Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610686/Gau-977.inp" -scrdir="/scratch/webmo-5066/610686/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 978. 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 12-Apr-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; ------ C7H7N3 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 N 1 B12 2 A11 3 D10 0 N 13 B13 1 A12 2 D11 0 N 14 B14 1 A13 2 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.52 B13 1.275 B14 1.275 B15 1.09 B16 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 109.47122 A12 120. A13 147.10282 A14 109.47122 A15 109.47122 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -60. D14 60. 3 tetrahedral angles replaced. 3 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 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 1 0 0.000000 0.000000 5.479000 11 1 0 2.177621 0.000000 4.221750 12 1 0 2.177621 0.000000 1.707250 13 7 0 -1.433070 0.000000 -0.506667 14 7 0 -1.666050 0.000000 -1.760200 15 7 0 -1.899030 0.000000 -3.013733 16 1 0 0.513831 0.889981 -0.363333 17 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 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 H 5.479000 3.939000 3.454536 2.184034 1.090000 11 H 4.750285 3.454536 2.184034 1.090000 2.184034 12 H 2.767081 2.184034 1.090000 2.184034 3.454536 13 N 1.520000 2.498506 3.837060 4.961087 5.101102 14 N 2.423639 3.696896 4.950559 6.161875 6.370901 15 N 3.562148 4.933842 6.127339 7.387575 7.642432 16 H 1.090000 2.163046 2.855081 4.199105 4.862177 17 H 1.090000 2.163046 2.855081 4.199105 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 H 3.939000 3.454536 4.355242 5.029000 4.355242 13 N 4.188167 2.766114 2.335762 4.786677 6.154827 14 N 5.454117 4.035681 3.504984 6.003785 7.428441 15 N 6.723488 5.307853 4.729196 7.240844 8.702461 16 H 4.490884 3.269104 3.510455 5.390637 5.932027 17 H 4.490884 3.269104 3.510455 5.390637 5.932027 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 N 5.949371 4.235388 0.000000 14 N 7.110382 5.176583 1.275000 0.000000 15 N 8.304896 6.237528 2.550000 1.275000 0.000000 16 H 4.958150 2.801353 2.145468 2.737733 3.693045 17 H 4.958150 2.801353 2.145468 2.737733 3.693045 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C7H7N3 Framework group CS[SG(C7H5N3),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485134 1.233831 0.000000 2 6 0 0.485134 -0.306169 0.000000 3 6 0 1.718787 -1.018419 0.000000 4 6 0 1.718787 -2.442919 0.000000 5 6 0 0.485134 -3.155169 0.000000 6 6 0 -0.748519 -2.442919 0.000000 7 6 0 -0.748519 -1.018419 0.000000 8 1 0 -1.692487 -0.473419 0.000000 9 1 0 -1.692487 -2.987919 0.000000 10 1 0 0.485134 -4.245169 0.000000 11 1 0 2.662755 -2.987919 0.000000 12 1 0 2.662755 -0.473419 0.000000 13 7 0 -0.947936 1.740497 0.000000 14 7 0 -1.180916 2.994030 0.000000 15 7 0 -1.413896 4.247563 0.000000 16 1 0 0.998965 1.597164 0.889981 17 1 0 0.998965 1.597164 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6455426 0.6028339 0.5353968 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 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 **** 5 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 **** 6 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 **** 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 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 **** 9 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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 **** 14 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 **** 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 **** There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 122 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 440.0518325977 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 164 RedAO= T EigKep= 5.67D-04 NBF= 122 42 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 122 42 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") Virtual (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 7 forward-backward iterations EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -435.105049087 A.U. after 17 cycles NFock= 17 Conv=0.18D-08 -V/T= 2.0123 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.51809 -14.42642 -14.40656 -10.25939 -10.21750 Alpha occ. eigenvalues -- -10.20588 -10.20446 -10.20171 -10.20114 -10.19857 Alpha occ. eigenvalues -- -1.07902 -0.93253 -0.84970 -0.78464 -0.74291 Alpha occ. eigenvalues -- -0.70944 -0.61454 -0.59456 -0.54961 -0.51735 Alpha occ. eigenvalues -- -0.49334 -0.47690 -0.46590 -0.45528 -0.43973 Alpha occ. eigenvalues -- -0.43473 -0.42202 -0.40980 -0.35496 -0.35245 Alpha occ. eigenvalues -- -0.34985 -0.29675 -0.26163 -0.25056 -0.24579 Alpha virt. eigenvalues -- -0.07012 -0.03316 -0.01149 -0.00826 0.08654 Alpha virt. eigenvalues -- 0.09311 0.11400 0.12663 0.14370 0.15134 Alpha virt. eigenvalues -- 0.16283 0.18116 0.18387 0.20331 0.22649 Alpha virt. eigenvalues -- 0.28617 0.28860 0.30510 0.33047 0.43731 Alpha virt. eigenvalues -- 0.44439 0.47689 0.51445 0.51888 0.52820 Alpha virt. eigenvalues -- 0.55297 0.56243 0.57072 0.58144 0.59313 Alpha virt. eigenvalues -- 0.59637 0.60331 0.61408 0.62583 0.64822 Alpha virt. eigenvalues -- 0.65394 0.65429 0.66076 0.68488 0.71885 Alpha virt. eigenvalues -- 0.73650 0.74425 0.79884 0.79915 0.82029 Alpha virt. eigenvalues -- 0.83365 0.84328 0.84563 0.86448 0.89178 Alpha virt. eigenvalues -- 0.89938 0.89998 0.91871 0.92664 0.95267 Alpha virt. eigenvalues -- 1.01127 1.03410 1.05734 1.09751 1.13328 Alpha virt. eigenvalues -- 1.15519 1.17192 1.20957 1.25214 1.28879 Alpha virt. eigenvalues -- 1.32937 1.36574 1.38863 1.42818 1.43232 Alpha virt. eigenvalues -- 1.46227 1.46579 1.48276 1.48550 1.50388 Alpha virt. eigenvalues -- 1.51874 1.52416 1.62929 1.74795 1.76657 Alpha virt. eigenvalues -- 1.79070 1.80396 1.81648 1.84975 1.86998 Alpha virt. eigenvalues -- 1.89752 1.91911 1.95660 1.96664 1.98232 Alpha virt. eigenvalues -- 2.00711 2.04177 2.06432 2.07879 2.11326 Alpha virt. eigenvalues -- 2.11848 2.16706 2.18816 2.21628 2.27304 Alpha virt. eigenvalues -- 2.29184 2.30621 2.35579 2.35990 2.51618 Alpha virt. eigenvalues -- 2.55584 2.56984 2.59780 2.62913 2.66247 Alpha virt. eigenvalues -- 2.69436 2.72123 2.75494 2.75509 2.82908 Alpha virt. eigenvalues -- 2.93926 3.01186 3.10301 3.32336 3.41176 Alpha virt. eigenvalues -- 3.68054 4.02632 4.04775 4.10163 4.10340 Alpha virt. eigenvalues -- 4.26057 4.31838 4.41361 4.66277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.51809 -14.42642 -14.40656 -10.25939 -10.21750 1 1 C 1S 0.00001 -0.00000 -0.00001 0.99309 -0.00252 2 2S 0.00009 -0.00001 0.00004 0.04985 -0.00034 3 2PX 0.00002 -0.00002 -0.00021 -0.00048 0.00006 4 2PY -0.00000 0.00002 0.00010 0.00018 0.00029 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00032 0.00041 0.00005 -0.02035 0.00384 7 3PX 0.00032 -0.00011 0.00013 0.00107 -0.00091 8 3PY -0.00027 -0.00013 0.00017 0.00185 -0.00188 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 -0.00002 0.00012 -0.00888 -0.00009 11 4YY -0.00003 0.00001 0.00003 -0.00903 -0.00049 12 4ZZ -0.00001 0.00000 -0.00001 -0.00871 -0.00007 13 4XY 0.00006 -0.00001 -0.00011 -0.00001 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-0.00052 -0.00779 0.21585 164 2S -0.00779 -0.02219 0.10380 0.14069 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.69460 3 2PX 0.58770 4 2PY 0.71136 5 2PZ 0.76162 6 3S 0.55652 7 3PX 0.18825 8 3PY 0.29655 9 3PZ 0.33929 10 4XX 0.00207 11 4YY -0.00074 12 4ZZ 0.00736 13 4XY 0.00930 14 4XZ 0.01306 15 4YZ 0.00783 16 2 C 1S 1.99192 17 2S 0.71179 18 2PX 0.76092 19 2PY 0.70472 20 2PZ 0.57585 21 3S 0.48904 22 3PX 0.11591 23 3PY 0.13614 24 3PZ 0.41090 25 4XX 0.00297 26 4YY 0.00355 27 4ZZ -0.02354 28 4XY 0.01096 29 4XZ 0.00611 30 4YZ 0.00465 31 3 C 1S 1.99188 32 2S 0.70663 33 2PX 0.73732 34 2PY 0.74424 35 2PZ 0.57231 36 3S 0.54371 37 3PX 0.22074 38 3PY 0.20588 39 3PZ 0.44470 40 4XX 0.00921 41 4YY 0.00307 42 4ZZ -0.02455 43 4XY 0.01342 44 4XZ 0.00278 45 4YZ 0.00468 46 4 C 1S 1.99188 47 2S 0.71039 48 2PX 0.74622 49 2PY 0.74198 50 2PZ 0.55692 51 3S 0.53428 52 3PX 0.21786 53 3PY 0.19433 54 3PZ 0.43202 55 4XX 0.00961 56 4YY 0.00273 57 4ZZ -0.02438 58 4XY 0.01290 59 4XZ 0.00272 60 4YZ 0.00484 61 5 C 1S 1.99187 62 2S 0.71024 63 2PX 0.74415 64 2PY 0.74408 65 2PZ 0.55844 66 3S 0.53014 67 3PX 0.17893 68 3PY 0.22829 69 3PZ 0.43390 70 4XX 0.00068 71 4YY 0.01454 72 4ZZ -0.02428 73 4XY 0.00996 74 4XZ 0.00556 75 4YZ 0.00173 76 6 C 1S 1.99190 77 2S 0.71042 78 2PX 0.74519 79 2PY 0.74576 80 2PZ 0.55340 81 3S 0.53804 82 3PX 0.21632 83 3PY 0.20098 84 3PZ 0.43112 85 4XX 0.00945 86 4YY 0.00281 87 4ZZ -0.02440 88 4XY 0.01314 89 4XZ 0.00271 90 4YZ 0.00466 91 7 C 1S 1.99189 92 2S 0.70920 93 2PX 0.74681 94 2PY 0.74933 95 2PZ 0.55623 96 3S 0.54794 97 3PX 0.24219 98 3PY 0.16627 99 3PZ 0.43218 100 4XX 0.00943 101 4YY 0.00298 102 4ZZ -0.02434 103 4XY 0.01312 104 4XZ 0.00283 105 4YZ 0.00459 106 8 H 1S 0.52551 107 2S 0.30770 108 9 H 1S 0.53083 109 2S 0.33102 110 10 H 1S 0.53111 111 2S 0.33412 112 11 H 1S 0.53085 113 2S 0.33206 114 12 H 1S 0.53120 115 2S 0.33969 116 13 N 1S 1.99227 117 2S 0.81659 118 2PX 0.80663 119 2PY 0.69554 120 2PZ 0.85230 121 3S 0.99073 122 3PX 0.40658 123 3PY 0.25578 124 3PZ 0.54046 125 4XX -0.00002 126 4YY 0.00737 127 4ZZ -0.02060 128 4XY 0.01007 129 4XZ 0.00257 130 4YZ 0.01084 131 14 N 1S 1.99196 132 2S 0.84571 133 2PX 0.77576 134 2PY 0.82732 135 2PZ 0.76471 136 3S 0.55435 137 3PX 0.43674 138 3PY 0.00597 139 3PZ 0.45107 140 4XX -0.01214 141 4YY 0.03221 142 4ZZ -0.01825 143 4XY 0.02296 144 4XZ 0.00129 145 4YZ 0.03621 146 15 N 1S 1.99300 147 2S 0.90575 148 2PX 0.61768 149 2PY 0.68299 150 2PZ 0.80837 151 3S 1.06530 152 3PX 0.38461 153 3PY 0.24021 154 3PZ 0.50484 155 4XX -0.01386 156 4YY 0.00218 157 4ZZ -0.01816 158 4XY 0.01328 159 4XZ 0.00041 160 4YZ 0.01146 161 16 H 1S 0.52896 162 2S 0.28375 163 17 H 1S 0.52896 164 2S 0.28375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071559 0.338830 -0.056785 0.004502 0.000306 0.006415 2 C 0.338830 4.732516 0.518249 -0.015554 -0.031361 -0.025694 3 C -0.056785 0.518249 4.971834 0.522608 -0.035622 -0.038670 