 -0.00005 -0.00008 -0.00009 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00001 0.00139 -0.00009 -0.00023 -0.00013 40 4XX 0.00000 -0.00043 0.00000 0.00004 0.00000 41 4YY 0.00000 -0.00007 0.00000 -0.00004 0.00002 42 4ZZ 0.00000 -0.00018 -0.00001 -0.00003 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00018 0.00001 0.00002 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 47 2S -0.00000 -0.00048 0.00005 0.00001 0.00037 48 5 H 1S 0.00000 -0.00015 -0.00000 0.00001 0.00001 49 2S -0.00000 0.00040 -0.00002 -0.00005 -0.00000 50 6 H 1S 0.00000 -0.00015 -0.00000 0.00001 0.00001 51 2S -0.00000 0.00040 -0.00002 -0.00005 -0.00000 52 7 C 1S -0.00000 0.00168 -0.00012 0.99218 0.00000 53 2S -0.00002 -0.00024 -0.00028 0.04927 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00044 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ -0.00001 0.00031 -0.00009 0.00011 0.00000 57 3S 0.00032 0.00531 0.00425 -0.01902 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 -0.00301 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00027 -0.00326 0.00353 -0.00185 0.00000 61 4XX 0.00000 -0.00026 0.00004 -0.00893 0.00000 62 4YY -0.00000 -0.00023 -0.00010 -0.00923 0.00000 63 4ZZ -0.00000 -0.00053 -0.00003 -0.00916 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00016 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.00000 0.00001 0.00007 0.02667 0.70193 68 2S 0.00002 -0.00005 0.00018 0.00081 0.03493 69 2PX -0.00000 -0.00000 -0.00001 -0.00032 0.00027 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ -0.00001 0.00005 -0.00006 0.00014 0.00002 72 3S -0.00057 -0.00042 -0.00496 0.00668 -0.01118 73 3PX -0.00021 0.00012 -0.00279 0.00332 -0.00178 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ -0.00022 0.00019 -0.00157 -0.00006 -0.00059 76 4XX 0.00000 0.00009 0.00001 -0.00065 -0.00651 77 4YY 0.00000 -0.00003 0.00005 -0.00044 -0.00665 78 4ZZ 0.00000 -0.00001 0.00006 -0.00054 -0.00649 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ -0.00001 0.00001 0.00001 0.00015 -0.00003 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S -0.00000 -0.00002 0.00318 0.00031 0.01319 83 2S 0.00001 -0.00008 -0.00054 0.00010 0.00032 84 2PX -0.00001 -0.00002 -0.00031 0.00000 -0.00001 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00002 0.00001 -0.00011 0.00003 0.00021 87 3S 0.00061 0.00043 0.00938 -0.00291 0.00407 88 3PX 0.00043 0.00037 0.00507 -0.00188 0.00099 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ -0.00041 -0.00021 -0.00114 0.00086 -0.00125 91 4XX -0.00001 -0.00001 -0.00033 0.00002 -0.00026 92 4YY -0.00001 -0.00004 -0.00028 0.00003 -0.00024 93 4ZZ -0.00004 0.00001 -0.00036 0.00006 -0.00042 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ -0.00002 -0.00000 -0.00015 -0.00001 -0.00002 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00001 -0.00001 0.99299 0.00002 0.00000 98 2S 0.00006 0.00002 0.04852 -0.00021 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00022 0.00002 0.00007 0.00004 0.00000 102 3S -0.00079 -0.00057 -0.01903 0.00309 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00105 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00071 0.00016 0.00622 -0.00219 0.00000 106 4XX 0.00002 -0.00000 -0.00884 0.00001 0.00000 107 4YY 0.00001 -0.00000 -0.00911 -0.00008 0.00000 108 4ZZ 0.00028 -0.00001 -0.00887 -0.00003 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00002 0.00318 0.00031 -0.01319 113 2S 0.00001 -0.00008 -0.00054 0.00010 -0.00032 114 2PX 0.00001 0.00002 0.00031 -0.00000 -0.00001 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00002 0.00001 -0.00011 0.00003 -0.00021 117 3S 0.00061 0.00043 0.00938 -0.00291 -0.00407 118 3PX -0.00043 -0.00037 -0.00507 0.00188 0.00099 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ -0.00041 -0.00021 -0.00114 0.00086 0.00125 121 4XX -0.00001 -0.00001 -0.00033 0.00002 0.00026 122 4YY -0.00001 -0.00004 -0.00028 0.00003 0.00024 123 4ZZ -0.00004 0.00001 -0.00036 0.00006 0.00042 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00002 0.00000 0.00015 0.00001 -0.00002 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 C 1S 0.00000 0.00001 0.00007 0.02667 -0.70193 128 2S 0.00002 -0.00005 0.00018 0.00081 -0.03493 129 2PX 0.00000 0.00000 0.00001 0.00032 0.00027 130 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PZ -0.00001 0.00005 -0.00006 0.00014 -0.00002 132 3S -0.00057 -0.00042 -0.00496 0.00668 0.01118 133 3PX 0.00021 -0.00012 0.00279 -0.00332 -0.00178 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ -0.00022 0.00019 -0.00157 -0.00006 0.00059 136 4XX 0.00000 0.00009 0.00001 -0.00065 0.00651 137 4YY 0.00000 -0.00003 0.00005 -0.00044 0.00665 138 4ZZ 0.00000 -0.00001 0.00006 -0.00054 0.00649 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00001 -0.00001 -0.00001 -0.00015 -0.00003 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 H 1S -0.00000 -0.00001 -0.00011 -0.00004 0.00030 143 2S -0.00006 0.00023 -0.00071 0.00055 -0.00118 144 14 H 1S 0.00003 0.00002 0.00005 -0.00008 0.00003 145 2S 0.00022 0.00015 0.00119 -0.00047 -0.00020 146 15 N 1S 0.99276 -0.00001 -0.00007 -0.00001 0.00000 147 2S 0.03438 -0.00002 0.00014 -0.00006 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00004 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ -0.00001 0.00001 0.00013 0.00000 0.00000 151 3S 0.00359 0.00009 0.00001 0.00074 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 -0.00042 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00030 -0.00006 0.00064 -0.00030 0.00000 155 4XX -0.00810 -0.00001 -0.00002 -0.00002 0.00000 156 4YY -0.00815 -0.00002 0.00005 -0.00003 0.00000 157 4ZZ -0.00825 0.00000 -0.00071 -0.00001 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00030 -0.00000 -0.00004 -0.00001 0.00008 162 2S -0.00054 0.00000 -0.00019 0.00003 0.00007 163 17 H 1S 0.00030 -0.00000 -0.00004 -0.00001 -0.00008 164 2S -0.00054 0.00000 -0.00019 0.00003 -0.00007 165 18 H 1S 0.00003 0.00002 0.00005 -0.00008 -0.00003 166 2S 0.00022 0.00015 0.00119 -0.00047 0.00020 167 19 H 1S -0.00000 -0.00001 -0.00011 -0.00004 -0.00030 168 2S -0.00006 0.00023 -0.00071 0.00055 0.00118 169 20 H 1S 0.00000 -0.00012 0.00000 0.00000 -0.00000 170 2S -0.00000 -0.00048 0.00005 0.00001 -0.00037 171 21 H 1S 0.00000 -0.00015 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1S -0.00142 0.02531 0.05981 0.00000 0.01944 162 2S -0.00032 0.00278 0.02039 0.00000 0.00687 163 17 H 1S -0.00142 0.02531 0.05981 -0.00000 0.01944 164 2S -0.00032 0.00278 0.02039 -0.00000 0.00687 165 18 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 166 2S 0.00001 -0.00025 0.00009 -0.00000 -0.00040 167 19 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 168 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 151 152 153 154 155 151 3S 0.53401 152 3PX 0.00000 0.14820 153 3PY 0.00000 0.00000 0.43505 154 3PZ 0.00000 0.00000 0.00000 0.14658 155 4XX 0.00847 0.00000 0.00000 0.00000 0.00122 156 4YY -0.01363 0.00000 0.00000 0.00000 -0.00015 157 4ZZ 0.00388 0.00000 0.00000 0.00000 -0.00002 158 4XY 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0.00125 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 161 16 H 1S -0.00066 -0.00019 -0.00000 0.00289 0.00000 162 2S -0.00014 -0.00040 -0.00000 0.00037 0.00000 163 17 H 1S -0.00066 -0.00019 -0.00000 0.00289 -0.00000 164 2S -0.00014 -0.00040 -0.00000 0.00037 -0.00000 165 18 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 166 2S 0.00001 -0.00002 -0.00000 -0.00004 0.00000 167 19 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 168 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 161 162 163 164 165 161 16 H 1S 0.18906 162 2S 0.05548 0.04535 163 17 H 1S -0.00063 -0.00506 0.18906 164 2S -0.00506 -0.00793 0.05548 0.04535 165 18 H 1S 0.00000 0.00000 0.00000 0.00040 0.21276 166 2S -0.00000 -0.00001 0.00039 0.00274 0.09484 167 19 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00001 168 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00061 169 20 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 172 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 173 22 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 174 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 166 167 168 169 170 166 2S 0.11253 167 19 H 1S -0.00058 0.21559 168 2S -0.00237 0.09332 0.11159 169 20 H 1S 0.00000 -0.00003 0.00214 0.21522 170 2S 0.00001 0.00161 0.00652 0.09202 0.10429 171 21 H 1S -0.00000 0.00000 -0.00002 -0.00040 -0.00497 172 2S -0.00000 0.00002 -0.00016 -0.00530 -0.01133 173 22 H 1S -0.00000 0.00000 -0.00002 -0.00040 -0.00497 174 2S -0.00000 0.00002 -0.00016 -0.00530 -0.01133 171 172 173 174 171 21 H 1S 0.20702 172 2S 0.08628 0.09429 173 22 H 1S -0.00028 -0.00434 0.20702 174 2S -0.00434 -0.01063 0.08628 0.09429 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.67760 3 2PX 0.68210 4 2PY 0.73475 5 2PZ 0.72810 6 3S 0.66827 7 3PX 0.27765 8 3PY 0.38366 9 3PZ 0.34366 10 4XX -0.00122 11 4YY 0.00776 12 4ZZ 0.00050 13 4XY 0.00107 14 4XZ 0.01018 15 4YZ 0.00918 16 2 C 1S 1.99224 17 2S 0.74970 18 2PX 0.75876 19 2PY 0.34994 20 2PZ 0.73602 21 3S 0.58751 22 3PX 0.16938 23 3PY 0.27964 24 3PZ 0.23293 25 4XX 0.00296 26 4YY -0.02327 27 4ZZ 0.00235 28 4XY 0.00398 29 4XZ 0.01164 30 4YZ 0.00564 31 3 C 1S 1.99190 32 2S 0.67760 33 2PX 0.68210 34 2PY 0.73475 35 2PZ 0.72810 36 3S 0.66827 37 3PX 0.27765 38 3PY 0.38366 39 3PZ 0.34366 40 4XX -0.00122 41 4YY 0.00776 42 4ZZ 0.00050 43 4XY 0.00107 44 4XZ 0.01018 45 4YZ 0.00918 46 4 H 1S 0.52936 47 2S 0.27369 48 5 H 1S 0.51342 49 2S 0.25847 50 6 H 1S 0.51342 51 2S 0.25847 52 7 C 1S 1.99189 53 2S 0.71144 54 2PX 0.75961 55 2PY 0.58916 56 2PZ 0.70062 57 3S 0.47852 58 3PX 0.06897 59 3PY 0.43247 60 3PZ 0.14598 61 4XX 0.00344 62 4YY -0.02311 63 4ZZ 0.00400 64 4XY 0.00623 65 4XZ 0.01292 66 4YZ 0.00259 67 8 C 1S 1.99194 68 2S 0.71914 69 2PX 0.75918 70 2PY 0.52071 71 2PZ 0.75477 72 3S 0.54329 73 3PX 0.22999 74 3PY 0.39158 75 3PZ 0.23779 76 4XX 0.01003 77 4YY -0.02469 78 4ZZ 0.00322 79 4XY 0.00279 80 4XZ 0.01341 81 4YZ 0.00550 82 9 C 1S 1.99185 83 2S 0.70901 84 2PX 0.74370 85 2PY 0.57742 86 2PZ 0.74258 87 3S 0.53258 88 3PX 0.21167 89 3PY 0.42992 90 3PZ 0.22075 91 4XX 0.00985 92 4YY -0.02440 93 4ZZ 0.00369 94 4XY 0.00256 95 4XZ 0.01342 96 4YZ 0.00378 97 10 C 1S 1.99197 98 2S 0.73249 99 2PX 0.79323 100 2PY 0.51653 101 2PZ 0.64598 102 3S 0.44385 103 3PX 0.08478 104 3PY 0.34156 105 3PZ 0.05693 106 4XX 0.00397 107 4YY -0.02512 108 4ZZ 0.00840 109 4XY 0.00608 110 4XZ 0.01388 111 4YZ 0.01099 112 11 C 1S 1.99185 113 2S 0.70901 114 2PX 0.74370 115 2PY 0.57742 116 2PZ 0.74258 117 3S 0.53258 118 3PX 0.21167 119 3PY 0.42992 120 3PZ 0.22075 121 4XX 0.00985 122 4YY -0.02440 123 4ZZ 0.00369 124 4XY 0.00256 125 4XZ 0.01342 126 4YZ 0.00378 127 12 C 1S 1.99194 128 2S 0.71914 129 2PX 0.75918 130 2PY 0.52071 131 2PZ 0.75477 132 3S 0.54329 133 