Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379275/Gau-22071.inp" -scrdir="/scratch/webmo-13362/379275/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22072. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------------------- C5H6N2 4-dimethylaminopyridine Cs --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 5 B10 6 A9 7 D8 0 H 4 B11 5 A10 6 D9 0 C 2 B12 3 A11 4 D10 0 H 13 B13 2 A12 3 D11 0 H 13 B14 2 A13 3 D12 0 H 13 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.45381 B2 1.37875 B3 1.41378 B4 1.38999 B5 1.34021 B6 1.34021 B7 1.41378 B8 1.08331 B9 1.08974 B10 1.08974 B11 1.08331 B12 1.45381 B13 1.0967 B14 1.09149 B15 1.10084 B16 1.0967 B17 1.10084 B18 1.09149 A1 119.72007 A2 122.10055 A3 119.38322 A4 125.09605 A5 115.23689 A6 115.79844 A7 121.5065 A8 115.88713 A9 115.88713 A10 119.11018 A11 119.72007 A12 111.05484 A13 109.10812 A14 112.59248 A15 111.05484 A16 112.59248 A17 109.10812 D1 7.14716 D2 178.89948 D3 0.37014 D4 0.15928 D5 -0.85629 D6 -179.02935 D7 179.63645 D8 -179.63645 D9 -179.51826 D10 173.1124 D11 59.13219 D12 177.65529 D13 -62.16632 D14 -59.13219 D15 62.16632 D16 -177.65529 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.453808 3 6 0 1.197388 0.000000 2.137342 4 6 0 2.438986 0.149008 1.477788 5 6 0 3.610818 0.163906 2.225220 6 7 0 3.676320 0.039114 3.557994 7 6 0 2.497012 -0.112640 4.176342 8 6 0 1.260395 -0.143623 3.542397 9 1 0 0.365943 -0.279422 4.138272 10 1 0 2.538422 -0.221281 5.259859 11 1 0 4.564328 0.281729 1.710958 12 1 0 2.499425 0.250298 0.400922 13 6 0 -1.233186 -0.306187 2.160248 14 1 0 -1.402182 0.399985 2.982146 15 1 0 -2.072842 -0.216610 1.468645 16 1 0 -1.239105 -1.324261 2.578994 17 1 0 0.525107 0.878510 -0.394003 18 1 0 0.474548 -0.898779 -0.422916 19 1 0 -1.030492 0.042194 -0.357303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453808 0.000000 3 C 2.449892 1.378752 0.000000 4 C 2.855646 2.443651 1.413781 0.000000 5 C 4.244582 3.695937 2.420585 1.389988 0.000000 6 N 5.116266 4.236090 2.857426 2.422876 1.340205 7 C 4.867195 3.695937 2.420585 2.711830 2.263608 8 C 3.762685 2.443651 1.413781 2.395270 2.711830 9 H 4.163807 2.723663 2.184743 3.399887 3.792825 10 H 5.844542 4.580238 3.405503 3.801455 3.241518 11 H 4.882605 4.580238 3.405503 2.142209 1.089737 12 H 2.543721 2.723663 2.184743 1.083306 2.137924 13 C 2.506226 1.453808 2.449892 3.762685 4.867195 14 H 3.319533 2.112326 2.762507 4.132874 5.075316 15 H 2.549610 2.084182 3.344919 4.526627 5.746407 16 H 3.152817 2.134266 2.808064 4.112362 5.085425 17 H 1.096702 2.112326 2.762507 2.774654 4.110060 18 H 1.100844 2.134266 2.808064 2.927379 4.240060 19 H 1.091494 2.084182 3.344919 3.926352 5.312814 6 7 8 9 10 6 N 0.000000 7 C 1.340205 0.000000 8 C 2.422876 1.389988 0.000000 9 H 3.375912 2.137924 1.083306 0.000000 10 H 2.063725 1.089737 2.142209 2.445609 0.000000 11 H 2.063725 3.241518 3.801455 4.881923 4.117282 12 H 3.375912 3.792825 3.399887 4.335912 4.881923 13 C 5.116266 4.244582 2.855646 2.543721 4.882605 14 H 5.123768 4.110060 2.774654 2.219119 4.593725 15 H 6.122388 5.312814 3.926352 3.616425 5.969681 16 H 5.194095 4.240060 2.927379 2.469659 4.761651 17 H 5.123768 5.075316 4.132874 4.680562 6.101568 18 H 5.194095 5.085425 4.112362 4.604328 6.083791 19 H 6.122388 5.746407 4.526627 4.718439 6.660261 11 12 13 14 15 11 H 0.000000 12 H 2.445609 0.000000 13 C 5.844542 4.163807 0.000000 14 H 6.101568 4.680562 1.096702 0.000000 15 H 6.660261 4.718439 1.091494 1.766539 0.000000 16 H 6.083791 4.604328 1.100844 1.778243 1.776199 17 H 4.593725 2.219119 3.319533 3.916862 3.379066 18 H 4.761651 2.469659 3.152817 4.099189 3.245390 19 H 5.969681 3.616425 2.549610 3.379066 2.118386 16 17 18 19 16 H 0.000000 17 H 4.099189 0.000000 18 H 3.482686 1.778243 0.000000 19 H 3.245390 1.766539 1.776199 0.000000 Stoichiometry C7H10N2 Framework group CS[SG(CN2),X(C6H10)] Deg. of freedom 27 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 0.022041 2.284233 1.253113 2 7 0 -0.101479 1.557592 0.000000 3 6 0 -0.042962 0.180082 0.000000 4 6 0 -0.013786 -0.570649 1.197635 5 6 0 0.022041 -1.958615 1.131804 6 7 0 0.038928 -2.676170 0.000000 7 6 0 0.022041 -1.958615 -1.131804 8 6 0 -0.013786 -0.570649 -1.197635 9 1 0 -0.016848 -0.088964 -2.167956 10 1 0 0.041744 -2.531426 -2.058641 11 1 0 0.041744 -2.531426 2.058641 12 1 0 -0.016848 -0.088964 2.167956 13 6 0 0.022041 2.284233 -1.253113 14 1 0 -0.764496 1.989884 -1.958431 15 1 0 -0.089783 3.352526 -1.059193 16 1 0 0.995424 2.122941 -1.741343 17 1 0 -0.764496 1.989884 1.958431 18 1 0 0.995424 2.122941 1.741343 19 1 0 -0.089783 3.352526 1.059193 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6005392 1.2175917 0.9211289 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 0.4173511460D+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 **** 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 0.4173511460D+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 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 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 0.3047524880D+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 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 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 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 88 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4648597207 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 155 RedAO= T EigKep= 6.70D-04 NBF= 88 67 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 88 67 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') 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') 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.257305898 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0098 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.36411 -14.30402 -10.23657 -10.22639 -10.22638 Alpha occ. eigenvalues -- -10.20697 -10.20696 -10.18085 -10.18084 -0.95774 Alpha occ. eigenvalues -- -0.91630 -0.78480 -0.75221 -0.72885 -0.67996 Alpha occ. eigenvalues -- -0.61376 -0.58562 -0.53190 -0.49453 -0.47294 Alpha occ. eigenvalues -- -0.46176 -0.44679 -0.43512 -0.41955 -0.41702 Alpha occ. eigenvalues -- -0.40066 -0.38895 -0.38000 -0.34368 -0.30646 Alpha occ. eigenvalues -- -0.24758 -0.23869 -0.20653 Alpha virt. eigenvalues -- 0.00531 0.00763 0.08121 0.10016 0.11938 Alpha virt. eigenvalues -- 0.12529 0.15157 0.15674 0.16299 0.16517 Alpha virt. eigenvalues -- 0.17234 0.17393 0.19111 0.21651 0.24004 Alpha virt. eigenvalues -- 0.24205 0.31877 0.33510 0.33921 0.37378 Alpha virt. eigenvalues -- 0.46960 0.47295 0.48594 0.50713 0.51882 Alpha virt. eigenvalues -- 0.53589 0.55408 0.58350 0.59064 0.59933 Alpha virt. eigenvalues -- 0.61823 0.62497 0.62684 0.65506 0.66463 Alpha virt. eigenvalues -- 0.69697 0.71947 0.72016 0.72965 0.79684 Alpha virt. eigenvalues -- 0.81358 0.82614 0.83701 0.84093 