4 C 0.004502 -0.015554 0.522608 4.870022 0.538538 -0.026049 5 C 0.000306 -0.031361 -0.035622 0.538538 4.867081 0.536231 6 C 0.006415 -0.025694 -0.038670 -0.026049 0.536231 4.912836 7 C -0.059847 0.558073 -0.034153 -0.039540 -0.032623 0.500063 8 H -0.014811 -0.035832 0.005140 0.000215 0.003826 -0.043690 9 H -0.000171 0.003370 0.000720 0.003952 -0.041348 0.357031 10 H 0.000007 0.000558 0.004250 -0.041232 0.359174 -0.041048 11 H -0.000138 0.003222 -0.039060 0.358074 -0.040302 0.003997 12 H -0.006737 -0.049752 0.357971 -0.041016 0.004288 0.000233 13 N 0.210765 -0.031703 0.002223 -0.000064 0.000001 0.000075 14 N -0.033945 0.003524 -0.000119 0.000001 0.000000 -0.000018 15 N -0.001585 -0.000035 0.000000 -0.000000 0.000000 -0.000000 16 H 0.354248 -0.033260 -0.001284 -0.000084 0.000023 -0.000103 17 H 0.354248 -0.033260 -0.001284 -0.000084 0.000023 -0.000103 7 8 9 10 11 12 1 C -0.059847 -0.014811 -0.000171 0.000007 -0.000138 -0.006737 2 C 0.558073 -0.035832 0.003370 0.000558 0.003222 -0.049752 3 C -0.034153 0.005140 0.000720 0.004250 -0.039060 0.357971 4 C -0.039540 0.000215 0.003952 -0.041232 0.358074 -0.041016 5 C -0.032623 0.003826 -0.041348 0.359174 -0.040302 0.004288 6 C 0.500063 -0.043690 0.357031 -0.041048 0.003997 0.000233 7 C 4.932251 0.356940 -0.037093 0.004001 0.000653 0.004918 8 H 0.356940 0.548636 -0.004081 -0.000134 0.000012 -0.000128 9 H -0.037093 -0.004081 0.584214 -0.004622 -0.000154 0.000014 10 H 0.004001 -0.000134 -0.004622 0.589042 -0.004615 -0.000149 11 H 0.000653 0.000012 -0.000154 -0.004615 0.585763 -0.004548 12 H 0.004918 -0.000128 0.000014 -0.000149 -0.004548 0.601764 13 N -0.006507 0.016587 0.000007 -0.000000 0.000000 0.000065 14 N 0.001311 -0.000228 0.000000 -0.000000 -0.000000 0.000001 15 N 0.000009 0.000007 0.000000 -0.000000 -0.000000 0.000000 16 H 0.001104 0.000372 0.000002 -0.000000 0.000000 0.001987 17 H 0.001104 0.000372 0.000002 -0.000000 0.000000 0.001987 13 14 15 16 17 1 C 0.210765 -0.033945 -0.001585 0.354248 0.354248 2 C -0.031703 0.003524 -0.000035 -0.033260 -0.033260 3 C 0.002223 -0.000119 0.000000 -0.001284 -0.001284 4 C -0.000064 0.000001 -0.000000 -0.000084 -0.000084 5 C 0.000001 0.000000 0.000000 0.000023 0.000023 6 C 0.000075 -0.000018 -0.000000 -0.000103 -0.000103 7 C -0.006507 0.001311 0.000009 0.001104 0.001104 8 H 0.016587 -0.000228 0.000007 0.000372 0.000372 9 H 0.000007 0.000000 0.000000 0.000002 0.000002 10 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H 0.000065 0.000001 0.000000 0.001987 0.001987 13 N 7.019535 0.282802 -0.058737 -0.033967 -0.033967 14 N 0.282802 6.043286 0.425908 -0.003338 -0.003338 15 N -0.058737 0.425908 6.830163 0.001167 0.001167 16 H -0.033967 -0.003338 0.001167 0.564135 -0.038290 17 H -0.033967 -0.003338 0.001167 -0.038290 0.564135 Mulliken charges: 1 1 C -0.166861 2 C 0.098108 3 C -0.176019 4 C -0.134288 5 C -0.128235 6 C -0.141508 7 C -0.150664 8 H 0.166798 9 H 0.138157 10 H 0.134769 11 H 0.137095 12 H 0.129104 13 N -0.367118 14 N 0.284152 15 N -0.198064 16 H 0.187287 17 H 0.187287 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.207712 2 C 0.098108 3 C -0.046915 4 C 0.002807 5 C 0.006534 6 C -0.003351 7 C 0.016134 13 N -0.367118 14 N 0.284152 15 N -0.198064 Electronic spatial extent (au): = 1936.5337 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9986 Y= -1.8675 Z= -0.0000 Tot= 2.7354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3130 YY= -62.9024 ZZ= -60.2235 XY= 5.5456 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8333 YY= -3.7561 ZZ= -1.0772 XY= 5.5456 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0465 YYY= -67.7411 ZZZ= -0.0000 XYY= 21.8968 XXY= -9.0937 XXZ= -0.0000 XZZ= -1.8528 YZZ= 10.8708 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.3841 YYYY= -2186.3496 ZZZZ= -65.8689 XXXY= 254.0892 XXXZ= -0.0000 YYYX= 342.9596 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -425.2728 XXZZ= -104.8497 YYZZ= -363.7733 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 91.8543 N-N= 4.400518325977D+02 E-N=-1.888836755538D+03 KE= 4.298186790988D+02 Symmetry A' KE= 4.145936576976D+02 Symmetry A" KE= 1.522502140119D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.518093 21.965098 2 O -14.426425 21.971415 3 O -14.406565 21.964783 4 O -10.259389 15.886977 5 O -10.217498 15.883658 6 O -10.205884 15.881187 7 O -10.204463 15.883676 8 O -10.201714 15.878674 9 O -10.201138 15.886775 10 O -10.198571 15.883203 11 O -1.079022 2.206860 12 O -0.932530 2.139094 13 O -0.849704 1.486232 14 O -0.784639 1.567628 15 O -0.742914 1.564865 16 O -0.709437 1.662654 17 O -0.614541 1.441200 18 O -0.594560 1.536437 19 O -0.549608 1.748942 20 O -0.517355 1.023156 21 O -0.493341 1.233541 22 O -0.476903 1.516806 23 O -0.465904 1.733024 24 O -0.455284 1.687036 25 O -0.439732 1.379116 26 O -0.434728 1.530380 27 O -0.422020 1.233728 28 O -0.409797 1.437241 29 O -0.354965 0.962487 30 O -0.352451 1.398781 31 O -0.349851 1.461054 32 O -0.296753 1.836262 33 O -0.261630 1.652124 34 O -0.250562 1.163301 35 O -0.245790 1.221941 36 V -0.070124 2.239381 37 V -0.033163 2.071296 38 V -0.011494 1.479692 39 V -0.008261 1.436077 40 V 0.086545 1.967701 41 V 0.093108 1.139427 42 V 0.114001 1.386748 43 V 0.126629 1.439897 44 V 0.143704 1.076461 45 V 0.151340 1.266683 46 V 0.162826 1.821987 47 V 0.181158 1.382686 48 V 0.183870 1.369526 49 V 0.203311 1.491352 50 V 0.226492 2.192873 51 V 0.286173 1.525093 52 V 0.288601 1.621758 53 V 0.305096 1.714555 54 V 0.330467 1.859675 55 V 0.437311 1.995888 56 V 0.444387 1.950854 57 V 0.476893 2.426129 58 V 0.514447 2.071491 59 V 0.518884 2.020491 60 V 0.528202 2.107431 61 V 0.552967 2.109079 62 V 0.562428 2.071227 63 V 0.570718 2.195134 64 V 0.581441 2.034104 65 V 0.593126 2.468486 66 V 0.596375 2.063346 67 V 0.603307 2.029627 68 V 0.614083 2.006118 69 V 0.625825 2.333075 70 V 0.648221 2.458069 71 V 0.653941 2.378364 72 V 0.654293 2.363184 73 V 0.660764 2.186902 74 V 0.684878 2.702867 75 V 0.718850 2.308763 76 V 0.736502 2.551979 77 V 0.744250 2.321685 78 V 0.798838 2.967611 79 V 0.799149 2.444954 80 V 0.820286 2.928902 81 V 0.833646 2.732265 82 V 0.843284 2.532747 83 V 0.845632 2.586870 84 V 0.864485 2.494161 85 V 0.891776 2.675918 86 V 0.899380 2.409222 87 V 0.899980 2.435084 88 V 0.918714 2.560706 89 V 0.926639 2.655400 90 V 0.952668 2.439145 91 V 1.011268 2.436603 92 V 1.034098 2.625155 93 V 1.057341 2.110862 94 V 1.097505 2.201435 95 V 1.133277 2.373161 96 V 1.155192 2.403359 97 V 1.171921 2.292937 98 V 1.209571 2.484435 99 V 1.252142 2.388289 100 V 1.288792 2.472110 101 V 1.329370 2.621096 102 V 1.365740 2.613919 103 V 1.388634 2.505962 104 V 1.428176 2.614031 105 V 1.432318 2.583509 106 V 1.462267 2.771916 107 V 1.465791 2.636791 108 V 1.482761 2.649623 109 V 1.485496 2.663767 110 V 1.503878 2.676219 111 V 1.518739 2.894999 112 V 1.524164 2.659013 113 V 1.629293 2.791026 114 V 1.747949 3.138442 115 V 1.766567 3.111587 116 V 1.790702 2.921359 117 V 1.803957 3.069013 118 V 1.816482 3.170578 119 V 1.849752 3.006060 120 V 1.869983 3.130864 121 V 1.897520 3.253147 122 V 1.919111 3.213228 123 V 1.956599 3.443549 124 V 1.966635 3.203220 125 V 1.982316 3.448642 126 V 2.007112 3.536616 127 V 2.041770 3.541199 128 V 2.064321 3.304953 129 V 2.078786 3.501626 130 V 2.113263 3.568624 131 V 2.118482 3.306084 132 V 2.167055 3.563146 133 V 2.188161 3.411385 134 V 2.216278 3.498339 135 V 2.273037 3.514934 136 V 2.291836 3.789848 137 V 2.306214 3.586597 138 V 2.355795 3.747012 139 V 2.359904 3.660068 140 V 2.516184 4.068402 141 V 2.555837 3.994562 142 V 2.569845 4.235865 143 V 2.597796 3.873906 144 V 2.629133 4.393851 145 V 2.662471 4.304537 146 V 2.694358 4.399474 147 V 2.721233 4.458938 148 V 2.754936 4.546189 149 V 2.755087 4.149579 150 V 2.829076 4.393911 151 V 2.939257 4.663437 152 V 3.011865 4.999232 153 V 3.103015 6.336573 154 V 3.323363 5.149215 155 V 3.411759 8.592392 156 V 3.680537 9.592345 157 V 4.026316 9.600856 158 V 4.047746 10.153196 159 V 4.101633 10.152439 160 V 4.103403 10.158837 161 V 4.260566 10.159174 162 V 4.318379 10.121078 163 V 4.413606 10.244446 164 V 4.662766 10.399421 Total kinetic energy from orbitals= 4.298186790988D+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: C7H7N3 Storage needed: 81736 in NPA, 108380 in NBO ( 104855985 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99917 -10.13541 2 C 1 S Val( 2S) 1.05260 -0.28096 3 C 1 S Ryd( 3S) 0.00199 1.32022 4 C 1 S Ryd( 4S) 0.00002 4.22661 5 C 1 px Val( 2p) 0.89037 -0.10534 6 C 1 px Ryd( 3p) 0.00298 0.58595 7 C 1 py Val( 2p) 1.06412 -0.11164 8 C 1 py Ryd( 3p) 0.00165 0.58250 9 C 1 pz Val( 2p) 1.25617 -0.11969 10 C 1 pz Ryd( 3p) 0.00058 0.73941 11 C 1 dxy Ryd( 3d) 0.00088 2.12436 12 C 1 dxz Ryd( 3d) 0.00141 2.04134 13 C 1 dyz Ryd( 3d) 0.00090 1.89818 14 C 1 dx2y2 Ryd( 3d) 0.00119 2.22071 15 C 1 dz2 Ryd( 3d) 0.00085 2.12525 16 C 2 S Cor( 1S) 1.99904 -10.07449 17 C 2 S Val( 2S) 0.90024 -0.17230 18 C 2 S Ryd( 3S) 0.00047 1.01585 19 C 2 S Ryd( 4S) 0.00004 4.23072 20 C 2 px Val( 2p) 1.09553 -0.06174 21 C 2 px Ryd( 3p) 0.00473 0.92013 22 C 2 py Val( 2p) 1.03216 -0.06266 23 C 2 py Ryd( 3p) 0.00463 1.17154 24 C 2 pz Val( 2p) 1.01361 -0.11044 25 C 2 pz Ryd( 3p) 0.00186 0.68530 26 C 2 dxy Ryd( 3d) 0.00062 2.43775 27 C 2 dxz Ryd( 3d) 0.00059 1.90778 28 C 2 dyz Ryd( 3d) 0.00046 1.90154 29 C 2 dx2y2 Ryd( 3d) 0.00078 2.39275 30 C 2 dz2 Ryd( 3d) 0.00037 2.28581 31 C 3 S Cor( 1S) 1.99906 -10.06264 32 C 3 S Val( 2S) 0.96504 -0.18621 33 C 3 S Ryd( 3S) 0.00052 1.16990 34 C 3 S Ryd( 4S) 0.00003 4.04880 35 C 3 px Val( 2p) 1.15170 -0.05896 36 C 3 px Ryd( 3p) 0.00449 0.99509 37 C 3 py Val( 2p) 1.09455 -0.05512 38 C 3 py Ryd( 3p) 0.00369 0.83166 39 C 3 pz Val( 2p) 1.01442 -0.11340 40 C 3 pz Ryd( 3p) 0.00049 0.62234 41 C 3 dxy Ryd( 3d) 0.00087 2.34151 42 C 3 dxz Ryd( 3d) 0.00033 1.83878 43 C 3 dyz Ryd( 3d) 0.00044 1.88165 44 C 3 dx2y2 Ryd( 3d) 0.00064 2.38513 45 C 3 dz2 Ryd( 3d) 0.00044 2.27639 46 C 4 S Cor( 1S) 1.99915 -10.06466 47 C 4 S Val( 2S) 0.97741 -0.19300 48 C 4 S Ryd( 3S) 0.00050 1.17373 49 C 4 S Ryd( 4S) 0.00003 4.02790 50 C 4 px Val( 2p) 1.16027 -0.05752 51 C 4 px Ryd( 3p) 0.00492 1.00068 52 