3PX 0.22999 134 3PY 0.39158 135 3PZ 0.23779 136 4XX 0.01003 137 4YY -0.02469 138 4ZZ 0.00322 139 4XY 0.00279 140 4XZ 0.01341 141 4YZ 0.00550 142 13 H 1S 0.52732 143 2S 0.27885 144 14 H 1S 0.52309 145 2S 0.28656 146 15 N 1S 1.99163 147 2S 0.76035 148 2PX 0.77691 149 2PY 0.96554 150 2PZ 0.72583 151 3S 0.91033 152 3PX 0.47115 153 3PY 0.74681 154 3PZ 0.41327 155 4XX 0.02275 156 4YY -0.02637 157 4ZZ 0.01159 158 4XY 0.00003 159 4XZ 0.00975 160 4YZ 0.00189 161 16 H 1S 0.46779 162 2S 0.15181 163 17 H 1S 0.46779 164 2S 0.15181 165 18 H 1S 0.52309 166 2S 0.28656 167 19 H 1S 0.52732 168 2S 0.27885 169 20 H 1S 0.52936 170 2S 0.27369 171 21 H 1S 0.51342 172 2S 0.25847 173 22 H 1S 0.51342 174 2S 0.25847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.174793 0.356763 -0.063778 0.003865 -0.001160 -0.001160 2 C 0.356763 4.906927 0.356763 -0.027497 -0.024603 -0.024603 3 C -0.063778 0.356763 5.174793 0.363544 0.363300 0.363300 4 H 0.003865 -0.027497 0.363544 0.503545 -0.022009 -0.022009 5 H -0.001160 -0.024603 0.363300 -0.022009 0.473872 -0.019586 6 H -0.001160 -0.024603 0.363300 -0.022009 -0.019586 0.473872 7 C -0.036369 0.471657 -0.036369 -0.011815 0.000837 0.000837 8 C -0.014125 -0.035982 0.004554 -0.000151 -0.000086 -0.000086 9 C 0.000738 0.004177 -0.000118 0.000002 0.000003 0.000003 10 C -0.000015 0.000225 -0.000015 -0.000008 0.000000 0.000000 11 C -0.000118 0.004177 0.000738 0.000421 -0.000007 -0.000007 12 C 0.004554 -0.035982 -0.014125 0.005133 0.000019 0.000019 13 H 0.000039 -0.007839 0.000969 0.010233 -0.000160 -0.000160 14 H 0.000001 -0.000108 0.000005 0.000014 -0.000000 -0.000000 15 N 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 17 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 H 0.000005 -0.000108 0.000001 0.000000 -0.000000 -0.000000 19 H 0.000969 -0.007839 0.000039 0.000007 -0.000006 -0.000006 20 H 0.363544 -0.027497 0.003865 -0.000138 -0.000045 -0.000045 21 H 0.363300 -0.024603 -0.001160 -0.000045 -0.000004 0.001524 22 H 0.363300 -0.024603 -0.001160 -0.000045 0.001524 -0.000004 7 8 9 10 11 12 1 C -0.036369 -0.014125 0.000738 -0.000015 -0.000118 0.004554 2 C 0.471657 -0.035982 0.004177 0.000225 0.004177 -0.035982 3 C -0.036369 0.004554 -0.000118 -0.000015 0.000738 -0.014125 4 H -0.011815 -0.000151 0.000002 -0.000008 0.000421 0.005133 5 H 0.000837 -0.000086 0.000003 0.000000 -0.000007 0.000019 6 H 0.000837 -0.000086 0.000003 0.000000 -0.000007 0.000019 7 C 4.719328 0.470236 -0.029657 -0.019475 -0.029657 0.470236 8 C 0.470236 4.984063 0.526441 -0.019036 -0.033684 -0.059397 9 C -0.029657 0.526441 4.963596 0.493446 -0.045654 -0.033684 10 C -0.019475 -0.019036 0.493446 4.483335 0.493446 -0.019036 11 C -0.029657 -0.033684 -0.045654 0.493446 4.963596 0.526441 12 C 0.470236 -0.059397 -0.033684 -0.019036 0.526441 4.984063 13 H -0.040237 0.004190 0.000356 0.002494 -0.025731 0.351953 14 H 0.002711 0.000333 0.004235 -0.035498 0.357671 -0.029079 15 N 0.000136 0.003442 -0.048864 0.315763 -0.048864 0.003442 16 H 0.000001 -0.000073 0.002276 -0.018548 -0.001241 -0.000040 17 H 0.000001 -0.000040 -0.001241 -0.018548 0.002276 -0.000073 18 H 0.002711 -0.029079 0.357671 -0.035498 0.004235 0.000333 19 H -0.040237 0.351953 -0.025731 0.002494 0.000356 0.004190 20 H -0.011815 0.005133 0.000421 -0.000008 0.000002 -0.000151 21 H 0.000837 0.000019 -0.000007 0.000000 0.000003 -0.000086 22 H 0.000837 0.000019 -0.000007 0.000000 0.000003 -0.000086 13 14 15 16 17 18 1 C 0.000039 0.000001 0.000000 -0.000000 0.000000 0.000005 2 C -0.007839 -0.000108 0.000000 -0.000000 -0.000000 -0.000108 3 C 0.000969 0.000005 0.000000 0.000000 -0.000000 0.000001 4 H 0.010233 0.000014 -0.000000 0.000000 0.000000 0.000000 5 H -0.000160 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 6 H -0.000160 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 C -0.040237 0.002711 0.000136 0.000001 0.000001 0.002711 8 C 0.004190 0.000333 0.003442 -0.000073 -0.000040 -0.029079 9 C 0.000356 0.004235 -0.048864 0.002276 -0.001241 0.357671 10 C 0.002494 -0.035498 0.315763 -0.018548 -0.018548 -0.035498 11 C -0.025731 0.357671 -0.048864 -0.001241 0.002276 0.004235 12 C 0.351953 -0.029079 0.003442 -0.000040 -0.000073 0.000333 13 H 0.513815 -0.003574 -0.000059 -0.000001 0.000001 0.000010 14 H -0.003574 0.514961 -0.005435 0.003524 -0.000010 -0.000112 15 N -0.000059 -0.005435 6.953329 0.307025 0.307025 -0.005435 16 H -0.000001 0.003524 0.307025 0.345365 -0.018680 -0.000010 17 H 0.000001 -0.000010 0.307025 -0.018680 0.345365 0.003524 18 H 0.000010 -0.000112 -0.005435 -0.000010 0.003524 0.514961 19 H -0.000127 0.000010 -0.000059 0.000001 -0.000001 -0.003574 20 H 0.000007 0.000000 -0.000000 0.000000 0.000000 0.000014 21 H -0.000006 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000006 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 1 C 0.000969 0.363544 0.363300 0.363300 2 C -0.007839 -0.027497 -0.024603 -0.024603 3 C 0.000039 0.003865 -0.001160 -0.001160 4 H 0.000007 -0.000138 -0.000045 -0.000045 5 H -0.000006 -0.000045 -0.000004 0.001524 6 H -0.000006 -0.000045 0.001524 -0.000004 7 C -0.040237 -0.011815 0.000837 0.000837 8 C 0.351953 0.005133 0.000019 0.000019 9 C -0.025731 0.000421 -0.000007 -0.000007 10 C 0.002494 -0.000008 0.000000 0.000000 11 C 0.000356 0.000002 0.000003 0.000003 12 C 0.004190 -0.000151 -0.000086 -0.000086 13 H -0.000127 0.000007 -0.000006 -0.000006 14 H 0.000010 0.000000 -0.000000 -0.000000 15 N -0.000059 -0.000000 -0.000000 -0.000000 16 H 0.000001 0.000000 0.000000 0.000000 17 H -0.000001 0.000000 -0.000000 -0.000000 18 H -0.003574 0.000014 -0.000000 -0.000000 19 H 0.513815 0.010233 -0.000160 -0.000160 20 H 0.010233 0.503545 -0.022009 -0.022009 21 H -0.000160 -0.022009 0.473872 -0.019586 22 H -0.000160 -0.022009 -0.019586 0.473872 Mulliken charges: 1 1 C -0.515145 2 C 0.140574 3 C -0.515145 4 H 0.196954 5 H 0.228111 6 H 0.228111 7 C 0.115265 8 C -0.158647 9 C -0.168402 10 C 0.374480 11 C -0.168402 12 C -0.158647 13 H 0.193831 14 H 0.190350 15 N -0.781446 16 H 0.380400 17 H 0.380400 18 H 0.190350 19 H 0.193831 20 H 0.196954 21 H 0.228111 22 H 0.228111 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.138031 2 C 0.140574 3 C 0.138031 7 C 0.115265 8 C 0.035184 9 C 0.021948 10 C 0.374480 11 C 0.021948 12 C 0.035184 15 N -0.020647 Electronic spatial extent (au): = 1848.4812 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0263 Tot= 0.0263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2313 YY= -61.0505 ZZ= -8.5901 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6074 YY= -23.4265 ZZ= 29.0339 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 59.8585 XYY= 0.0000 XXY= 0.0000 XXZ= 8.4687 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.3957 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.6027 YYYY= -73.0436 ZZZZ= -1077.3791 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -98.8003 XXZZ= -286.0063 YYZZ= -320.2200 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.791652758286D+02 E-N=-1.881953687316D+03 KE= 3.995289628898D+02 Symmetry A1 KE= 2.663800972427D+02 Symmetry A2 KE= 4.319197894138D+00 Symmetry B1 KE= 1.196722823774D+02 Symmetry B2 KE= 9.157385375639D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.522372 21.962956 2 (A1)--O -10.442000 15.891203 3 (A1)--O -10.427615 15.888309 4 (A1)--O -10.383488 15.883545 5 (B1)--O -10.375316 15.882193 6 (A1)--O -10.375302 15.883516 7 (B1)--O -10.363217 15.881914 8 (A1)--O -10.363215 15.882735 9 (B1)--O -10.349493 15.882401 10 (A1)--O -10.349484 15.881000 11 (A1)--O -1.042092 1.632233 12 (A1)--O -1.003661 1.582465 13 (A1)--O -0.955310 1.488684 14 (B1)--O -0.909508 1.554594 15 (A1)--O -0.886336 1.664722 16 (B1)--O -0.863975 1.367559 17 (B1)--O -0.776667 1.449504 18 (A1)--O -0.775610 1.534207 19 (A1)--O -0.711867 1.352243 20 (A1)--O -0.674415 1.213501 21 (B1)--O -0.656797 1.299578 22 (A1)--O -0.620537 1.389629 23 (A1)--O -0.613036 1.229025 24 (B1)--O -0.606272 1.379469 25 (B2)--O -0.599591 0.916964 26 (B1)--O -0.592562 1.163975 27 (B1)--O -0.557880 1.332076 28 (A2)--O -0.557453 1.029975 29 (A1)--O -0.548857 1.384397 30 (B1)--O -0.538167 1.237755 31 (B2)--O -0.535446 0.984294 32 (A1)--O -0.513846 1.445679 33 (B1)--O -0.502067 1.405124 34 (B2)--O -0.467497 1.217266 35 (A2)--O -0.413628 1.129624 36 (B2)--O -0.379963 1.460168 37 (B2)--V -0.270103 1.404546 38 (A2)--V -0.172205 1.363997 39 (B2)--V -0.136518 1.585513 40 (A1)--V -0.083363 1.402304 41 (A1)--V -0.066182 1.096899 42 (B1)--V -0.034888 1.059934 43 (A1)--V -0.028592 1.023234 44 (A1)--V -0.018083 1.194892 45 (B2)--V -0.010636 1.669977 46 (B1)--V -0.007749 1.161011 47 (B1)--V 0.008572 1.251588 48 (A1)--V 0.016285 1.887042 49 (B2)--V 0.030309 1.068166 50 (B1)--V 0.036977 1.198428 51 (A2)--V 0.038620 0.934044 52 (A1)--V 0.049188 1.967992 53 (A1)--V 0.064452 1.715322 54 (B1)--V 0.080032 1.564194 55 (A1)--V 0.113614 1.981421 56 (B1)--V 0.136803 1.455813 57 (B1)--V 0.154379 1.602043 58 (A1)--V 0.173832 1.923466 59 (B1)--V 0.188221 1.686749 60 (A1)--V 0.227631 1.975792 61 (B1)--V 0.311333 1.643185 62 (A1)--V 0.341334 2.025699 63 (B2)--V 0.346537 1.954075 64 (A1)--V 0.367195 2.386461 65 (A2)--V 0.381221 1.818999 66 (A1)--V 0.383536 1.962627 67 (A1)--V 0.387238 2.050836 68 (B1)--V 0.387784 2.294834 69 (B2)--V 0.393424 2.034863 70 (B1)--V 0.416394 2.394656 71 (A1)--V 0.425107 1.986711 72 (A1)--V 0.443643 2.104362 73 (A2)--V 0.456911 2.031209 74 (B1)--V 0.458072 1.963652 75 (A1)--V 0.477897 1.887618 76 (B2)--V 0.480620 2.168911 77 (A1)--V 0.510299 2.025322 78 (B1)--V 0.532681 2.634317 79 (B2)--V 0.539202 2.075319 80 (A2)--V 0.541612 2.067803 81 (B2)--V 0.565973 2.196684 82 (B2)--V 0.598389 2.574612 83 (B1)--V 0.600948 1.910121 84 (A1)--V 0.629979 2.350427 85 (B2)--V 0.636606 2.253011 86 (A1)--V 0.661654 2.643261 87 (B1)--V 0.674326 2.885757 88 (B1)--V 0.698313 2.740676 89 (A1)--V 0.708040 2.731326 90 (B1)--V 0.724623 2.500042 91 (B2)--V 0.724657 2.447754 92 (A1)--V 0.745749 2.592614 93 (A2)--V 0.756941 2.525478 94 (B1)--V 0.768009 2.406588 95 (A1)--V 0.788358 2.460961 96 (A1)--V 0.807491 2.506092 97 (B1)--V 0.814326 2.536249 98 (B1)--V 0.847331 2.599088 99 (A1)--V 0.848248 2.348725 100 (A1)--V 0.864581 2.262406 101 (A1)--V 0.875396 2.571494 102 (B1)--V 0.892355 2.602264 103 (B1)--V 0.948168 2.415490 104 (A1)--V 0.988563 2.204531 105 (B1)--V 0.988955 2.440039 106 (A1)--V 1.024379 2.292845 107 (A2)--V 1.080145 2.384536 108 (B2)--V 1.137759 2.442146 109 (B1)--V 1.170053 2.562828 110 (A1)--V 1.179219 2.447855 111 (B2)--V 1.194959 2.494965 112 (A1)--V 1.233760 2.563030 113 (A2)--V 1.254317 2.585705 114 (B1)--V 1.256602 2.524680 115 (B2)--V 1.280446 2.603841 116 (B1)--V 1.288456 2.548212 117 (A2)--V 1.297055 2.639674 118 (A1)--V 1.327443 2.653939 119 (A2)--V 1.337481 2.677199 120 (B1)--V 1.434753 2.898456 121 (A2)--V 1.518912 2.811049 122 (A1)--V 1.524368 3.114998 123 (A1)--V 1.579646 3.231312 124 (A1)--V 1.594456 3.034922 125 (B1)--V 1.596322 3.181204 126 (B2)--V 1.605681 2.890031 127 (B1)--V 1.652939 3.197743 128 (A1)--V 1.681000 3.155025 129 (B1)--V 1.740927 3.281909 130 (A1)--V 1.748582 3.189086 131 (B2)--V 1.758180 3.069285 132 (B1)--V 1.792641 3.472600 133 (A1)--V 1.831848 3.530429 134 (B2)--V 1.868085 3.227178 135 (A2)--V 1.874856 3.276183 136 (B1)--V 1.887909 3.468212 137 (A1)--V 1.890653 3.380723 138 (A1)--V 1.924908 3.423042 139 (A2)--V 1.956412 3.312441 140 (B1)--V 1.986480 3.533397 141 (A1)--V 2.008231 3.524560 142 (B2)--V 2.060664 3.576898 143 (A2)--V 2.098740 3.532235 144 (B2)--V 2.106752 3.514163 145 (B1)--V 2.132955 3.677537 146 (B2)--V 2.137289 3.549089 147 (B1)--V 2.153670 3.733170 148 (A1)--V 2.189794 3.624970 149 (A2)--V 2.209904 3.713889 150 (A1)--V 2.214735 3.785816 151 (B2)--V 2.217048 3.635017 152 (A1)--V 2.298649 3.870894 153 (A1)--V 2.373810 4.232844 154 (B1)--V 2.384464 4.086848 155 (A2)--V 2.431257 3.875382 156 (B1)--V 2.463185 4.137667 157 (A1)--V 2.465499 4.286272 158 (A1)--V 2.574704 4.445594 159 (A1)--V 2.632319 4.453627 160 (B1)--V 2.643236 4.459723 161 (B1)--V 2.696720 4.582724 162 (A1)--V 2.730774 4.414658 163 (B1)--V 2.915823 4.889485 164 (A1)--V 3.159238 5.157819 165 (A1)--V 3.582700 9.814588 166 (A1)--V 3.841384 10.061247 167 (A1)--V 3.914556 10.137610 168 (B1)--V 3.941516 10.137994 169 (A1)--V 3.999438 10.154419 170 (B1)--V 4.129242 10.298130 171 (A1)--V 4.142346 10.110005 172 (B1)--V 4.160837 10.143090 173 (A1)--V 4.288570 10.164236 174 (A1)--V 4.521940 10.394691 Total kinetic energy from orbitals= 3.995289628898D+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: C9H12N(+1) Storage needed: 92476 in NPA, 122125 in NBO ( 104854960 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99932 -10.21754 2 C 1 S Val( 2S) 1.11879 -0.43346 3 C 1 S Ryd( 3S) 0.00026 1.13688 4 C 1 S Ryd( 4S) 0.00001 4.07719 5 C 1 px Val( 2p) 1.10949 -0.24469 6 C 1 px Ryd( 3p) 0.00185 0.43532 7 C 1 py Val( 2p) 1.26777 -0.25564 8 C 1 py Ryd( 3p) 0.00016 0.48100 9 C 1 pz Val( 2p) 1.22346 -0.25163 10 C 1 pz Ryd( 3p) 0.00211 0.46809 11 C 1 dxy Ryd( 3d) 0.00011 1.59761 12 C 1 dxz Ryd( 3d) 0.00096 2.08387 13 C 1 dyz Ryd( 3d) 0.00095 2.02522 14 C 1 dx2y2 Ryd( 3d) 0.00098 2.07217 15 C 1 dz2 Ryd( 3d) 0.00014 1.74185 16 C 2 S Cor( 1S) 1.99928 -10.31743 17 C 2 S Val( 2S) 0.99750 -0.43289 18 C 2 S Ryd( 3S) 0.00044 0.89824 19 C 2 S Ryd( 4S) 0.00001 3.96738 20 C 2 px Val( 2p) 1.03873 -0.24161 21 C 2 px Ryd( 3p) 0.00445 0.89149 22 C 2 py Val( 2p) 0.61391 -0.28629 23 C 2 py Ryd( 3p) 0.00136 0.49413 24 C 2 pz Val( 2p) 1.01516 -0.23094 25 C 2 pz Ryd( 3p) 0.00156 0.64933 26 C 2 dxy Ryd( 3d) 0.00037 1.67501 27 C 2 dxz Ryd( 3d) 0.00090 2.12930 28 C 2 dyz Ryd( 3d) 0.00070 1.66253 29 C 2 dx2y2 Ryd( 3d) 0.00055 2.00648 30 C 2 dz2 Ryd( 3d) 0.00078 2.10853 31 C 3 S Cor( 1S) 1.99932 -10.21754 32 C 3 S Val( 2S) 1.11879 -0.43346 33 C 3 S Ryd( 3S) 0.00026 1.13688 34 C 3 S Ryd( 4S) 0.00001 4.07719 35 C 3 px Val( 2p) 1.10949 -0.24469 36 C 3 px Ryd( 3p) 0.00185 0.43532 37 C 3 py Val( 2p) 1.26777 -0.25564 38 C 3 py Ryd( 3p) 0.00016 0.48100 39 C 3 pz Val( 2p) 1.22346 -0.25163 40 C 3 pz Ryd( 3p) 0.00211 0.46809 41 C 3 dxy Ryd( 3d) 0.00011 1.59761 42 C 3 dxz Ryd( 3d) 0.00096 2.08387 43 C 3 dyz Ryd( 3d) 0.00095 2.02522 44 C 3 dx2y2 Ryd( 3d) 0.00098 2.07217 45 C 3 dz2 Ryd( 3d) 0.00014 1.74185 46 H 4 S Val( 1S) 0.75049 -0.05466 47 H 4 S Ryd( 2S) 0.00060 0.61138 48 H 5 S Val( 1S) 0.71052 -0.05012 49 H 5 S Ryd( 2S) 0.00068 0.50237 50 H 6 S Val( 1S) 0.71052 -0.05012 51 H 6 S Ryd( 2S) 0.00068 0.50237 52 C 7 S Cor( 1S) 1.99896 -10.23892 53 C 7 S Val( 2S) 0.90577 -0.33839 54 C 7 S Ryd( 3S) 0.00043 0.84722 55 C 7 S Ryd( 4S) 0.00005 4.06082 56 C 7 px Val( 2p) 1.10145 -0.23178 57 C 7 px Ryd( 3p) 0.00553 0.94630 58 C 7 py Val( 2p) 1.05902 -0.27769 59 C 7 py Ryd( 3p) 0.00028 0.53203 60 C 7 pz Val( 2p) 1.06711 -0.23692 61 C 7 pz Ryd( 3p) 0.00446 0.99948 62 C 7 dxy Ryd( 3d) 0.00061 1.74250 63 C 7 dxz Ryd( 3d) 0.00077 2.30576 64 C 7 dyz Ryd( 3d) 0.00029 1.70164 65 C 7 dx2y2 Ryd( 3d) 0.00046 2.19641 66 C 7 dz2 Ryd( 3d) 0.00067 2.16447 67 C 8 S Cor( 1S) 1.99907 -10.23120 68 C 8 S Val( 2S) 0.96986 -0.34811 69 C 8 S Ryd( 3S) 0.00047 1.04117 70 C 8 S Ryd( 4S) 0.00004 3.89041 71 C 8 px Val( 2p) 1.15790 -0.21568 72 C 8 px Ryd( 3p) 0.00469 0.88235 73 C 8 py Val( 2p) 0.90884 -0.26994 74 C 8 py Ryd( 3p) 0.00044 0.47268 75 C 8 pz Val( 2p) 1.08628 -0.21275 76 C 8 pz Ryd( 3p) 0.00368 0.71433 77 C 8 dxy Ryd( 3d) 0.00031 1.66690 78 C 8 dxz Ryd( 3d) 0.00088 2.18666 79 C 8 dyz Ryd( 3d) 0.00060 1.71763 80 C 8 dx2y2 Ryd( 3d) 0.00059 2.12704 81 C 8 dz2 Ryd( 3d) 0.00050 2.24513 82 C 9 S Cor( 1S) 1.99904 -10.22221 83 C 9 S Val( 2S) 0.97677 -0.35118 84 C 9 S Ryd( 3S) 0.00063 1.02248 85 C 9 S Ryd( 4S) 0.00003 3.90922 86 C 9 px Val( 2p) 1.16393 -0.22164 87 C 9 px Ryd( 3p) 0.00482 0.86141 88 C 9 py Val( 2p) 1.01121 -0.26794 89 C 9 py Ryd( 3p) 0.00050 0.47428 90 C 9 pz Val( 2p) 1.08923 -0.21020 91 C 9 pz Ryd( 3p) 0.00400 0.67680 92 C 9 dxy Ryd( 3d) 0.00037 1.66824 93 C 9 dxz Ryd( 3d) 0.00088 2.18872 94 C 9 dyz Ryd( 3d) 0.00039 1.72587 95 C 9 dx2y2 Ryd( 3d) 0.00057 2.11397 96 C 9 dz2 Ryd( 3d) 0.00048 2.24048 97 C 10 S Cor( 1S) 1.99887 -10.29582 98 C 10 S Val( 2S) 0.89391 -0.35104 99 C 10 S Ryd( 3S) 0.00051 0.83908 100 C 10 S Ryd( 4S) 0.00006 4.00577 101 C 10 px Val( 2p) 1.08257 -0.22131 102 C 10 px Ryd( 3p) 0.00623 0.81691 103 C 10 py Val( 2p) 0.88363 -0.27427 104 C 10 py Ryd( 3p) 0.00018 0.50892 105 C 10 pz Val( 2p) 0.87672 -0.21347 106 C 10 pz Ryd( 3p) 0.00485 0.88963 107 C 10 dxy Ryd( 3d) 0.00062 1.73039 108 C 10 dxz Ryd( 3d) 0.00089 2.25786 109 C 10 dyz Ryd( 3d) 0.00154 1.69536 110 C 10 dx2y2 Ryd( 3d) 0.00048 2.16600 111 C 10 dz2 Ryd( 3d) 0.00121 2.10924 112 C 11 S Cor( 1S) 1.99904 -10.22221 113 C 11 S Val( 2S) 0.97677 -0.35118 114 C 11 S Ryd( 3S) 0.00063 1.02248 115 C 11 S Ryd( 4S) 0.00003 3.90922 116 C 11 px Val( 2p) 1.16393 -0.22164 117 C 11 px Ryd( 3p) 0.00482 0.86141 118 C 11 py Val( 2p) 1.01121 -0.26794 119 C 11 py Ryd( 3p) 0.00050 0.47428 120 C 11 pz Val( 2p) 1.08923 -0.21020 121 C 11 pz Ryd( 3p) 0.00400 0.67680 122 C 11 dxy Ryd( 3d) 0.00037 1.66824 123 C 11 dxz Ryd( 3d) 0.00088 2.18872 124 C 11 dyz Ryd( 3d) 0.00039 1.72587 125 C 11 dx2y2 Ryd( 3d) 0.00057 2.11397 126 C 11 dz2 Ryd( 3d) 0.00048 2.24048 127 C 12 S Cor( 1S) 1.99907 -10.23120 128 C 12 S Val( 2S) 0.96986 -0.34811 129 C 12 S Ryd( 3S) 0.00047 1.04117 130 C 12 S Ryd( 4S) 0.00004 3.89041 131 C 12 px Val( 2p) 1.15790 -0.21568 132 C 12 px Ryd( 3p) 0.00469 0.88235 133 C 12 py Val( 2p) 0.90884 -0.26994 134 C 12 py Ryd( 3p) 0.00044 0.47268 135 C 12 pz Val( 2p) 1.08628 -0.21275 136 C 12 pz Ryd( 3p) 0.00368 0.71433 137 C 12 dxy Ryd( 3d) 0.00031 1.66690 138 C 12 dxz Ryd( 3d) 0.00088 2.18666 139 C 12 dyz Ryd( 3d) 0.00060 1.71763 140 C 12 dx2y2 Ryd( 3d) 0.00059 2.12704 141 C 12 dz2 Ryd( 3d) 0.00050 2.24513 142 H 13 S Val( 1S) 0.74200 -0.05381 143 H 13 S Ryd( 2S) 0.00070 0.51391 144 H 14 S Val( 1S) 0.72889 -0.04659 145 H 14 S Ryd( 2S) 0.00070 0.43031 146 N 15 S Cor( 1S) 1.99962 -14.39821 147 N 15 S Val( 2S) 1.39145 -0.74356 148 N 15 S Ryd( 3S) 0.00003 1.73958 149 N 15 S Ryd( 4S) 0.00001 2.89276 150 N 15 px Val( 2p) 1.43670 -0.38371 151 N 15 px Ryd( 3p) 0.00155 1.09853 152 N 15 py Val( 2p) 1.71291 -0.39011 153 N 15 py Ryd( 3p) 0.00123 0.58021 154 N 15 pz Val( 2p) 1.26846 -0.35920 155 N 15 pz Ryd( 3p) 0.00174 0.65813 156 N 15 dxy Ryd( 3d) 0.00001 1.51850 157 N 15 dxz Ryd( 3d) 0.00079 2.08396 158 N 15 dyz Ryd( 3d) 0.00018 1.67926 159 N 15 dx2y2 Ryd( 3d) 0.00084 1.92113 160 N 15 dz2 Ryd( 3d) 0.00051 2.17351 161 H 16 S Val( 1S) 0.54531 -0.03833 162 H 16 S Ryd( 2S) 0.00064 0.45686 163 H 17 S Val( 1S) 0.54531 -0.03833 164 H 17 S Ryd( 2S) 0.00064 0.45686 165 H 18 S Val( 1S) 0.72889 -0.04659 166 H 18 S Ryd( 2S) 0.00070 0.43031 167 H 19 S Val( 1S) 0.74200 -0.05381 168 H 19 S Ryd( 2S) 0.00070 0.51391 169 H 20 S Val( 1S) 0.75049 -0.05466 170 H 20 S Ryd( 2S) 0.00060 0.61138 171 H 21 S Val( 1S) 0.71052 -0.05012 172 H 21 S Ryd( 2S) 0.00068 0.50237 173 H 22 S Val( 1S) 0.71052 -0.05012 174 H 22 S Ryd( 2S) 0.00068 0.50237 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 -0.72634 1.99932 4.71950 0.00752 6.72634 C 2 0.32430 1.99928 3.66530 0.01112 5.67570 C 3 -0.72634 1.99932 4.71950 0.00752 6.72634 H 4 0.24891 0.00000 0.75049 0.00060 0.75109 H 5 0.28881 0.00000 0.71052 0.00068 0.71119 H 6 0.28881 0.00000 0.71052 0.00068 0.71119 C 7 -0.14586 1.99896 4.13335 0.01355 6.14586 C 8 -0.13415 1.99907 4.12288 0.01219 6.13415 C 9 -0.25285 1.99904 4.24113 0.01268 6.25285 C 10 0.24772 1.99887 3.73683 0.01658 5.75228 C 11 -0.25285 1.99904 4.24113 0.01268 6.25285 C 12 -0.13415 1.99907 4.12288 0.01219 6.13415 H 13 0.25730 0.00000 0.74200 0.00070 0.74270 H 14 0.27041 0.00000 0.72889 0.00070 0.72959 N 15 -0.81605 1.99962 5.80953 0.00690 7.81605 H 16 0.45405 0.00000 0.54531 0.00064 0.54595 H 17 0.45405 0.00000 0.54531 0.00064 0.54595 H 18 0.27041 0.00000 0.72889 0.00070 0.72959 H 19 0.25730 0.00000 0.74200 0.00070 0.74270 H 20 0.24891 0.00000 0.75049 0.00060 0.75109 H 21 0.28881 0.00000 0.71052 0.00068 0.71119 H 22 0.28881 0.00000 0.71052 0.00068 0.71119 ======================================================================= * Total * 1.00000 19.99160 51.88751 0.12089 72.00000 Natural Population -------------------------------------------------------- Core 19.99160 ( 99.9580% of 20) Valence 51.88751 ( 99.7837% of 52) Natural Minimal Basis 71.87911 ( 99.8321% of 72) Natural Rydberg Basis 0.12089 ( 0.1679% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.60) C 2 [core]2S( 1.00)2p( 2.67)3p( 0.01) C 3 [core]2S( 1.12)2p( 3.60) H 4 1S( 0.75) H 5 1S( 0.71) H 6 1S( 0.71) C 7 [core]2S( 0.91)2p( 3.23)3p( 0.01) C 8 [core]2S( 0.97)2p( 3.15)3p( 0.01) C 9 [core]2S( 0.98)2p( 3.26)3p( 0.01) C 10 [core]2S( 0.89)2p( 2.84)3p( 0.01) C 11 [core]2S( 0.98)2p( 3.26)3p( 0.01) C 12 [core]2S( 0.97)2p( 3.15)3p( 0.01) H 13 1S( 0.74) H 14 1S( 0.73) N 15 [core]2S( 1.39)2p( 4.42) H 16 1S( 0.55) H 17 1S( 0.55) H 18 1S( 0.73) H 19 1S( 0.74) H 20 1S( 0.75) H 21 1S( 0.71) H 22 1S( 0.