0.85540 Alpha virt. eigenvalues -- 0.86677 0.88062 0.88489 0.90434 0.91660 Alpha virt. eigenvalues -- 0.93540 0.95166 0.96059 0.96914 0.99649 Alpha virt. eigenvalues -- 1.02301 1.06740 1.10855 1.14892 1.16313 Alpha virt. eigenvalues -- 1.22226 1.25235 1.26876 1.33432 1.33651 Alpha virt. eigenvalues -- 1.37662 1.37777 1.44503 1.48440 1.50734 Alpha virt. eigenvalues -- 1.51478 1.54775 1.56941 1.57764 1.71626 Alpha virt. eigenvalues -- 1.79761 1.80408 1.82176 1.87194 1.89805 Alpha virt. eigenvalues -- 1.93962 1.95332 1.97409 2.01873 2.02767 Alpha virt. eigenvalues -- 2.05178 2.10305 2.14659 2.14723 2.19657 Alpha virt. eigenvalues -- 2.20716 2.21132 2.21270 2.25034 2.29151 Alpha virt. eigenvalues -- 2.30029 2.31168 2.39602 2.41675 2.48576 Alpha virt. eigenvalues -- 2.57003 2.57014 2.58902 2.61195 2.63357 Alpha virt. eigenvalues -- 2.71067 2.71402 2.78391 2.78803 2.90322 Alpha virt. eigenvalues -- 2.99685 3.19340 3.39309 4.01792 4.08709 Alpha virt. eigenvalues -- 4.11580 4.15541 4.26104 4.28540 4.33792 Alpha virt. eigenvalues -- 4.36494 4.66926 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.36411 -14.30402 -10.23657 -10.22639 -10.22638 1 1 C 1S 0.00000 0.00000 -0.00016 0.70215 0.70206 2 2S 0.00007 0.00001 -0.00010 0.03531 0.03492 3 2PX -0.00004 0.00000 -0.00002 -0.00001 -0.00004 4 2PY -0.00015 0.00000 -0.00001 -0.00027 -0.00028 5 2PZ -0.00028 0.00001 0.00002 -0.00048 -0.00023 6 3S -0.00030 -0.00006 -0.00057 -0.01086 -0.01033 7 3PX 0.00012 -0.00001 0.00019 -0.00022 0.00009 8 3PY 0.00002 0.00006 -0.00061 -0.00003 0.00076 9 3PZ 0.00027 -0.00002 0.00040 0.00029 -0.00022 10 4XX -0.00003 0.00000 0.00004 -0.00630 -0.00656 11 4YY 0.00004 0.00000 0.00012 -0.00636 -0.00644 12 4ZZ 0.00015 0.00001 -0.00003 -0.00636 -0.00639 13 4XY 0.00001 0.00000 0.00001 0.00001 -0.00001 14 4XZ 0.00002 0.00000 -0.00001 0.00000 0.00001 15 4YZ 0.00013 0.00000 0.00015 0.00006 0.00001 16 2 N 1S 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0.00000 -0.00177 37 3PX 0.00005 0.00002 -0.00033 0.00000 0.00003 38 3PY 0.00071 -0.00050 0.00893 0.00000 0.00192 39 3PZ 0.00000 0.00000 0.00000 0.00411 0.00000 40 4XX -0.00001 -0.00001 -0.00943 0.00000 -0.00005 41 4YY 0.00017 -0.00003 -0.00851 0.00000 0.00020 42 4ZZ 0.00006 -0.00004 -0.00906 0.00000 -0.00003 43 4XY -0.00001 0.00000 -0.00004 0.00000 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00000 46 4 C 1S 0.00000 0.00000 0.00406 0.00002 -0.00003 47 2S 0.00003 0.00006 -0.00042 0.00021 -0.00008 48 2PX 0.00000 0.00000 0.00001 -0.00001 -0.00001 49 2PY 0.00001 0.00003 -0.00003 -0.00014 -0.00007 50 2PZ 0.00001 0.00004 0.00028 0.00000 0.00000 51 3S 0.00051 -0.00086 0.00896 -0.00341 0.00055 52 3PX -0.00001 -0.00001 0.00000 0.00008 -0.00001 53 3PY -0.00040 0.00054 -0.00150 -0.00006 0.00095 54 3PZ -0.00036 0.00004 -0.00473 0.00173 -0.00098 55 4XX -0.00001 -0.00001 -0.00027 0.00004 -0.00006 56 4YY -0.00007 -0.00005 -0.00037 -0.00009 -0.00007 57 4ZZ -0.00001 -0.00001 -0.00036 -0.00001 0.00005 58 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 59 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 60 4YZ 0.00004 -0.00007 0.00016 0.00005 -0.00002 61 5 C 1S 0.00000 0.00003 -0.00002 -0.00005 -0.00004 62 2S 0.00000 0.00037 -0.00007 -0.00014 -0.00010 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 64 2PY -0.00001 -0.00010 -0.00012 0.00005 -0.00002 65 2PZ 0.00001 -0.00015 0.00006 0.00004 0.00000 66 3S -0.00042 0.00028 -0.00355 0.00130 0.00084 67 3PX 0.00001 -0.00002 0.00003 -0.00005 -0.00004 68 3PY -0.00016 0.00086 -0.00104 0.00054 0.00059 69 3PZ 0.00005 0.00026 0.00097 -0.00092 0.00016 70 4XX 0.00000 -0.00003 -0.00004 -0.00005 -0.00005 71 4YY 0.00001 -0.00003 0.00002 0.00005 0.00003 72 4ZZ 0.00000 -0.00026 0.00002 -0.00001 -0.00001 73 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00001 -0.00015 -0.00002 0.00000 0.00001 76 6 N 1S 0.00000 0.99274 -0.00006 0.00000 0.00000 77 2S -0.00001 0.03464 -0.00024 0.00000 0.00000 78 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00155 -0.00004 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 81 3S 0.00011 0.00390 0.00238 0.00000 0.00019 82 3PX 0.00000 0.00002 -0.00003 0.00000 0.00002 83 3PY 0.00006 -0.00066 0.00090 0.00000 -0.00015 84 3PZ 0.00000 0.00000 0.00000 -0.00027 0.00000 85 4XX 0.00000 -0.00818 -0.00014 0.00000 -0.00001 86 4YY 0.00000 -0.00809 -0.00011 0.00000 -0.00003 87 4ZZ -0.00001 -0.00789 -0.00009 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 91 7 C 1S 0.00000 0.00003 -0.00002 0.00005 -0.00004 92 2S 0.00000 0.00037 -0.00007 0.00014 -0.00010 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 94 2PY -0.00001 -0.00010 -0.00012 -0.00005 -0.00002 95 2PZ -0.00001 0.00015 -0.00006 0.00004 0.00000 96 3S -0.00042 0.00028 -0.00355 -0.00130 0.00084 97 3PX 0.00001 -0.00002 0.00003 0.00005 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0.00001 0.00005 118 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 120 4YZ -0.00004 0.00007 -0.00016 0.00005 0.00002 121 9 H 1S 0.00003 0.00002 0.00012 -0.00001 -0.00002 122 2S 0.00018 -0.00004 0.00103 0.00045 0.00029 123 10 H 1S 0.00001 0.00001 0.00000 -0.00004 -0.00003 124 2S -0.00001 0.00000 -0.00003 -0.00031 0.00006 125 11 H 1S 0.00001 0.00001 0.00000 0.00004 -0.00003 126 2S -0.00001 0.00000 -0.00003 0.00031 0.00006 127 12 H 1S 0.00003 0.00002 0.00012 0.00001 -0.00002 128 2S 0.00018 -0.00004 0.00103 -0.00045 0.00029 129 13 C 1S 0.00000 0.00000 -0.00016 -0.70215 0.70206 130 2S 0.00007 0.00001 -0.00010 -0.03531 0.03492 131 2PX -0.00004 0.00000 -0.00002 0.00001 -0.00004 132 2PY -0.00015 0.00000 -0.00001 0.00027 -0.00028 133 2PZ 0.00028 -0.00001 -0.00002 -0.00048 0.00023 134 3S -0.00030 -0.00006 -0.00057 0.01086 -0.01033 135 3PX 0.00012 -0.00001 0.00019 0.00022 0.00009 136 3PY 0.00002 0.00006 -0.00061 0.00003 0.00076 137 3PZ -0.00027 0.00002 -0.00040 0.00029 0.00022 138 4XX -0.00003 0.00000 0.00004 0.00630 -0.00656 139 4YY 0.00004 0.00000 0.00012 0.00636 -0.00644 140 4ZZ 0.00015 0.00001 -0.00003 0.00636 -0.00639 141 4XY 0.00001 0.00000 0.00001 -0.00001 -0.00001 142 4XZ -0.00002 0.00000 0.00001 0.00000 -0.00001 143 4YZ -0.00013 0.00000 -0.00015 0.00006 -0.00001 144 14 H 1S 0.00000 0.00001 -0.00004 0.00007 0.00003 145 2S -0.00008 0.00001 -0.00002 -0.00179 0.00198 146 15 H 1S -0.00001 0.00000 0.00009 0.00003 -0.00016 147 2S 0.00003 -0.00002 0.00032 -0.00204 0.00138 148 16 H 1S -0.00001 0.00001 -0.00007 0.00002 -0.00001 149 2S -0.00014 0.00002 -0.00007 -0.00203 0.00189 150 17 H 1S 0.00000 0.00001 -0.00004 -0.00007 0.00003 151 2S -0.00008 0.00001 -0.00002 0.00179 0.00198 152 18 H 1S -0.00001 0.00001 -0.00007 -0.00002 -0.00001 153 2S -0.00014 0.00002 -0.00007 0.00203 0.00189 154 19 H 1S -0.00001 0.00000 0.00009 -0.00003 -0.00016 155 2S 0.00003 -0.00002 0.00032 0.00204 0.00138 6 7 8 9 10 O O O O O Eigenvalues -- -10.20697 