C 4 py Val( 2p) 1.08302 -0.04705 53 C 4 py Ryd( 3p) 0.00438 0.79162 54 C 4 pz Val( 2p) 0.99473 -0.10900 55 C 4 pz Ryd( 3p) 0.00056 0.61843 56 C 4 dxy Ryd( 3d) 0.00083 2.33622 57 C 4 dxz Ryd( 3d) 0.00033 1.81720 58 C 4 dyz Ryd( 3d) 0.00047 1.88698 59 C 4 dx2y2 Ryd( 3d) 0.00069 2.35190 60 C 4 dz2 Ryd( 3d) 0.00044 2.24927 61 C 5 S Cor( 1S) 1.99915 -10.06154 62 C 5 S Val( 2S) 0.97969 -0.19235 63 C 5 S Ryd( 3S) 0.00046 1.15676 64 C 5 S Ryd( 4S) 0.00003 4.04467 65 C 5 px Val( 2p) 1.05405 -0.04306 66 C 5 px Ryd( 3p) 0.00408 0.68983 67 C 5 py Val( 2p) 1.19289 -0.05866 68 C 5 py Ryd( 3p) 0.00492 1.10516 69 C 5 pz Val( 2p) 0.99967 -0.10723 70 C 5 pz Ryd( 3p) 0.00063 0.62184 71 C 5 dxy Ryd( 3d) 0.00060 2.36053 72 C 5 dxz Ryd( 3d) 0.00049 1.92238 73 C 5 dyz Ryd( 3d) 0.00027 1.78546 74 C 5 dx2y2 Ryd( 3d) 0.00092 2.33182 75 C 5 dz2 Ryd( 3d) 0.00044 2.24923 76 C 6 S Cor( 1S) 1.99915 -10.06149 77 C 6 S Val( 2S) 0.97814 -0.18981 78 C 6 S Ryd( 3S) 0.00051 1.19203 79 C 6 S Ryd( 4S) 0.00003 4.02915 80 C 6 px Val( 2p) 1.15840 -0.05447 81 C 6 px Ryd( 3p) 0.00488 1.00569 82 C 6 py Val( 2p) 1.08641 -0.04335 83 C 6 py Ryd( 3p) 0.00440 0.79517 84 C 6 pz Val( 2p) 0.98902 -0.10631 85 C 6 pz Ryd( 3p) 0.00055 0.62191 86 C 6 dxy Ryd( 3d) 0.00085 2.33885 87 C 6 dxz Ryd( 3d) 0.00033 1.81969 88 C 6 dyz Ryd( 3d) 0.00045 1.88952 89 C 6 dx2y2 Ryd( 3d) 0.00069 2.35811 90 C 6 dz2 Ryd( 3d) 0.00044 2.26324 91 C 7 S Cor( 1S) 1.99907 -10.05458 92 C 7 S Val( 2S) 0.96953 -0.18011 93 C 7 S Ryd( 3S) 0.00054 1.14941 94 C 7 S Ryd( 4S) 0.00003 4.08444 95 C 7 px Val( 2p) 1.16563 -0.05343 96 C 7 px Ryd( 3p) 0.00457 1.00784 97 C 7 py Val( 2p) 1.09335 -0.04756 98 C 7 py Ryd( 3p) 0.00383 0.92551 99 C 7 pz Val( 2p) 0.99068 -0.10566 100 C 7 pz Ryd( 3p) 0.00046 0.63138 101 C 7 dxy Ryd( 3d) 0.00083 2.35231 102 C 7 dxz Ryd( 3d) 0.00034 1.84316 103 C 7 dyz Ryd( 3d) 0.00044 1.88855 104 C 7 dx2y2 Ryd( 3d) 0.00066 2.42060 105 C 7 dz2 Ryd( 3d) 0.00044 2.28082 106 H 8 S Val( 1S) 0.74015 0.10576 107 H 8 S Ryd( 2S) 0.00093 0.62667 108 H 9 S Val( 1S) 0.75869 0.09192 109 H 9 S Ryd( 2S) 0.00077 0.56298 110 H 10 S Val( 1S) 0.76008 0.09054 111 H 10 S Ryd( 2S) 0.00076 0.56227 112 H 11 S Val( 1S) 0.75883 0.08853 113 H 11 S Ryd( 2S) 0.00076 0.55961 114 H 12 S Val( 1S) 0.76310 0.07864 115 H 12 S Ryd( 2S) 0.00096 0.55857 116 N 13 S Cor( 1S) 1.99943 -14.26180 117 N 13 S Val( 2S) 1.41341 -0.55638 118 N 13 S Ryd( 3S) 0.00373 1.35797 119 N 13 S Ryd( 4S) 0.00003 3.69996 120 N 13 px Val( 2p) 1.33096 -0.21590 121 N 13 px Ryd( 3p) 0.00337 0.88594 122 N 13 py Val( 2p) 1.10990 -0.17801 123 N 13 py Ryd( 3p) 0.00344 1.03227 124 N 13 pz Val( 2p) 1.42245 -0.22972 125 N 13 pz Ryd( 3p) 0.00412 0.80690 126 N 13 dxy Ryd( 3d) 0.00202 2.16884 127 N 13 dxz Ryd( 3d) 0.00046 1.86186 128 N 13 dyz Ryd( 3d) 0.00248 1.96101 129 N 13 dx2y2 Ryd( 3d) 0.00156 2.52564 130 N 13 dz2 Ryd( 3d) 0.00093 2.23152 131 N 14 S Cor( 1S) 1.99963 -14.38305 132 N 14 S Val( 2S) 1.15582 -0.54417 133 N 14 S Ryd( 3S) 0.00093 1.19920 134 N 14 S Ryd( 4S) 0.00022 3.26679 135 N 14 px Val( 2p) 1.24735 -0.28702 136 N 14 px Ryd( 3p) 0.00330 0.78087 137 N 14 py Val( 2p) 1.16134 -0.25217 138 N 14 py Ryd( 3p) 0.00912 1.14114 139 N 14 pz Val( 2p) 1.24193 -0.28404 140 N 14 pz Ryd( 3p) 0.00031 0.72685 141 N 14 dxy Ryd( 3d) 0.00295 2.20675 142 N 14 dxz Ryd( 3d) 0.00021 1.66544 143 N 14 dyz Ryd( 3d) 0.00523 2.07133 144 N 14 dx2y2 Ryd( 3d) 0.00133 2.62345 145 N 14 dz2 Ryd( 3d) 0.00029 2.02804 146 N 15 S Cor( 1S) 1.99975 -14.26315 147 N 15 S Val( 2S) 1.71891 -0.66114 148 N 15 S Ryd( 3S) 0.00525 1.18341 149 N 15 S Ryd( 4S) 0.00001 3.35305 150 N 15 px Val( 2p) 1.00004 -0.19743 151 N 15 px Ryd( 3p) 0.00118 0.72726 152 N 15 py Val( 2p) 1.04908 -0.14393 153 N 15 py Ryd( 3p) 0.00155 0.63869 154 N 15 pz Val( 2p) 1.31226 -0.21034 155 N 15 pz Ryd( 3p) 0.00252 0.72938 156 N 15 dxy Ryd( 3d) 0.00262 2.05312 157 N 15 dxz Ryd( 3d) 0.00010 1.73460 158 N 15 dyz Ryd( 3d) 0.00277 1.99041 159 N 15 dx2y2 Ryd( 3d) 0.00138 2.25983 160 N 15 dz2 Ryd( 3d) 0.00040 1.91787 161 H 16 S Val( 1S) 0.74872 0.06681 162 H 16 S Ryd( 2S) 0.00202 0.60911 163 H 17 S Val( 1S) 0.74872 0.06681 164 H 17 S Ryd( 2S) 0.00202 0.60911 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.27487 1.99917 4.26325 0.01245 6.27487 C 2 -0.05513 1.99904 4.04155 0.01454 6.05513 C 3 -0.23672 1.99906 4.22571 0.01195 6.23672 C 4 -0.22773 1.99915 4.21543 0.01315 6.22773 C 5 -0.23831 1.99915 4.22630 0.01286 6.23831 C 6 -0.22425 1.99915 4.21197 0.01312 6.22425 C 7 -0.23040 1.99907 4.21918 0.01215 6.23040 H 8 0.25892 0.00000 0.74015 0.00093 0.74108 H 9 0.24054 0.00000 0.75869 0.00077 0.75946 H 10 0.23916 0.00000 0.76008 0.00076 0.76084 H 11 0.24040 0.00000 0.75883 0.00076 0.75960 H 12 0.23594 0.00000 0.76310 0.00096 0.76406 N 13 -0.29831 1.99943 5.27673 0.02215 7.29831 N 14 0.17005 1.99963 4.80644 0.02388 6.82995 N 15 -0.09781 1.99975 5.08029 0.01777 7.09781 H 16 0.24926 0.00000 0.74872 0.00202 0.75074 H 17 0.24926 0.00000 0.74872 0.00202 0.75074 ======================================================================= * Total * -0.00000 19.99261 49.84516 0.16223 70.00000 Natural Population -------------------------------------------------------- Core 19.99261 ( 99.9631% of 20) Valence 49.84516 ( 99.6903% of 50) Natural Minimal Basis 69.83777 ( 99.7682% of 70) Natural Rydberg Basis 0.16223 ( 0.2318% of 70) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.21)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.90)2p( 3.14)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 5 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 6 [core]2S( 0.98)2p( 3.23)3p( 0.01) C 7 [core]2S( 0.97)2p( 3.25)3p( 0.01) H 8 1S( 0.74) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) N 13 [core]2S( 1.41)2p( 3.86)3p( 0.01)3d( 0.01) N 14 [core]2S( 1.16)2p( 3.65)3p( 0.01)3d( 0.01) N 15 [core]2S( 1.72)2p( 3.36)3S( 0.01)3p( 0.01)3d( 0.01) H 16 1S( 0.75) H 17 1S( 0.75) 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 65.59356 4.40644 10 19 0 6 5 7 0.61 2(2) 1.90 65.27368 4.72632 10 20 0 5 6 6 0.59 3(3) 1.90 65.21217 4.78783 10 20 0 5 7 6 0.61 4(4) 1.90 65.27368 4.72632 10 20 0 5 6 6 0.59 5(5) 1.90 65.21217 4.78783 10 20 0 5 7 6 0.61 6(6) 1.90 65.27368 4.72632 10 20 0 5 6 6 0.59 7(7) 1.90 65.21217 4.78783 10 20 0 5 7 6 0.61 8(8) 1.90 65.27368 4.72632 10 20 0 5 6 6 0.59 9(9) 1.90 65.21217 4.78783 10 20 0 5 7 6 0.61 10(1) 1.80 65.59356 4.40644 10 19 0 6 5 7 0.61 11(2) 1.80 65.27368 4.72632 10 20 0 5 6 6 0.59 12(3) 1.80 65.21217 4.78783 10 20 0 5 6 6 0.61 13(4) 1.80 65.27368 4.72632 10 20 0 5 6 6 0.59 14(5) 1.80 65.21217 4.78783 10 20 0 5 6 6 0.61 15(6) 1.80 65.27368 4.72632 10 20 0 5 6 6 0.59 16(7) 1.80 65.21217 4.78783 10 20 0 5 6 6 0.61 17(8) 1.80 65.27368 4.72632 10 20 0 5 6 6 0.59 18(9) 1.80 65.21217 4.78783 10 20 0 5 6 6 0.61 19(1) 1.70 65.83733 4.16267 10 19 0 6 4 5 0.61 20(2) 1.70 65.63449 4.36551 10 19 0 6 4 5 0.59 21(3) 1.70 65.71761 4.28239 10 19 0 6 4 5 0.61 22(4) 1.70 65.63449 4.36551 10 19 0 6 4 5 0.59 23(5) 1.70 65.71761 4.28239 10 19 0 6 4 5 0.61 24(6) 1.70 65.63449 4.36551 10 19 0 6 4 5 0.59 25(7) 1.70 65.71761 4.28239 10 19 0 6 4 5 0.61 26(8) 1.70 65.63449 4.36551 10 19 0 6 4 5 0.59 27(9) 1.70 65.71761 4.28239 10 19 0 6 4 5 0.61 28(1) 1.60 67.80844 2.19156 10 22 0 3 1 5 0.61 29(2) 1.60 67.60560 2.39440 10 22 0 3 1 5 0.59 30(3) 1.60 67.68872 2.31128 10 22 0 3 1 5 0.61 31(4) 1.60 67.60560 2.39440 10 22 0 3 1 5 0.59 32(5) 1.60 67.68872 2.31128 10 22 0 3 1 5 0.61 33(6) 1.60 67.60560 2.39440 10 22 0 3 1 5 0.59 34(7) 1.60 67.68872 2.31128 10 22 0 3 1 5 0.61 35(8) 1.60 67.60560 2.39440 10 22 0 3 1 5 0.59 36(9) 1.60 67.68872 2.31128 10 22 0 3 1 5 0.61 37(1) 1.50 67.21881 2.78119 10 23 0 2 1 6 0.61 38(2) 1.50 66.16873 3.83127 10 21 0 4 2 6 1.24 39(3) 1.50 67.21881 2.78119 10 23 0 2 1 6 0.61 40(1) 1.60 67.80844 2.19156 10 22 0 3 1 5 0.61 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99259 ( 99.963% of 20) Valence Lewis 47.81585 ( 95.632% of 50) ================== ============================ Total Lewis 67.80844 ( 96.869% of 70) ----------------------------------------------------- Valence non-Lewis 2.07986 ( 2.971% of 70) Rydberg non-Lewis 0.11170 ( 0.160% of 70) ================== ============================ Total non-Lewis 2.19156 ( 3.131% of 70) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97875) BD ( 1) C 1 - C 2 ( 50.51%) 0.7107* C 1 s( 28.53%)p 2.50( 71.43%)d 0.00( 0.05%) -0.0001 -0.5340 0.0074 -0.0014 0.0354 -0.0006 0.8444 -0.0067 0.0000 -0.0000 -0.0024 0.0000 0.0000 0.0193 0.0099 ( 49.49%) 0.7035* C 2 s( 29.97%)p 2.34( 69.99%)d 0.00( 0.04%) -0.0000 -0.5474 -0.0008 0.0018 0.0086 -0.0056 -0.8365 0.0089 0.0000 0.0000 0.0008 0.0000 0.0000 0.0169 0.0117 2. (1.92561) BD ( 1) C 1 - N 13 ( 39.12%) 0.6254* C 1 s( 21.30%)p 3.69( 78.56%)d 0.01( 0.14%) -0.0009 -0.4607 0.0282 0.0025 0.8240 0.0192 -0.3258 -0.0043 -0.0000 0.0000 0.0230 -0.0000 -0.0000 -0.0234 0.0185 ( 60.88%) 0.7803* N 13 s( 26.67%)p 2.75( 73.25%)d 0.00( 0.08%) 0.0009 -0.5164 0.0009 -0.0030 -0.8344 0.0024 0.1905 0.0056 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0193 0.0179 3. (1.97566) BD ( 1) C 1 - H 16 ( 62.68%) 0.7917* C 1 s( 25.13%)p 2.98( 74.80%)d 0.00( 0.07%) -0.0002 0.5012 0.0107 0.0002 0.3980 0.0012 0.3001 0.0067 0.7067 -0.0087 0.0079 0.0166 0.0124 0.0015 0.0140 ( 37.32%) 0.6109* H 16 s(100.00%) 1.0000 0.0047 4. (1.97566) BD ( 1) C 1 - H 17 ( 62.68%) 0.7917* C 1 s( 25.13%)p 2.98( 74.80%)d 0.00( 0.07%) -0.0002 0.5012 0.0107 0.0002 0.3980 0.0012 0.3001 0.0067 -0.7067 0.0087 0.0079 -0.0166 -0.0124 0.0015 0.0140 ( 37.32%) 0.6109* H 17 s(100.00%) 1.0000 0.0047 5. (1.97686) BD ( 1) C 2 - C 3 ( 51.01%) 0.7142* C 2 s( 35.28%)p 1.83( 64.69%)d 0.00( 0.04%) -0.0001 0.5939 -0.0022 0.0007 0.7080 0.0109 -0.3814 0.0073 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0089 -0.0109 ( 48.99%) 0.6999* C 3 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) 0.0000 0.5889 -0.0059 0.0015 -0.6891 0.0030 0.4211 0.0224 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0086 -0.0120 6. (1.97771) BD ( 1) C 2 - C 7 ( 51.15%) 0.7152* C 2 s( 34.72%)p 1.88( 65.25%)d 0.00( 0.03%) -0.0001 0.5892 0.0002 