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 68.58746 3.41254 10 23 0 3 3 4 0.55 2(2) 1.90 68.58746 3.41254 10 23 0 3 3 4 0.55 3(1) 1.80 68.58746 3.41254 10 23 0 3 3 4 0.55 4(2) 1.80 68.58746 3.41254 10 23 0 3 3 4 0.55 5(1) 1.70 69.74253 2.25747 10 24 0 2 1 4 0.35 6(2) 1.70 69.74253 2.25747 10 24 0 2 1 4 0.35 7(1) 1.60 69.74253 2.25747 10 24 0 2 1 4 0.35 8(2) 1.60 69.74253 2.25747 10 24 0 2 1 4 0.35 9(1) 1.50 69.97834 2.02166 10 25 0 1 0 4 0.55 10(2) 1.50 69.97834 2.02166 10 25 0 1 0 4 0.55 ----------------------------------------------------------------------------- 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 19.99161 ( 99.958% of 20) Valence Lewis 49.98673 ( 96.128% of 52) ================== ============================ Total Lewis 69.97834 ( 97.192% of 72) ----------------------------------------------------- Valence non-Lewis 1.93565 ( 2.688% of 72) Rydberg non-Lewis 0.08600 ( 0.119% of 72) ================== ============================ Total non-Lewis 2.02166 ( 2.808% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99057) BD ( 1) C 1 - C 2 ( 48.43%) 0.6959* C 1 s( 24.85%)p 3.02( 75.10%)d 0.00( 0.06%) 0.0002 0.4983 -0.0116 0.0004 0.7512 0.0080 -0.0000 0.0000 0.4320 0.0035 -0.0000 0.0186 0.0000 0.0149 -0.0031 ( 51.57%) 0.7181* C 2 s( 33.43%)p 1.99( 66.53%)d 0.00( 0.05%) -0.0001 0.5782 -0.0008 0.0000 -0.7069 0.0044 0.0000 0.0000 -0.4068 -0.0076 0.0000 0.0163 0.0000 0.0139 -0.0033 2. (1.98624) BD ( 1) C 1 - H 20 ( 62.44%) 0.7902* C 1 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.06%) -0.0000 0.5034 0.0021 -0.0001 -0.6561 -0.0112 -0.0000 0.0000 0.5611 -0.0217 -0.0000 -0.0208 0.0000 0.0105 0.0056 ( 37.56%) 0.6128* H 20 s(100.00%) 1.0000 -0.0000 3. (1.96046) BD ( 1) C 1 - H 21 ( 63.95%) 0.7997* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.06%) -0.0001 0.4988 0.0032 -0.0001 -0.0436 -0.0170 0.7068 -0.0049 -0.4987 -0.0032 0.0026 -0.0004 -0.0185 -0.0150 -0.0009 ( 36.05%) 0.6004* H 21 s(100.00%) 1.0000 0.0008 4. (1.96046) BD ( 1) C 1 - H 22 ( 63.95%) 0.7997* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.06%) 0.0001 -0.4988 -0.0032 0.0001 0.0436 0.0170 0.7068 -0.0049 0.4987 0.0032 0.0026 0.0004 -0.0185 0.0150 0.0009 ( 36.05%) 0.6004* H 22 s(100.00%) -1.0000 -0.0008 5. (1.99057) BD ( 1) C 2 - C 3 ( 51.57%) 0.7181* C 2 s( 33.43%)p 1.99( 66.53%)d 0.00( 0.05%) -0.0001 0.5782 -0.0008 0.0000 0.7069 -0.0044 0.0000 0.0000 -0.4068 -0.0076 0.0000 -0.0163 0.0000 0.0139 -0.0033 ( 48.43%) 0.6959* C 3 s( 24.85%)p 3.02( 75.10%)d 0.00( 0.06%) 0.0002 0.4983 -0.0116 0.0004 -0.7512 -0.0080 -0.0000 -0.0000 0.4320 0.0035 -0.0000 -0.0186 0.0000 0.0149 -0.0031 6. (1.98173) BD ( 1) C 2 - C 7 ( 49.19%) 0.7014* C 2 s( 33.10%)p 2.02( 66.85%)d 0.00( 0.05%) 0.0000 0.5753 0.0009 0.0001 -0.0000 0.0000 0.0000 0.0000 0.8176 -0.0035 0.0000 0.0000 0.0000 -0.0013 0.0221 ( 50.81%) 0.7128* C 7 s( 30.15%)p 2.32( 69.81%)d 0.00( 0.04%) -0.0001 0.5491 0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.8354 0.0149 0.0000 0.0000 0.0000 0.0008 0.0192 7. (1.98624) BD ( 1) C 3 - H 4 ( 62.44%) 0.7902* C 3 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.06%) -0.0000 0.5034 0.0021 -0.0001 0.6561 0.0112 0.0000 -0.0000 0.5611 -0.0217 -0.0000 0.0208 -0.0000 0.0105 0.0056 ( 37.56%) 0.6128* H 4 s(100.00%) 1.0000 -0.0000 8. (1.96046) BD ( 1) C 3 - H 5 ( 63.95%) 0.7997* C 3 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.06%) 0.0001 -0.4988 -0.0032 0.0001 -0.0436 -0.0170 0.7068 -0.0049 0.4987 0.0032 -0.0026 -0.0004 -0.0185 0.0150 0.0009 ( 36.05%) 0.6004* H 5 s(100.00%) -1.0000 -0.0008 9. (1.96046) BD ( 1) C 3 - H 6 ( 63.95%) 0.7997* C 3 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.06%) -0.0001 0.4988 0.0032 -0.0001 0.0436 0.0170 0.7068 -0.0049 -0.4987 -0.0032 -0.0026 0.0004 -0.0185 -0.0150 -0.0009 ( 36.05%) 0.6004* H 6 s(100.00%) 1.0000 0.0008 10. (1.97936) BD ( 1) C 7 - C 8 ( 51.41%) 0.7170* C 7 s( 34.91%)p 1.86( 65.05%)d 0.00( 0.04%) -0.0002 0.5908 -0.0022 0.0010 -0.7069 -0.0084 0.0000 0.0000 0.3882 -0.0048 0.0000 -0.0150 0.0000 0.0140 -0.0009 ( 48.59%) 0.6971* C 8 s( 33.96%)p 1.94( 65.99%)d 0.00( 0.05%) -0.0000 0.5827 -0.0059 0.0016 0.6964 -0.0023 0.0000 0.0000 -0.4178 -0.0192 0.0000 -0.0153 0.0000 0.0161 -0.0021 11. (1.97936) BD ( 1) C 7 - C 12 ( 51.41%) 0.7170* C 7 s( 34.91%)p 1.86( 65.05%)d 0.00( 0.04%) -0.0002 0.5908 -0.0022 0.0010 0.7069 0.0084 0.0000 0.0000 0.3882 -0.0048 0.0000 0.0150 0.0000 0.0140 -0.0009 ( 48.59%) 0.6971* C 12 s( 33.96%)p 1.94( 65.99%)d 0.00( 0.05%) -0.0000 0.5827 -0.0059 0.0016 -0.6964 0.0023 0.0000 0.0000 -0.4178 -0.0192 0.0000 0.0153 0.0000 0.0161 -0.0021 12. (1.50467) BD ( 2) C 7 - C 12 ( 57.20%) 0.7563* 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 0.9999 0.0022 0.0000 0.0000 0.0101 0.0000 0.0027 0.0000 0.0000 ( 42.80%) 0.6542* 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 0.9997 0.0071 0.0000 0.0000 -0.0212 0.0000 -0.0011 0.0000 0.0000 13. (1.97737) BD ( 1) C 8 - C 9 ( 50.13%) 0.7080* C 8 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) -0.0000 0.5906 -0.0085 0.0001 -0.0106 -0.0333 0.0000 0.0000 0.8058 0.0108 0.0000 0.0038 0.0000 0.0015 0.0192 ( 49.87%) 0.7062* C 9 s( 35.01%)p 1.85( 64.95%)d 0.00( 0.04%) -0.0002 0.5916 -0.0093 0.0004 -0.0068 -0.0336 0.0000 0.0000 -0.8051 -0.0128 0.0000 -0.0040 0.0000 0.0018 0.0192 14. (1.71152) BD ( 2) C 8 - C 9 ( 46.59%) 0.6825* 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 0.9997 -0.0061 0.0000 0.0000 0.0095 0.0000 0.0201 0.0000 0.0000 ( 53.41%) 0.7309* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0075 0.0000 0.0000 0.0135 0.0000 -0.0164 0.0000 0.0000 15. (1.97893) BD ( 1) C 8 - H 19 ( 62.90%) 0.7931* C 8 s( 31.08%)p 2.22( 68.87%)d 0.00( 0.05%) 0.0003 -0.5574 -0.0109 0.0012 0.7165 -0.0034 0.0000 0.0000 0.4181 -0.0217 0.0000 -0.0172 0.0000 -0.0152 0.0016 ( 37.10%) 0.6091* H 19 s(100.00%) -1.0000 -0.0014 16. (1.98189) BD ( 1) C 9 - C 10 ( 49.03%) 0.7002* C 9 s( 33.85%)p 1.95( 66.10%)d 0.00( 0.05%) -0.0000 0.5818 -0.0078 0.0009 0.6946 -0.0038 0.0000 0.0000 0.4214 0.0297 0.0000 0.0160 0.0000 0.0162 -0.0021 ( 50.97%) 0.7139* C 10 s( 36.93%)p 1.71( 63.03%)d 0.00( 0.05%) -0.0001 0.6077 0.0038 0.0009 -0.7069 -0.0069 0.0000 0.0000 -0.3606 0.0218 0.0000 0.0158 0.0000 0.0142 -0.0028 17. (1.98110) BD ( 1) C 9 - H 18 ( 63.52%) 0.7970* C 9 s( 31.09%)p 2.21( 68.86%)d 0.00( 0.05%) 0.0003 -0.5574 -0.0134 0.0009 0.7181 -0.0070 0.0000 0.0000 -0.4156 0.0143 0.0000 0.0167 0.0000 -0.0147 0.0009 ( 36.48%) 0.6040* H 18 s(100.00%) -1.0000 -0.0015 18. (1.98189) BD ( 1) C 10 - C 11 ( 50.97%) 0.7139* C 10 s( 36.93%)p 1.71( 63.03%)d 0.00( 0.05%) -0.0001 0.6077 0.0038 0.0009 0.7069 0.0069 0.0000 0.0000 -0.3606 0.0218 0.0000 -0.0158 0.0000 0.0142 -0.0028 ( 49.03%) 0.7002* C 11 s( 33.85%)p 1.95( 66.10%)d 0.00( 0.05%) -0.0000 0.5818 -0.0078 0.0009 -0.6946 0.0038 0.0000 0.0000 0.4214 0.0297 0.0000 -0.0160 0.0000 0.0162 -0.0021 19. (1.50169) BD ( 2) C 10 - C 11 ( 44.22%) 0.6650* C 10 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 0.9997 -0.0085 0.0000 0.0000 0.0130 0.0000 -0.0185 0.0000 0.0000 ( 55.78%) 0.7469* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0042 0.0000 0.0000 -0.0204 0.0000 -0.0055 0.0000 0.0000 20. (1.99288) BD ( 1) C 10 - N 15 ( 40.45%) 0.6360* C 10 s( 26.00%)p 2.84( 73.89%)d 0.00( 0.10%) -0.0001 0.5098 -0.0125 -0.0029 0.0000 -0.0000 0.0000 0.0000 0.8595 0.0140 0.0000 -0.0000 0.0000 0.0008 0.0319 ( 59.55%) 0.7717* N 15 s( 35.81%)p 1.79( 64.15%)d 0.00( 0.04%) 0.0001 0.5984 0.0007 0.0010 0.0000 -0.0000 0.0000 0.0000 -0.8009 -0.0051 0.0000 0.0000 0.0000 0.0041 0.0199 21. (1.97737) BD ( 1) C 11 - C 12 ( 49.87%) 0.7062* C 11 s( 35.01%)p 1.85( 64.95%)d 0.00( 0.04%) 0.0002 -0.5916 0.0093 -0.0004 -0.0068 -0.0336 0.0000 0.0000 0.8051 0.0128 0.0000 -0.0040 0.0000 -0.0018 -0.0192 ( 50.13%) 0.7080* C 12 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) 0.0000 -0.5906 0.0085 -0.0001 -0.0106 -0.0333 0.0000 0.0000 -0.8058 -0.0108 0.0000 0.0038 0.0000 -0.0015 -0.0192 22. (1.98110) BD ( 1) C 11 - H 14 ( 63.52%) 0.7970* C 11 s( 31.09%)p 2.21( 68.86%)d 0.00( 0.05%) -0.0003 0.5574 0.0134 -0.0009 0.7181 -0.0070 0.0000 0.0000 0.4156 -0.0143 0.0000 0.0167 0.0000 0.0147 -0.0009 ( 36.48%) 0.6040* H 14 s(100.00%) 1.0000 0.0015 23. (1.97893) BD ( 1) C 12 - H 13 ( 62.90%) 0.7931* C 12 s( 31.08%)p 2.22( 68.87%)d 0.00( 0.05%) -0.0003 0.5574 0.0109 -0.0012 0.7165 -0.0034 0.0000 0.0000 -0.4181 0.0217 0.0000 -0.0172 0.0000 0.0152 -0.0016 ( 37.10%) 0.6091* H 13 s(100.00%) 1.0000 0.0014 24. (1.99407) BD ( 1) N 15 - H 16 ( 72.78%) 0.8531* N 15 s( 32.04%)p 2.12( 67.91%)d 0.00( 0.05%) -0.0001 0.5660 -0.0005 -0.0004 0.7069 -0.0045 0.0000 0.0000 0.4228 0.0234 0.0000 0.0149 0.0000 0.0166 -0.0008 ( 27.22%) 0.5217* H 16 s(100.00%) 1.0000 0.0023 25. (1.99407) BD ( 1) N 15 - H 17 ( 72.78%) 0.8531* N 15 s( 32.04%)p 2.12( 67.91%)d 0.00( 0.05%) -0.0001 0.5660 -0.0005 -0.0004 -0.7069 0.0045 0.0000 0.0000 0.4228 0.0234 0.0000 -0.0149 0.0000 0.0166 -0.0008 ( 27.22%) 0.5217* H 17 s(100.00%) 1.0000 0.0023 26. (1.99932) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 27. (1.99928) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99932) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 29. (1.99896) CR ( 1) C 7 s(100.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99908) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 31. (1.99905) CR ( 1) C 9 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 32. (1.99887) 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 33. (1.99905) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99908) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 35. (1.99962) CR ( 1) N 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 36. (0.61405) LP*( 1) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0043 0.0000 0.0000 0.0000 0.0000 0.0140 0.0000 0.0000 37. (1.71334) LP ( 1) N 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0145 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0000 0.0000 38. (0.00228) RY*( 1) C 1 s( 0.24%)p99.99( 92.06%)d31.48( 7.69%) 0.0000 -0.0007 0.0493 0.0036 -0.0072 -0.5505 -0.0000 -0.0000 0.0181 0.7856 0.0000 0.1542 0.0000 -0.1473 0.1774 39. (0.00043) RY*( 2) C 1 s( 13.82%)p 6.17( 85.29%)d 0.06( 0.89%) -0.0000 -0.0199 0.3690 -0.0410 0.0218 -0.7448 -0.0000 -0.0000 0.0093 -0.5455 -0.0000 0.0750 0.0000 0.0074 -0.0567 40. (0.00028) RY*( 3) C 1 s( 0.00%)p 1.00( 30.01%)d 2.33( 69.99%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0180 0.5475 0.0000 0.0000 0.5597 0.0000 0.6218 0.0000 0.0000 41. (0.00005) RY*( 4) C 1 s( 84.93%)p 0.14( 12.10%)d 0.03( 2.97%) 42. (0.00003) RY*( 5) C 1 s( 0.00%)p 1.00( 70.02%)d 0.43( 29.98%) 43. (0.00001) RY*( 6) C 1 s( 0.26%)p10.93( 2.90%)d99.99( 96.84%) 44. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 45. (0.00000) RY*( 8) C 1 s( 97.53%)p 0.02( 2.20%)d 0.00( 0.27%) 46. (0.00001) RY*( 9) C 1 s( 0.42%)p 5.44( 2.31%)d99.99( 97.27%) 47. (0.00001) RY*(10) C 1 s( 2.83%)p 1.16( 3.27%)d33.22( 93.91%) 48. (0.00462) RY*( 1) C 2 s( 0.00%)p 1.00( 95.39%)d 0.05( 4.61%) 0.0000 -0.0000 0.0000 -0.0000 0.0111 0.9766 0.0000 0.0000 0.0000 0.0000 0.0000 0.2148 0.0000 -0.0000 0.0000 49. (0.00180) RY*( 2) C 2 s( 0.00%)p 1.00( 72.98%)d 0.37( 27.