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0.000020 0.000000 0.000000 -0.000001 16 H 0.000024 0.004582 0.000587 0.000000 0.000000 0.000001 17 H 0.000002 -0.000168 -0.000003 0.000000 -0.000002 0.000361 18 H -0.000002 0.000077 0.000001 0.000000 0.000000 0.000587 19 H 0.000002 -0.000137 -0.000001 0.000000 0.000000 0.000020 13 14 15 16 17 18 1 C -0.059076 0.003950 -0.006740 0.002021 0.375246 0.369932 2 N 0.323569 -0.041449 -0.031689 -0.047841 -0.041449 -0.047841 3 C -0.039311 -0.006336 0.003537 -0.003238 -0.006336 -0.003238 4 C 0.006029 -0.000168 -0.000137 0.000077 0.004584 0.004582 5 C -0.000094 0.000002 0.000002 -0.000002 0.000219 0.000024 6 N 0.000007 -0.000004 0.000000 -0.000004 -0.000004 -0.000004 7 C -0.000020 0.000219 -0.000005 0.000024 0.000002 -0.000002 8 C -0.010210 0.004584 0.000424 0.004582 -0.000168 0.000077 9 H 0.007639 0.000361 0.000020 0.000587 -0.000003 0.000001 10 H -0.000008 -0.000002 0.000000 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 -0.000002 0.000000 12 H -0.000047 -0.000003 -0.000001 0.000001 0.000361 0.000587 13 C 4.965292 0.375246 0.375232 0.369932 0.003950 0.002021 14 H 0.375246 0.571578 -0.025536 -0.049953 0.000104 -0.000388 15 H 0.375232 -0.025536 0.551895 -0.031808 0.000366 -0.000135 16 H 0.369932 -0.049953 -0.031808 0.595964 -0.000388 0.001355 17 H 0.003950 0.000104 0.000366 -0.000388 0.571578 -0.049953 18 H 0.002021 -0.000388 -0.000135 0.001355 -0.049953 0.595964 19 H -0.006740 0.000366 0.006812 -0.000135 -0.025536 -0.031808 19 1 C 0.375232 2 N -0.031689 3 C 0.003537 4 C 0.000424 5 C -0.000005 6 N 0.000000 7 C 0.000002 8 C -0.000137 9 H -0.000001 10 H 0.000000 11 H 0.000000 12 H 0.000020 13 C -0.006740 14 H 0.000366 15 H 0.006812 16 H -0.000135 17 H -0.025536 18 H -0.031808 19 H 0.551895 Mulliken charges: 1 1 C -0.313413 2 N -0.467959 3 C 0.390184 4 C -0.204074 5 C 0.030400 6 N -0.427747 7 C 0.030400 8 C -0.204074 9 H 0.125039 10 H 0.130789 11 H 0.130789 12 H 0.125039 13 C -0.313413 14 H 0.167430 15 H 0.157763 16 H 0.158826 17 H 0.167430 18 H 0.158826 19 H 0.157763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.170606 2 N -0.467959 3 C 0.390184 4 C -0.079035 5 C 0.161190 6 N -0.427747 7 C 0.161190 8 C -0.079035 13 C 0.170606 Electronic spatial extent (au): = 1264.7524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0789 Y= 4.5368 Z= 0.0000 Tot= 4.5375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3591 YY= -57.0998 ZZ= -47.4335 XY= 0.2659 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7283 YY= -3.4690 ZZ= 6.1973 XY= 0.2659 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4096 YYY= 55.5908 ZZZ= 0.0000 XYY= -0.6614 XXY= 3.1378 XXZ= 0.0000 XZZ= -0.5729 YZZ= -1.5300 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.2760 YYYY= -1233.7380 ZZZZ= -438.9542 XXXY= 4.0565 XXXZ= 0.0000 YYYX= 2.3337 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -213.9111 XXZZ= -91.1260 YYZZ= -243.6568 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4838 N-N= 4.314648597207D+02 E-N=-1.748997068875D+03 KE= 3.785516738593D+02 Symmetry A' KE= 2.559379223386D+02 Symmetry A" KE= 1.226137515207D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.364111 21.957311 2 O -14.304016 21.960793 3 O -10.236574 15.883016 4 O -10.226395 15.883936 5 O -10.226384 15.882441 6 O -10.206972 15.881376 7 O -10.206965 15.880127 8 O -10.180846 15.879100 9 O -10.180845 15.879919 10 O -0.957737 1.799187 11 O -0.916303 1.846702 12 O -0.784802 1.710991 13 O -0.752211 1.520380 14 O -0.728849 1.532410 15 O -0.679962 1.582245 16 O -0.613764 1.557595 17 O -0.585617 1.538495 18 O -0.531897 1.162498 19 O -0.494530 1.421136 20 O -0.472940 1.016865 21 O -0.461759 1.360110 22 O -0.446789 1.227197 23 O -0.435123 1.590745 24 O -0.419553 1.180896 25 O -0.417015 1.033802 26 O -0.400661 1.397575 27 O -0.388946 1.211309 28 O -0.380002 1.068575 29 O -0.343684 1.475080 30 O -0.306465 1.357525 31 O -0.247575 1.139110 32 O -0.238695 1.886518 33 O -0.206528 1.570872 34 V 0.005306 1.373010 35 V 0.007626 1.657259 36 V 0.081206 0.978897 37 V 0.100160 1.177730 38 V 0.119380 1.031445 39 V 0.125288 1.057050 40 V 0.151572 1.212465 41 V 0.156744 1.375810 42 V 0.162992 1.074398 43 V 0.165165 1.585530 44 V 0.172340 1.049428 45 V 0.173926 1.619235 46 V 0.191110 1.248567 47 V 0.216514 1.247257 48 V 0.240039 1.866507 49 V 0.242048 1.431341 50 V 0.318770 1.907462 51 V 0.335101 1.611270 52 V 0.339206 1.986638 53 V 0.373784 2.207335 54 V 0.469601 1.691519 55 V 0.472950 2.028454 56 V 0.485938 1.769447 57 V 0.507129 2.386981 58 V 0.518818 1.995297 59 V 0.535890 2.017630 60 V 0.554076 1.864504 61 V 0.583504 2.324693 62 V 0.590642 2.285563 63 V 0.599330 2.247641 64 V 0.618232 2.088276 65 V 0.624965 2.182607 66 V 0.626845 1.840637 67 V 0.655064 1.985196 68 V 0.664626 3.086883 69 V 0.696975 2.114991 70 V 0.719467 3.011795 71 V 0.720165 2.227476 72 V 0.729654 2.193385 73 V 0.796842 2.490047 74 V 0.813576 2.935934 75 V 0.826139 2.695973 76 V 0.837014 2.723768 77 V 0.840931 2.537021 78 V 0.855400 2.549771 79 V 0.866773 2.580018 80 V 0.880621 2.707617 81 V 0.884888 2.137213 82 V 0.904336 2.319614 83 V 0.916596 2.612808 84 V 0.935397 2.661162 85 V 0.951663 2.529207 86 V 0.960594 2.582811 87 V 0.969142 2.467371 88 V 0.996494 2.694489 89 V 1.023012 2.322451 90 V 1.067402 2.701596 91 V 1.108552 2.209612 92 V 1.148922 2.744252 93 V 1.163135 2.319281 94 V 1.222261 2.384774 95 V 1.252351 2.385215 96 V 1.268763 2.608437 97 V 1.334320 2.511268 98 V 1.336505 2.519690 99 V 1.376625 2.511322 100 V 1.377767 2.489298 101 V 1.445027 2.605004 102 V 1.484400 2.666615 103 V 1.507337 2.650355 104 V 1.514776 2.666677 105 V 1.547747 2.736841 106 V 1.569405 2.791326 107 V 1.577643 2.645151 108 V 1.716259 2.832212 109 V 1.797613 3.196194 110 V 1.804083 3.162385 111 V 1.821763 3.097956 112 V 1.871941 3.054451 113 V 1.898049 3.471805 114 V 1.939616 3.167140 115 V 1.953316 3.630006 116 V 1.974091 3.691385 117 V 2.018728 3.475814 118 V 2.027667 3.676422 119 V 2.051779 3.610198 120 V 2.103054 3.406430 121 V 2.146587 3.386209 122 V 2.147235 3.529761 123 V 2.196568 3.690622 124 V 2.207161 3.747361 125 V 2.211322 3.668264 126 V 2.212702 3.536014 127 V 2.250340 3.583058 128 V 2.291512 3.591339 129 V 2.300288 3.698086 130 V 2.311675 3.640955 131 V 2.396025 3.622851 132 V 2.416754 3.748364 133 V 2.485764 4.011692 134 V 2.570035 3.930462 135 V 2.570141 4.179011 136 V 2.589016 4.154538 137 V 2.611948 4.356325 138 V 2.633567 4.232399 139 V 2.710673 3.998355 140 V 2.714022 4.436268 141 V 2.783906 4.633712 142 V 2.788033 4.617614 143 V 2.903220 4.767387 144 V 2.996850 4.833357 145 V 3.193403 5.089148 146 V 3.393088 5.337440 147 V 4.017916 10.345540 148 V 4.087086 10.320708 149 V 4.115803 10.200619 150 V 4.155407 10.429358 151 V 4.261038 10.236036 152 V 4.285400 10.167559 153 V 4.337924 10.162979 154 V 4.364935 10.356416 155 V 4.669257 10.252254 Total kinetic energy from orbitals= 3.785516738593D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379275/Gau-22072.EIn" output file "/scratch/webmo-13362/379275/Gau-22072.EOu" message file "/scratch/webmo-13362/379275/Gau-22072.EMs" fchk file "/scratch/webmo-13362/379275/Gau-22072.EFC" mat. el file "/scratch/webmo-13362/379275/Gau-22072.EUF" Writing Wrt12E file "/scratch/webmo-13362/379275/Gau-22072.