0.0010 -0.7058 -0.0102 -0.3927 0.0051 0.0000 0.0000 0.0128 0.0000 0.0000 0.0081 -0.0108 ( 48.85%) 0.6989* C 7 s( 34.28%)p 1.92( 65.68%)d 0.00( 0.04%) -0.0000 0.5854 -0.0063 0.0016 0.6945 -0.0017 0.4171 0.0210 0.0000 0.0000 0.0140 0.0000 0.0000 0.0090 -0.0118 7. (1.66005) BD ( 2) C 2 - C 7 ( 50.87%) 0.7132* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0079 0.0000 -0.0100 -0.0141 0.0000 0.0000 ( 49.13%) 0.7010* C 7 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 0.0000 0.0000 0.9998 -0.0050 0.0000 0.0196 0.0002 0.0000 0.0000 8. (1.98096) BD ( 1) C 3 - C 4 ( 50.42%) 0.7101* C 3 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) 0.0001 -0.5939 0.0090 0.0000 -0.0163 -0.0312 0.8033 0.0132 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0160 0.0109 ( 49.58%) 0.7041* C 4 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) 0.0000 -0.5892 0.0080 -0.0005 -0.0166 -0.0313 -0.8068 -0.0154 0.0000 0.0000 0.0016 0.0000 0.0000 0.0167 0.0115 9. (1.67622) BD ( 2) C 3 - C 4 ( 50.73%) 0.7122* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0101 0.0000 -0.0089 -0.0156 0.0000 0.0000 ( 49.27%) 0.7019* C 4 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 0.0000 0.0000 0.9997 -0.0131 0.0000 -0.0089 0.0168 0.0000 0.0000 10. (1.98382) BD ( 1) C 3 - H 12 ( 61.88%) 0.7866* C 3 s( 29.99%)p 2.33( 69.96%)d 0.00( 0.06%) -0.0003 0.5475 0.0120 -0.0011 0.7235 -0.0049 0.4194 -0.0128 0.0000 0.0000 0.0178 0.0000 0.0000 0.0096 -0.0128 ( 38.12%) 0.6174* H 12 s(100.00%) 1.0000 0.0016 11. (1.98341) BD ( 1) C 4 - C 5 ( 50.11%) 0.7079* C 4 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) -0.0000 0.5911 -0.0069 0.0006 -0.6893 0.0019 -0.4169 -0.0348 0.0000 0.0000 0.0135 0.0000 0.0000 0.0096 -0.0113 ( 49.89%) 0.7063* C 5 s( 34.80%)p 1.87( 65.16%)d 0.00( 0.04%) -0.0000 0.5898 -0.0075 0.0005 0.7066 0.0292 0.3889 -0.0185 0.0000 0.0000 0.0152 0.0000 0.0000 0.0070 -0.0114 12. (1.98439) BD ( 1) C 4 - H 11 ( 62.07%) 0.7879* C 4 s( 30.29%)p 2.30( 69.65%)d 0.00( 0.06%) -0.0003 0.5502 0.0118 -0.0009 0.7232 -0.0115 -0.4163 0.0060 0.0000 0.0000 -0.0176 0.0000 0.0000 0.0103 -0.0125 ( 37.93%) 0.6158* H 11 s(100.00%) 1.0000 0.0012 13. (1.98362) BD ( 1) C 5 - C 6 ( 50.04%) 0.7074* C 5 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) -0.0000 0.5908 -0.0070 0.0006 -0.7061 -0.0290 0.3882 -0.0188 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0069 -0.0113 ( 49.96%) 0.7068* C 6 s( 34.75%)p 1.88( 65.21%)d 0.00( 0.04%) -0.0000 0.5894 -0.0074 0.0004 0.6898 -0.0017 -0.4185 -0.0350 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0097 -0.0112 14. (1.66359) BD ( 2) C 5 - C 6 ( 50.40%) 0.7099* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 -0.0093 0.0162 0.0000 0.0000 ( 49.60%) 0.7043* C 6 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 0.0000 0.0000 0.9997 -0.0139 0.0000 0.0190 -0.0002 0.0000 0.0000 15. (1.98459) BD ( 1) C 5 - H 10 ( 62.03%) 0.7876* C 5 s( 30.26%)p 2.30( 69.68%)d 0.00( 0.06%) 0.0003 -0.5500 -0.0116 0.0009 -0.0007 0.0003 0.8347 -0.0125 0.0000 0.0000 0.0001 0.0000 0.0000 0.0204 0.0125 ( 37.97%) 0.6162* H 10 s(100.00%) -1.0000 -0.0012 16. (1.98145) BD ( 1) C 6 - C 7 ( 49.77%) 0.7055* C 6 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0008 -0.0150 -0.0311 0.8059 0.0146 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0168 -0.0116 ( 50.23%) 0.7087* C 7 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) -0.0001 0.5901 -0.0099 -0.0001 -0.0129 -0.0319 -0.8062 -0.0140 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0162 -0.0110 17. (1.98456) BD ( 1) C 6 - H 9 ( 62.09%) 0.7880* C 6 s( 30.33%)p 2.29( 69.61%)d 0.00( 0.06%) 0.0003 -0.5506 -0.0117 0.0009 0.7228 -0.0110 0.4166 -0.0065 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0103 0.0124 ( 37.91%) 0.6157* H 9 s(100.00%) -1.0000 -0.0013 18. (1.98072) BD ( 1) C 7 - H 8 ( 63.04%) 0.7940* C 7 s( 30.86%)p 2.24( 69.09%)d 0.00( 0.05%) 0.0003 -0.5553 -0.0125 0.0010 0.7185 -0.0074 -0.4177 0.0123 0.0000 0.0000 0.0172 0.0000 0.0000 -0.0094 0.0125 ( 36.96%) 0.6079* H 8 s(100.00%) -1.0000 -0.0022 19. (1.99548) BD ( 1) N 13 - N 14 ( 44.02%) 0.6635* N 13 s( 25.77%)p 2.87( 74.08%)d 0.01( 0.15%) 0.0000 0.5054 -0.0477 -0.0010 -0.1181 -0.0343 0.8513 0.0316 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0330 -0.0209 ( 55.98%) 0.7482* N 14 s( 49.64%)p 1.01( 50.32%)d 0.00( 0.04%) -0.0000 0.7045 0.0028 0.0028 0.1717 -0.0093 -0.6880 -0.0155 0.0000 0.0000 -0.0098 0.0000 0.0000 -0.0147 -0.0105 20. (1.99847) BD ( 1) N 14 - N 15 ( 58.85%) 0.7671* N 14 s( 45.83%)p 1.18( 54.13%)d 0.00( 0.04%) -0.0001 0.6770 -0.0043 -0.0008 0.1247 -0.0123 0.7242 0.0336 0.0000 0.0000 0.0025 0.0000 0.0000 -0.0161 -0.0094 ( 41.15%) 0.6415* N 15 s( 21.14%)p 3.72( 78.68%)d 0.01( 0.18%) 0.0000 0.4547 -0.0681 0.0001 0.4081 0.0087 -0.7871 -0.0266 0.0000 0.0000 -0.0251 0.0000 0.0000 -0.0266 -0.0205 21. (1.99619) BD ( 2) N 14 - N 15 ( 47.42%) 0.6886* N 14 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0142 0.0000 -0.0063 0.0375 0.0000 0.0000 ( 52.58%) 0.7251* N 15 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0097 0.0000 0.0096 -0.0498 0.0000 0.0000 22. (1.98482) BD ( 3) N 14 - N 15 ( 58.03%) 0.7618* N 14 s( 4.44%)p21.52( 95.48%)d 0.02( 0.08%) 0.0003 -0.2106 0.0056 0.0038 0.9764 -0.0246 0.0283 -0.0038 0.0000 0.0000 0.0273 0.0000 0.0000 -0.0067 0.0023 ( 41.97%) 0.6478* N 15 s( 1.19%)p82.93( 98.51%)d 0.26( 0.31%) 0.0000 -0.1068 0.0219 0.0001 0.9054 0.0177 0.4061 0.0122 0.0000 0.0000 -0.0472 0.0000 0.0000 0.0283 0.0054 23. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0009 0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 24. (1.99904) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 25. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 26. (1.99916) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 27. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 28. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 29. (1.99908) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 30. (1.99942) CR ( 1) N 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0010 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 31. (1.99964) CR ( 1) N 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 32. (1.99974) CR ( 1) N 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 -0.0001 0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.78703) LP ( 1) N 13 s( 47.69%)p 1.10( 52.22%)d 0.00( 0.09%) 0.0005 0.6904 0.0168 -0.0012 -0.5370 0.0101 -0.4832 0.0165 0.0000 0.0000 -0.0283 0.0000 0.0000 0.0035 0.0088 34. (1.42496) LP ( 2) N 13 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0041 0.0000 0.0133 0.0396 0.0000 0.0000 35. (1.97128) LP ( 1) N 15 s( 78.10%)p 0.28( 21.89%)d 0.00( 0.01%) -0.0006 0.8836 0.0159 -0.0001 -0.1010 0.0026 0.4567 -0.0129 0.0000 0.0000 0.0042 0.0000 0.0000 0.0085 0.0036 36. (0.00334) RY*( 1) C 1 s( 17.85%)p 4.22( 75.31%)d 0.38( 6.85%) -0.0000 0.0119 0.4218 -0.0208 -0.0217 0.8122 -0.0029 -0.3047 0.0000 -0.0000 0.0069 0.0000 0.0000 0.2606 -0.0226 37. (0.00166) RY*( 2) C 1 s( 21.47%)p 2.83( 60.75%)d 0.83( 17.78%) -0.0000 0.0065 0.4622 0.0320 -0.0135 -0.5129 -0.0074 -0.5867 0.0000 -0.0000 0.3881 0.0000 0.0000 0.1591 0.0436 38. (0.00109) RY*( 3) C 1 s( 26.14%)p 2.14( 55.90%)d 0.69( 17.96%) -0.0000 -0.0064 0.5041 -0.0852 -0.0219 -0.0597 -0.0063 0.7449 0.0000 -0.0000 0.3579 0.0000 0.0000 0.2256 0.0250 39. (0.00109) RY*( 4) C 1 s( 0.00%)p 1.00( 26.35%)d 2.79( 73.65%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0248 -0.5128 0.0000 0.8533 -0.0914 0.0000 0.0000 40. (0.00064) RY*( 5) C 1 s( 0.00%)p 1.00( 16.72%)d 4.98( 83.28%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.4086 0.0000 -0.1496 0.9002 0.0000 0.0000 41. (0.00008) RY*( 6) C 1 s( 0.00%)p 1.00( 57.01%)d 0.75( 42.99%) 42. (0.00007) RY*( 7) C 1 s( 29.72%)p 0.01( 0.19%)d 2.36( 70.08%) 43. (0.00004) RY*( 8) C 1 s( 7.55%)p 0.97( 7.34%)d11.27( 85.11%) 44. (0.00001) RY*( 9) C 1 s( 96.91%)p 0.01( 0.78%)d 0.02( 2.31%) 45. (0.00001) RY*(10) C 1 s( 0.27%)p 0.22( 0.06%)d99.99( 99.67%) 46. (0.00514) RY*( 1) C 2 s( 3.22%)p28.34( 91.16%)d 1.75( 5.62%) -0.0000 -0.0008 0.1793 0.0020 0.0027 -0.3549 0.0169 0.8862 0.0000 0.0000 -0.0702 0.0000 0.0000 0.2261 0.0110 47. (0.00456) RY*( 2) C 2 s( 0.70%)p99.99( 95.74%)d 5.10( 3.56%) 0.0000 -0.0036 0.0835 -0.0024 -0.0113 0.9183 0.0021 0.3375 0.0000 0.0000 0.1585 0.0000 0.0000 0.1008 0.0188 48. (0.00204) RY*( 3) C 2 s( 0.00%)p 1.00( 88.26%)d 0.13( 11.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.9394 0.0000 0.1026 0.3269 0.0000 0.0000 49. (0.00068) RY*( 4) C 2 s( 0.00%)p 1.00( 1.28%)d76.91( 98.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 -0.1129 0.0000 0.9935 0.0122 0.0000 0.0000 50. (0.00028) RY*( 5) C 2 s( 91.19%)p 0.02( 2.01%)d 0.07( 6.79%) 0.0000 0.0013 0.9546 0.0265 -0.0005 0.0124 -0.0079 -0.1411 0.0000 0.0000 -0.1310 0.0000 0.0000 -0.2252 0.0075 51. (0.00014) RY*( 6) C 2 s( 2.32%)p 1.28( 2.97%)d40.85( 94.71%) -0.0000 0.0022 0.1147 -0.1001 0.0204 -0.1709 -0.0007 0.0106 0.0000 0.0000 0.9666 0.0000 0.0000 -0.1023 0.0480 52. (0.00012) RY*( 7) C 2 s( 0.00%)p 1.00( 10.49%)d 8.53( 89.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 -0.3237 0.0000 -0.0485 0.9449 0.0000 0.0000 53. (0.00008) RY*( 8) C 2 s( 8.05%)p 0.97( 7.79%)d10.45( 84.16%) 54. (0.00005) RY*( 9) C 2 s( 61.72%)p 0.00( 0.18%)d 0.62( 38.10%) 55. (0.00001) RY*(10) C 2 s( 32.84%)p 0.01( 0.22%)d 2.04( 66.94%) 56. (0.00460) RY*( 1) C 3 s( 0.05%)p99.99( 93.04%)d99.99( 6.92%) -0.0000 -0.0119 0.0182 0.0019 0.0228 0.7943 0.0151 0.5465 0.0000 0.0000 -0.2265 0.0000 0.0000 -0.1317 0.0230 57. (0.00234) RY*( 2) C 3 s( 0.31%)p99.99( 96.95%)d 8.90( 2.74%) -0.0000 -0.0106 0.0518 0.0167 -0.0161 0.5552 0.0230 -0.8127 -0.0000 -0.0000 -0.0882 -0.0000 -0.0000 0.1390 0.0171 58. (0.00062) RY*( 3) C 3 s( 0.00%)p 1.00( 8.89%)d10.25( 91.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0108 0.2979 0.0000 -0.5219 0.7992 0.0000 0.0000 59. (0.00039) RY*( 4) C 3 s( 0.00%)p 1.00( 80.64%)d 0.24( 19.