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 0.8543 0.0000 0.0000 0.0000 0.0000 -0.5198 0.0000 0.0000 50. (0.00169) RY*( 3) C 2 s( 8.49%)p 9.44( 80.16%)d 1.34( 11.35%) 0.0000 -0.0088 0.2911 -0.0079 0.0000 -0.0000 -0.0000 -0.0000 -0.0055 -0.8953 -0.0000 -0.0000 -0.0000 -0.2026 0.2692 51. (0.00037) RY*( 4) 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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 52. (0.00037) RY*( 5) C 2 s( 37.21%)p 0.03( 0.96%)d 1.66( 61.83%) -0.0000 -0.0010 0.6100 -0.0034 0.0000 -0.0000 -0.0000 -0.0000 0.0186 -0.0962 -0.0000 -0.0000 -0.0000 0.4073 -0.6726 53. (0.00029) RY*( 6) C 2 s( 52.50%)p 0.36( 18.69%)d 0.55( 28.80%) 0.0000 0.0081 0.7241 0.0251 -0.0000 0.0000 0.0000 0.0000 -0.0147 0.4321 0.0000 0.0000 0.0000 -0.4104 0.3459 54. (0.00020) RY*( 7) C 2 s( 0.00%)p 1.00( 4.67%)d20.43( 95.33%) 0.0000 -0.0000 0.0000 -0.0000 0.0212 -0.2150 0.0000 0.0000 0.0000 0.0000 0.0000 0.9764 0.0000 -0.0000 0.0000 55. (0.00013) RY*( 8) C 2 s( 0.00%)p 1.00( 27.04%)d 2.70( 72.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0142 0.5198 0.0000 0.0000 0.0000 0.0000 0.8541 0.0000 0.0000 56. (0.00001) RY*( 9) C 2 s( 1.89%)p 0.11( 0.20%)d51.80( 97.91%) 57. (0.00001) RY*(10) C 2 s( 99.95%)p 0.00( 0.03%)d 0.00( 0.02%) 58. (0.00228) RY*( 1) C 3 s( 0.24%)p99.99( 92.06%)d31.48( 7.69%) 0.0000 -0.0007 0.0493 0.0036 0.0072 0.5505 -0.0000 0.0000 0.0181 0.7856 0.0000 -0.1542 0.0000 -0.1473 0.1774 59. (0.00043) RY*( 2) C 3 s( 13.82%)p 6.17( 85.29%)d 0.06( 0.89%) -0.0000 -0.0199 0.3690 -0.0410 -0.0218 0.7448 0.0000 0.0000 0.0093 -0.5455 0.0000 -0.0750 -0.0000 0.0074 -0.0567 60. (0.00028) RY*( 3) C 3 s( 0.00%)p 1.00( 30.01%)d 2.33( 69.99%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0180 0.5475 -0.0000 0.0000 -0.5597 0.0000 0.6218 -0.0000 -0.0000 61. (0.00005) RY*( 4) C 3 s( 84.93%)p 0.14( 12.10%)d 0.03( 2.97%) 62. (0.00003) RY*( 5) C 3 s( 0.00%)p 1.00( 70.02%)d 0.43( 29.98%) 63. (0.00001) RY*( 6) C 3 s( 0.26%)p10.93( 2.90%)d99.99( 96.84%) 64. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 65. (0.00000) RY*( 8) C 3 s( 97.53%)p 0.02( 2.20%)d 0.00( 0.27%) 66. (0.00001) RY*( 9) C 3 s( 0.42%)p 5.44( 2.31%)d99.99( 97.27%) 67. (0.00001) RY*(10) C 3 s( 2.83%)p 1.16( 3.27%)d33.22( 93.91%) 68. (0.00060) RY*( 1) H 4 s(100.00%) 0.0000 1.0000 69. (0.00068) RY*( 1) H 5 s(100.00%) -0.0008 1.0000 70. (0.00068) RY*( 1) H 6 s(100.00%) -0.0008 1.0000 71. (0.00556) RY*( 1) C 7 s( 0.00%)p 1.00( 96.42%)d 0.04( 3.58%) 0.0000 -0.0000 0.0000 -0.0000 -0.0077 0.9819 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.1892 0.0000 -0.0000 0.0000 72. (0.00482) RY*( 2) C 7 s( 2.91%)p30.83( 89.81%)d 2.50( 7.28%) 0.0000 0.0029 0.1707 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0198 -0.9475 -0.0000 -0.0000 -0.0000 0.1139 -0.2445 73. (0.00073) RY*( 3) C 7 s( 0.00%)p 1.00( 3.39%)d28.50( 96.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.1838 0.0000 0.0000 0.9633 0.0000 0.1955 0.0000 0.0000 74. (0.00053) RY*( 4) C 7 s( 0.00%)p 1.00( 44.74%)d 1.24( 55.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.6689 0.0000 0.0000 -0.2683 0.0000 0.6932 0.0000 0.0000 75. (0.00027) RY*( 5) C 7 s( 95.43%)p 0.03( 2.66%)d 0.02( 1.91%) 0.0000 0.0029 0.9748 0.0642 0.0000 0.0000 0.0000 0.0000 0.0079 0.1630 0.0000 0.0000 0.0000 -0.1373 -0.0154 76. (0.00013) RY*( 6) C 7 s( 0.00%)p 1.00( 3.62%)d26.59( 96.38%) 0.0000 -0.0000 0.0000 -0.0000 -0.0231 0.1890 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9817 0.0000 -0.0000 0.0000 77. (0.00007) RY*( 7) C 7 s( 7.32%)p 0.90( 6.62%)d11.75( 86.05%) 78. (0.00005) RY*( 8) C 7 s( 0.00%)p 1.00( 51.88%)d 0.93( 48.12%) 79. (0.00005) RY*( 9) C 7 s( 68.90%)p 0.01( 0.94%)d 0.44( 30.16%) 80. (0.00001) RY*(10) C 7 s( 25.47%)p 0.00( 0.00%)d 2.93( 74.52%) 81. (0.00434) RY*( 1) C 8 s( 0.05%)p99.99( 92.85%)d99.99( 7.10%) 0.0000 -0.0118 0.0190 0.0040 -0.0211 -0.8561 -0.0000 -0.0000 -0.0219 -0.4412 -0.0000 -0.2352 -0.0000 -0.0811 0.0953 82. (0.00247) RY*( 2) C 8 s( 0.21%)p99.99( 97.62%)d10.45( 2.17%) -0.0000 -0.0150 0.0384 0.0195 0.0233 -0.4607 0.0000 0.0000 -0.0159 0.8736 0.0000 -0.0322 0.0000 0.0619 -0.1299 83. (0.00088) RY*( 3) C 8 s( 0.00%)p 1.00( 34.51%)d 1.90( 65.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 0.5873 0.0000 0.0000 0.4185 0.0000 -0.6927 0.0000 0.0000 84. (0.00023) RY*( 4) C 8 s( 0.00%)p 1.00( 55.97%)d 0.79( 44.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.7481 0.0000 0.0000 0.0461 0.0000 0.6619 0.0000 0.0000 85. (0.00022) RY*( 5) C 8 s( 95.83%)p 0.01( 0.49%)d 0.04( 3.67%) -0.0000 0.0032 0.9732 0.1060 0.0096 0.0255 0.0000 0.0000 0.0138 -0.0630 0.0000 0.0047 0.0000 0.0862 -0.1711 86. (0.00008) RY*( 6) C 8 s( 3.43%)p 0.49( 1.68%)d27.64( 94.88%) 87. (0.00004) RY*( 7) C 8 s( 37.56%)p 0.10( 3.93%)d 1.56( 58.51%) 88. (0.00003) RY*( 8) C 8 s( 33.98%)p 0.10( 3.41%)d 1.84( 62.61%) 89. (0.00001) RY*( 9) C 8 s( 29.00%)p 0.00( 0.09%)d 2.45( 70.91%) 90. (0.00001) RY*(10) C 8 s( 0.00%)p 1.00( 9.57%)d 9.45( 90.43%) 91. (0.00443) RY*( 1) C 9 s( 0.14%)p99.99( 93.33%)d47.32( 6.53%) -0.0000 -0.0151 0.0297 0.0165 -0.0254 -0.8491 -0.0000 -0.0000 0.0176 0.4597 -0.0000 0.2316 -0.0000 -0.0734 0.0793 92. (0.00261) RY*( 2) C 9 s( 0.04%)p99.99( 98.07%)d50.06( 1.89%) 0.0000 0.0072 0.0178 -0.0032 -0.0219 0.4746 0.0000 0.0000 -0.0255 0.8685 0.0000 -0.0447 0.0000 -0.0609 0.1148 93. (0.00048) RY*( 3) C 9 s( 0.00%)p 1.00( 68.25%)d 0.47( 31.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.8261 0.0000 0.0000 0.4099 0.0000 0.3867 0.0000 0.0000 94. (0.00031) RY*( 4) C 9 s( 0.00%)p 1.00( 27.51%)d 2.63( 72.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 -0.5245 0.0000 0.0000 0.3084 0.0000 0.7936 0.0000 0.0000 95. (0.00027) RY*( 5) C 9 s( 97.14%)p 0.00( 0.05%)d 0.03( 2.81%) 0.0000 0.0023 0.9814 0.0910 0.0165 -0.0066 0.0000 0.0000 -0.0120 0.0002 0.0000 -0.0914 0.0000 0.0613 -0.1265 96. (0.00007) RY*( 6) C 9 s( 2.55%)p 0.79( 2.00%)d37.44( 95.45%) 97. (0.00004) RY*( 7) C 9 s( 56.91%)p 0.01( 0.77%)d 0.74( 42.33%) 98. (0.00002) RY*( 8) C 9 s( 0.00%)p 1.00( 4.28%)d22.34( 95.72%) 99. (0.00002) RY*( 9) C 9 s( 1.20%)p 3.55( 4.25%)d78.89( 94.55%) 100. (0.00001) RY*(10) C 9 s( 42.08%)p 0.04( 1.62%)d 1.34( 56.30%) 101. (0.00638) RY*( 1) C 10 s( 0.00%)p 1.00( 96.25%)d 0.04( 3.75%) -0.0000 0.0000 -0.0000 -0.0000 -0.0052 0.9811 0.0000 0.0000 -0.0000 0.0000 0.0000 0.1936 0.0000 0.0000 -0.0000 102. (0.00434) RY*( 2) C 10 s( 4.36%)p19.45( 84.77%)d 2.49( 10.87%) -0.0000 -0.0289 0.2063 -0.0145 0.0000 -0.0000 0.0000 0.0000 0.0163 0.9206 0.0000 -0.0000 0.0000 0.1240 -0.3054 103. (0.00169) RY*( 3) C 10 s( 0.00%)p 1.00( 2.39%)d40.86( 97.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 -0.1534 0.0000 0.0000 -0.1495 0.0000 0.9766 0.0000 0.0000 104. (0.00075) RY*( 4) C 10 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0102 -0.0154 0.0000 0.0000 0.9886 0.0000 0.1491 0.0000 0.0000 105. (0.00022) RY*( 5) C 10 s( 89.03%)p 0.07( 6.16%)d 0.05( 4.81%) 0.0000 0.0146 0.9387 -0.0941 -0.0000 0.0000 0.0000 0.0000 0.0151 -0.2477 0.0000 0.0000 0.0000 -0.1426 -0.1667 106. (0.00017) RY*( 6) C 10 s( 0.00%)p 1.00( 3.80%)d25.34( 96.20%) 0.0000 -0.0000 -0.0000 -0.0000 0.0237 -0.1934 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9808 0.0000 -0.0000 -0.0000 107. (0.00014) RY*( 7) C 10 s( 3.79%)p 2.32( 8.78%)d23.09( 87.43%) -0.0000 -0.0141 0.1810 0.0701 0.0000 -0.0000 0.0000 0.0000 -0.0251 0.2953 0.0000 0.0000 0.0000 -0.3737 0.8571 108. (0.00006) RY*( 8) C 10 s( 79.04%)p 0.00( 0.01%)d 0.26( 20.95%) 109. (0.00005) RY*( 9) C 10 s( 0.00%)p 1.00( 97.63%)d 0.02( 2.37%) 110. (0.00001) RY*(10) C 10 s( 23.92%)p 0.01( 0.28%)d 3.17( 75.80%) 111. (0.00443) RY*( 1) C 11 s( 0.14%)p99.99( 93.33%)d47.32( 6.53%) -0.0000 -0.0151 0.0297 0.0165 0.0254 0.8491 0.0000 0.0000 0.0176 0.4597 0.0000 -0.2316 0.0000 -0.0734 0.0793 112. (0.00261) RY*( 2) C 11 s( 0.04%)p99.99( 98.07%)d50.06( 1.89%) 0.0000 0.0072 0.0178 -0.0032 0.0219 -0.4746 0.0000 0.0000 -0.0255 0.8685 0.0000 0.0447 0.0000 -0.0609 0.1148 113. (0.00055) RY*( 3) C 11 s( 0.00%)p 1.00( 59.27%)d 0.69( 40.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.7699 0.0000 0.0000 -0.4371 0.0000 0.4650 0.0000 0.0000 114. (0.00029) RY*( 4) C 11 s( 0.00%)p 1.00( 36.45%)d 1.74( 63.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.6038 0.0000 0.0000 -0.2626 0.0000 0.7527 0.0000 0.0000 115. (0.00027) RY*( 5) C 11 s( 97.14%)p 0.00( 0.05%)d 0.03( 2.81%) 0.0000 0.0023 0.9814 0.0910 -0.0165 0.0066 0.0000 0.0000 -0.0120 0.0002 0.0000 0.0914 0.0000 0.0613 -0.1265 116. (0.00007) RY*( 6) C 11 s( 2.55%)p 0.79( 2.00%)d37.44( 95.45%) 117. (0.00004) RY*( 7) C 11 s( 56.91%)p 0.01( 0.77%)d 0.74( 42.33%) 118. (0.00002) RY*( 8) C 11 s( 0.00%)p 1.00( 4.32%)d22.14( 95.68%) 119. (0.00002) RY*( 9) C 11 s( 1.20%)p 3.55( 4.25%)d78.89( 94.55%) 120. (0.00001) RY*(10) C 11 s( 42.08%)p 0.04( 1.62%)d 1.34( 56.30%) 121. (0.00434) RY*( 1) C 12 s( 0.05%)p99.99( 92.85%)d99.99( 7.10%) -0.0000 -0.0118 0.0190 0.0040 0.0211 0.8561 0.0000 0.0000 -0.0219 -0.4412 0.0000 0.2352 0.0000 -0.0811 0.0953 122. (0.00247) RY*( 2) C 12 s( 0.21%)p99.99( 97.62%)d10.45( 2.17%) 0.0000 -0.0150 0.0384 0.0195 -0.0233 0.4607 0.0000 0.0000 -0.0159 0.8736 0.0000 0.0322 0.0000 0.0619 -0.1299 123. (0.00114) RY*( 3) C 12 s( 0.00%)p 1.00( 36.61%)d 1.73( 63.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0140 0.6049 0.0000 0.0000 -0.4235 0.0000 -0.6742 0.0000 0.0000 124. (0.00022) RY*( 4) C 12 s( 95.83%)p 0.01( 0.49%)d 0.04( 3.67%) 0.0000 0.0032 0.9732 0.1060 -0.0096 -0.0255 0.0000 0.0000 0.0138 -0.0630 0.0000 -0.0047 0.0000 0.0862 -0.1711 125. (0.00022) RY*( 5) C 12 s( 0.00%)p 1.00( 53.63%)d 0.86( 46.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.7323 0.0000 0.0000 -0.0363 0.0000 0.6800 0.0000 0.0000 126. (0.00008) RY*( 6) C 12 s( 3.43%)p 0.49( 1.68%)d27.64( 94.88%) 127. (0.00004) RY*( 7) C 12 s( 37.57%)p 0.10( 3.93%)d 1.56( 58.50%) 128. (0.00003) RY*( 8) C 12 s( 33.97%)p 0.10( 3.41%)d 1.84( 62.61%) 129. (0.00001) RY*( 9) C 12 s( 29.00%)p 0.00( 0.09%)d 2.45( 70.91%) 130. (0.00001) RY*(10) C 12 s( 0.00%)p 1.00( 9.80%)d 9.20( 90.20%) 131. (0.00070) RY*( 1) H 13 s(100.00%) -0.0014 1.0000 132. (0.00070) RY*( 1) H 14 s(100.00%) -0.0015 1.0000 133. (0.00167) RY*( 1) N 15 s( 0.00%)p 1.00( 90.17%)d 0.11( 9.83%) 0.0000 -0.0000 0.0000 0.0000 0.0127 0.9495 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.3135 0.0000 -0.0000 0.0000 134. (0.00098) RY*( 2) N 15 s( 0.00%)p 1.00( 88.57%)d 0.13( 11.