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 12090 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C5H6N2 4-dimethylaminopyridine Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22635 2 C 1 s Val( 2s) 1.08715 -0.20228 3 C 1 s Ryd( 3s) 0.00093 1.20527 4 C 1 s Ryd( 4s) 0.00003 4.22885 5 C 1 px Val( 2p) 1.24032 -0.10550 6 C 1 px Ryd( 3p) 0.00069 0.61239 7 C 1 py Val( 2p) 1.14904 -0.09585 8 C 1 py Ryd( 3p) 0.00289 0.73400 9 C 1 pz Val( 2p) 0.98329 -0.06798 10 C 1 pz Ryd( 3p) 0.00205 0.53960 11 C 1 dxy Ryd( 3d) 0.00042 1.82444 12 C 1 dxz Ryd( 3d) 0.00193 2.11418 13 C 1 dyz Ryd( 3d) 0.00094 2.09849 14 C 1 dx2y2 Ryd( 3d) 0.00148 2.16979 15 C 1 dz2 Ryd( 3d) 0.00079 2.07912 16 N 2 s Cor( 1s) 2.00000 -14.36407 17 N 2 s Val( 2s) 1.17634 -0.38863 18 N 2 s Ryd( 3s) 0.00065 1.87592 19 N 2 s Ryd( 4s) 0.00001 3.76806 20 N 2 px Val( 2p) 1.71394 -0.23639 21 N 2 px Ryd( 3p) 0.00488 0.89541 22 N 2 py Val( 2p) 1.27580 -0.19181 23 N 2 py Ryd( 3p) 0.00082 1.12875 24 N 2 pz Val( 2p) 1.26044 -0.19556 25 N 2 pz Ryd( 3p) 0.00129 1.43136 26 N 2 dxy Ryd( 3d) 0.00047 1.92485 27 N 2 dxz Ryd( 3d) 0.00039 1.91583 28 N 2 dyz Ryd( 3d) 0.00070 2.38091 29 N 2 dx2y2 Ryd( 3d) 0.00116 2.34745 30 N 2 dz2 Ryd( 3d) 0.00090 2.31100 31 C 3 s Cor( 1s) 2.00000 -10.23654 32 C 3 s Val( 2s) 0.83320 -0.04490 33 C 3 s Ryd( 3s) 0.00109 0.99362 34 C 3 s Ryd( 4s) 0.00010 4.15203 35 C 3 px Val( 2p) 0.94654 -0.10370 36 C 3 px Ryd( 3p) 0.00079 0.67064 37 C 3 py Val( 2p) 0.89962 0.03095 38 C 3 py Ryd( 3p) 0.00412 1.09790 39 C 3 pz Val( 2p) 1.10135 -0.01768 40 C 3 pz Ryd( 3p) 0.00631 1.05682 41 C 3 dxy Ryd( 3d) 0.00174 1.98137 42 C 3 dxz Ryd( 3d) 0.00061 1.91755 43 C 3 dyz Ryd( 3d) 0.00085 2.54210 44 C 3 dx2y2 Ryd( 3d) 0.00078 2.39280 45 C 3 dz2 Ryd( 3d) 0.00088 2.38314 46 C 4 s Cor( 1s) 2.00000 -10.18082 47 C 4 s Val( 2s) 0.96649 -0.08881 48 C 4 s Ryd( 3s) 0.00060 1.13799 49 C 4 s Ryd( 4s) 0.00007 4.16974 50 C 4 px Val( 2p) 1.09604 -0.10456 51 C 4 px Ryd( 3p) 0.00100 0.63976 52 C 4 py Val( 2p) 1.10870 -0.01467 53 C 4 py Ryd( 3p) 0.00320 0.92059 54 C 4 pz Val( 2p) 1.15590 -0.02698 55 C 4 pz Ryd( 3p) 0.00320 1.06036 56 C 4 dxy Ryd( 3d) 0.00040 1.91647 57 C 4 dxz Ryd( 3d) 0.00035 1.84081 58 C 4 dyz Ryd( 3d) 0.00095 2.37719 59 C 4 dx2y2 Ryd( 3d) 0.00068 2.36122 60 C 4 dz2 Ryd( 3d) 0.00088 2.34295 61 C 5 s Cor( 1s) 2.00000 -10.20694 62 C 5 s Val( 2s) 0.93299 -0.08384 63 C 5 s Ryd( 3s) 0.00135 1.14455 64 C 5 s Ryd( 4s) 0.00012 3.92708 65 C 5 px Val( 2p) 0.92934 -0.09396 66 C 5 px Ryd( 3p) 0.00078 0.61213 67 C 5 py Val( 2p) 1.03908 0.02497 68 C 5 py Ryd( 3p) 0.00877 0.72789 69 C 5 pz Val( 2p) 1.04510 -0.00372 70 C 5 pz Ryd( 3p) 0.00740 0.97027 71 C 5 dxy Ryd( 3d) 0.00078 1.94681 72 C 5 dxz Ryd( 3d) 0.00073 1.89768 73 C 5 dyz Ryd( 3d) 0.00161 2.42540 74 C 5 dx2y2 Ryd( 3d) 0.00072 2.36853 75 C 5 dz2 Ryd( 3d) 0.00155 2.29331 76 N 6 s Cor( 1s) 2.00000 -14.30399 77 N 6 s Val( 2s) 1.38613 -0.35535 78 N 6 s Ryd( 3s) 0.00066 1.82647 79 N 6 s Ryd( 4s) 0.00001 3.89482 80 N 6 px Val( 2p) 1.20168 -0.14733 81 N 6 px Ryd( 3p) 0.00068 0.85615 82 N 6 py Val( 2p) 1.67796 -0.17472 83 N 6 py Ryd( 3p) 0.00598 0.90441 84 N 6 pz Val( 2p) 1.20357 -0.09171 85 N 6 pz Ryd( 3p) 0.00374 1.16925 86 N 6 dxy Ryd( 3d) 0.00244 1.87576 87 N 6 dxz Ryd( 3d) 0.00038 1.95742 88 N 6 dyz Ryd( 3d) 0.00287 2.58557 89 N 6 dx2y2 Ryd( 3d) 0.00282 2.06027 90 N 6 dz2 Ryd( 3d) 0.00111 2.34542 91 C 7 s Cor( 1s) 2.00000 -10.20694 92 C 7 s Val( 2s) 0.93299 -0.08384 93 C 7 s Ryd( 3s) 0.00135 1.14455 94 C 7 s Ryd( 4s) 0.00012 3.92708 95 C 7 px Val( 2p) 0.92934 -0.09396 96 C 7 px Ryd( 3p) 0.00078 0.61213 97 C 7 py Val( 2p) 1.03908 0.02497 98 C 7 py Ryd( 3p) 0.00877 0.72789 99 C 7 pz Val( 2p) 1.04510 -0.00372 100 C 7 pz Ryd( 3p) 0.00740 0.97027 101 C 7 dxy Ryd( 3d) 0.00078 1.94681 102 C 7 dxz Ryd( 3d) 0.00073 1.89768 103 C 7 dyz Ryd( 3d) 0.00161 2.42540 104 C 7 dx2y2 Ryd( 3d) 0.00072 2.36853 105 C 7 dz2 Ryd( 3d) 0.00155 2.29331 106 C 8 s Cor( 1s) 2.00000 -10.18082 107 C 8 s Val( 2s) 0.96649 -0.08881 108 C 8 s Ryd( 3s) 0.00060 1.13799 109 C 8 s Ryd( 4s) 0.00007 4.16974 110 C 8 px Val( 2p) 1.09604 -0.10456 111 C 8 px Ryd( 3p) 0.00100 0.63976 112 C 8 py Val( 2p) 1.10870 -0.01467 113 C 8 py Ryd( 3p) 0.00320 0.92059 114 C 8 pz Val( 2p) 1.15590 -0.02698 115 C 8 pz Ryd( 3p) 0.00320 1.06036 116 C 8 dxy Ryd( 3d) 0.00040 1.91647 117 C 8 dxz Ryd( 3d) 0.00035 1.84081 118 C 8 dyz Ryd( 3d) 0.00095 2.37719 119 C 8 dx2y2 Ryd( 3d) 0.00068 2.36122 120 C 8 dz2 Ryd( 3d) 0.00088 2.34295 121 H 9 s Val( 1s) 0.76111 0.10654 122 H 9 s Ryd( 2s) 0.00102 0.64799 123 H 10 s Val( 1s) 0.77845 0.11202 124 H 10 s Ryd( 2s) 0.00110 0.59599 125 H 11 s Val( 1s) 0.77845 0.11202 126 H 11 s Ryd( 2s) 0.00110 0.59599 127 H 12 s Val( 1s) 0.76111 0.10654 128 H 12 s Ryd( 2s) 0.00102 0.64799 129 C 13 s Cor( 1s) 1.99999 -10.22635 130 C 13 s Val( 2s) 1.08715 -0.20228 131 C 13 s Ryd( 3s) 0.00093 1.20527 132 C 13 s Ryd( 4s) 0.00003 4.22885 133 C 13 px Val( 2p) 1.24032 -0.10550 134 C 13 px Ryd( 3p) 0.00069 0.61239 135 C 13 py Val( 2p) 1.14904 -0.09585 136 C 13 py Ryd( 3p) 0.00289 0.73400 137 C 13 pz Val( 2p) 0.98329 -0.06798 138 C 13 pz Ryd( 3p) 0.00205 0.53960 139 C 13 dxy Ryd( 3d) 0.00042 1.82444 140 C 13 dxz Ryd( 3d) 0.00193 2.11418 141 C 13 dyz Ryd( 3d) 0.00094 2.09849 142 C 13 dx2y2 Ryd( 3d) 0.00148 2.16979 143 C 13 dz2 Ryd( 3d) 0.00079 2.07912 144 H 14 s Val( 1s) 0.76851 0.07961 145 H 14 s Ryd( 2s) 0.00150 0.67260 146 H 15 s Val( 1s) 0.76457 0.07934 147 H 15 s Ryd( 2s) 0.00057 0.64665 148 H 16 s Val( 1s) 0.77730 0.07522 149 H 16 s Ryd( 2s) 0.00223 0.65094 150 H 17 s Val( 1s) 0.76851 0.07961 151 H 17 s Ryd( 2s) 0.00150 0.67260 152 H 18 s Val( 1s) 0.77730 0.07522 153 H 18 s Ryd( 2s) 0.00223 0.65094 154 H 19 s Val( 1s) 0.76457 0.07934 155 H 19 s Ryd( 2s) 0.00057 0.64665 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.47196 1.99999 4.45981 0.01215 6.47196 N 2 -0.43779 2.00000 5.42652 0.01127 7.43779 C 3 0.20203 2.00000 3.78070 0.01728 5.79797 C 4 -0.33848 2.00000 4.32713 0.01135 6.33848 C 5 0.02968 2.00000 3.94652 0.02381 5.97032 N 6 -0.49002 2.00000 5.46934 0.02068 7.49002 C 7 0.02968 2.00000 3.94652 0.02381 5.97032 C 8 -0.33848 2.00000 4.32713 0.01135 6.33848 H 9 0.23787 0.00000 0.76111 0.00102 0.76213 H 10 0.22045 0.00000 0.77845 0.00110 0.77955 H 11 0.22045 0.00000 0.77845 0.00110 0.77955 H 12 0.23787 0.00000 0.76111 0.00102 0.76213 C 13 -0.47196 1.99999 4.45981 0.01215 6.47196 H 14 0.22999 0.00000 0.76851 0.00150 0.77001 