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.8980 0.0000 -0.1308 -0.4201 0.0000 0.0000 60. (0.00024) RY*( 5) C 3 s( 97.21%)p 0.00( 0.39%)d 0.02( 2.39%) 0.0000 0.0028 0.9815 0.0936 -0.0136 -0.0130 -0.0126 0.0585 0.0000 0.0000 0.1220 0.0000 0.0000 0.0913 0.0267 61. (0.00008) RY*( 6) C 3 s( 2.14%)p 1.20( 2.57%)d44.61( 95.30%) 62. (0.00004) RY*( 7) C 3 s( 58.40%)p 0.01( 0.76%)d 0.70( 40.84%) 63. (0.00003) RY*( 8) C 3 s( 3.09%)p 1.97( 6.10%)d29.38( 90.81%) 64. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.51%)d 8.52( 89.49%) 65. (0.00001) RY*(10) C 3 s( 38.86%)p 0.01( 0.29%)d 1.57( 60.86%) 66. (0.00470) RY*( 1) C 4 s( 0.31%)p99.99( 92.75%)d22.38( 6.94%) -0.0000 -0.0136 0.0530 0.0103 0.0250 0.8516 -0.0165 -0.4487 0.0000 0.0000 0.2273 0.0000 0.0000 -0.1310 0.0242 67. (0.00272) RY*( 2) C 4 s( 0.13%)p99.99( 98.26%)d12.80( 1.61%) -0.0000 -0.0008 0.0353 0.0030 0.0193 -0.4672 0.0328 -0.8735 -0.0000 -0.0000 -0.0495 -0.0000 -0.0000 -0.1168 0.0022 68. (0.00064) RY*( 3) C 4 s( 0.00%)p 1.00( 3.90%)d24.65( 96.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.1973 0.0000 0.4419 0.8751 0.0000 0.0000 69. (0.00034) RY*( 4) C 4 s( 0.00%)p 1.00( 84.14%)d 0.19( 15.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 0.9172 0.0000 -0.3982 -0.0056 0.0000 0.0000 70. (0.00022) RY*( 5) C 4 s( 95.97%)p 0.00( 0.10%)d 0.04( 3.94%) 0.0000 0.0022 0.9753 0.0924 -0.0162 0.0076 0.0108 0.0230 0.0000 0.0000 -0.1282 0.0000 0.0000 0.1497 0.0229 71. (0.00009) RY*( 6) C 4 s( 0.39%)p 4.32( 1.69%)d99.99( 97.92%) 72. (0.00004) RY*( 7) C 4 s( 52.59%)p 0.01( 0.34%)d 0.89( 47.07%) 73. (0.00001) RY*( 8) C 4 s( 7.09%)p 0.98( 6.95%)d12.12( 85.96%) 74. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 12.00%)d 7.34( 88.00%) 75. (0.00001) RY*(10) C 4 s( 43.57%)p 0.00( 0.01%)d 1.29( 56.42%) 76. (0.00461) RY*( 1) C 5 s( 0.43%)p99.99( 92.29%)d17.08( 7.29%) 0.0000 -0.0131 0.0629 0.0119 -0.0000 0.0051 -0.0291 -0.9602 -0.0000 -0.0000 0.0006 -0.0000 -0.0000 0.2688 0.0245 77. (0.00252) RY*( 2) C 5 s( 0.00%)p 1.00( 98.32%)d 0.02( 1.68%) 0.0000 0.0001 0.0020 0.0006 -0.0381 0.9908 -0.0001 0.0048 0.0000 0.0000 -0.1295 0.0000 0.0000 -0.0019 -0.0004 78. (0.00058) RY*( 3) C 5 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0474 0.0000 0.9985 -0.0246 0.0000 0.0000 79. (0.00038) RY*( 4) C 5 s( 0.00%)p 1.00( 89.04%)d 0.12( 10.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.9435 0.0000 0.0527 0.3269 0.0000 0.0000 80. (0.00019) RY*( 5) C 5 s( 94.60%)p 0.00( 0.04%)d 0.06( 5.36%) -0.0000 0.0030 0.9656 0.1168 0.0010 -0.0052 0.0196 0.0050 0.0000 0.0000 -0.0210 0.0000 0.0000 -0.2176 0.0760 81. (0.00009) RY*( 6) C 5 s( 0.05%)p36.34( 1.72%)d99.99( 98.23%) 82. (0.00004) RY*( 7) C 5 s( 57.51%)p 0.00( 0.10%)d 0.74( 42.39%) 83. (0.00001) RY*( 8) C 5 s( 10.83%)p 0.66( 7.16%)d 7.57( 82.01%) 84. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 10.77%)d 8.29( 89.23%) 85. (0.00001) RY*(10) C 5 s( 36.63%)p 0.01( 0.46%)d 1.72( 62.92%) 86. (0.00475) RY*( 1) C 6 s( 0.40%)p99.99( 92.61%)d17.28( 6.99%) 0.0000 -0.0137 0.0611 0.0109 -0.0254 -0.8372 -0.0155 -0.4736 -0.0000 -0.0000 -0.2287 -0.0000 -0.0000 -0.1302 0.0251 87. (0.00267) RY*( 2) C 6 s( 0.09%)p99.99( 98.40%)d17.08( 1.51%) 0.0000 -0.0005 0.0297 -0.0012 -0.0192 0.4900 0.0326 -0.8617 -0.0000 -0.0000 0.0601 -0.0000 -0.0000 -0.1071 0.0055 88. (0.00059) RY*( 3) C 6 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0049 0.0000 -0.5067 0.8620 0.0000 0.0000 89. (0.00034) RY*( 4) C 6 s( 0.00%)p 1.00( 88.17%)d 0.13( 11.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.9390 0.0000 0.2942 0.1782 0.0000 0.0000 90. (0.00023) RY*( 5) C 6 s( 95.47%)p 0.00( 0.10%)d 0.05( 4.43%) -0.0000 0.0024 0.9724 0.0952 0.0171 -0.0043 0.0098 0.0240 0.0000 0.0000 0.1510 0.0000 0.0000 0.1421 0.0366 91. (0.00009) RY*( 6) C 6 s( 0.31%)p 5.08( 1.58%)d99.99( 98.11%) 92. (0.00004) RY*( 7) C 6 s( 58.64%)p 0.00( 0.29%)d 0.70( 41.07%) 93. (0.00001) RY*( 8) C 6 s( 7.36%)p 0.96( 7.10%)d11.62( 85.54%) 94. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.85%)d 7.44( 88.15%) 95. (0.00001) RY*(10) C 6 s( 37.76%)p 0.00( 0.02%)d 1.65( 62.21%) 96. (0.00446) RY*( 1) C 7 s( 0.02%)p99.99( 93.22%)d99.99( 6.77%) -0.0000 0.0097 0.0068 -0.0032 0.0230 0.7921 -0.0168 -0.5513 0.0000 0.0000 -0.2251 0.0000 0.0000 0.1284 -0.0222 97. (0.00267) RY*( 2) C 7 s( 0.35%)p99.99( 97.45%)d 6.39( 2.21%) -0.0000 -0.0104 0.0568 0.0107 0.0145 -0.5583 0.0248 -0.8136 -0.0000 -0.0000 0.0925 -0.0000 -0.0000 0.1151 0.0165 98. (0.00060) RY*( 3) C 7 s( 0.00%)p 1.00( 14.14%)d 6.07( 85.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.3759 0.0000 0.5281 0.7614 0.0000 0.0000 99. (0.00040) RY*( 4) C 7 s( 0.00%)p 1.00( 77.60%)d 0.29( 22.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 0.8809 0.0000 0.0513 -0.4705 0.0000 0.0000 100. (0.00022) RY*( 5) C 7 s( 93.25%)p 0.01( 0.90%)d 0.06( 5.85%) -0.0000 0.0035 0.9599 0.1056 0.0115 0.0051 -0.0165 0.0925 0.0000 0.0000 -0.0513 0.0000 0.0000 0.2313 0.0487 101. (0.00009) RY*( 6) C 7 s( 3.99%)p 0.42( 1.70%)d23.62( 94.31%) 102. (0.00004) RY*( 7) C 7 s( 65.59%)p 0.00( 0.09%)d 0.52( 34.32%) 103. (0.00003) RY*( 8) C 7 s( 2.14%)p 3.14( 6.73%)d42.55( 91.12%) 104. (0.00001) RY*( 9) C 7 s( 0.00%)p 1.00( 8.30%)d11.05( 91.70%) 105. (0.00001) RY*(10) C 7 s( 34.70%)p 0.00( 0.02%)d 1.88( 65.28%) 106. (0.00093) RY*( 1) H 8 s(100.00%) -0.0022 1.0000 107. (0.00077) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 108. (0.00076) RY*( 1) H 10 s(100.00%) -0.0012 1.0000 109. (0.00076) RY*( 1) H 11 s(100.00%) -0.0012 1.0000 110. (0.00096) RY*( 1) H 12 s(100.00%) -0.0016 1.0000 111. (0.00416) RY*( 1) N 13 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.9924 0.0000 0.0888 0.0851 0.0000 0.0000 112. (0.00395) RY*( 2) N 13 s( 24.24%)p 2.77( 67.14%)d 0.36( 8.62%) 0.0000 0.0062 0.4923 -0.0068 0.0076 0.6442 0.0322 0.5053 0.0000 0.0000 0.2884 0.0000 0.0000 -0.0228 0.0503 113. (0.00141) RY*( 3) N 13 s( 0.71%)p99.99( 91.95%)d10.39( 7.35%) -0.0000 0.0270 0.0789 0.0105 -0.0091 0.5209 0.0280 -0.8045 -0.0000 -0.0000 0.0868 -0.0000 -0.0000 -0.2567 0.0053 114. (0.00047) RY*( 4) N 13 s( 72.10%)p 0.25( 18.09%)d 0.14( 9.80%) 0.0000 0.0093 0.8475 0.0512 -0.0018 -0.3533 0.0425 -0.2331 0.0000 0.0000 -0.2229 0.0000 0.0000 0.2051 -0.0795 115. (0.00037) RY*( 5) N 13 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0209 -0.0047 0.0000 -0.6638 0.7476 0.0000 0.0000 116. (0.00014) RY*( 6) N 13 s( 4.47%)p 3.91( 17.47%)d17.48( 78.07%) 0.0000 -0.0090 -0.1105 0.1799 0.0155 0.4100 0.0276 0.0745 -0.0000 -0.0000 -0.8342 -0.0000 -0.0000 0.2913 0.0012 117. (0.00011) RY*( 7) N 13 s( 1.45%)p 3.22( 4.68%)d64.68( 93.87%) 0.0000 -0.0155 0.1186 -0.0140 0.0249 -0.0961 -0.0296 0.1898 -0.0000 -0.0000 -0.3584 -0.0000 -0.0000 -0.8843 -0.1681 118. (0.00001) RY*( 8) N 13 s( 96.46%)p 0.00( 0.39%)d 0.03( 3.14%) 119. (0.00001) RY*( 9) N 13 s( 0.00%)p 1.00( 1.64%)d59.92( 98.36%) 120. (0.00001) RY*(10) N 13 s( 0.44%)p 1.66( 0.73%)d99.99( 98.83%) 121. (0.00898) RY*( 1) N 14 s( 0.23%)p99.99( 85.89%)d60.58( 13.88%) 0.0000 0.0117 -0.0302 0.0352 0.0158 0.2755 0.0353 -0.8840 -0.0000 -0.0000 -0.3538 -0.0000 -0.0000 0.1120 -0.0323 122. (0.00734) RY*( 2) N 14 s( 0.00%)p 1.00( 3.13%)d30.92( 96.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0399 -0.1724 0.0000 -0.1898 0.9657 0.0000 0.0000 123. (0.00516) RY*( 3) N 14 s( 3.20%)p17.96( 57.43%)d12.32( 39.37%) 0.0000 -0.0005 0.1214 0.1313 -0.0360 -0.6112 0.0089 -0.4465 -0.0000 -0.0000 0.5417 -0.0000 -0.0000 -0.3166 -0.0037 124. (0.00158) RY*( 4) N 14 s( 49.25%)p 0.35( 17.22%)d 0.68( 33.53%) 0.0000 0.0053 0.6931 -0.1104 -0.0014 -0.4144 0.0047 0.0201 -0.0000 -0.0000 -0.3204 -0.0000 -0.0000 0.4414 0.1944 125. (0.00013) RY*( 5) N 14 s( 53.40%)p 0.11( 6.12%)d 0.76( 40.48%) -0.0000 -0.0187 0.0115 0.7304 0.0006 -0.2104 0.0008 0.1299 0.0000 0.0000 -0.5130 0.0000 0.0000 -0.3458 -0.1486 126. (0.00006) RY*( 6) N 14 s( 51.59%)p 0.60( 30.85%)d 0.34( 17.57%) 127. (0.00007) RY*( 7) N 14 s( 0.00%)p 1.00( 85.99%)d 0.16( 14.01%) 128. (0.00002) RY*( 8) N 14 s( 41.21%)p 0.06( 2.37%)d 1.37( 56.43%) 129. (0.00000) RY*( 9) N 14 s( 0.00%)p 1.00( 11.03%)d 8.07( 88.97%) 130. (0.00000) RY*(10) N 14 s( 1.22%)p 0.16( 0.20%)d81.02( 98.59%) 131. (0.00311) RY*( 1) N 15 s( 0.00%)p 1.00( 94.40%)d 0.06( 5.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0215 0.9714 0.0000 0.0409 -0.2331 0.0000 0.0000 132. (0.00154) RY*( 2) N 15 s( 4.70%)p19.30( 90.77%)d 0.96( 4.53%) -0.0000 0.0096 0.2160 -0.0173 -0.0272 0.8732 -0.0255 0.3792 0.0000 0.0000 -0.2047 0.0000 0.0000 0.0571 -0.0100 133. (0.00081) RY*( 3) N 15 s( 48.15%)p 1.06( 51.00%)d 0.02( 0.85%) -0.0000 0.0295 0.6909 0.0576 0.0184 -0.4045 -0.0578 0.5854 0.0000 0.0000 0.0747 0.0000 0.0000 -0.0534 -0.0091 134. (0.00004) RY*( 4) N 15 s( 37.01%)p 1.11( 40.92%)d 0.60( 22.07%) 135. (0.00001) RY*( 5) N 15 s( 97.82%)p 0.02( 1.75%)d 0.00( 0.42%) 136. (0.00000) RY*( 6) N 15 s( 0.07%)p72.99( 5.24%)d99.99( 94.69%) 137. (0.00000) RY*( 7) N 15 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 138. (0.00000) RY*( 8) N 15 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 139. (0.00000) RY*( 9) N 15 s( 9.38%)p 0.93( 8.71%)d 8.73( 81.91%) 140. (0.00000) RY*(10) N 15 s( 2.44%)p 1.03( 2.52%)d39.00( 95.04%) 141. (0.00204) RY*( 1) H 16 s(100.00%) -0.0047 1.0000 142. (0.00204) RY*( 1) H 17 s(100.00%) -0.0047 1.0000 143. (0.02156) BD*( 1) C 1 - C 2 ( 49.49%) 0.7035* C 1 s( 28.53%)p 2.50( 71.43%)d 0.00( 0.05%) 0.0001 0.5340 -0.0074 0.0014 -0.0354 0.0006 -0.8444 0.0067 -0.0000 0.0000 0.0024 -0.0000 -0.0000 -0.0193 -0.0099 ( 50.51%) -0.7107* C 2 s( 29.97%)p 2.34( 69.99%)d 0.00( 0.04%) 0.0000 0.5474 0.0008 -0.0018 -0.0086 0.0056 0.8365 -0.0089 -0.0000 -0.0000 -0.0008 -0.0000 -0.0000 -0.0169 -0.0117 144. (0.02339) BD*( 1) C 1 - N 13 ( 60.88%) 0.7803* C 1 s( 21.30%)p 3.69( 78.56%)d 0.01( 0.14%) -0.0009 -0.4607 0.0282 0.0025 0.8240 0.0192 -0.3258 -0.0043 -0.0000 0.0000 0.0230 -0.0000 -0.0000 -0.0234 0.0185 ( 39.12%) -0.6254* N 13 s( 26.67%)p 2.75( 73.25%)d 0.00( 0.08%) 0.0009 -0.5164 0.0009 -0.0030 -0.8344 0.0024 0.1905 0.0056 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0193 0.0179 145. (0.01811) BD*( 1) C 1 - H 16 ( 37.32%) 0.6109* C 1 s( 25.13%)p 2.98( 74.80%)d 0.00( 0.07%) 0.0002 -0.5012 -0.0107 -0.0002 -0.3980 -0.0012 -0.3001 -0.0067 -0.7067 0.0087 -0.0079 -0.0166 -0.0124 -0.0015 -0.0140 ( 62.68%) -0.7917* H 16 s(100.00%) -1.0000 -0.0047 146. (0.01811) BD*( 1) C 1 - H 17 ( 37.32%) 0.6109* C 1 s( 25.13%)p 2.98( 74.80%)d 0.00( 0.07%) 0.0002 -0.5012 -0.0107 -0.0002 -0.3980 -0.0012 -0.3001 -0.0067 0.7067 -0.0087 -0.0079 0.0166 0.0124 -0.0015 -0.0140 ( 62.68%) -0.7917* H 17 s(100.00%) -1.0000 -0.0047 147. (0.01839) BD*( 1) C 2 - C 3 ( 48.99%) 0.6999* C 2 s( 35.28%)p 1.83( 64.69%)d 0.00( 0.04%) 0.0001 -0.5939 0.0022 -0.0007 -0.7080 -0.0109 0.3814 -0.0073 -0.0000 -0.0000 0.0129 -0.0000 -0.0000 -0.0089 0.0109 ( 51.01%) -0.7142* C 3 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) -0.0000 -0.5889 0.0059 -0.0015 0.6891 -0.0030 -0.4211 -0.0224 -0.0000 -0.0000 0.0146 -0.0000 -0.0000 -0.0086 0.0120 148. (0.02035) BD*( 1) C 2 - C 7 ( 48.85%) 0.6989* C 2 s( 34.72%)p 1.88( 65.25%)d 0.00( 0.03%) 0.0001 -0.5892 -0.0002 -0.0010 0.7058 0.0102 0.3927 -0.0051 -0.0000 -0.0000 -0.0128 -0.0000 -0.0000 -0.0081 0.0108 ( 51.15%) -0.7152* C 7 s( 34.28%)p 1.92( 65.68%)d 0.00( 0.04%) 0.0000 -0.5854 0.0063 -0.0016 -0.6945 0.0017 -0.4171 -0.0210 -0.0000 -0.0000 -0.0140 -0.0000 -0.0000 -0.0090 0.0118 149. (0.34454) BD*( 2) C 2 - C 7 ( 49.13%) 0.7010* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0079 -0.0000 0.0100 0.0141 -0.0000 -0.0000 ( 50.87%) -0.7132* C 7 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 -0.0000 -0.0000 -0.9998 0.0050 -0.0000 -0.0196 -0.0002 -0.0000 -0.0000 150. (0.01251) BD*( 1) C 3 - C 4 ( 49.58%) 0.7041* C 3 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) -0.0001 0.5939 -0.0090 -0.0000 0.0163 0.0312 -0.8033 -0.0132 -0.0000 -0.0000 0.0019 -0.0000 -0.0000 -0.0160 -0.0109 ( 50.42%) -0.7101* C 4 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) -0.0000 0.5892 -0.0080 0.0005 0.0166 0.0313 0.8068 0.0154 -0.0000 -0.0000 -0.0016 -0.0000 -0.0000 -0.0167 -0.0115 151. (0.33356) BD*( 2) C 3 - C 4 ( 49.27%) 0.7019* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0101 -0.0000 0.0089 0.0156 -0.0000 -0.0000 ( 50.73%) -0.7122* C 4 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 -0.0000 -0.0000 -0.9997 0.0131 -0.0000 0.0089 -0.0168 -0.0000 -0.0000 152. (0.01112) BD*( 1) C 3 - H 12 ( 38.12%) 0.6174* C 3 s( 29.99%)p 2.33( 69.96%)d 0.00( 0.06%) 0.0003 -0.5475 -0.0120 0.0011 -0.7235 0.0049 -0.4194 0.0128 -0.0000 -0.0000 -0.0178 -0.0000 -0.0000 -0.0096 0.0128 ( 61.88%) -0.7866* H 12 s(100.00%) -1.0000 -0.0016 153. (0.01348) BD*( 1) C 4 - C 5 ( 49.89%) 0.7063* C 4 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) 0.0000 -0.5911 0.0069 -0.0006 0.6893 -0.0019 0.4169 0.0348 -0.0000 -0.0000 -0.0135 -0.0000 -0.0000 -0.0096 0.0113 ( 50.11%) -0.7079* C 5 s( 34.80%)p 1.87( 65.16%)d 0.00( 0.04%) 0.0000 -0.5898 0.0075 -0.0005 -0.7066 -0.0292 -0.3889 0.0185 -0.0000 -0.0000 -0.0152 -0.0000 -0.0000 -0.0070 0.0114 154. (0.01005) BD*( 1) C 4 - H 11 ( 37.93%) 0.6158* C 4 s( 30.29%)p 2.30( 69.65%)d 0.00( 0.06%) 0.0003 -0.5502 -0.0118 0.0009 -0.7232 0.0115 0.4163 -0.0060 -0.0000 -0.0000 0.0176 -0.0000 -0.0000 -0.0103 0.0125 ( 62.07%) -0.7879* H 11 s(100.00%) -1.0000 -0.0012 155. (0.01379) BD*( 1) C 5 - C 6 ( 49.96%) 0.7068* C 5 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) 0.0000 -0.5908 0.0070 -0.0006 0.7061 0.0290 -0.3882 0.0188 -0.0000 -0.0000 0.0151 -0.0000 -0.0000 -0.0069 0.0113 ( 50.04%) -0.7074* C 6 s( 34.75%)p 1.88( 65.21%)d 0.00( 0.04%) 0.0000 -0.5894 0.0074 -0.0004 -0.6898 0.0017 0.4185 0.0350 -0.0000 -0.0000 0.0136 -0.0000 -0.0000 -0.0097 0.0112 156. (0.32594) BD*( 2) C 5 - C 6 ( 49.60%) 0.7043* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0148 -0.0000 0.0093 -0.0162 -0.0000 -0.0000 ( 50.40%) -0.7099* C 6 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 -0.0000 -0.0000 -0.9997 0.0139 -0.0000 -0.0190 0.0002 -0.0000 -0.0000 157. (0.01047) BD*( 1) C 5 - H 10 ( 37.97%) 0.6162* C 5 s( 30.26%)p 2.30( 69.68%)d 0.00( 0.06%) -0.0003 0.5500 0.0116 -0.0009 0.0007 -0.0003 -0.8347 0.0125 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0204 -0.0125 ( 62.03%) -0.7876* H 10 s(100.00%) 1.0000 0.0012 158. (0.01325) BD*( 1) C 6 - C 7 ( 50.23%) 0.7087* C 6 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0008 -0.0150 -0.0311 0.8059 0.0146 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0168 -0.0116 ( 49.77%) -0.7055* C 7 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) -0.0001 0.5901 -0.0099 -0.0001 -0.0129 -0.0319 -0.8062 -0.0140 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0162 -0.0110 159. (0.01028) BD*( 1) C 6 - H 9 ( 37.91%) 0.6157* C 6 s( 30.33%)p 2.29( 69.61%)d 0.00( 0.06%) -0.0003 0.5506 0.0117 -0.0009 -0.7228 0.0110 -0.4166 0.0065 -0.0000 -0.0000 0.0177 -0.0000 -0.0000 0.0103 -0.0124 ( 62.09%) -0.7880* H 9 s(100.00%) 1.0000 0.0013 160. (0.01296) BD*( 1) C 7 - H 8 ( 36.96%) 0.6079* C 7 s( 30.86%)p 2.24( 69.09%)d 0.00( 0.05%) -0.0003 0.5553 0.0125 -0.0010 -0.7185 0.0074 0.4177 -0.0123 -0.0000 -0.0000 -0.0172 -0.0000 -0.0000 0.0094 -0.0125 ( 63.04%) -0.7940* H 8 s(100.00%) 1.0000 0.0022 161. (0.02921) BD*( 1) N 13 - N 14 ( 55.98%) 0.7482* N 13 s( 25.77%)p 2.87( 74.08%)d 0.01( 0.15%) 0.0000 0.5054 -0.0477 -0.0010 -0.1181 -0.0343 0.8513 0.0316 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0330 -0.0209 ( 44.02%) -0.6635* N 14 s( 49.64%)p 1.01( 50.32%)d 0.00( 0.04%) -0.0000 0.7045 0.0028 0.0028 0.1717 -0.0093 -0.6880 -0.0155 0.0000 0.0000 -0.0098 0.0000 0.0000 -0.0147 -0.0105 162. (0.04669) BD*( 1) N 14 - N 15 ( 41.15%) 0.6415* N 14 s( 45.83%)p 1.18( 54.13%)d 0.00( 0.04%) 0.0001 -0.6770 0.0043 0.0008 -0.1247 0.0123 -0.7242 -0.0336 -0.0000 -0.0000 -0.0025 -0.0000 -0.0000 0.0161 0.0094 ( 58.85%) -0.7671* N 15 s( 21.14%)p 3.72( 78.68%)d 0.01( 0.18%) -0.0000 -0.4547 0.0681 -0.0001 -0.4081 -0.0087 0.7871 0.0266 -0.0000 -0.0000 0.0251 -0.0000 -0.0000 0.0266 0.0205 163. (0.55862) BD*( 2) N 14 - N 15 ( 52.58%) 0.7251* N 14 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0142 0.0000 -0.0063 0.0375 0.0000 0.0000 ( 47.42%) -0.6886* N 15 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0097 0.0000 0.0096 -0.0498 0.0000 0.0000 164. (0.21350) BD*( 3) N 14 - N 15 ( 41.97%) 0.6478* N 14 s( 4.44%)p21.52( 95.48%)d 0.02( 0.08%) -0.0003 0.2106 -0.0056 -0.0038 -0.9764 0.0246 -0.0283 0.0038 -0.0000 -0.0000 -0.0273 -0.0000 -0.0000 0.0067 -0.0023 ( 58.03%) -0.7618* N 15 s( 1.19%)p82.93( 98.51%)d 0.26( 0.31%) -0.0000 0.1068 -0.0219 -0.0001 -0.9054 -0.0177 -0.4061 -0.0122 -0.0000 -0.0000 0.0472 -0.0000 -0.0000 -0.0283 -0.0054 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 270.0 90.0 267.6 2.4 -- -- -- 2. BD ( 1) C 1 - N 13 90.0 160.5 90.0 158.6 1.9 90.0 346.7 6.2 3. BD ( 1) C 1 - H 16 35.3 35.3 35.8 37.5 1.4 -- -- -- 4. BD ( 1) C 1 - H 17 144.7 35.3 144.2 37.5 1.4 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 330.0 90.0 332.5 2.5 90.0 147.1 2.9 6. BD ( 1) C 2 - C 7 90.0 210.0 90.0 208.4 1.6 90.0 32.3 2.3 7. BD ( 2) C 2 - C 7 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 270.0 90.0 273.3 3.3 90.0 86.7 3.3 9. BD ( 2) C 3 - C 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - C 5 90.0 210.0 90.0 213.3 3.3 90.0 26.7 3.3 13. BD ( 1) C 5 - C 6 90.0 150.0 90.0 153.3 3.3 90.0 326.6 3.4 14. BD ( 2) C 5 - C 6 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 6 - C 7 90.0 90.0 90.0 93.2 3.2 90.0 266.9 3.1 19. BD ( 1) N 13 - N 14 90.0 100.5 -- -- -- 90.0 283.0 2.5 20. BD ( 1) N 14 - N 15 90.0 100.5 90.0 81.6 19.0 90.0 297.1 16.6 21. BD ( 2) N 14 - N 15 90.0 100.5 0.0 0.0 90.0 0.0 0.0 90.0 22. BD ( 3) N 14 - N 15 90.0 100.5 90.0 181.5 80.9 90.0 204.4 76.1 33. LP ( 1) N 13 -- -- 90.0 221.5 -- -- -- -- 34. LP ( 2) N 13 -- -- 0.0 0.0 -- -- -- -- 149. BD*( 2) C 2 - C 7 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 151. BD*( 2) C 3 - C 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 156. BD*( 2) C 5 - C 6 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 163. BD*( 2) N 14 - N 15 90.0 100.5 0.0 0.0 90.0 0.0 0.0 90.0 164. BD*( 3) N 14 - N 15 90.0 100.5 90.0 181.5 80.9 90.0 204.4 76.1 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 / 56. RY*( 1) C 3 1.25 1.88 0.043 1. BD ( 1) C 1 - C 2 / 96. RY*( 1) C 7 1.08 1.89 0.040 1. BD ( 1) C 1 - C 2 /112. RY*( 2) N 13 0.79 1.62 0.032 1. BD ( 1) C 1 - C 2 /145. BD*( 1) C 1 - H 16 0.56 1.07 0.022 1. BD ( 1) C 1 - C 2 /146. BD*( 1) C 1 - H 17 0.56 1.07 0.022 1. BD ( 1) C 1 - C 2 /147. BD*( 1) C 2 - C 3 1.09 1.17 0.032 1. BD ( 1) C 1 - C 2 /148. BD*( 1) C 2 - C 7 1.43 1.17 0.036 1. BD ( 1) C 1 - C 2 /150. BD*( 1) C 3 - C 4 1.95 1.16 0.043 1. BD ( 1) C 1 - C 2 /158. BD*( 1) C 6 - C 7 1.98 1.17 0.043 1. BD ( 1) C 1 - C 2 /161. BD*( 1) N 13 - N 14 2.61 1.09 0.048 2. BD ( 1) C 1 - N 13 / 47. RY*( 2) C 2 1.19 1.70 0.041 2. BD ( 1) C 1 - N 13 /123. RY*( 3) N 14 3.02 2.04 0.071 2. BD ( 1) C 1 - N 13 /144. BD*( 1) C 1 - N 13 0.57 0.95 0.021 2. BD ( 1) C 1 - N 13 /147. BD*( 1) C 2 - C 3 1.90 1.23 0.044 2. BD ( 1) C 1 - N 13 /162. BD*( 1) N 14 - N 15 2.32 1.11 0.046 2. BD ( 1) C 1 - N 13 /164. BD*( 3) N 14 - N 15 9.38 0.65 0.072 3. BD ( 1) C 1 - H 16 / 34. LP ( 2) N 13 2.24 0.31 0.043 3. BD ( 1) C 1 - H 16 / 48. RY*( 3) C 2 0.89 1.36 0.031 3. BD ( 1) C 1 - H 16 /111. RY*( 1) N 13 0.77 1.34 0.029 3. BD ( 1) C 1 - H 16 /143. BD*( 1) C 1 - C 2 0.56 0.91 0.020 3. BD ( 1) C 1 - H 16 /148. BD*( 1) C 2 - C 7 1.61 1.08 0.037 3. BD ( 1) C 1 - H 16 /149. BD*( 2) C 2 - C 7 2.61 0.57 0.037 4. BD ( 1) C 1 - H 17 / 34. LP ( 2) N 13 2.24 0.31 0.043 4. BD ( 1) C 1 - H 17 / 48. RY*( 3) C 2 0.89 1.36 0.031 4. BD ( 1) C 1 - H 17 /111. RY*( 1) N 13 0.77 1.34 0.029 4. BD ( 1) C 1 - H 17 /143. BD*( 1) C 1 - C 2 0.56 0.91 0.020 4. BD ( 1) C 1 - H 17 /148. BD*( 1) C 2 - C 7 1.61 1.08 0.037 4. BD ( 1) C 1 - H 17 /149. BD*( 2) C 2 - C 7 2.61 0.57 0.037 5. BD ( 1) C 2 - C 3 / 66. RY*( 1) C 4 0.82 1.93 0.036 5. BD ( 1) C 2 - C 3 / 67. RY*( 2) C 4 1.37 1.39 0.039 5. BD ( 1) C 2 - C 3 / 96. RY*( 1) C 7 0.51 1.95 0.028 5. BD ( 1) C 2 - C 3 / 97. RY*( 2) C 7 0.62 1.52 0.028 5. BD ( 1) C 2 - C 3 /143. BD*( 1) C 1 - C 2 1.10 1.06 0.031 5. BD ( 1) C 2 - C 3 /144. BD*( 1) C 1 - N 13 1.27 0.95 0.031 5. BD ( 1) C 2 - C 3 /148. BD*( 1) C 2 - C 7 3.04 1.23 0.055 5. BD ( 1) C 2 - C 3 /150. BD*( 1) C 3 - C 4 1.96 1.22 0.044 5. BD ( 1) C 2 - C 3 /152. BD*( 1) C 3 - H 12 0.92 1.14 0.029 5. BD ( 1) C 2 - C 3 /154. BD*( 1) C 4 - H 11 1.87 1.15 0.042 5. BD ( 1) C 2 - C 3 /160. BD*( 1) C 7 - H 8 1.85 1.16 0.042 6. BD ( 1) C 2 - C 7 / 57. RY*( 2) C 3 0.58 1.43 0.026 6. BD ( 1) C 2 - C 7 / 86. RY*( 1) C 6 0.77 1.93 0.035 6. BD ( 1) C 2 - C 7 / 87. RY*( 2) C 6 1.37 1.39 0.039 6. BD ( 1) C 2 - C 7 /143. BD*( 1) C 1 - C 2 1.05 1.05 0.030 6. BD ( 1) C 2 - C 7 /147. BD*( 1) C 2 - C 3 3.12 1.22 0.055 6. BD ( 1) C 2 - C 7 /152. BD*( 1) C 3 - H 12 1.99 1.14 0.043 6. BD ( 1) C 2 - C 7 /158. BD*( 1) C 6 - C 7 2.03 1.23 0.045 6. BD ( 1) C 2 - C 7 /159. BD*( 1) C 6 - H 9 1.87 1.15 0.042 6. BD ( 1) C 2 - C 7 /160. BD*( 1) C 7 - H 8 1.06 1.16 0.031 7. BD ( 2) C 2 - C 7 / 34. LP ( 2) N 13 0.67 0.01 0.004 7. BD ( 2) C 2 - C 7 / 58. RY*( 3) C 3 0.65 2.05 0.036 7. BD ( 2) C 2 - C 7 / 59. RY*( 4) C 3 0.53 1.08 0.023 7. BD ( 2) C 2 - C 7 / 89. RY*( 4) C 6 1.11 0.98 0.032 7. BD ( 2) C 2 - C 7 /145. BD*( 1) C 1 - H 16 2.15 0.68 0.037 7. BD ( 2) C 2 - C 7 /146. BD*( 1) C 1 - H 17 2.15 0.68 0.037 7. BD ( 2) C 2 - C 7 /151. BD*( 2) C 3 - C 4 19.67 0.27 0.065 7. BD ( 2) C 2 - C 7 /156. BD*( 2) C 5 - C 6 19.33 0.27 0.065 8. BD ( 1) C 3 - C 4 / 47. RY*( 2) C 2 2.31 1.69 0.056 8. BD ( 1) C 3 - C 4 / 76. RY*( 1) C 5 0.67 1.93 0.032 8. BD ( 1) C 3 - C 4 / 77. RY*( 2) C 5 1.30 1.39 0.038 8. BD ( 1) C 3 - C 4 /143. BD*( 1) C 1 - C 2 3.42 1.05 0.054 8. BD ( 1) C 3 - C 4 /147. BD*( 1) C 2 - C 3 2.53 1.22 0.050 8. BD ( 1) C 3 - C 4 /152. BD*( 1) C 3 - H 12 1.00 1.14 0.030 8. BD ( 1) C 3 - C 4 /153. BD*( 1) C 4 - C 5 1.84 1.22 0.042 8. BD ( 1) C 3 - C 4 /154. BD*( 1) C 4 - H 11 0.86 1.15 0.028 8. BD ( 1) C 3 - C 4 /157. BD*( 1) C 5 - H 10 2.00 1.15 0.043 9. BD ( 2) C 3 - C 4 / 79. RY*( 4) C 5 1.18 0.97 0.033 9. BD ( 2) C 3 - C 4 /149. BD*( 2) C 2 - C 7 20.16 0.27 0.066 9. BD ( 2) C 3 - C 4 /156. BD*( 2) C 5 - C 6 18.68 0.27 0.064 10. BD ( 1) C 3 - H 12 / 46. RY*( 1) C 2 1.37 1.78 0.044 10. BD ( 1) C 3 - H 12 / 66. RY*( 1) C 4 1.10 1.77 0.040 10. BD ( 1) C 3 - H 12 /147. BD*( 1) C 2 - C 3 0.73 1.07 0.025 10. BD ( 1) C 3 - H 12 /148. BD*( 1) C 2 - C 7 3.78 1.07 0.057 10. BD ( 1) C 3 - H 12 /150. BD*( 1) C 3 - C 4 0.62 1.07 0.023 10. BD ( 1) C 3 - H 12 /153. BD*( 1) C 4 - C 5 3.08 1.07 0.051 11. BD ( 1) C 4 - C 5 / 56. RY*( 1) C 3 0.61 1.92 0.031 11. BD ( 1) C 4 - C 5 / 57. RY*( 2) C 3 1.35 1.43 0.039 11. BD ( 1) C 4 - C 5 / 86. RY*( 1) C 6 0.69 1.93 0.033 11. BD ( 1) C 4 - C 5 / 87. RY*( 2) C 6 1.34 1.39 0.039 11. BD ( 1) C 4 - C 5 /150. BD*( 1) C 3 - C 4 1.92 1.21 0.043 11. BD ( 1) C 4 - C 5 /152. BD*( 1) C 3 - H 12 2.14 1.13 0.044 11. BD ( 1) C 4 - C 5 /154. BD*( 1) C 4 - H 11 0.91 1.14 0.029 11. BD ( 1) C 4 - C 5 /155. BD*( 1) C 5 - C 6 1.85 1.22 0.042 11. BD ( 1) C 4 - C 5 /157. BD*( 1) C 5 - H 10 0.89 1.15 0.029 11. BD ( 1) C 4 - C 5 /159. BD*( 1) C 6 - H 9 2.03 1.15 0.043 12. BD ( 1) C 4 - H 11 / 56. RY*( 1) C 3 0.99 1.77 0.038 12. BD ( 1) C 4 - H 11 / 76. RY*( 1) C 5 1.08 1.78 0.039 12. BD ( 1) C 4 - H 11 /147. BD*( 1) C 2 - C 3 3.36 1.06 0.053 12. BD ( 1) C 4 - H 11 /150. BD*( 1) C 3 - C 4 0.57 1.06 0.022 12. BD ( 1) C 4 - H 11 /153. BD*( 1) C 4 - C 5 0.57 1.06 0.022 12. BD ( 1) C 4 - H 11 /155. BD*( 1) C 5 - C 6 3.22 1.07 0.052 13. BD ( 1) C 5 - C 6 / 66. RY*( 1) C 4 0.63 1.92 0.031 13. BD ( 1) C 5 - C 6 / 67. RY*( 2) C 4 1.39 1.38 0.039 13. BD ( 1) C 5 - C 6 / 96. RY*( 1) C 7 0.62 1.94 0.031 13. BD ( 1) C 5 - C 6 / 97. RY*( 2) C 7 1.42 1.50 0.041 13. BD ( 1) C 5 - C 6 /153. BD*( 1) C 4 - C 5 1.85 1.21 0.042 13. BD ( 1) C 5 - C 6 /154. BD*( 1) C 4 - H 11 2.05 1.14 0.043 13. BD ( 1) C 5 - C 6 /157. BD*( 1) C 5 - H 10 0.91 1.14 0.029 13. BD ( 1) C 5 - C 6 /158. BD*( 1) C 6 - C 7 1.87 1.22 0.043 13. BD ( 1) C 5 - C 6 /159. BD*( 1) C 6 - H 9 0.89 1.15 0.029 13. BD ( 1) C 5 - C 6 /160. BD*( 1) C 7 - H 8 2.00 1.15 0.043 14. BD ( 2) C 5 - C 6 / 69. RY*( 4) C 4 1.39 1.02 0.037 14. BD ( 2) C 5 - C 6 / 99. RY*( 4) C 7 1.43 1.13 0.039 14. BD ( 2) C 5 - C 6 /149. BD*( 2) C 2 - C 7 19.32 0.27 0.064 14. BD ( 2) C 5 - C 6 /151. BD*( 2) C 3 - C 4 20.32 0.26 0.065 15. BD ( 1) C 5 - H 10 / 66. RY*( 1) C 4 1.07 1.77 0.039 15. BD ( 1) C 5 - H 10 / 86. RY*( 1) C 6 1.09 1.77 0.039 15. BD ( 1) C 5 - H 10 /150. BD*( 1) C 3 - C 4 3.27 1.06 0.053 15. BD ( 1) C 5 - H 10 /153. BD*( 1) C 4 - C 5 0.56 1.06 0.022 15. BD ( 1) C 5 - H 10 /155. BD*( 1) C 5 - C 6 0.57 1.06 0.022 15. BD ( 1) C 5 - H 10 /158. BD*( 1) C 6 - C 7 3.21 1.07 0.052 16. BD ( 1) C 6 - C 7 / 46. RY*( 1) C 2 1.71 1.93 0.051 16. BD ( 1) C 6 - C 7 / 47. RY*( 2) C 2 0.54 1.69 0.027 16. BD ( 1) C 6 - C 7 / 76. RY*( 1) C 5 0.65 1.92 0.032 16. BD ( 1) C 6 - C 7 / 77. RY*( 2) C 5 1.30 1.38 0.038 16. BD ( 1) C 6 - C 7 /143. BD*( 1) C 1 - C 2 3.25 1.05 0.052 16. BD ( 1) C 6 - C 7 /148. BD*( 1) C 2 - C 7 2.42 1.21 0.048 16. BD ( 1) C 6 - C 7 /155. BD*( 1) C 5 - C 6 1.86 1.21 0.042 16. BD ( 1) C 6 - C 7 /157. BD*( 1) C 5 - H 10 2.06 1.14 0.043 16. BD ( 1) C 6 - C 7 /159. BD*( 1) C 6 - H 9 0.87 1.14 0.028 16. BD ( 1) C 6 - C 7 /160. BD*( 1) C 7 - H 8 1.02 1.15 0.031 17. BD ( 1) C 6 - H 9 / 76. RY*( 1) C 5 1.07 1.77 0.039 17. BD ( 1) C 6 - H 9 / 96. RY*( 1) C 7 1.00 1.79 0.038 17. BD ( 1) C 6 - H 9 /148. BD*( 1) C 2 - C 7 3.38 1.06 0.054 17. BD ( 1) C 6 - H 9 /153. BD*( 1) C 4 - C 5 3.26 1.06 0.053 17. BD ( 1) C 6 - H 9 /155. BD*( 1) C 5 - C 6 0.56 1.06 0.022 17. BD ( 1) C 6 - H 9 /158. BD*( 1) C 6 - C 7 0.60 1.07 0.023 18. BD ( 1) C 7 - H 8 / 46. RY*( 1) C 2 1.18 1.77 0.041 18. BD ( 1) C 7 - H 8 / 86. RY*( 1) C 6 1.10 1.77 0.039 18. BD ( 1) C 7 - H 8 /147. BD*( 1) C 2 - C 3 3.78 1.06 0.056 18. BD ( 1) C 7 - H 8 /148. BD*( 1) C 2 - C 7 0.94 1.06 0.028 18. BD ( 1) C 7 - H 8 /155. BD*( 1) C 5 - C 6 3.20 1.06 0.052 18. BD ( 1) C 7 - H 8 /158. BD*( 1) C 6 - C 7 0.64 1.06 0.023 19. BD ( 1) N 13 - N 14 / 37. RY*( 2) C 1 0.74 2.04 0.035 19. BD ( 1) N 13 - N 14 /133. RY*( 3) N 15 0.92 1.96 0.038 19. BD ( 1) N 13 - N 14 /143. BD*( 1) C 1 - C 2 0.54 1.41 0.025 19. BD ( 1) N 13 - N 14 /162. BD*( 1) N 14 - N 15 0.54 1.46 0.025 20. BD ( 1) N 14 - N 15 /113. RY*( 3) N 13 0.81 2.12 0.037 20. BD ( 1) N 14 - N 15 /161. BD*( 1) N 13 - N 14 0.88 1.44 0.032 21. BD ( 2) N 14 - N 15 / 34. LP ( 2) N 13 13.20 0.18 0.080 21. BD ( 2) N 14 - N 15 /111. RY*( 1) N 13 1.78 1.21 0.041 21. BD ( 2) N 14 - N 15 /163. BD*( 2) N 14 - N 15 5.77 0.32 0.045 22. BD ( 3) N 14 - N 15 /112. RY*( 2) N 13 1.36 1.45 0.040 22. BD ( 3) N 14 - N 15 /144. BD*( 1) C 1 - N 13 5.88 0.72 0.058 22. BD ( 3) N 14 - N 15 /161. BD*( 1) N 13 - N 14 0.97 0.92 0.027 22. BD ( 3) N 14 - N 15 /164. BD*( 3) N 14 - N 15 1.32 0.42 0.022 23. CR ( 1) C 1 / 46. RY*( 1) C 2 0.90 11.39 0.091 23. CR ( 1) C 1 /144. BD*( 1) C 1 - N 13 0.73 10.40 0.078 23. CR ( 1) C 1 /148. BD*( 1) C 2 - C 7 0.55 10.68 0.069 23. CR ( 1) C 1 /161. BD*( 1) N 13 - N 14 0.51 10.60 0.066 24. CR ( 1) C 2 / 38. RY*( 3) C 1 1.01 11.16 0.095 24. CR ( 1) C 2 / 57. RY*( 2) C 3 1.44 10.83 0.111 24. CR ( 1) C 2 / 97. RY*( 2) C 7 1.49 10.90 0.114 24. CR ( 1) C 2 /150. BD*( 1) C 3 - C 4 0.57 10.61 0.070 24. CR ( 1) C 2 /152. BD*( 1) C 3 - H 12 0.60 10.53 0.071 24. CR ( 1) C 2 /158. BD*( 1) C 6 - C 7 0.60 10.62 0.071 24. CR ( 1) C 2 /160. BD*( 1) C 7 - H 8 0.59 10.55 0.071 25. CR ( 1) C 3 / 46. RY*( 1) C 2 1.39 11.32 0.112 25. CR ( 1) C 3 / 47. RY*( 2) C 2 0.86 11.08 0.087 25. CR ( 1) C 3 / 67. RY*( 2) C 4 1.61 10.77 0.117 25. CR ( 1) C 3 /143. BD*( 1) C 1 - C 2 0.86 10.44 0.085 25. CR ( 1) C 3 /148. BD*( 1) C 2 - C 7 0.81 10.60 0.083 25. CR ( 1) C 3 /153. BD*( 1) C 4 - C 5 0.63 10.60 0.073 25. CR ( 1) C 3 /154. BD*( 1) C 4 - H 11 0.58 10.53 0.070 26. CR ( 1) C 4 / 57. RY*( 2) C 3 1.21 10.82 0.102 26. CR ( 1) C 4 / 77. RY*( 2) C 5 1.53 10.78 0.115 26. CR ( 1) C 4 /147. BD*( 1) C 2 - C 3 0.71 10.60 0.078 26. CR ( 1) C 4 /152. BD*( 1) C 3 - H 12 0.63 10.52 0.073 26. CR ( 1) C 4 /155. BD*( 1) C 5 - C 6 0.64 10.61 0.074 26. CR ( 1) C 4 /157. BD*( 1) C 5 - H 10 0.59 10.54 0.071 27. CR ( 1) C 5 / 67. RY*( 2) C 4 1.44 10.77 0.111 27. CR ( 1) C 5 / 87. RY*( 2) C 6 1.48 10.77 0.113 27. CR ( 1) C 5 /150. BD*( 1) C 3 - C 4 0.65 10.60 0.074 27. CR ( 1) C 5 /154. BD*( 1) C 4 - H 11 0.60 10.53 0.071 27. CR ( 1) C 5 /158. BD*( 1) C 6 - C 7 0.63 10.61 0.073 27. CR ( 1) C 5 /159. BD*( 1) C 6 - H 9 0.60 10.53 0.071 28. CR ( 1) C 6 / 77. RY*( 2) C 5 1.52 10.77 0.114 28. CR ( 1) C 6 / 97. RY*( 2) C 7 1.27 10.89 0.105 28. CR ( 1) C 6 /100. RY*( 5) C 7 0.57 11.17 0.071 28. CR ( 1) C 6 /148. BD*( 1) C 2 - C 7 0.71 10.60 0.078 28. CR ( 1) C 6 /153. BD*( 1) C 4 - C 5 0.64 10.60 0.074 28. CR ( 1) C 6 /157. BD*( 1) C 5 - H 10 0.60 10.53 0.071 28. CR ( 1) C 6 /160. BD*( 1) C 7 - H 8 0.60 10.54 0.071 29. CR ( 1) C 7 / 47. RY*( 2) C 2 2.27 11.07 0.142 29. CR ( 1) C 7 / 87. RY*( 2) C 6 1.56 10.77 0.116 29. CR ( 1) C 7 /106. RY*( 1) H 8 0.55 10.68 0.068 29. CR ( 1) C 7 /143. BD*( 1) C 1 - C 2 0.76 10.43 0.080 29. CR ( 1) C 7 /147. BD*( 1) C 2 - C 3 0.86 10.59 0.086 29. CR ( 1) C 7 /155. BD*( 1) C 5 - C 6 0.64 10.60 0.074 29. CR ( 1) C 7 /159. BD*( 1) C 6 - H 9 0.58 10.53 0.070 30. CR ( 1) N 13 / 36. RY*( 1) C 1 1.24 15.08 0.122 30. CR ( 1) N 13 /121. RY*( 1) N 14 1.99 15.56 0.157 30. CR ( 1) N 13 /162. BD*( 1) N 14 - N 15 3.75 14.69 0.212 31. CR ( 1) N 14 /113. RY*( 3) N 13 1.31 15.53 0.127 31. CR ( 1) N 14 /133. RY*( 3) N 15 0.94 15.31 0.107 31. CR ( 1) N 14 /144. BD*( 1) C 1 - N 13 0.77 14.65 0.095 32. CR ( 1) N 15 /121. RY*( 1) N 14 2.14 15.56 0.163 32. CR ( 1) N 15 /161. BD*( 1) N 13 - N 14 4.55 14.73 0.233 33. LP ( 1) N 13 / 36. RY*( 1) C 1 1.05 1.26 0.034 33. LP ( 1) N 13 /116. RY*( 6) N 13 0.52 2.43 0.034 33. LP ( 1) N 13 /121. RY*( 1) N 14 3.88 1.74 0.077 33. LP ( 1) N 13 /123. RY*( 3) N 14 0.80 1.79 0.036 33. LP ( 1) N 13 /143. BD*( 1) C 1 - C 2 0.98 0.82 0.027 33. LP ( 1) N 13 /144. BD*( 1) C 1 - N 13 0.81 0.71 0.022 33. LP ( 1) N 13 /145. BD*( 1) C 1 - H 16 0.93 0.88 0.027 33. LP ( 1) N 13 /146. BD*( 1) C 1 - H 17 0.93 0.88 0.027 33. LP ( 1) N 13 /160. BD*( 1) C 7 - H 8 1.08 0.92 0.030 33. LP ( 1) N 13 /162. BD*( 1) N 14 - N 15 14.84 0.87 0.106 33. LP ( 1) N 13 /164. BD*( 3) N 