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.9411 0.0000 0.0000 0.0000 0.0000 -0.3380 0.0000 0.0000 135. (0.00013) RY*( 3) N 15 s( 9.07%)p 9.74( 88.31%)d 0.29( 2.62%) -0.0000 -0.0241 0.2957 0.0513 0.0000 -0.0000 0.0000 0.0000 -0.0196 0.9395 0.0000 0.0000 0.0000 0.0110 0.1616 136. (0.00003) RY*( 4) N 15 s( 61.21%)p 0.07( 4.57%)d 0.56( 34.22%) 137. (0.00002) RY*( 5) N 15 s( 11.33%)p 0.17( 1.98%)d 7.65( 86.68%) 138. (0.00001) RY*( 6) N 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 139. (0.00001) RY*( 7) N 15 s( 0.00%)p 1.00( 9.87%)d 9.13( 90.13%) 140. (0.00000) RY*( 8) N 15 s( 0.00%)p 1.00( 11.43%)d 7.75( 88.57%) 141. (0.00000) RY*( 9) N 15 s( 31.02%)p 0.11( 3.40%)d 2.11( 65.58%) 142. (0.00000) RY*(10) N 15 s( 87.48%)p 0.02( 1.72%)d 0.12( 10.80%) 143. (0.00064) RY*( 1) H 16 s(100.00%) -0.0023 1.0000 144. (0.00064) RY*( 1) H 17 s(100.00%) -0.0023 1.0000 145. (0.00070) RY*( 1) H 18 s(100.00%) -0.0015 1.0000 146. (0.00070) RY*( 1) H 19 s(100.00%) -0.0014 1.0000 147. (0.00060) RY*( 1) H 20 s(100.00%) 0.0000 1.0000 148. (0.00068) RY*( 1) H 21 s(100.00%) -0.0008 1.0000 149. (0.00068) RY*( 1) H 22 s(100.00%) -0.0008 1.0000 150. (0.01007) BD*( 1) C 1 - C 2 ( 51.57%) 0.7181* C 1 s( 24.85%)p 3.02( 75.10%)d 0.00( 0.06%) 0.0002 0.4983 -0.0116 0.0004 0.7512 0.0080 -0.0000 0.0000 0.4320 0.0035 -0.0000 0.0186 0.0000 0.0149 -0.0031 ( 48.43%) -0.6959* C 2 s( 33.43%)p 1.99( 66.53%)d 0.00( 0.05%) -0.0001 0.5782 -0.0008 0.0000 -0.7069 0.0044 0.0000 0.0000 -0.4068 -0.0076 0.0000 0.0163 0.0000 0.0139 -0.0033 151. (0.00728) BD*( 1) C 1 - H 20 ( 37.56%) 0.6128* C 1 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.06%) 0.0000 -0.5034 -0.0021 0.0001 0.6561 0.0112 0.0000 -0.0000 -0.5611 0.0217 0.0000 0.0208 -0.0000 -0.0105 -0.0056 ( 62.44%) -0.7902* H 20 s(100.00%) -1.0000 0.0000 152. (0.00585) BD*( 1) C 1 - H 21 ( 36.05%) 0.6004* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.06%) 0.0001 -0.4988 -0.0032 0.0001 0.0436 0.0170 -0.7068 0.0049 0.4987 0.0032 -0.0026 0.0004 0.0185 0.0150 0.0009 ( 63.95%) -0.7997* H 21 s(100.00%) -1.0000 -0.0008 153. (0.00585) BD*( 1) C 1 - H 22 ( 36.05%) 0.6004* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.06%) -0.0001 0.4988 0.0032 -0.0001 -0.0436 -0.0170 -0.7068 0.0049 -0.4987 -0.0032 -0.0026 -0.0004 0.0185 -0.0150 -0.0009 ( 63.95%) -0.7997* H 22 s(100.00%) 1.0000 0.0008 154. (0.01007) BD*( 1) C 2 - C 3 ( 48.43%) 0.6959* C 2 s( 33.43%)p 1.99( 66.53%)d 0.00( 0.05%) 0.0001 -0.5782 0.0008 -0.0000 -0.7069 0.0044 -0.0000 -0.0000 0.4068 0.0076 -0.0000 0.0163 -0.0000 -0.0139 0.0033 ( 51.57%) -0.7181* C 3 s( 24.85%)p 3.02( 75.10%)d 0.00( 0.06%) -0.0002 -0.4983 0.0116 -0.0004 0.7512 0.0080 0.0000 0.0000 -0.4320 -0.0035 0.0000 0.0186 -0.0000 -0.0149 0.0031 155. (0.03013) BD*( 1) C 2 - C 7 ( 50.81%) 0.7128* C 2 s( 33.10%)p 2.02( 66.85%)d 0.00( 0.05%) 0.0000 0.5753 0.0009 0.0001 -0.0000 0.0000 0.0000 0.0000 0.8176 -0.0035 0.0000 0.0000 0.0000 -0.0013 0.0221 ( 49.19%) -0.7014* C 7 s( 30.15%)p 2.32( 69.81%)d 0.00( 0.04%) -0.0001 0.5491 0.0032 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.8354 0.0149 0.0000 0.0000 0.0000 0.0008 0.0192 156. (0.00728) BD*( 1) C 3 - H 4 ( 37.56%) 0.6128* C 3 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.06%) 0.0000 -0.5034 -0.0021 0.0001 -0.6561 -0.0112 -0.0000 0.0000 -0.5611 0.0217 0.0000 -0.0208 0.0000 -0.0105 -0.0056 ( 62.44%) -0.7902* H 4 s(100.00%) -1.0000 0.0000 157. (0.00585) BD*( 1) C 3 - H 5 ( 36.05%) 0.6004* C 3 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.06%) -0.0001 0.4988 0.0032 -0.0001 0.0436 0.0170 -0.7068 0.0049 -0.4987 -0.0032 0.0026 0.0004 0.0185 -0.0150 -0.0009 ( 63.95%) -0.7997* H 5 s(100.00%) 1.0000 0.0008 158. (0.00585) BD*( 1) C 3 - H 6 ( 36.05%) 0.6004* C 3 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.06%) 0.0001 -0.4988 -0.0032 0.0001 -0.0436 -0.0170 -0.7068 0.0049 0.4987 0.0032 0.0026 -0.0004 0.0185 0.0150 0.0009 ( 63.95%) -0.7997* H 6 s(100.00%) -1.0000 -0.0008 159. (0.01953) BD*( 1) C 7 - C 8 ( 48.59%) 0.6971* C 7 s( 34.91%)p 1.86( 65.05%)d 0.00( 0.04%) 0.0002 -0.5908 0.0022 -0.0010 0.7069 0.0084 -0.0000 -0.0000 -0.3882 0.0048 -0.0000 0.0150 -0.0000 -0.0140 0.0009 ( 51.41%) -0.7170* C 8 s( 33.96%)p 1.94( 65.99%)d 0.00( 0.05%) 0.0000 -0.5827 0.0059 -0.0016 -0.6964 0.0023 -0.0000 -0.0000 0.4178 0.0192 -0.0000 0.0153 -0.0000 -0.0161 0.0021 160. (0.01953) BD*( 1) C 7 - C 12 ( 48.59%) 0.6971* C 7 s( 34.91%)p 1.86( 65.05%)d 0.00( 0.04%) 0.0002 -0.5908 0.0022 -0.0010 -0.7069 -0.0084 -0.0000 -0.0000 -0.3882 0.0048 -0.0000 -0.0150 -0.0000 -0.0140 0.0009 ( 51.41%) -0.7170* C 12 s( 33.96%)p 1.94( 65.99%)d 0.00( 0.05%) 0.0000 -0.5827 0.0059 -0.0016 0.6964 -0.0023 -0.0000 -0.0000 0.4178 0.0192 -0.0000 -0.0153 -0.0000 -0.0161 0.0021 161. (0.46303) BD*( 2) C 7 - C 12 ( 42.80%) 0.6542* 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 -0.9999 -0.0022 -0.0000 -0.0000 -0.0101 -0.0000 -0.0027 -0.0000 -0.0000 ( 57.20%) -0.7563* 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 -0.9997 -0.0071 -0.0000 -0.0000 0.0212 -0.0000 0.0011 -0.0000 -0.0000 162. (0.01059) BD*( 1) C 8 - C 9 ( 49.87%) 0.7062* C 8 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) 0.0000 -0.5906 0.0085 -0.0001 0.0106 0.0333 -0.0000 -0.0000 -0.8058 -0.0108 -0.0000 -0.0038 -0.0000 -0.0015 -0.0192 ( 50.13%) -0.7080* C 9 s( 35.01%)p 1.85( 64.95%)d 0.00( 0.04%) 0.0002 -0.5916 0.0093 -0.0004 0.0068 0.0336 -0.0000 -0.0000 0.8051 0.0128 -0.0000 0.0040 -0.0000 -0.0018 -0.0192 163. (0.20919) BD*( 2) C 8 - C 9 ( 53.41%) 0.7309* 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 0.9997 -0.0061 0.0000 0.0000 0.0095 0.0000 0.0201 0.0000 0.0000 ( 46.59%) -0.6825* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0075 0.0000 0.0000 0.0135 0.0000 -0.0164 0.0000 0.0000 164. (0.01246) BD*( 1) C 8 - H 19 ( 37.10%) 0.6091* C 8 s( 31.08%)p 2.22( 68.87%)d 0.00( 0.05%) -0.0003 0.5574 0.0109 -0.0012 -0.7165 0.0034 -0.0000 -0.0000 -0.4181 0.0217 -0.0000 0.0172 -0.0000 0.0152 -0.0016 ( 62.90%) -0.7931* H 19 s(100.00%) 1.0000 0.0014 165. (0.01716) BD*( 1) C 9 - C 10 ( 50.97%) 0.7139* C 9 s( 33.85%)p 1.95( 66.10%)d 0.00( 0.05%) -0.0000 0.5818 -0.0078 0.0009 0.6946 -0.0038 0.0000 0.0000 0.4214 0.0297 0.0000 0.0160 0.0000 0.0162 -0.0021 ( 49.03%) -0.7002* C 10 s( 36.93%)p 1.71( 63.03%)d 0.00( 0.05%) -0.0001 0.6077 0.0038 0.0009 -0.7069 -0.0069 0.0000 0.0000 -0.3606 0.0218 0.0000 0.0158 0.0000 0.0142 -0.0028 166. (0.00970) BD*( 1) C 9 - H 18 ( 36.48%) 0.6040* C 9 s( 31.09%)p 2.21( 68.86%)d 0.00( 0.05%) -0.0003 0.5574 0.0134 -0.0009 -0.7181 0.0070 -0.0000 -0.0000 0.4156 -0.0143 -0.0000 -0.0167 -0.0000 0.0147 -0.0009 ( 63.52%) -0.7970* H 18 s(100.00%) 1.0000 0.0015 167. (0.01716) BD*( 1) C 10 - C 11 ( 49.03%) 0.7002* C 10 s( 36.93%)p 1.71( 63.03%)d 0.00( 0.05%) 0.0001 -0.6077 -0.0038 -0.0009 -0.7069 -0.0069 -0.0000 -0.0000 0.3606 -0.0218 -0.0000 0.0158 -0.0000 -0.0142 0.0028 ( 50.97%) -0.7139* C 11 s( 33.85%)p 1.95( 66.10%)d 0.00( 0.05%) 0.0000 -0.5818 0.0078 -0.0009 0.6946 -0.0038 -0.0000 -0.0000 -0.4214 -0.0297 -0.0000 0.0160 -0.0000 -0.0162 0.0021 168. (0.39340) BD*( 2) C 10 - C 11 ( 55.78%) 0.7469* C 10 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 0.9997 -0.0085 0.0000 0.0000 0.0130 0.0000 -0.0185 0.0000 0.0000 ( 44.22%) -0.6650* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0042 0.0000 0.0000 -0.0204 0.0000 -0.0055 0.0000 0.0000 169. (0.02186) BD*( 1) C 10 - N 15 ( 59.55%) 0.7717* C 10 s( 26.00%)p 2.84( 73.89%)d 0.00( 0.10%) -0.0001 0.5098 -0.0125 -0.0029 0.0000 -0.0000 0.0000 0.0000 0.8595 0.0140 0.0000 -0.0000 0.0000 0.0008 0.0319 ( 40.45%) -0.6360* N 15 s( 35.81%)p 1.79( 64.15%)d 0.00( 0.04%) 0.0001 0.5984 0.0007 0.0010 0.0000 -0.0000 0.0000 0.0000 -0.8009 -0.0051 0.0000 0.0000 0.0000 0.0041 0.0199 170. (0.01059) BD*( 1) C 11 - C 12 ( 50.13%) 0.7080* C 11 s( 35.01%)p 1.85( 64.95%)d 0.00( 0.04%) 0.0002 -0.5916 0.0093 -0.0004 -0.0068 -0.0336 0.0000 0.0000 0.8051 0.0128 0.0000 -0.0040 0.0000 -0.0018 -0.0192 ( 49.87%) -0.7062* C 12 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) 0.0000 -0.5906 0.0085 -0.0001 -0.0106 -0.0333 0.0000 0.0000 -0.8058 -0.0108 0.0000 0.0038 0.0000 -0.0015 -0.0192 171. (0.00970) BD*( 1) C 11 - H 14 ( 36.48%) 0.6040* C 11 s( 31.09%)p 2.21( 68.86%)d 0.00( 0.05%) 0.0003 -0.5574 -0.0134 0.0009 -0.7181 0.0070 -0.0000 -0.0000 -0.4156 0.0143 -0.0000 -0.0167 -0.0000 -0.0147 0.0009 ( 63.52%) -0.7970* H 14 s(100.00%) -1.0000 -0.0015 172. (0.01246) BD*( 1) C 12 - H 13 ( 37.10%) 0.6091* C 12 s( 31.08%)p 2.22( 68.87%)d 0.00( 0.05%) 0.0003 -0.5574 -0.0109 0.0012 -0.7165 0.0034 -0.0000 -0.0000 0.4181 -0.0217 -0.0000 0.0172 -0.0000 -0.0152 0.0016 ( 62.90%) -0.7931* H 13 s(100.00%) -1.0000 -0.0014 173. (0.00351) BD*( 1) N 15 - H 16 ( 27.22%) 0.5217* N 15 s( 32.04%)p 2.12( 67.91%)d 0.00( 0.05%) 0.0001 -0.5660 0.0005 0.0004 -0.7069 0.0045 -0.0000 -0.0000 -0.4228 -0.0234 -0.0000 -0.0149 -0.0000 -0.0166 0.0008 ( 72.78%) -0.8531* H 16 s(100.00%) -1.0000 -0.0023 174. (0.00351) BD*( 1) N 15 - H 17 ( 27.22%) 0.5217* N 15 s( 32.04%)p 2.12( 67.91%)d 0.00( 0.05%) 0.0001 -0.5660 0.0005 0.0004 0.7069 -0.0045 -0.0000 -0.0000 -0.4228 -0.0234 -0.0000 0.0149 -0.0000 -0.0166 0.0008 ( 72.78%) -0.8531* H 17 s(100.00%) -1.0000 -0.0023 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 49.5 180.0 51.0 180.0 1.6 -- -- -- 3. BD ( 1) C 1 - H 21 125.1 93.7 125.5 94.9 1.1 -- -- -- 4. BD ( 1) C 1 - H 22 125.1 266.3 125.5 265.1 1.1 -- -- -- 7. BD ( 1) C 3 - H 4 49.5 0.0 51.0 0.0 1.6 -- -- -- 8. BD ( 1) C 3 - H 5 125.1 273.7 125.5 274.9 1.1 -- -- -- 9. BD ( 1) C 3 - H 6 125.1 86.3 125.5 85.1 1.1 -- -- -- 10. BD ( 1) C 7 - C 8 60.0 180.0 61.8 180.0 1.8 122.2 0.0 2.2 11. BD ( 1) C 7 - C 12 60.0 0.0 61.8 0.0 1.8 122.2 180.0 2.2 12. BD ( 2) C 7 - C 12 60.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 13. BD ( 1) C 8 - C 9 0.0 0.0 3.1 180.0 3.1 177.2 180.0 2.8 14. BD ( 2) C 8 - C 9 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 16. BD ( 1) C 9 - C 10 60.0 0.0 56.9 0.0 3.1 115.4 180.0 4.6 18. BD ( 1) C 10 - C 11 120.0 0.0 115.4 0.0 4.6 56.9 180.0 3.1 19. BD ( 2) C 10 - C 11 120.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 21. BD ( 1) C 11 - C 12 180.0 0.0 177.2 0.0 2.8 3.1 0.0 3.1 24. BD ( 1) N 15 - H 16 60.0 0.0 57.6 0.0 2.4 -- -- -- 25. BD ( 1) N 15 - H 17 60.0 180.0 57.6 180.0 2.4 -- -- -- 36. LP*( 1) C 2 -- -- 90.0 90.0 -- -- -- -- 37. LP ( 1) N 15 -- -- 90.0 90.0 -- -- -- -- 161. BD*( 2) C 7 - C 12 60.