H 15 0.23486 0.00000 0.76457 0.00057 0.76514 H 16 0.22048 0.00000 0.77730 0.00223 0.77952 H 17 0.22999 0.00000 0.76851 0.00150 0.77001 H 18 0.22048 0.00000 0.77730 0.00223 0.77952 H 19 0.23486 0.00000 0.76457 0.00057 0.76514 ==================================================================== * Total * 0.00000 17.99997 47.84336 0.15667 66.00000 Natural Population --------------------------------------------------------- Core 17.99997 ( 99.9998% of 18) Valence 47.84336 ( 99.6737% of 48) Natural Minimal Basis 65.84333 ( 99.7626% of 66) Natural Rydberg Basis 0.15667 ( 0.2374% of 66) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.09)2p( 3.37)3p( 0.01)3d( 0.01) N 2 [core]2s( 1.18)2p( 4.25)3p( 0.01) C 3 [core]2s( 0.83)2p( 2.95)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.36)3p( 0.01) C 5 [core]2s( 0.93)2p( 3.01)3p( 0.02)3d( 0.01) N 6 [core]2s( 1.39)2p( 4.08)3p( 0.01)3d( 0.01) C 7 [core]2s( 0.93)2p( 3.01)3p( 0.02)3d( 0.01) C 8 [core]2s( 0.97)2p( 3.36)3p( 0.01) H 9 1s( 0.76) H 10 1s( 0.78) H 11 1s( 0.78) H 12 1s( 0.76) C 13 [core]2s( 1.09)2p( 3.37)3p( 0.01)3d( 0.01) H 14 1s( 0.77) H 15 1s( 0.76) H 16 1s( 0.78) H 17 1s( 0.77) H 18 1s( 0.78) H 19 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 62.98500 3.01500 9 20 0 4 3 3 2 2 1.78 62.98500 3.01500 9 20 0 4 3 3 3 2 1.77 62.98500 3.01500 9 20 0 4 3 3 4 2 1.72 63.28666 2.71334 9 20 0 4 2 3 5 2 1.71 63.90102 2.09898 9 21 0 3 1 3 6 2 1.61 64.41706 1.58294 9 22 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99997 (100.000% of 18) Valence Lewis 46.41709 ( 96.702% of 48) ================== ============================= Total Lewis 64.41706 ( 97.602% of 66) ----------------------------------------------------- Valence non-Lewis 1.48394 ( 2.248% of 66) Rydberg non-Lewis 0.09900 ( 0.150% of 66) ================== ============================= Total non-Lewis 1.58294 ( 2.398% of 66) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) N 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.72123) LP ( 1) N 2 s( 1.15%)p85.97( 98.84%)d 0.01( 0.01%) 0.0000 0.1072 0.0006 -0.0003 -0.9932 0.0073 0.0440 -0.0009 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0061 0.0036 11. (1.92451) LP ( 1) N 6 s( 30.96%)p 2.23( 68.92%)d 0.00( 0.13%) 0.0000 0.5563 0.0122 0.0000 0.0224 -0.0007 -0.8294 0.0263 0.0000 0.0000 0.0016 0.0000 0.0000 0.0303 0.0187 12. (1.98856) BD ( 1) C 1- N 2 ( 37.85%) 0.6153* C 1 s( 24.44%)p 3.09( 75.42%)d 0.01( 0.14%) 0.0000 0.4936 -0.0264 -0.0020 -0.0625 -0.0090 -0.4456 -0.0063 -0.7419 -0.0349 0.0023 0.0043 0.0269 -0.0088 0.0235 ( 62.15%) 0.7883* N 2 s( 31.51%)p 2.17( 68.44%)d 0.00( 0.05%) 0.0000 0.5613 0.0009 -0.0001 0.0794 -0.0025 0.4221 0.0095 0.7070 -0.0024 0.0035 0.0066 0.0122 -0.0092 0.0149 13. (1.99058) BD ( 1) C 1- H 17 ( 61.87%) 0.7866* C 1 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.09%) 0.0000 0.5024 0.0064 0.0003 -0.6254 0.0026 -0.2545 0.0186 0.5389 0.0008 0.0107 -0.0237 -0.0095 0.0108 0.0015 ( 38.13%) 0.6175* H 17 s(100.00%) 1.0000 0.0035 14. (1.99258) BD ( 1) C 1- H 18 ( 61.66%) 0.7852* C 1 s( 25.35%)p 2.94( 74.56%)d 0.00( 0.09%) 0.0000 0.5035 0.0078 0.0002 0.7721 -0.0034 -0.1470 0.0159 0.3571 0.0049 -0.0069 0.0196 -0.0040 0.0193 -0.0076 ( 38.34%) 0.6192* H 18 s(100.00%) 1.0000 0.0058 15. (1.99071) BD ( 1) C 1- H 19 ( 61.74%) 0.7858* C 1 s( 25.02%)p 2.99( 74.89%)d 0.00( 0.09%) 0.0000 0.5002 0.0006 0.0009 -0.0872 0.0010 0.8442 -0.0082 -0.1682 0.0168 -0.0056 0.0010 -0.0121 -0.0240 -0.0125 ( 38.26%) 0.6185* H 19 s(100.00%) 1.0000 0.0005 16. (1.98597) BD ( 1) N 2- C 3 ( 61.14%) 0.7819* N 2 s( 35.74%)p 1.80( 64.19%)d 0.00( 0.07%) 0.0000 0.5978 -0.0033 0.0005 0.0292 -0.0031 -0.8006 -0.0048 0.0000 0.0000 -0.0054 0.0000 0.0000 -0.0254 -0.0078 ( 38.86%) 0.6234* C 3 s( 30.21%)p 2.31( 69.69%)d 0.00( 0.10%) 0.0000 0.5492 -0.0227 -0.0015 -0.0312 -0.0054 0.8339 0.0223 0.0000 0.0000 -0.0019 0.0000 0.0000 -0.0281 -0.0136 17. (1.98856) BD ( 1) N 2- C 13 ( 62.15%) 0.7883* N 2 s( 31.51%)p 2.17( 68.44%)d 0.00( 0.05%) 0.0000 0.5613 0.0009 -0.0001 0.0794 -0.0025 0.4221 0.0095 -0.7070 0.0024 0.0035 -0.0066 -0.0122 -0.0092 0.0149 ( 37.85%) 0.6153* C 13 s( 24.44%)p 3.09( 75.42%)d 0.01( 0.14%) 0.0000 0.4936 -0.0264 -0.0020 -0.0625 -0.0090 -0.4456 -0.0063 0.7419 0.0349 0.0023 -0.0043 -0.0269 -0.0088 0.0235 18. (1.97410) BD ( 1) C 3- C 4 ( 51.32%) 0.7164* C 3 s( 34.84%)p 1.87( 65.11%)d 0.00( 0.05%) 0.0000 0.5902 0.0066 0.0004 0.0126 -0.0008 -0.3884 0.0170 0.7070 -0.0020 -0.0005 0.0006 -0.0145 -0.0060 0.0153 ( 48.68%) 0.6977* C 4 s( 34.23%)p 1.92( 65.70%)d 0.00( 0.07%) 0.0000 0.5850 -0.0053 -0.0027 -0.0187 -0.0011 0.4601 0.0206 -0.6667 0.0012 -0.0007 0.0009 -0.0187 -0.0101 0.0163 19. (1.97410) BD ( 1) C 3- C 8 ( 51.32%) 0.7164* C 3 s( 34.84%)p 1.87( 65.11%)d 0.00( 0.05%) 0.0000 0.5902 0.0066 0.0004 0.0133 -0.0008 -0.3884 0.0170 -0.7070 0.0020 -0.0005 -0.0005 0.0145 -0.0060 0.0153 ( 48.68%) 0.6977* C 8 s( 34.23%)p 1.92( 65.70%)d 0.00( 0.07%) 0.0000 0.5850 -0.0053 -0.0027 -0.0179 -0.0011 0.4601 0.0205 0.6668 -0.0012 -0.0007 -0.0009 0.0187 -0.0101 0.0163 20. (1.61272) BD ( 2) C 3- C 8 ( 43.65%) 0.6607* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0019 0.0030 0.0000 0.9991 -0.0078 0.0362 -0.0031 0.0004 0.0003 -0.0168 -0.0125 -0.0005 0.0010 -0.0006 ( 56.35%) 0.7507* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 0.0007 -0.0001 0.9994 -0.0090 0.0278 0.0000 0.0069 -0.0007 -0.0034 0.0188 0.0005 0.0000 0.0001 21. (1.98477) BD ( 1) C 4- C 5 ( 51.38%) 0.7168* C 4 s( 35.84%)p 1.79( 64.10%)d 0.00( 0.06%) 0.0000 0.5986 -0.0099 -0.0008 0.0201 0.0009 -0.7992 -0.0194 -0.0274 0.0277 -0.0012 -0.0001 0.0059 -0.0230 -0.0082 ( 48.62%) 0.6973* C 5 s( 38.30%)p 1.61( 61.63%)d 0.00( 0.07%) 0.0000 0.6189 -0.0019 -0.0025 -0.0212 -0.0003 0.7836 0.0133 0.0209 0.0336 -0.0012 0.0000 -0.0006 -0.0232 -0.0120 22. (1.71105) BD ( 2) C 4- C 5 ( 55.98%) 0.7482* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0017 0.0006 -0.0001 0.9993 -0.0122 0.0267 -0.0004 -0.0082 0.0003 -0.0154 -0.0119 -0.0002 0.0007 0.0001 ( 44.02%) 0.6635* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 -0.0001 0.0002 0.9992 -0.0186 0.0272 -0.0005 -0.0054 0.0001 0.0219 -0.0081 -0.0004 -0.0011 0.0000 23. (1.98026) BD ( 1) C 4- H 12 ( 61.96%) 0.7872* C 4 s( 29.85%)p 2.35( 70.08%)d 0.00( 0.07%) 0.0000 0.5463 0.0113 0.0032 -0.0051 0.0002 0.3838 -0.0153 0.7438 -0.0024 -0.0002 0.0000 0.0173 -0.0074 0.0189 ( 38.04%) 0.6167* H 12 s(100.00%) 1.0000 0.0014 24. (1.98597) BD ( 1) C 5- N 6 ( 41.02%) 0.6405* C 5 s( 32.04%)p 2.12( 67.85%)d 0.00( 0.11%) 0.0000 0.5655 -0.0238 0.0014 0.0078 0.0017 -0.4259 -0.0645 -0.7018 -0.0163 -0.0004 -0.0005 0.0246 -0.0088 0.0212 ( 58.98%) 0.7680* N 6 s( 34.50%)p 1.89( 65.32%)d 0.01( 0.18%) 0.0000 0.5873 -0.0100 0.0001 -0.0111 0.0004 0.3924 -0.0157 0.7057 0.0281 -0.0011 -0.0009 0.0341 -0.0213 0.0121 25. (1.98262) BD ( 1) C 5- H 11 ( 