14 - N 15 8.92 0.41 0.054 34. LP ( 2) N 13 / 39. RY*( 4) C 1 0.81 1.98 0.042 34. LP ( 2) N 13 /111. RY*( 1) N 13 0.70 1.03 0.028 34. LP ( 2) N 13 /115. RY*( 5) N 13 0.58 2.20 0.038 34. LP ( 2) N 13 /122. RY*( 2) N 14 4.11 2.27 0.102 34. LP ( 2) N 13 /145. BD*( 1) C 1 - H 16 3.72 0.67 0.052 34. LP ( 2) N 13 /146. BD*( 1) C 1 - H 17 3.72 0.67 0.052 34. LP ( 2) N 13 /163. BD*( 2) N 14 - N 15 155.31 0.15 0.135 35. LP ( 1) N 15 /121. RY*( 1) N 14 5.76 1.93 0.095 35. LP ( 1) N 15 /123. RY*( 3) N 14 0.99 1.99 0.040 35. LP ( 1) N 15 /161. BD*( 1) N 13 - N 14 17.24 1.10 0.123 149. BD*( 2) C 2 - C 7 / 98. RY*( 3) C 7 0.71 1.71 0.075 149. BD*( 2) C 2 - C 7 / 99. RY*( 4) C 7 0.87 0.86 0.059 149. BD*( 2) C 2 - C 7 /145. BD*( 1) C 1 - H 16 0.80 0.41 0.038 149. BD*( 2) C 2 - C 7 /146. BD*( 1) C 1 - H 17 0.80 0.41 0.038 151. BD*( 2) C 3 - C 4 / 59. RY*( 4) C 3 2.16 0.81 0.091 151. BD*( 2) C 3 - C 4 / 69. RY*( 4) C 4 1.34 0.76 0.070 156. BD*( 2) C 5 - C 6 / 79. RY*( 4) C 5 1.73 0.70 0.077 156. BD*( 2) C 5 - C 6 / 89. RY*( 4) C 6 1.85 0.71 0.080 163. BD*( 2) N 14 - N 15 /111. RY*( 1) N 13 0.57 0.89 0.038 163. BD*( 2) N 14 - N 15 /122. RY*( 2) N 14 2.44 2.12 0.121 163. BD*( 2) N 14 - N 15 /127. RY*( 7) N 14 1.72 0.96 0.069 163. BD*( 2) N 14 - N 15 /131. RY*( 1) N 15 4.09 0.86 0.100 163. BD*( 2) N 14 - N 15 /138. RY*( 8) N 15 1.05 2.03 0.078 164. BD*( 3) N 14 - N 15 /126. RY*( 6) N 14 1.27 1.28 0.110 164. BD*( 3) N 14 - N 15 /132. RY*( 2) N 15 2.18 0.81 0.114 164. BD*( 3) N 14 - N 15 /144. BD*( 1) C 1 - N 13 1.95 0.30 0.063 164. BD*( 3) N 14 - N 15 /161. BD*( 1) N 13 - N 14 0.56 0.50 0.043 164. BD*( 3) N 14 - N 15 /162. BD*( 1) N 14 - N 15 5.94 0.46 0.130 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H7N3) 1. BD ( 1) C 1 - C 2 1.97875 -0.62706 161(v),158(v),150(v),148(g) 56(v),147(g),96(v),112(v) 145(g),146(g) 2. BD ( 1) C 1 - N 13 1.92561 -0.68763 164(v),123(v),162(v),147(v) 47(v),144(g) 3. BD ( 1) C 1 - H 16 1.97566 -0.53823 34(v),149(v),148(v),48(v) 111(v),143(g) 4. BD ( 1) C 1 - H 17 1.97566 -0.53823 34(v),149(v),148(v),48(v) 111(v),143(g) 5. BD ( 1) C 2 - C 3 1.97686 -0.68493 148(g),150(g),154(v),160(v) 67(v),144(v),143(g),152(g) 66(v),97(v),96(v) 6. BD ( 1) C 2 - C 7 1.97771 -0.67905 147(g),158(g),152(v),159(v) 87(v),160(g),143(g),86(v) 57(v) 7. BD ( 2) C 2 - C 7 1.66005 -0.24311 151(v),156(v),145(v),146(v) 34(r),89(v),58(v),59(v) 8. BD ( 1) C 3 - C 4 1.98096 -0.67661 143(v),147(g),47(v),157(v) 153(g),77(v),152(g),154(g) 76(v) 9. BD ( 2) C 3 - C 4 1.67622 -0.24510 149(v),156(v),79(v) 10. BD ( 1) C 3 - H 12 1.98382 -0.52864 148(v),153(v),46(v),66(v) 147(g),150(g) 11. BD ( 1) C 4 - C 5 1.98341 -0.67551 152(v),159(v),150(g),155(g) 57(v),87(v),154(g),157(g) 86(v),56(v) 12. BD ( 1) C 4 - H 11 1.98439 -0.52471 147(v),155(v),76(v),56(v) 153(g),150(g) 13. BD ( 1) C 5 - C 6 1.98362 -0.67391 154(v),160(v),158(g),153(g) 97(v),67(v),157(g),159(g) 66(v),96(v) 14. BD ( 2) C 5 - C 6 1.66359 -0.24103 151(v),149(v),99(v),69(v) 15. BD ( 1) C 5 - H 10 1.98459 -0.52225 150(v),158(v),86(v),66(v) 155(g),153(g) 16. BD ( 1) C 6 - C 7 1.98145 -0.67251 143(v),148(g),157(v),155(g) 46(v),77(v),160(g),159(g) 76(v),47(v) 17. BD ( 1) C 6 - H 9 1.98456 -0.52177 148(v),153(v),76(v),96(v) 158(g),155(g) 18. BD ( 1) C 7 - H 8 1.98072 -0.51636 147(v),155(v),46(v),86(v) 148(g),158(g) 19. BD ( 1) N 13 - N 14 1.99548 -1.03409 133(v),37(v),162(g),143(v) 20. BD ( 1) N 14 - N 15 1.99847 -0.97568 161(g),113(v) 21. BD ( 2) N 14 - N 15 1.99619 -0.40499 34(v),163(g),111(v) 22. BD ( 3) N 14 - N 15 1.98482 -0.45268 144(v),164(g),112(v),161(g) 23. CR ( 1) C 1 1.99915 -10.13495 46(v),144(g),148(v),161(v) 24. CR ( 1) C 2 1.99904 -10.07472 97(v),57(v),38(v),158(v) 152(v),160(v),150(v) 25. CR ( 1) C 3 1.99907 -10.06298 67(v),46(v),143(v),47(v) 148(v),153(v),154(v) 26. CR ( 1) C 4 1.99916 -10.06497 77(v),57(v),147(v),155(v) 152(v),157(v) 27. CR ( 1) C 5 1.99915 -10.06189 87(v),67(v),150(v),158(v) 154(v),159(v) 28. CR ( 1) C 6 1.99915 -10.06181 77(v),97(v),148(v),153(v) 160(v),157(v),100(v) 29. CR ( 1) C 7 1.99908 -10.05496 47(v),87(v),147(v),143(v) 155(v),159(v),106(v) 30. CR ( 1) N 13 1.99942 -14.26201 162(v),121(v),36(v) 31. CR ( 1) N 14 1.99964 -14.38336 113(v),133(v),144(v) 32. CR ( 1) N 15 1.99974 -14.26448 161(v),121(v) 33. LP ( 1) N 13 1.78703 -0.44218 162(v),164(v),121(v),160(r) 36(v),143(v),145(v),146(v) 144(g),123(v),116(g) 34. LP ( 2) N 13 1.42496 -0.22962 163(v),122(v),145(v),146(v) 39(v),111(g),115(g) 35. LP ( 1) N 15 1.97128 -0.64021 161(v),121(v),123(v) 36. RY*( 1) C 1 0.00334 0.82178 37. RY*( 2) C 1 0.00166 1.00395 38. RY*( 3) C 1 0.00109 1.08589 39. RY*( 4) C 1 0.00109 1.75461 40. RY*( 5) C 1 0.00064 1.69649 41. RY*( 6) C 1 0.00008 1.22309 42. RY*( 7) C 1 0.00007 1.95088 43. RY*( 8) C 1 0.00004 2.04128 44. RY*( 9) C 1 0.00001 4.14414 45. RY*( 10) C 1 0.00001 2.12068 46. RY*( 1) C 2 0.00514 1.25330 47. RY*( 2) C 2 0.00456 1.01438 48. RY*( 3) C 2 0.00204 0.82073 49. RY*( 4) C 2 0.00068 1.89184 50. RY*( 5) C 2 0.00028 1.12790 51. RY*( 6) C 2 0.00014 2.36249 52. RY*( 7) C 2 0.00012 1.78211 53. RY*( 8) C 2 0.00008 2.28916 54. RY*( 9) C 2 0.00005 3.51822 55. RY*( 10) C 2 0.00001 2.88276 56. RY*( 1) C 3 0.00460 1.24885 57. RY*( 2) C 3 0.00234 0.75513 58. RY*( 3) C 3 0.00062 1.80598 59. RY*( 4) C 3 0.00039 0.83197 60. RY*( 5) C 3 0.00024 1.08987 61. RY*( 6) C 3 0.00008 2.36286 62. RY*( 7) C 3 0.00004 3.32328 63. RY*( 8) C 3 0.00003 2.27964 64. RY*( 9) C 3 0.00000 1.70503 65. RY*( 10) C 3 0.00001 2.97364 66. RY*( 1) C 4 0.00470 1.24278 67. RY*( 2) C 4 0.00272 0.70948 68. RY*( 3) C 4 0.00064 1.86892 69. RY*( 4) C 4 0.00034 0.78276 70. RY*( 5) C 4 0.00022 1.10290 71. RY*( 6) C 4 0.00009 2.31841 72. RY*( 7) C 4 0.00004 3.36259 73. RY*( 8) C 4 0.00001 2.13391 74. RY*( 9) C 4 0.00000 1.67152 75. RY*( 10) C 4 0.00001 3.04429 76. RY*( 1) C 5 0.00461 1.25103 77. RY*( 2) C 5 0.00252 0.71155 78. RY*( 3) C 5 0.00058 1.91905 79. RY*( 4) C 5 0.00038 0.72378 80. RY*( 5) C 5 0.00019 1.07455 81. RY*( 6) C 5 0.00009 2.32482 82. RY*( 7) C 5 0.00004 3.45550 83. RY*( 8) C 5 0.00001 2.19819 84. RY*( 9) C 5 0.00000 1.68764 85. RY*( 10) C 5 0.00001 2.90538 86. RY*( 1) C 6 0.00475 1.25022 87. RY*( 2) C 6 0.00267 0.71167 88. RY*( 3) C 6 0.00059 1.92359 89. RY*( 4) C 6 0.00034 0.73231 90. RY*( 5) C 6 0.00023 1.11652 91. RY*( 6) C 6 0.00009 2.33188 92. RY*( 7) C 6 0.00004 3.48106 93. RY*( 8) C 6 0.00001 2.12708 94. RY*( 9) C 6 0.00000 1.67590 95. RY*( 10) C 6 0.00001 2.94691 96. RY*( 1) C 7 0.00446 1.26480 97. RY*( 2) C 7 0.00267 0.83021 98. RY*( 3) C 7 0.00060 1.74149 99. RY*( 4) C 7 0.00040 0.88903 100. RY*( 5) C 7 0.00022 1.11297 101. RY*( 6) C 7 0.00009 2.31744 102. RY*( 7) C 7 0.00004 3.57802 103. RY*( 8) C 7 0.00003 2.19662 104. RY*( 9) C 7 0.00001 1.73217 105. RY*( 10) C 7 0.00001 2.90551 106. RY*( 1) H 8 0.00093 0.62546 107. RY*( 1) H 9 0.00077 0.56230 108. RY*( 1) H 10 0.00076 0.56162 109. RY*( 1) H 11 0.00076 0.55897 110. RY*( 1) H 12 0.00096 0.55772 111. RY*( 1) N 13 0.00416 0.80422 112. RY*( 2) N 13 0.00395 0.99282 113. RY*( 3) N 13 0.00141 1.14750 114. RY*( 4) N 13 0.00047 1.53677 115. RY*( 5) N 13 0.00037 1.96720 116. RY*( 6) N 13 0.00014 1.99133 117. RY*( 7) N 13 0.00011 2.48002 118. RY*( 8) N 13 0.00001 3.65864 119. RY*( 9) N 13 0.00001 1.85826 120. RY*( 10) N 13 0.00001 2.07841 121. RY*( 1) N 14 0.00898 1.29366 122. RY*( 2) N 14 0.00734 2.03818 123. RY*( 3) N 14 0.00516 1.34803 124. RY*( 4) N 14 0.00158 1.81802 125. RY*( 5) N 14 0.00013 3.22354 126. RY*( 6) N 14 0.00006 1.25037 127. RY*( 7) N 14 0.00007 0.87331 128. RY*( 8) N 14 0.00002 2.61027 129. RY*( 9) N 14 0.00000 1.54966 130. RY*( 10) N 14 0.00000 1.69628 131. RY*( 1) N 15 0.00311 0.77566 132. RY*( 2) N 15 0.00154 0.77526 133. RY*( 3) N 15 0.00081 0.92477 134. RY*( 4) N 15 0.00004 1.31382 135. RY*( 5) N 15 0.00001 3.32903 136. RY*( 6) N 15 0.00000 2.00331 137. RY*( 7) N 15 0.00000 1.73352 138. RY*( 8) N 15 0.00000 1.94279 139. RY*( 9) N 15 0.00000 1.96493 140. RY*( 10) N 15 0.00000 1.79334 141. RY*( 1) H 16 0.00204 0.60637 142. RY*( 1) H 17 0.00204 0.60637 143. BD*( 1) C 1 - C 2 0.02156 0.37408 144. BD*( 1) C 1 - N 13 0.02339 0.26413 145. BD*( 1) C 1 - H 16 0.01811 0.43823 146. BD*( 1) C 1 - H 17 0.01811 0.43823 147. BD*( 1) C 2 - C 3 0.01839 0.53884 148. BD*( 1) C 2 - C 7 0.02035 0.54112 149. BD*( 2) C 2 - C 7 0.34454 0.02734 156(v),151(v),99(g),145(v) 146(v),98(g) 150. BD*( 1) C 3 - C 4 0.01251 0.53787 151. BD*( 2) C 3 - C 4 0.33356 0.02189 156(v),149(v),59(g),69(g) 152. BD*( 1) C 3 - H 12 0.01112 0.45845 153. BD*( 1) C 4 - C 5 0.01348 0.53900 154. BD*( 1) C 4 - H 11 0.01005 0.46857 155. BD*( 1) C 5 - C 6 0.01379 0.54039 156. BD*( 2) C 5 - C 6 0.32594 0.02602 149(v),151(v),89(g),79(g) 157. BD*( 1) C 5 - H 10 0.01047 0.47086 158. BD*( 1) C 6 - C 7 0.01325 0.54680 159. BD*( 1) C 6 - H 9 0.01028 0.47172 160. BD*( 1) C 7 - H 8 0.01296 0.47878 161. BD*( 1) N 13 - N 14 0.02921 0.46397 162. BD*( 1) N 14 - N 15 0.04669 0.42731 163. BD*( 2) N 14 - N 15 0.55862 -0.08449 34(v),131(g),122(g),127(g) 138(g),111(v) 164. BD*( 3) N 14 - N 15 0.21350 -0.03441 162(g),132(g),144(v),126(g) ------------------------------- Total Lewis 67.80844 ( 96.8692%) Valence non-Lewis 2.07986 ( 2.9712%) Rydberg non-Lewis 0.11170 ( 0.1596%) ------------------------------- Total unit 1 70.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C7H7N3\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C7H7N3\\0,1\C\C,1,1.54\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,180.,0\ C,4,1.4245,3,120.,2,0.,0\C,5,1.4245,4,120.,3,0.,0\C,2,1.4245,3,120.,4, 0.,0\H,7,1.09,2,120.,3,180.,0\H,6,1.09,7,120.,2,180.,0\H,5,1.09,4,120. ,3,180.,0\H,4,1.09,5,120.,6,180.,0\H,3,1.09,4,120.,5,180.,0\N,1,1.52,2 ,109.47122063,3,180.,0\N,13,1.275,1,120.,2,180.,0\N,14,1.275,1,147.102 8171,2,180.,0\H,1,1.09,2,109.47122063,3,-60.,0\H,1,1.09,2,109.47122063 ,3,60.,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-435.1050491\RMSD=1.7 72e-09\Dipole=0.7863233,0.,0.7347444\Quadrupole=3.5934523,-0.8009049,- 2.7925474,0.,-4.1230143,0.\PG=CS [SG(C7H5N3),X(H2)]\\@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:23:51 2019.