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 163. BD*( 2) C 8 - C 9 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 168. BD*( 2) C 10 - C 11 120.0 0.0 90.0 90.0 90.0 90.0 90.0 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 / 58. RY*( 1) C 3 0.71 1.42 0.028 1. BD ( 1) C 1 - C 2 / 71. RY*( 1) C 7 1.59 1.81 0.048 1. BD ( 1) C 1 - C 2 /156. BD*( 1) C 3 - H 4 0.88 1.10 0.028 1. BD ( 1) C 1 - C 2 /160. BD*( 1) C 7 - C 12 2.04 1.16 0.044 2. BD ( 1) C 1 - H 20 / 50. RY*( 3) C 2 0.83 1.53 0.032 2. BD ( 1) C 1 - H 20 /154. BD*( 1) C 2 - C 3 3.60 0.87 0.050 2. BD ( 1) C 1 - H 20 /164. BD*( 1) C 8 - H 19 1.34 0.99 0.032 3. BD ( 1) C 1 - H 21 / 36. LP*( 1) C 2 6.17 0.37 0.051 3. BD ( 1) C 1 - H 21 /155. BD*( 1) C 2 - C 7 1.67 0.89 0.034 4. BD ( 1) C 1 - H 22 / 36. LP*( 1) C 2 6.17 0.37 0.051 4. BD ( 1) C 1 - H 22 /155. BD*( 1) C 2 - C 7 1.67 0.89 0.034 5. BD ( 1) C 2 - C 3 / 38. RY*( 1) C 1 0.71 1.42 0.028 5. BD ( 1) C 2 - C 3 / 71. RY*( 1) C 7 1.59 1.81 0.048 5. BD ( 1) C 2 - C 3 /151. BD*( 1) C 1 - H 20 0.88 1.10 0.028 5. BD ( 1) C 2 - C 3 /159. BD*( 1) C 7 - C 8 2.04 1.16 0.044 6. BD ( 1) C 2 - C 7 / 38. RY*( 1) C 1 0.66 1.43 0.028 6. BD ( 1) C 2 - C 7 / 58. RY*( 1) C 3 0.66 1.43 0.028 6. BD ( 1) C 2 - C 7 / 81. RY*( 1) C 8 1.09 1.91 0.041 6. BD ( 1) C 2 - C 7 /121. RY*( 1) C 12 1.09 1.91 0.041 6. BD ( 1) C 2 - C 7 /159. BD*( 1) C 7 - C 8 1.55 1.18 0.038 6. BD ( 1) C 2 - C 7 /160. BD*( 1) C 7 - C 12 1.55 1.18 0.038 6. BD ( 1) C 2 - C 7 /162. BD*( 1) C 8 - C 9 1.77 1.18 0.041 6. BD ( 1) C 2 - C 7 /170. BD*( 1) C 11 - C 12 1.77 1.18 0.041 7. BD ( 1) C 3 - H 4 / 50. RY*( 3) C 2 0.83 1.53 0.032 7. BD ( 1) C 3 - H 4 /150. BD*( 1) C 1 - C 2 3.60 0.87 0.050 7. BD ( 1) C 3 - H 4 /172. BD*( 1) C 12 - H 13 1.34 0.99 0.032 8. BD ( 1) C 3 - H 5 / 36. LP*( 1) C 2 6.17 0.37 0.051 8. BD ( 1) C 3 - H 5 /155. BD*( 1) C 2 - C 7 1.67 0.89 0.034 9. BD ( 1) C 3 - H 6 / 36. LP*( 1) C 2 6.17 0.37 0.051 9. BD ( 1) C 3 - H 6 /155. BD*( 1) C 2 - C 7 1.67 0.89 0.034 10. BD ( 1) C 7 - C 8 / 48. RY*( 1) C 2 1.45 1.84 0.046 10. BD ( 1) C 7 - C 8 / 91. RY*( 1) C 9 0.91 1.96 0.038 10. BD ( 1) C 7 - C 8 / 92. RY*( 2) C 9 1.31 1.44 0.039 10. BD ( 1) C 7 - C 8 /122. RY*( 2) C 12 0.61 1.51 0.027 10. BD ( 1) C 7 - C 8 /154. BD*( 1) C 2 - C 3 1.24 1.06 0.032 10. BD ( 1) C 7 - C 8 /155. BD*( 1) C 2 - C 7 1.59 1.08 0.037 10. BD ( 1) C 7 - C 8 /160. BD*( 1) C 7 - C 12 3.04 1.23 0.055 10. BD ( 1) C 7 - C 8 /162. BD*( 1) C 8 - C 9 1.76 1.23 0.042 10. BD ( 1) C 7 - C 8 /164. BD*( 1) C 8 - H 19 0.98 1.17 0.030 10. BD ( 1) C 7 - C 8 /166. BD*( 1) C 9 - H 18 1.77 1.17 0.041 10. BD ( 1) C 7 - C 8 /172. BD*( 1) C 12 - H 13 1.70 1.17 0.040 11. BD ( 1) C 7 - C 12 / 48. RY*( 1) C 2 1.45 1.84 0.046 11. BD ( 1) C 7 - C 12 / 82. RY*( 2) C 8 0.61 1.51 0.027 11. BD ( 1) C 7 - C 12 /111. RY*( 1) C 11 0.91 1.96 0.038 11. BD ( 1) C 7 - C 12 /112. RY*( 2) C 11 1.31 1.44 0.039 11. BD ( 1) C 7 - C 12 /150. BD*( 1) C 1 - C 2 1.24 1.06 0.032 11. BD ( 1) C 7 - C 12 /155. BD*( 1) C 2 - C 7 1.59 1.08 0.037 11. BD ( 1) C 7 - C 12 /159. BD*( 1) C 7 - C 8 3.04 1.23 0.055 11. BD ( 1) C 7 - C 12 /164. BD*( 1) C 8 - H 19 1.70 1.17 0.040 11. BD ( 1) C 7 - C 12 /170. BD*( 1) C 11 - C 12 1.76 1.23 0.042 11. BD ( 1) C 7 - C 12 /171. BD*( 1) C 11 - H 14 1.77 1.17 0.041 11. BD ( 1) C 7 - C 12 /172. BD*( 1) C 12 - H 13 0.98 1.17 0.030 12. BD ( 2) C 7 - C 12 / 36. LP*( 1) C 2 67.90 0.12 0.082 12. BD ( 2) C 7 - C 12 / 55. RY*( 8) C 2 0.70 1.75 0.036 12. BD ( 2) C 7 - C 12 / 83. RY*( 3) C 8 0.98 1.71 0.042 12. BD ( 2) C 7 - C 12 /114. RY*( 4) C 11 0.82 1.69 0.038 12. BD ( 2) C 7 - C 12 /161. BD*( 2) C 7 - C 12 0.97 0.26 0.014 12. BD ( 2) C 7 - C 12 /163. BD*( 2) C 8 - C 9 17.84 0.27 0.067 12. BD ( 2) C 7 - C 12 /168. BD*( 2) C 10 - C 11 13.70 0.26 0.055 13. BD ( 1) C 8 - C 9 / 71. RY*( 1) C 7 1.31 1.86 0.044 13. BD ( 1) C 8 - C 9 / 72. RY*( 2) C 7 0.92 1.96 0.038 13. BD ( 1) C 8 - C 9 /101. RY*( 1) C 10 1.89 1.73 0.051 13. BD ( 1) C 8 - C 9 /102. RY*( 2) C 10 0.60 1.94 0.030 13. BD ( 1) C 8 - C 9 /155. BD*( 1) C 2 - C 7 3.55 1.07 0.055 13. BD ( 1) C 8 - C 9 /159. BD*( 1) C 7 - C 8 2.12 1.21 0.045 13. BD ( 1) C 8 - C 9 /164. BD*( 1) C 8 - H 19 1.01 1.16 0.031 13. BD ( 1) C 8 - C 9 /165. BD*( 1) C 9 - C 10 1.91 1.21 0.043 13. BD ( 1) C 8 - C 9 /166. BD*( 1) C 9 - H 18 1.03 1.16 0.031 13. BD ( 1) C 8 - C 9 /169. BD*( 1) C 10 - N 15 3.92 0.98 0.055 14. BD ( 2) C 8 - C 9 / 74. RY*( 4) C 7 0.77 1.58 0.034 14. BD ( 2) C 8 - C 9 / 93. RY*( 3) C 9 0.52 1.27 0.025 14. BD ( 2) C 8 - C 9 /104. RY*( 4) C 10 0.60 2.13 0.034 14. BD ( 2) C 8 - C 9 /161. BD*( 2) C 7 - C 12 14.91 0.26 0.058 14. BD ( 2) C 8 - C 9 /168. BD*( 2) C 10 - C 11 22.36 0.27 0.071 15. BD ( 1) C 8 - H 19 / 72. RY*( 2) C 7 1.52 1.81 0.047 15. BD ( 1) C 8 - H 19 / 91. RY*( 1) C 9 1.19 1.79 0.041 15. BD ( 1) C 8 - H 19 /151. BD*( 1) C 1 - H 20 1.55 1.00 0.035 15. BD ( 1) C 8 - H 19 /159. BD*( 1) C 7 - C 8 0.90 1.06 0.028 15. BD ( 1) C 8 - H 19 /160. BD*( 1) C 7 - C 12 4.09 1.06 0.059 15. BD ( 1) C 8 - H 19 /162. BD*( 1) C 8 - C 9 0.67 1.07 0.024 15. BD ( 1) C 8 - H 19 /165. BD*( 1) C 9 - C 10 3.30 1.06 0.053 16. BD ( 1) C 9 - C 10 / 81. RY*( 1) C 8 0.96 1.96 0.039 16. BD ( 1) C 9 - C 10 / 82. RY*( 2) C 8 1.22 1.52 0.039 16. BD ( 1) C 9 - C 10 /111. RY*( 1) C 11 0.55 1.96 0.029 16. BD ( 1) C 9 - C 10 /112. RY*( 2) C 11 0.87 1.45 0.032 16. BD ( 1) C 9 - C 10 /133. RY*( 1) N 15 0.70 2.13 0.035 16. BD ( 1) C 9 - C 10 /162. BD*( 1) C 8 - C 9 1.63 1.24 0.040 16. BD ( 1) C 9 - C 10 /164. BD*( 1) C 8 - H 19 1.78 1.18 0.041 16. BD ( 1) C 9 - C 10 /166. BD*( 1) C 9 - H 18 0.99 1.18 0.031 16. BD ( 1) C 9 - C 10 /167. BD*( 1) C 10 - C 11 2.32 1.23 0.048 16. BD ( 1) C 9 - C 10 /171. BD*( 1) C 11 - H 14 1.75 1.18 0.041 16. BD ( 1) C 9 - C 10 /173. BD*( 1) N 15 - H 16 0.91 1.10 0.028 17. BD ( 1) C 9 - H 18 / 81. RY*( 1) C 8 1.04 1.78 0.039 17. BD ( 1) C 9 - H 18 /102. RY*( 2) C 10 1.40 1.78 0.045 17. BD ( 1) C 9 - H 18 /159. BD*( 1) C 7 - C 8 3.36 1.05 0.053 17. BD ( 1) C 9 - H 18 /162. BD*( 1) C 8 - C 9 0.79 1.06 0.026 17. BD ( 1) C 9 - H 18 /165. BD*( 1) C 9 - C 10 0.67 1.05 0.024 17. BD ( 1) C 9 - H 18 /167. BD*( 1) C 10 - C 11 3.81 1.05 0.056 18. BD ( 1) C 10 - C 11 / 91. RY*( 1) C 9 0.55 1.96 0.029 18. BD ( 1) C 10 - C 11 / 92. RY*( 2) C 9 0.87 1.45 0.032 18. BD ( 1) C 10 - C 11 /121. RY*( 1) C 12 0.96 1.96 0.039 18. BD ( 1) C 10 - C 11 /122. RY*( 2) C 12 1.22 1.52 0.039 18. BD ( 1) C 10 - C 11 /133. RY*( 1) N 15 0.70 2.13 0.035 18. BD ( 1) C 10 - C 11 /165. BD*( 1) C 9 - C 10 2.32 1.23 0.048 18. BD ( 1) C 10 - C 11 /166. BD*( 1) C 9 - H 18 1.75 1.18 0.041 18. BD ( 1) C 10 - C 11 /170. BD*( 1) C 11 - C 12 1.63 1.24 0.040 18. BD ( 1) C 10 - C 11 /171. BD*( 1) C 11 - H 14 0.99 1.18 0.031 18. BD ( 1) C 10 - C 11 /172. BD*( 1) C 12 - H 13 1.78 1.18 0.041 18. BD ( 1) C 10 - C 11 /174. BD*( 1) N 15 - H 17 0.91 1.10 0.028 19. BD ( 2) C 10 - C 11 / 93. RY*( 3) C 9 1.11 1.27 0.039 19. BD ( 2) C 10 - C 11 /114. RY*( 4) C 11 0.65 1.69 0.034 19. BD ( 2) C 10 - C 11 /125. RY*( 5) C 12 1.43 1.42 0.047 19. BD ( 2) C 10 - C 11 /134. RY*( 2) N 15 0.77 1.08 0.030 19. BD ( 2) C 10 - C 11 /161. BD*( 2) C 7 - C 12 26.59 0.26 0.075 19. BD ( 2) C 10 - C 11 /163. BD*( 2) C 8 - C 9 12.32 0.27 0.056 19. BD ( 2) C 10 - C 11 /168. BD*( 2) C 10 - C 11 1.58 0.26 0.019 20. BD ( 1) C 10 - N 15 /162. BD*( 1) C 8 - C 9 1.60 1.25 0.040 20. BD ( 1) C 10 - N 15 /170. BD*( 1) C 11 - C 12 1.60 1.25 0.040 21. BD ( 1) C 11 - C 12 / 71. RY*( 1) C 7 1.31 1.86 0.044 21. BD ( 1) C 11 - C 12 / 72. RY*( 2) C 7 0.92 1.96 0.038 21. BD ( 1) C 11 - C 12 /101. RY*( 1) C 10 1.89 1.73 0.051 21. BD ( 1) C 11 - C 12 /102. RY*( 2) C 10 0.60 1.94 0.030 21. BD ( 1) C 11 - C 12 /155. BD*( 1) C 2 - C 7 3.55 1.07 0.055 21. BD ( 1) C 11 - C 12 /160. BD*( 1) C 7 - C 12 2.12 1.21 0.045 21. BD ( 1) C 11 - C 12 /167. BD*( 1) C 10 - C 11 1.91 1.21 0.043 21. BD ( 1) C 11 - C 12 /169. BD*( 1) C 10 - N 15 3.92 0.98 0.055 21. BD ( 1) C 11 - C 12 /171. BD*( 1) C 11 - H 14 1.03 1.16 0.031 21. BD ( 1) C 11 - C 12 /172. BD*( 1) C 12 - H 13 1.01 1.16 0.031 22. BD ( 1) C 11 - H 14 /102. RY*( 2) C 10 1.40 1.78 0.045 22. BD ( 1) C 11 - H 14 /121. RY*( 1) C 12 1.04 1.78 0.039 22. BD ( 1) C 11 - H 14 /160. BD*( 1) C 7 - C 12 3.36 1.05 0.053 22. BD ( 1) C 11 - H 14 /165. BD*( 1) C 9 - C 10 3.81 1.05 0.056 22. BD ( 1) C 11 - H 14 /167. BD*( 1) C 10 - C 11 0.67 1.05 0.024 22. BD ( 1) C 11 - H 14 /170. BD*( 1) C 11 - C 12 0.79 1.06 0.026 23. BD ( 1) C 12 - H 13 / 72. RY*( 2) C 7 1.52 1.81 0.047 23. BD ( 1) C 12 - H 13 /111. RY*( 1) C 11 1.19 1.79 0.041 23. BD ( 1) C 12 - H 13 /156. BD*( 1) C 3 - H 4 1.55 1.00 0.035 23. BD ( 1) C 12 - H 13 /159. BD*( 1) C 7 - C 8 4.09 1.06 0.059 23. BD ( 1) C 12 - H 13 /160. BD*( 1) C 7 - C 12 0.90 1.06 0.028 23. BD ( 1) C 12 - H 13 /167. BD*( 1) C 10 - C 11 3.30 1.06 0.053 23. BD ( 1) C 12 - H 13 /170. BD*( 1) C 11 - C 12 0.67 1.07 0.024 24. BD ( 1) N 15 - H 16 /101. RY*( 1) C 10 1.64 1.68 0.047 24. BD ( 1) N 15 - H 16 /165. BD*( 1) C 9 - C 10 2.43 1.16 0.047 25. BD ( 1) N 15 - H 17 /101. RY*( 1) C 10 1.64 1.68 0.047 25. BD ( 1) N 15 - H 17 /167. BD*( 1) C 10 - C 11 2.43 1.16 0.047 26. CR ( 1) C 1 / 48. RY*( 1) C 2 1.29 11.20 0.108 26. CR ( 1) C 1 /147. RY*( 1) H 20 0.58 10.83 0.071 26. CR ( 1) C 1 /148. RY*( 1) H 21 0.55 10.72 0.069 26. CR ( 1) C 1 /149. RY*( 1) H 22 0.55 10.72 0.069 27. CR ( 1) C 2 / 39. RY*( 2) C 1 1.17 10.83 0.100 27. CR ( 1) C 2 / 59. RY*( 2) C 3 1.17 10.83 0.100 27. CR ( 1) C 2 / 72. RY*( 2) C 7 1.02 11.44 0.096 27. CR ( 1) C 2 /159. BD*( 1) C 7 - C 8 0.52 10.69 0.067 27. CR ( 1) C 2 /160. BD*( 1) C 7 - C 12 0.52 10.69 0.067 28. CR ( 1) C 3 / 48. RY*( 1) C 2 1.29 11.20 0.108 28. CR ( 1) C 3 / 68. RY*( 1) H 4 0.58 10.83 0.071 28. CR ( 1) C 3 / 69. RY*( 1) H 5 0.55 10.72 0.069 28. CR ( 1) C 3 / 70. RY*( 1) H 6 0.55 10.72 0.069 29. CR ( 1) C 7 / 50. RY*( 3) C 2 1.67 11.11 0.122 29. CR ( 1) C 7 / 82. RY*( 2) C 8 1.29 10.90 0.106 29. CR ( 1) C 7 /122. RY*( 2) C 12 1.29 10.90 0.106 29. CR ( 1) C 7 /162. BD*( 1) C 8 - C 9 0.55 10.62 0.068 29. CR ( 1) C 7 /164. BD*( 1) C 8 - H 19 0.55 10.56 0.068 29. CR ( 1) C 7 /170. BD*( 1) C 11 - C 12 0.55 10.62 0.068 29. CR ( 1) C 7 /172. BD*( 1) C 12 - H 13 0.55 10.56 0.068 30. CR ( 1) C 8 / 71. RY*( 1) C 7 1.65 11.26 0.122 30. CR ( 1) C 8 / 72. RY*( 2) C 7 0.58 11.36 0.072 30. CR ( 1) C 8 / 92. RY*( 2) C 9 1.42 10.82 0.111 30. CR ( 1) C 8 /146. RY*( 1) H 19 0.59 10.74 0.071 30. CR ( 1) C 8 /155. BD*( 1) C 2 - C 7 0.84 10.46 0.084 30. CR ( 1) C 8 /160. BD*( 1) C 7 - C 12 0.87 10.61 0.086 30. CR ( 1) C 8 /165. BD*( 1) C 9 - C 10 0.68 10.60 0.076 30. CR ( 1) C 8 /166. BD*( 1) C 9 - H 18 0.54 10.55 0.067 31. CR ( 1) C 9 / 82. RY*( 2) C 8 1.35 10.88 0.108 31. CR ( 1) C 9 /101. RY*( 1) C 10 2.07 11.12 0.136 31. CR ( 1) C 9 /102. RY*( 2) C 10 0.58 11.32 0.072 31. CR ( 1) C 9 /145. RY*( 1) H 18 0.51 10.65 0.066 31. CR ( 1) C 9 /159. BD*( 1) C 7 - C 8 0.71 10.60 0.078 31. CR ( 1) C 9 /164. BD*( 1) C 8 - H 19 0.58 10.55 0.070 31. CR ( 1) C 9 /167. BD*( 1) C 10 - C 11 0.82 10.59 0.084 31. CR ( 1) C 9 /169. BD*( 1) C 10 - N 15 0.74 10.36 0.079 32. CR ( 1) C 10 / 92. RY*( 2) C 9 1.31 10.88 0.107 32. CR ( 1) C 10 /112. RY*( 2) C 11 1.31 10.88 0.107 32. CR ( 1) C 10 /162. BD*( 1) C 8 - C 9 0.54 10.68 0.068 32. CR ( 1) C 10 /165. BD*( 1) C 9 - C 10 0.52 10.67 0.067 32. CR ( 1) C 10 /166. BD*( 1) C 9 - H 18 0.54 10.62 0.068 32. CR ( 1) C 10 /167. BD*( 1) C 10 - C 11 0.52 10.67 0.067 32. CR ( 1) C 10 /169. BD*( 1) C 10 - N 15 0.92 10.44 0.088 32. CR ( 1) C 10 /170. BD*( 1) C 11 - C 12 0.54 10.68 0.068 32. CR ( 1) C 10 /171. BD*( 1) C 11 - H 14 0.54 10.62 0.068 33. CR ( 1) C 11 /101. RY*( 1) C 10 2.07 11.12 0.136 33. CR ( 1) C 11 /102. RY*( 2) C 10 0.58 11.32 0.072 33. CR ( 1) C 11 /122. RY*( 2) C 12 1.35 10.88 0.108 33. CR ( 1) C 11 /132. RY*( 1) H 14 0.51 10.65 0.066 33. CR ( 1) C 11 /160. BD*( 1) C 7 - C 12 0.71 10.60 0.078 33. CR ( 1) C 11 /165. BD*( 1) C 9 - C 10 0.82 10.59 0.084 33. CR ( 1) C 11 /169. BD*( 1) C 10 - N 15 0.74 10.36 0.079 33. CR ( 1) C 11 /172. BD*( 1) C 12 - H 13 0.58 10.55 0.070 34. CR ( 1) C 12 / 71. RY*( 1) C 7 1.65 11.26 0.122 34. CR ( 1) C 12 / 72. RY*( 2) C 7 0.58 11.36 0.072 34. CR ( 1) C 12 /112. RY*( 2) C 11 1.42 10.82 0.111 34. CR ( 1) C 12 /131. RY*( 1) H 13 0.59 10.74 0.071 34. CR ( 1) C 12 /155. BD*( 1) C 2 - C 7 0.84 10.46 0.084 34. CR ( 1) C 12 /159. BD*( 1) C 7 - C 8 0.87 10.61 0.086 34. CR ( 1) C 12 /167. BD*( 1) C 10 - C 11 0.68 10.60 0.076 34. CR ( 1) C 12 /171. BD*( 1) C 11 - H 14 0.54 10.55 0.067 35. CR ( 1) N 15 /102. RY*( 2) C 10 1.34 15.50 0.129 35. CR ( 1) N 15 /105. RY*( 5) C 10 0.67 15.17 0.090 36. LP*( 1) C 2 / 78. RY*( 8) C 7 0.84 1.38 0.055 36. LP*( 1) C 2 /152. BD*( 1) C 1 - H 21 1.81 0.59 0.053 36. LP*( 1) C 2 /153. BD*( 1) C 1 - H 22 1.81 0.59 0.053 36. LP*( 1) C 2 /157. BD*( 1) C 3 - H 5 1.81 0.59 0.053 36. LP*( 1) C 2 /158. BD*( 1) C 3 - H 6 1.81 0.59 0.053 36. LP*( 1) C 2 /161. BD*( 2) C 7 - C 12 28.30 0.14 0.078 37. LP ( 1) N 15 /103. RY*( 3) C 10 1.18 2.06 0.047 37. LP ( 1) N 15 /109. RY*( 9) C 10 0.56 0.93 0.022 37. LP ( 1) N 15 /168. BD*( 2) C 10 - C 11 30.12 0.25 0.080 161. BD*( 2) C 7 - C 12 / 73. RY*( 3) C 7 0.70 1.84 0.067 161. BD*( 2) C 7 - C 12 /114. RY*( 4) C 11 0.55 1.43 0.052 161. BD*( 2) C 7 - C 12 /123. RY*( 3) C 12 1.44 1.42 0.084 161. BD*( 2) C 7 - C 12 /125. RY*( 5) C 12 0.53 1.16 0.046 163. BD*( 2) C 8 - C 9 / 84. RY*( 4) C 8 1.15 1.12 0.099 163. BD*( 2) C 8 - C 9 / 94. RY*( 4) C 9 0.62 1.53 0.085 168. BD*( 2) C 10 - C 11 / 93. RY*( 3) C 9 0.64 1.01 0.051 168. BD*( 2) C 10 - C 11 /103. RY*( 3) C 10 0.50 1.80 0.060 168. BD*( 2) C 10 - C 11 /109. RY*( 9) C 10 0.70 0.68 0.044 168. BD*( 2) C 10 - C 11 /113. RY*( 3) C 11 1.77 1.12 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H12N) 1. BD ( 1) C 1 - C 2 1.99057 -0.78662 160(v),71(v),156(v),58(v) 2. BD ( 1) C 1 - H 20 1.98624 -0.66421 154(v),164(r),50(v) 3. BD ( 1) C 1 - H 21 1.96046 -0.66046 36(v),155(v) 4. BD ( 1) C 1 - H 22 1.96046 -0.66046 36(v),155(v) 5. BD ( 1) C 2 - C 3 1.99057 -0.78662 159(v),71(v),151(v),38(v) 6. BD ( 1) C 2 - C 7 1.98173 -0.80044 162(v),170(v),159(g),160(g) 81(v),121(v),38(v),58(v) 7. BD ( 1) C 3 - H 4 1.98624 -0.66421 150(v),172(r),50(v) 8. BD ( 1) C 3 - H 5 1.96046 -0.66046 36(v),155(v) 9. BD ( 1) C 3 - H 6 1.96046 -0.66046 36(v),155(v) 10. BD ( 1) C 7 - C 8 1.97936 -0.85105 160(g),166(v),162(g),172(v) 155(g),48(v),92(v),154(v) 164(g),91(v),122(v) 11. BD ( 1) C 7 - C 12 1.97936 -0.85105 159(g),171(v),170(g),164(v) 155(g),48(v),112(v),150(v) 172(g),111(v),82(v) 12. BD ( 2) C 7 - C 12 1.50467 -0.40338 36(v),163(v),168(v),83(v) 114(v),161(g),55(v) 13. BD ( 1) C 8 - C 9 1.97737 -0.83634 169(v),155(v),159(g),165(g) 101(v),71(v),166(g),164(g) 72(v),102(v) 14. BD ( 2) C 8 - C 9 1.71152 -0.40426 168(v),161(v),74(v),104(v) 93(g) 15. BD ( 1) C 8 - H 19 1.97893 -0.68629 160(v),165(v),151(r),72(v) 91(v),159(g),162(g) 16. BD ( 1) C 9 - C 10 1.98189 -0.85824 167(g),164(v),171(v),162(g) 82(v),166(g),81(v),173(v) 112(v),133(v),111(v) 17. BD ( 1) C 9 - H 18 1.98110 -0.67535 167(v),159(v),102(v),81(v) 162(g),165(g) 18. BD ( 1) C 10 - C 11 1.98189 -0.85824 165(g),172(v),166(v),170(g) 122(v),171(g),121(v),174(v) 92(v),133(v),91(v) 19. BD ( 2) C 10 - C 11 1.50169 -0.40243 161(v),163(v),125(v),168(g) 93(v),134(v),114(g) 20. BD ( 1) C 10 - N 15 1.99288 -0.86733 162(v),170(v) 21. BD ( 1) C 11 - C 12 1.97737 -0.83634 169(v),155(v),160(g),167(g) 101(v),71(v),171(g),172(g) 72(v),102(v) 22. BD ( 1) C 11 - H 14 1.98110 -0.67535 165(v),160(v),102(v),121(v) 170(g),167(g) 23. BD ( 1) C 12 - H 13 1.97893 -0.68629 159(v),167(v),156(r),72(v) 111(v),160(g),170(g) 24. BD ( 1) N 15 - H 16 1.99407 -0.78502 165(v),101(v) 25. BD ( 1) N 15 - H 17 1.99407 -0.78502 167(v),101(v) 26. CR ( 1) C 1 1.99932 -10.21756 48(v),147(v),148(v),149(v) 27. CR ( 1) C 2 1.99928 -10.31755 39(v),59(v),72(v),159(v) 160(v) 28. CR ( 1) C 3 1.99932 -10.21756 48(v),68(v),69(v),70(v) 29. CR ( 1) C 7 1.99896 -10.23933 50(v),82(v),122(v),162(v) 170(v),164(v),172(v) 30. CR ( 1) C 8 1.99908 -10.23153 71(v),92(v),160(v),155(v) 165(v),146(v),72(v),166(v) 31. CR ( 1) C 9 1.99905 -10.22265 101(v),82(v),167(v),169(v) 159(v),164(v),102(v),145(v) 32. CR ( 1) C 10 1.99887 -10.29619 92(v),112(v),169(g),162(v) 170(v),166(v),171(v),165(g) 167(g) 33. CR ( 1) C 11 1.99905 -10.22265 101(v),122(v),165(v),169(v) 160(v),172(v),102(v),132(v) 34. CR ( 1) C 12 1.99908 -10.23153 71(v),112(v),159(v),155(v) 167(v),131(v),72(v),171(v) 35. CR ( 1) N 15 1.99962 -14.39830 102(v),105(v) 36. LP*( 1) C 2 0.61405 -0.28560 161(v),152(v),153(v),157(v) 158(v),78(v) 37. LP ( 1) N 15 1.71334 -0.39043 168(v),103(v),109(v) 38. RY*( 1) C 1 0.00228 0.63327 39. RY*( 2) C 1 0.00043 0.51129 40. RY*( 3) C 1 0.00028 1.49159 41. RY*( 4) C 1 0.00005 1.38188 42. RY*( 5) C 1 0.00003 0.85741 43. RY*( 6) C 1 0.00001 2.01106 44. RY*( 7) C 1 0.00000 1.75087 45. RY*( 8) C 1 0.00000 3.73322 46. RY*( 9) C 1 0.00001 2.00723 47. RY*( 10) C 1 0.00001 1.72436 48. RY*( 1) C 2 0.00462 0.98490 49. RY*( 2) C 2 0.00180 0.81079 50. RY*( 3) C 2 0.00169 0.86760 51. RY*( 4) C 2 0.00037 1.67501 52. RY*( 5) C 2 0.00037 1.62775 53. RY*( 6) C 2 0.00029 1.11056 54. RY*( 7) C 2 0.00020 2.03418 55. RY*( 8) C 2 0.00013 1.34519 56. RY*( 9) C 2 0.00001 2.06194 57. RY*( 10) C 2 0.00001 3.95776 58. RY*( 1) C 3 0.00228 0.63327 59. RY*( 2) C 3 0.00043 0.51129 60. RY*( 3) C 3 0.00028 1.49159 61. RY*( 4) C 3 0.00005 1.38188 62. RY*( 5) C 3 0.00003 0.85741 63. RY*( 6) C 3 0.00001 2.01106 64. RY*( 7) C 3 0.00000 1.75087 65. RY*( 8) C 3 0.00000 3.73322 66. RY*( 9) C 3 0.00001 2.00723 67. RY*( 10) C 3 0.00001 1.72436 68. RY*( 1) H 4 0.00060 0.61138 69. RY*( 1) H 5 0.00068 0.50189 70. RY*( 1) H 6 0.00068 0.50189 71. RY*( 1) C 7 0.00556 1.02482 72. RY*( 2) C 7 0.00482 1.12580 73. RY*( 3) C 7 0.00073 1.69958 74. RY*( 4) C 7 0.00053 1.18067 75. RY*( 5) C 7 0.00027 0.82686 76. RY*( 6) C 7 0.00013 2.22167 77. RY*( 7) C 7 0.00007 2.20600 78. RY*( 8) C 7 0.00005 1.09548 79. RY*( 9) C 7 0.00005 3.51854 80. RY*( 10) C 7 0.00001 2.59137 81. RY*( 1) C 8 0.00434 1.10654 82. RY*( 2) C 8 0.00247 0.65975 83. RY*( 3) C 8 0.00088 1.31129 84. RY*( 4) C 8 0.00023 0.99158 85. RY*( 5) C 8 0.00022 0.96952 86. RY*( 6) C 8 0.00008 2.19072 87. RY*( 7) C 8 0.00004 2.65266 88. RY*( 8) C 8 0.00003 2.85377 89. RY*( 9) C 8 0.00001 2.63981 90. RY*( 10) C 8 0.00001 1.55368 91. RY*( 1) C 9 0.00443 1.10423 92. RY*( 2) C 9 0.00261 0.58765 93. RY*( 3) C 9 0.00048 0.86683 94. RY*( 4) C 9 0.00031 1.40150 95. RY*( 5) C 9 0.00027 0.96027 96. RY*( 6) C 9 0.00007 2.21087 97. RY*( 7) C 9 0.00004 3.30924 98. RY*( 8) C 9 0.00002 1.59984 99. RY*( 9) C 9 0.00002 1.95723 100. RY*( 10) C 9 0.00001 2.86767 101. RY*( 1) C 10 0.00638 0.89642 102. RY*( 2) C 10 0.00434 1.09965 103. RY*( 3) C 10 0.00169 1.66521 104. RY*( 4) C 10 0.00075 1.72909 105. RY*( 5) C 10 0.00022 0.76888 106. RY*( 6) C 10 0.00017 2.17290 107. RY*( 7) C 10 0.00014 2.00724 108. RY*( 8) C 10 0.00006 3.67620 109. RY*( 9) C 10 0.00005 0.54031 110. RY*( 10) C 10 0.00001 2.45444 111. RY*( 1) C 11 0.00443 1.10423 112. RY*( 2) C 11 0.00261 0.58765 113. RY*( 3) C 11 0.00055 0.98431 114. RY*( 4) C 11 0.00029 1.28401 115. RY*( 5) C 11 0.00027 0.96027 116. RY*( 6) C 11 0.00007 2.21087 117. RY*( 7) C 11 0.00004 3.30924 118. RY*( 8) C 11 0.00002 1.59957 119. RY*( 9) C 11 0.00002 1.95723 120. RY*( 10) C 11 0.00001 2.86767 121. RY*( 1) C 12 0.00434 1.10654 122. RY*( 2) C 12 0.00247 0.65975 123. RY*( 3) C 12 0.00114 1.28163 124. RY*( 4) C 12 0.00022 0.96952 125. RY*( 5) C 12 0.00022 1.02249 126. RY*( 6) C 12 0.00008 2.19072 127. RY*( 7) C 12 0.00004 2.65272 128. RY*( 8) C 12 0.00003 2.85371 129. RY*( 9) C 12 0.00001 2.63981 130. RY*( 10) C 12 0.00001 1.55113 131. RY*( 1) H 13 0.00070 0.51316 132. RY*( 1) H 14 0.00070 0.42951 133. RY*( 1) N 15 0.00167 1.27510 134. RY*( 2) N 15 0.00098 0.67693 135. RY*( 3) N 15 0.00013 0.79721 136. RY*( 4) N 15 0.00003 1.92150 137. RY*( 5) N 15 0.00002 2.08250 138. RY*( 6) N 15 0.00001 1.51850 139. RY*( 7) N 15 0.00001 1.90469 140. RY*( 8) N 15 0.00000 1.58286 141. RY*( 9) N 15 0.00000 1.92457 142. RY*( 10) N 15 0.00000 2.65438 143. RY*( 1) H 16 0.00064 0.45548 144. RY*( 1) H 17 0.00064 0.45548 145. RY*( 1) H 18 0.00070 0.42951 146. RY*( 1) H 19 0.00070 0.51316 147. RY*( 1) H 20 0.00060 0.61138 148. RY*( 1) H 21 0.00068 0.50189 149. RY*( 1) H 22 0.00068 0.50189 150. BD*( 1) C 1 - C 2 0.01007 0.20435 151. BD*( 1) C 1 - H 20 0.00728 0.31757 152. BD*( 1) C 1 - H 21 0.00585 0.30922 153. BD*( 1) C 1 - H 22 0.00585 0.30922 154. BD*( 1) C 2 - C 3 0.01007 0.20435 155. BD*( 1) C 2 - C 7 0.03013 0.22873 156. BD*( 1) C 3 - H 4 0.00728 0.31757 157. BD*( 1) C 3 - H 5 0.00585 0.30922 158. BD*( 1) C 3 - H 6 0.00585 0.30922 159. BD*( 1) C 7 - C 8 0.01953 0.37469 160. BD*( 1) C 7 - C 12 0.01953 0.37469 161. BD*( 2) C 7 - C 12 0.46303 -0.14185 168(v),163(v),36(v),123(g) 73(g),114(v),125(g) 162. BD*( 1) C 8 - C 9 0.01059 0.38002 163. BD*( 2) C 8 - C 9 0.20919 -0.13275 168(v),161(v),84(g),94(g) 164. BD*( 1) C 8 - H 19 0.01246 0.32290 165. BD*( 1) C 9 - C 10 0.01716 0.37021 166. BD*( 1) C 9 - H 18 0.00970 0.32188 167. BD*( 1) C 10 - C 11 0.01716 0.37021 168. BD*( 2) C 10 - C 11 0.39340 -0.13922 161(v),163(v),113(g),109(g) 93(v) 169. BD*( 1) C 10 - N 15 0.02186 0.14137 170. BD*( 1) C 11 - C 12 0.01059 0.38002 171. BD*( 1) C 11 - H 14 0.00970 0.32188 172. BD*( 1) C 12 - H 13 0.01246 0.32290 173. BD*( 1) N 15 - H 16 0.00351 0.23816 174. BD*( 1) N 15 - H 17 0.00351 0.23816 ------------------------------- Total Lewis 69.97834 ( 97.1921%) Valence non-Lewis 1.93565 ( 2.6884%) Rydberg non-Lewis 0.08600 ( 0.1194%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C9H12N1(1+)\AVANAARTSEN\11-Ma r-2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connect ivity\\C9H12N(+1)\\1,1\C\C,1,1.54\C,2,1.54,1,120.\H,3,1.09,2,109.47122 063,1,180.,0\H,3,1.09,2,109.47122063,1,-60.,0\H,3,1.09,2,109.47122063, 1,60.,0\C,2,1.54,1,120.,3,180.,0\C,7,1.4245,2,120.,1,0.,0\C,8,1.4245,7 ,120.,2,-179.9999972,0\C,9,1.4245,8,120.,7,-0.00000191,0\C,10,1.4245,9 ,120.,8,0.,0\C,11,1.4245,10,120.,9,0.00000085,0\H,12,1.09,11,120.,10,- 180.,0\H,11,1.09,10,120.,9,179.9999988,0\N,10,1.52,9,120.,8,-179.99999 88,0\H,15,1.07,10,120.,9,-180.,0\H,15,1.07,10,120.,9,0.,0\H,9,1.09,8,1 20.,7,179.9999988,0\H,8,1.09,9,120.,10,-180.,0\H,1,1.09,2,109.47122063 ,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-A1\HF=-404.6560315\RMSD=3.714e -09\Dipole=0.0089544,0.,-0.0051698\Quadrupole=15.1472468,-17.4170416,2 .2697948,-0.0000004,-11.1522005,0.0000005\PG=C02V [C2(C1C1C1N1),SGV'(C 6H8),X(H4)]\\@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 14:53:42 2019.