61.39%) 0.7835* C 5 s( 29.58%)p 2.38( 70.34%)d 0.00( 0.08%) 0.0000 0.5436 0.0171 0.0016 0.0160 -0.0001 -0.4464 -0.0008 0.7092 -0.0298 -0.0005 0.0008 -0.0220 -0.0072 0.0168 ( 38.61%) 0.6214* H 11 s(100.00%) 1.0000 0.0035 26. (1.98597) BD ( 1) N 6- C 7 ( 58.98%) 0.7680* N 6 s( 34.50%)p 1.89( 65.32%)d 0.01( 0.18%) 0.0000 0.5873 -0.0100 0.0001 -0.0119 0.0004 0.3924 -0.0157 -0.7057 -0.0281 -0.0011 0.0009 -0.0341 -0.0213 0.0121 ( 41.02%) 0.6405* C 7 s( 32.04%)p 2.12( 67.85%)d 0.00( 0.11%) 0.0000 0.5655 -0.0238 0.0014 0.0071 0.0017 -0.4259 -0.0645 0.7018 0.0163 -0.0004 0.0005 -0.0246 -0.0088 0.0212 27. (1.72132) BD ( 2) N 6- C 7 ( 60.47%) 0.7776* N 6 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0011 0.0000 0.0000 0.9985 0.0105 0.0277 0.0002 -0.0005 -0.0001 0.0455 -0.0063 -0.0002 -0.0024 -0.0001 ( 39.53%) 0.6287* C 7 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0010 -0.0001 0.0000 0.9991 -0.0133 0.0257 -0.0004 0.0047 0.0000 -0.0065 0.0304 0.0008 0.0003 0.0001 28. (1.98477) BD ( 1) C 7- C 8 ( 48.62%) 0.6973* C 7 s( 38.30%)p 1.61( 61.63%)d 0.00( 0.07%) 0.0000 0.6189 -0.0019 -0.0025 -0.0207 -0.0003 0.7837 0.0133 -0.0209 -0.0336 -0.0012 0.0000 0.0006 -0.0232 -0.0120 ( 51.38%) 0.7168* C 8 s( 35.84%)p 1.79( 64.10%)d 0.00( 0.06%) 0.0000 0.5986 -0.0099 -0.0008 0.0215 0.0009 -0.7991 -0.0194 0.0274 -0.0277 -0.0012 0.0001 -0.0059 -0.0230 -0.0082 29. (1.98262) BD ( 1) C 7- H 10 ( 61.39%) 0.7835* C 7 s( 29.58%)p 2.38( 70.34%)d 0.00( 0.08%) 0.0000 0.5436 0.0171 0.0016 0.0143 -0.0001 -0.4465 -0.0008 -0.7092 0.0298 -0.0005 -0.0008 0.0220 -0.0072 0.0168 ( 38.61%) 0.6214* H 10 s(100.00%) 1.0000 0.0035 30. (1.98025) BD ( 1) C 8- H 9 ( 61.96%) 0.7872* C 8 s( 29.85%)p 2.35( 70.08%)d 0.00( 0.07%) 0.0000 0.5463 0.0113 0.0032 -0.0060 0.0002 0.3838 -0.0153 -0.7438 0.0024 -0.0002 0.0000 -0.0173 -0.0074 0.0189 ( 38.04%) 0.6167* H 9 s(100.00%) 1.0000 0.0014 31. (1.99058) BD ( 1) C 13- H 14 ( 61.87%) 0.7866* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.09%) 0.0000 0.5024 0.0064 0.0003 -0.6254 0.0026 -0.2545 0.0186 -0.5389 -0.0008 0.0107 0.0237 0.0095 0.0108 0.0015 ( 38.13%) 0.6175* H 14 s(100.00%) 1.0000 0.0035 32. (1.99071) BD ( 1) C 13- H 15 ( 61.74%) 0.7858* C 13 s( 25.02%)p 2.99( 74.89%)d 0.00( 0.09%) 0.0000 0.5002 0.0006 0.0009 -0.0872 0.0010 0.8442 -0.0082 0.1682 -0.0168 -0.0056 -0.0010 0.0121 -0.0240 -0.0125 ( 38.26%) 0.6185* H 15 s(100.00%) 1.0000 0.0005 33. (1.99258) BD ( 1) C 13- H 16 ( 61.66%) 0.7852* C 13 s( 25.35%)p 2.94( 74.56%)d 0.00( 0.09%) 0.0000 0.5035 0.0078 0.0002 0.7721 -0.0034 -0.1470 0.0159 -0.3571 -0.0049 -0.0069 -0.0196 0.0040 0.0193 -0.0076 ( 38.34%) 0.6192* H 16 s(100.00%) 1.0000 0.0058 ---------------- non-Lewis ---------------------------------------------------- 34. (0.01360) BD*( 1) C 1- N 2 ( 62.15%) 0.7883* C 1 s( 24.44%)p 3.09( 75.42%)d 0.01( 0.14%) 0.0000 0.4936 -0.0264 -0.0020 -0.0625 -0.0090 -0.4456 -0.0063 -0.7419 -0.0349 0.0023 0.0043 0.0269 -0.0088 0.0235 ( 37.85%) -0.6153* N 2 s( 31.51%)p 2.17( 68.44%)d 0.00( 0.05%) 0.0000 0.5613 0.0009 -0.0001 0.0794 -0.0025 0.4221 0.0095 0.7070 -0.0024 0.0035 0.0066 0.0122 -0.0092 0.0149 35. (0.01536) BD*( 1) C 1- H 17 ( 38.13%) 0.6175* C 1 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.09%) 0.0000 -0.5024 -0.0064 -0.0003 0.6254 -0.0026 0.2545 -0.0186 -0.5389 -0.0008 -0.0107 0.0237 0.0095 -0.0108 -0.0015 ( 61.87%) -0.7866* H 17 s(100.00%) -1.0000 -0.0035 36. (0.02162) BD*( 1) C 1- H 18 ( 38.34%) 0.6192* C 1 s( 25.35%)p 2.94( 74.56%)d 0.00( 0.09%) 0.0000 -0.5035 -0.0078 -0.0002 -0.7721 0.0034 0.1470 -0.0159 -0.3571 -0.0049 0.0069 -0.0196 0.0040 -0.0193 0.0076 ( 61.66%) -0.7852* H 18 s(100.00%) -1.0000 -0.0058 37. (0.00488) BD*( 1) C 1- H 19 ( 38.26%) 0.6185* C 1 s( 25.02%)p 2.99( 74.89%)d 0.00( 0.09%) 0.0000 -0.5002 -0.0006 -0.0009 0.0872 -0.0010 -0.8442 0.0082 0.1682 -0.0168 0.0056 -0.0010 0.0121 0.0240 0.0125 ( 61.74%) -0.7858* H 19 s(100.00%) -1.0000 -0.0005 38. (0.02995) BD*( 1) N 2- C 3 ( 38.86%) 0.6234* N 2 s( 35.74%)p 1.80( 64.19%)d 0.00( 0.07%) 0.0000 -0.5978 0.0033 -0.0005 -0.0292 0.0031 0.8006 0.0048 0.0000 0.0000 0.0054 0.0000 0.0000 0.0254 0.0078 ( 61.14%) -0.7819* C 3 s( 30.21%)p 2.31( 69.69%)d 0.00( 0.10%) 0.0000 -0.5492 0.0227 0.0015 0.0312 0.0054 -0.8339 -0.0223 0.0000 0.0000 0.0019 0.0000 0.0000 0.0281 0.0136 39. (0.01360) BD*( 1) N 2- C 13 ( 37.85%) 0.6153* N 2 s( 31.51%)p 2.17( 68.44%)d 0.00( 0.05%) 0.0000 -0.5613 -0.0009 0.0001 -0.0794 0.0025 -0.4221 -0.0095 0.7070 -0.0024 -0.0035 0.0066 0.0122 0.0092 -0.0149 ( 62.15%) -0.7883* C 13 s( 24.44%)p 3.09( 75.42%)d 0.01( 0.14%) 0.0000 -0.4936 0.0264 0.0020 0.0625 0.0090 0.4456 0.0063 -0.7419 -0.0349 -0.0023 0.0043 0.0269 0.0088 -0.0235 40. (0.02117) BD*( 1) C 3- C 4 ( 48.68%) 0.6977* C 3 s( 34.84%)p 1.87( 65.11%)d 0.00( 0.05%) 0.0000 -0.5902 -0.0066 -0.0004 -0.0126 0.0008 0.3884 -0.0170 -0.7070 0.0020 0.0005 -0.0006 0.0145 0.0060 -0.0153 ( 51.32%) -0.7164* C 4 s( 34.23%)p 1.92( 65.70%)d 0.00( 0.07%) 0.0000 -0.5850 0.0053 0.0027 0.0187 0.0011 -0.4601 -0.0206 0.6667 -0.0012 0.0007 -0.0009 0.0187 0.0101 -0.0163 41. (0.02117) BD*( 1) C 3- C 8 ( 48.68%) 0.6977* C 3 s( 34.84%)p 1.87( 65.11%)d 0.00( 0.05%) 0.0000 -0.5902 -0.0066 -0.0004 -0.0133 0.0008 0.3884 -0.0170 0.7070 -0.0020 0.0005 0.0005 -0.0145 0.0060 -0.0153 ( 51.32%) -0.7164* C 8 s( 34.23%)p 1.92( 65.70%)d 0.00( 0.07%) 0.0000 -0.5850 0.0053 0.0027 0.0179 0.0011 -0.4601 -0.0205 -0.6668 0.0012 0.0007 0.0009 -0.0187 0.0101 -0.0163 42. (0.43028) BD*( 2) C 3- C 8 ( 56.35%) 0.7507* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0019 0.0030 0.0000 0.9991 -0.0078 0.0362 -0.0031 0.0004 0.0003 -0.0168 -0.0125 -0.0005 0.0010 -0.0006 ( 43.65%) -0.6607* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 0.0007 -0.0001 0.9994 -0.0090 0.0278 0.0000 0.0069 -0.0007 -0.0034 0.0188 0.0005 0.0000 0.0001 43. (0.02397) BD*( 1) C 4- C 5 ( 48.62%) 0.6973* C 4 s( 35.84%)p 1.79( 64.10%)d 0.00( 0.06%) 0.0000 -0.5986 0.0099 0.0008 -0.0201 -0.0009 0.7992 0.0194 0.0274 -0.0277 0.0012 0.0001 -0.0059 0.0230 0.0082 ( 51.38%) -0.7168* C 5 s( 38.30%)p 1.61( 61.63%)d 0.00( 0.07%) 0.0000 -0.6189 0.0019 0.0025 0.0212 0.0003 -0.7836 -0.0133 -0.0209 -0.0336 0.0012 0.0000 0.0006 0.0232 0.0120 44. (0.31527) BD*( 2) C 4- C 5 ( 44.02%) 0.6635* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0017 0.0006 -0.0001 0.9993 -0.0122 0.0267 -0.0004 -0.0082 0.0003 -0.0154 -0.0119 -0.0002 0.0007 0.0001 ( 55.98%) -0.7482* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 -0.0001 0.0002 0.9992 -0.0186 0.0272 -0.0005 -0.0054 0.0001 0.0219 -0.0081 -0.0004 -0.0011 0.0000 45. (0.01269) BD*( 1) C 4- H 12 ( 38.04%) 0.6167* C 4 s( 29.85%)p 2.35( 70.08%)d 0.00( 0.07%) 0.0000 -0.5463 -0.0113 -0.0032 0.0051 -0.0002 -0.3838 0.0153 -0.7438 0.0024 0.0002 0.0000 -0.0173 0.0074 -0.0189 ( 61.96%) -0.7872* H 12 s(100.00%) -1.0000 -0.0014 46. (0.01397) BD*( 1) C 5- N 6 ( 58.98%) 0.7680* C 5 s( 32.04%)p 2.12( 67.85%)d 0.00( 0.11%) 0.0000 0.5655 -0.0238 0.0014 0.0078 0.0017 -0.4259 -0.0645 -0.7018 -0.0163 -0.0004 -0.0005 0.0246 -0.0088 0.0212 ( 41.02%) -0.6405* N 6 s( 34.50%)p 1.89( 65.32%)d 0.01( 0.18%) 0.0000 0.5873 -0.0100 0.0001 -0.0111 0.0004 0.3924 -0.0157 0.7057 0.0281 -0.0011 -0.0009 0.0341 -0.0213 0.0121 47. (0.02103) BD*( 1) C 5- H 11 ( 38.61%) 0.6214* C 5 s( 29.58%)p 2.38( 70.34%)d 0.00( 0.08%) 0.0000 -0.5436 -0.0171 -0.0016 -0.0160 0.0001 0.4464 0.0008 -0.7092 0.0298 0.0005 -0.0008 0.0220 0.0072 -0.0168 ( 61.39%) -0.7835* H 11 s(100.00%) -1.0000 -0.0035 48. (0.01397) BD*( 1) N 6- C 7 ( 41.02%) 0.6405* N 6 s( 34.50%)p 1.89( 65.32%)d 0.01( 0.18%) 0.0000 -0.5873 0.0100 -0.0001 0.0119 -0.0004 -0.3924 0.0157 0.7057 0.0281 0.0011 -0.0009 0.0341 0.0213 -0.0121 ( 58.98%) -0.7680* C 7 s( 32.04%)p 2.12( 67.85%)d 0.00( 0.11%) 0.0000 -0.5655 0.0238 -0.0014 -0.0071 -0.0017 0.4259 0.0645 -0.7018 -0.0163 0.0004 -0.0005 0.0246 0.0088 -0.0212 49. (0.41187) BD*( 2) N 6- C 7 ( 39.53%) 0.6287* N 6 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 -0.0011 0.0000 0.0000 -0.9985 -0.0105 -0.0277 -0.0002 0.0005 0.0001 -0.0455 0.0063 0.0002 0.0024 0.0001 ( 60.47%) -0.7776* C 7 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 -0.0010 0.0001 0.0000 -0.9991 0.0133 -0.0257 0.0004 -0.0047 0.0000 0.0065 -0.0304 -0.0008 -0.0003 -0.0001 50. (0.02397) BD*( 1) C 7- C 8 ( 51.38%) 0.7168* C 7 s( 38.30%)p 1.61( 61.63%)d 0.00( 0.07%) 0.0000 0.6189 -0.0019 -0.0025 -0.0207 -0.0003 0.7837 0.0133 -0.0209 -0.0336 -0.0012 0.0000 0.0006 -0.0232 -0.0120 ( 48.62%) -0.6973* C 8 s( 35.84%)p 1.79( 64.10%)d 0.00( 0.06%) 0.0000 0.5986 -0.0099 -0.0008 0.0215 0.0009 -0.7991 -0.0194 0.0274 -0.0277 -0.0012 0.0001 -0.0059 -0.0230 -0.0082 51. (0.02103) BD*( 1) C 7- H 10 ( 38.61%) 0.6214* C 7 s( 29.58%)p 2.38( 70.34%)d 0.00( 0.08%) 0.0000 -0.5436 -0.0171 -0.0016 -0.0143 0.0001 0.4465 0.0008 0.7092 -0.0298 0.0005 0.0008 -0.0220 0.0072 -0.0168 ( 61.39%) -0.7835* H 10 s(100.00%) -1.0000 -0.0035 52. (0.01268) BD*( 1) C 8- H 9 ( 38.04%) 0.6167* C 8 s( 29.85%)p 2.35( 70.08%)d 0.00( 0.07%) 0.0000 -0.5463 -0.0113 -0.0032 0.0060 -0.0002 -0.3838 0.0153 0.7438 -0.0024 0.0002 0.0000 0.0173 0.0074 -0.0189 ( 61.96%) -0.7872* H 9 s(100.00%) -1.0000 -0.0014 53. (0.01536) BD*( 1) C 13- H 14 ( 38.13%) 0.6175* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.09%) 0.0000 -0.5024 -0.0064 -0.0003 0.6254 -0.0026 0.2545 -0.0186 0.5389 0.0008 -0.0107 -0.0237 -0.0095 -0.0108 -0.0015 ( 61.87%) -0.7866* H 14 s(100.00%) -1.0000 -0.0035 54. (0.00488) BD*( 1) C 13- H 15 ( 38.26%) 0.6185* C 13 s( 25.02%)p 2.99( 74.89%)d 0.00( 0.09%) 0.0000 -0.5002 -0.0006 -0.0009 0.0872 -0.0010 -0.8442 0.0082 -0.1682 0.0168 0.0056 0.0010 -0.0121 0.0240 0.0125 ( 61.74%) -0.7858* H 15 s(100.00%) -1.0000 -0.0005 55. (0.02162) BD*( 1) C 13- H 16 ( 38.34%) 0.6192* C 13 s( 25.35%)p 2.94( 74.56%)d 0.00( 0.09%) 0.0000 -0.5035 -0.0078 -0.0002 -0.7721 0.0034 0.1470 -0.0159 0.3571 0.0049 0.0069 0.0196 -0.0040 -0.0193 0.0076 ( 61.66%) -0.7852* H 16 s(100.00%) -1.0000 -0.0058 56. (0.00268) RY ( 1) C 1 s( 0.69%)p99.99( 91.95%)d10.60( 7.35%) 0.0000 -0.0110 0.0818 -0.0116 -0.0012 -0.0053 0.0266 0.8664 -0.0134 -0.4098 0.0222 0.0325 -0.0938 0.1717 0.1835 57. (0.00155) RY ( 2) C 1 s( 2.55%)p12.74( 32.46%)d25.50( 64.99%) 0.0000 -0.0007 0.1591 -0.0125 -0.0240 -0.5290 -0.0035 0.0464 -0.0048 0.2050 0.2831 0.7392 0.0114 0.1074 -0.1078 58. (0.00074) RY ( 3) C 1 s( 33.46%)p 1.78( 59.51%)d 0.21( 7.03%) 0.0000 0.0049 0.5771 -0.0390 0.0001 0.1320 -0.0246 0.3222 -0.0396 0.6868 -0.0995 -0.2048 0.0736 -0.0796 -0.0818 59. (0.00028) RY ( 4) C 1 s( 7.44%)p 8.36( 62.16%)d 4.09( 30.40%) 0.0000 -0.0028 0.1933 -0.1923 0.0105 -0.7653 0.0107 -0.0648 0.0120 -0.1770 -0.1372 -0.4622 0.2311 -0.0953 0.0954 60. (0.00009) RY ( 5) C 1 s( 21.45%)p 1.20( 25.75%)d 2.46( 52.80%) 61. (0.00002) RY ( 6) C 1 s( 3.64%)p 0.99( 3.61%)d25.46( 92.74%) 62. (0.00001) RY ( 7) C 1 s( 11.77%)p 0.33( 3.94%)d 7.16( 84.29%) 63. (0.00001) RY ( 8) C 1 s( 38.88%)p 0.06( 2.44%)d 1.51( 58.68%) 64. (0.00000) RY ( 9) C 1 s( 38.85%)p 0.03( 1.08%)d 1.55( 60.07%) 65. (0.00000) RY (10) C 1 s( 41.20%)p 0.43( 17.55%)d 1.00( 41.25%) 66. (0.00491) RY ( 1) N 2 s( 1.70%)p57.64( 97.98%)d 0.19( 0.32%) 0.0000 0.0063 0.1300 -0.0080 0.0078 0.9839 -0.0003 -0.1086 0.0000 0.0000 0.0137 0.0000 0.0000 0.0526 -0.0152 67. (0.00158) RY ( 2) N 2 s( 0.00%)p 1.00( 80.75%)d 0.24( 19.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.8985 0.0000 -0.0620 -0.4343 0.0000 0.0000 68. (0.00083) RY ( 3) N 2 s( 20.26%)p 1.87( 37.91%)d 2.07( 41.83%) 0.0000 0.0075 0.4500 -0.0043 -0.0001 -0.1371 -0.0089 -0.6002 0.0000 0.0000 -0.0042 0.0000 0.0000 0.3677 0.5321 69. (0.00056) RY ( 4) N 2 s( 68.54%)p 0.45( 30.51%)d 0.01( 0.95%) 0.0000 -0.0058 0.8279 -0.0016 -0.0007 -0.0444 -0.0078 0.5505 0.0000 0.0000 0.0200 0.0000 0.0000 -0.0913 -0.0275 70. (0.00032) RY ( 5) N 2 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0010 -0.0025 0.0030 -0.0065 0.0193 0.0061 0.0460 0.0000 0.0000 -0.9977 0.0000 0.0000 0.0134 0.0419 71. (0.00029) RY ( 6) N 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.0162 0.0000 0.9845 -0.1743 0.0000 0.0000 72. (0.00012) RY ( 7) N 2 s( 14.83%)p 2.09( 31.01%)d 3.65( 54.16%) 0.0000 0.0009 0.2975 0.2446 0.0011 -0.0845 0.0227 -0.5499 0.0000 0.0000 -0.0578 0.0000 0.0000 -0.4136 -0.6059 73. (0.00008) RY ( 8) N 2 s( 0.00%)p 1.00( 19.26%)d 4.19( 80.74%) 74. (0.00001) RY ( 9) N 2 s( 64.37%)p 0.02( 1.07%)d 0.54( 34.56%) 75. (0.00000) RY (10) N 2 s( 30.39%)p 0.04( 1.32%)d 2.25( 68.29%) 76. (0.00664) RY ( 1) C 3 s( 0.00%)p 1.00( 94.88%)d 0.05( 5.12%) 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 0.0000 -0.0001 0.0074 0.9741 -0.0004 -0.0011 0.2262 0.0000 0.0000 77. (0.00381) RY ( 2) C 3 s( 4.33%)p19.06( 82.59%)d 3.02( 13.08%) 0.0000 -0.0269 0.2030 0.0376 0.0044 0.0457 0.0107 0.9076 0.0000 0.0000 0.1223 0.0098 0.0004 0.1873 0.2840 78. (0.00245) RY ( 3) C 3 s( 3.57%)p 6.46( 23.06%)d20.57( 73.37%) 0.0000 -0.0027 0.1885 0.0120 -0.0197 -0.4754 0.0034 0.0643 0.0000 0.0004 -0.8449 -0.0938 -0.0041 0.0985 0.0369 79. (0.00075) RY ( 4) C 3 s( 0.19%)p 4.60( 0.89%)d99.99( 98.91%) 0.0000 0.0001 0.0430 -0.0099 0.0107 -0.0930 0.0010 -0.0087 0.0001 -0.0096 -0.0492 0.9923 0.0456 0.0033 -0.0022 80. (0.00051) RY ( 5) C 3 s( 88.27%)p 0.09( 7.69%)d 0.05( 4.04%) 0.0000 0.0154 0.9308 -0.1269 -0.0018 0.0786 0.0272 -0.2644 0.0000 0.0003 0.1596 -0.0288 -0.0014 0.1106 0.0438 81. (0.00030) RY ( 6) C 3 s( 5.69%)p12.01( 68.34%)d 4.56( 25.97%) 0.0000 0.0077 -0.0103 0.2382 -0.0010 0.8232 0.0102 -0.0748 0.0000 -0.0008 -0.4454 0.0568 0.0033 0.1919 0.1460 82. (0.00012) RY ( 7) C 3 s( 0.00%)p 1.00( 5.15%)d18.42( 94.85%) 0.0000 0.0000 -0.0001 0.0011 0.0001 0.0001 0.0000 -0.0003 -0.0193 0.2261 -0.0004 0.0469 -0.9728 0.0005 0.0006 83. (0.00009) RY ( 8) C 3 s( 65.61%)p 0.18( 11.64%)d 0.35( 22.75%) 84. (0.00003) RY ( 9) C 3 s( 31.54%)p 0.17( 5.45%)d 2.00( 63.01%) 85. (0.00000) RY (10) C 3 s( 0.90%)p 0.50( 0.45%)d99.99( 98.65%) 86. (0.00320) RY ( 1) C 4 s( 0.01%)p 1.00( 92.48%)d 0.08( 7.51%) 0.0000 0.0058 0.0043 0.0004 0.0000 0.0114 -0.0075 -0.6089 -0.0237 -0.7439 0.0006 -0.0048 0.2224 0.0581 0.1493 87. (0.00178) RY ( 2) C 4 s( 0.05%)p99.99( 97.63%)d43.69( 2.32%) 0.0000 -0.0160 -0.0035 0.0162 -0.0011 0.0181 0.0255 -0.7689 -0.0145 0.6197 -0.0004 0.0010 -0.1093 0.0499 0.0934 88. (0.00078) RY ( 3) C 4 s( 0.24%)p99.99( 92.60%)d29.63( 7.16%) 0.0000 0.0001 0.0483 -0.0090 -0.0105 -0.9620 -0.0016 -0.0200 -0.0001 0.0031 -0.1054 0.2451 0.0057 0.0188 -0.0013 89. (0.00041) RY ( 4) C 4 s( 3.01%)p 1.27( 3.81%)d30.99( 93.19%) 0.0000 0.0008 0.1693 -0.0376 0.0059 -0.1947 -0.0015 -0.0099 -0.0017 -0.0047 0.8660 -0.4229 -0.0325 -0.0442 -0.0050 90. (0.00035) RY ( 5) C 4 s( 93.89%)p 0.01( 0.82%)d 0.06( 5.29%) 0.0000 0.0043 0.9458 -0.2107 -0.0011 0.0807 -0.0090 -0.0213 -0.0074 -0.0330 -0.1537 0.0573 -0.1438 0.0082 -0.0722 91. (0.00007) RY ( 6) C 4 s( 8.33%)p 0.31( 2.57%)d10.70( 89.10%) 92. (0.00004) RY ( 7) C 4 s( 58.27%)p 0.05( 3.20%)d 0.66( 38.53%) 93. (0.00002) RY ( 8) C 4 s( 0.06%)p47.38( 2.94%)d99.99( 96.99%) 94. (0.00001) RY ( 9) C 4 s( 33.68%)p 0.12( 4.02%)d 1.85( 62.30%) 95. (0.00000) RY (10) C 4 s( 2.54%)p 0.04( 0.09%)d38.35( 97.37%) 96. (0.00745) RY ( 1) C 5 s( 1.37%)p63.03( 86.59%)d 8.76( 12.04%) 0.0000 0.0205 0.1093 0.0369 0.0017 -0.0102 -0.0633 0.5339 -0.0140 0.7593 -0.0044 -0.0068 0.2223 -0.0931 -0.2495 97. (0.00507) RY ( 2) C 5 s( 1.66%)p56.58( 93.71%)d 2.80( 4.64%) 0.0000 -0.0211 0.0966 -0.0823 0.0001 0.0285 0.0069 -0.8314 0.0458 0.4929 -0.0002 -0.0059 0.2035 -0.0223 -0.0665 98. (0.00138) RY ( 3) C 5 s( 0.00%)p 1.00( 3.70%)d26.00( 96.29%) 0.0000 -0.0001 0.0007 0.0058 -0.0153 -0.1917 -0.0004 -0.0061 0.0000 0.0032 0.7608 0.6185 0.0110 -0.0371 -0.0007 99. (0.00067) RY ( 4) C 5 s( 37.75%)p 0.28( 10.51%)d 1.37( 51.74%) 0.0000 0.0033 0.6138 -0.0267 -0.0003 -0.0404 -0.0045 -0.0475 -0.0193 -0.3176 -0.0268 0.0034 0.0367 -0.2722 -0.6643 100. (0.00045) RY ( 5) C 5 s( 0.16%)p99.99( 83.90%)d99.99( 15.94%) 0.0000 0.0004 0.0386 0.0094 0.0077 0.9154 0.0004 0.0258 -0.0012 -0.0195 0.3629 -0.1636 -0.0029 -0.0244 -0.0186 101. (0.00019) RY ( 6) C 5 s( 53.85%)p 0.05( 2.64%)d 0.81( 43.52%) 0.0000 0.0089 0.7293 -0.0806 -0.0002 -0.0109 0.0050 0.0512 -0.0321 0.1502 0.0069 0.0155 -0.3416 0.3541 0.4391 102. (0.00010) RY ( 7) C 5 s( 62.57%)p 0.03( 1.81%)d 0.57( 35.62%) 0.0000 -0.0031 0.2054 0.7639 -0.0002 -0.0080 0.0163 -0.0154 0.0123 -0.1317 -0.0097 -0.0040 0.5467 0.0463 0.2347 103. (0.00001) RY ( 8) C 5 s( 38.58%)p 0.14( 5.28%)d 1.46( 56.14%) 104. (0.00000) RY ( 9) C 5 s( 0.86%)p13.63( 11.74%)d99.99( 87.40%) 105. (0.00000) RY (10) C 5 s( 3.28%)p 0.11( 0.37%)d29.36( 96.35%) 106. (0.00444) RY ( 1) N 6 s( 2.81%)p33.72( 94.68%)d 0.90( 2.52%) 0.0000 0.0081 0.1671 0.0098 -0.0009 -0.0304 0.0339 0.9720 0.0000 0.0000 -0.0017 0.0001 0.0000 -0.0364 -0.1543 107. (0.00194) RY ( 2) N 6 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0002 0.0000 0.0000 -0.0378 0.9984 0.0000 0.0032 -0.0422 0.0000 0.0000 108. (0.00068) RY ( 3) N 6 s( 0.00%)p 1.00( 93.79%)d 0.07( 6.21%) 0.0000 0.0000 0.0059 0.0021 0.0210 -0.9677 0.0006 -0.0311 0.0000 -0.0004 -0.2197 0.1165 0.0029 0.0146 0.0008 109. (0.00042) RY ( 4) N 6 s( 0.00%)p 1.00( 1.30%)d76.16( 98.70%) 0.0000 0.0000 0.0008 0.0002 -0.0039 -0.1137 -0.0001 -0.0035 -0.0001 0.0021 -0.0257 -0.9929 -0.0243 0.0017 0.0001 110. (0.00014) RY ( 5) N 6 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0498 0.0404 0.0000 -0.0243 0.9976 0.0000 0.0000 111. (0.00004) RY ( 6) N 6 s( 80.55%)p 0.01( 1.03%)d 0.23( 18.42%) 112. (0.00002) RY ( 7) N 6 s( 38.24%)p 0.09( 3.31%)d 1.53( 58.44%) 113. (0.00000) RY ( 8) N 6 s( 0.55%)p 5.43( 2.96%)d99.99( 96.49%) 114. (0.00000) RY ( 9) N 6 s( 0.15%)p20.34( 3.15%)d99.99( 96.70%) 115. (0.00000) RY (10) N 6 s( 77.73%)p 0.00( 0.21%)d 0.28( 22.06%) 116. (0.00745) RY ( 1) C 7 s( 1.37%)p63.03( 86.59%)d 8.76( 12.04%) 0.0000 0.0205 0.1093 0.0369 0.0017 -0.0102 -0.0633 0.5339 0.0140 -0.7593 -0.0043 0.0067 -0.2223 -0.0931 -0.2495 117. (0.00507) RY ( 2) C 7 s( 1.66%)p56.58( 93.71%)d 2.80( 4.64%) 0.0000 -0.0211 0.0966 -0.0823 0.0001 0.0287 0.0069 -0.8314 -0.0458 -0.4929 -0.0010 0.0065 -0.2035 -0.0222 -0.0665 118. (0.00159) RY ( 3) C 7 s( 0.00%)p 1.00( 7.20%)d12.88( 92.79%) 0.0000 -0.0001 0.0016 0.0048 0.0204 -0.2674 0.0005 -0.0093 0.0001 -0.0037 0.7281 -0.6296 -0.0115 -0.0361 -0.0019 119. (0.00067) RY ( 4) C 7 s( 37.76%)p 0.28( 10.48%)d 1.37( 51.76%) 0.0000 0.0033 0.6139 -0.0267 -0.0005 -0.0360 -0.0045 -0.0474 0.0193 0.3176 -0.0291 0.0002 -0.0366 -0.2721 -0.6644 120. (0.00043) RY ( 5) C 7 s( 0.15%)p99.99( 80.43%)d99.99( 19.42%) 0.0000 0.0004 0.0373 0.0100 0.0113 0.8962 0.0005 0.0254 0.0012 0.0179 0.4250 0.1124 0.0024 -0.0261 -0.0157 121. (0.00019) RY ( 6) C 7 s( 53.84%)p 0.05( 2.64%)d 0.81( 43.52%) 0.0000 0.0089 0.7293 -0.0806 -0.0003 -0.0117 0.0050 0.0511 0.0321 -0.1503 0.0057 -0.0150 0.3416 0.3541 0.4391 122. (0.00010) RY ( 7) C 7 s( 62.57%)p 0.03( 1.81%)d 0.57( 35.62%) 0.0000 -0.0031 0.2054 0.7639 -0.0002 -0.0080 0.0163 -0.0154 -0.0123 0.1317 -0.0101 0.0042 -0.5467 0.0463 0.2347 123. (0.00001) RY ( 8) C 7 s( 38.57%)p 0.14( 5.28%)d 1.46( 56.14%) 124. (0.00000) RY ( 9) C 7 s( 0.86%)p13.63( 11.78%)d99.99( 87.36%) 125. (0.00000) RY (10) C 7 s( 3.28%)p 0.11( 0.37%)d29.35( 96.35%) 126. (0.00320) RY ( 1) C 8 s( 0.01%)p 1.00( 92.48%)d 0.08( 7.51%) 0.0000 0.0058 0.0043 0.0004 0.0006 0.0097 -0.0075 -0.6089 0.0237 0.7438 -0.0003 0.0040 -0.2224 0.0582 0.1493 127. (0.00178) RY ( 2) C 8 s( 0.05%)p99.99( 97.63%)d43.69( 2.32%) 0.0000 -0.0160 -0.0035 0.0162 -0.0011 0.0180 0.0255 -0.7688 0.0145 -0.6197 -0.0008 -0.0012 0.1093 0.0499 0.0934 128. (0.00086) RY ( 3) C 8 s( 0.15%)p99.99( 84.81%)d97.39( 15.03%) 0.0000 0.0001 0.0387 -0.0068 -0.0033 -0.9208 -0.0013 -0.0172 0.0000 -0.0046 -0.2358 -0.3066 -0.0078 0.0252 -0.0019 129. (0.00039) RY ( 4) C 8 s( 7.78%)p 1.36( 10.56%)d10.50( 81.67%) 0.0000 0.0012 0.2722 -0.0606 -0.0074 -0.3244 -0.0030 -0.0155 0.0024 0.0079 0.8194 0.3760 0.0468 -0.0396 -0.0129 130. (0.00035) RY ( 5) C 8 s( 89.21%)p 0.02( 1.87%)d 0.10( 8.91%) 0.0000 0.0042 0.9219 -0.2054 0.0015 0.1310 -0.0086 -0.0194 0.0072 0.0323 -0.2365 -0.0923 0.1397 0.0119 -0.0712 131. (0.00007) RY ( 6) C 8 s( 8.33%)p 0.31( 2.57%)d10.70( 89.10%) 132. (0.00004) RY ( 7) C 8 s( 58.27%)p 0.05( 3.20%)d 0.66( 38.53%) 133. (0.00002) RY ( 8) C 8 s( 0.06%)p46.90( 2.93%)d99.99( 97.01%) 134. (0.00001) RY ( 9) C 8 s( 33.68%)p 0.12( 4.02%)d 1.85( 62.30%) 135. (0.00000) RY (10) C 8 s( 2.54%)p 0.04( 0.09%)d38.35( 97.37%) 136. (0.00102) RY ( 1) H 9 s(100.00%) -0.0014 1.0000 137. (0.00111) RY ( 1) H 10 s(100.00%) -0.0035 1.0000 138. (0.00111) RY ( 1) H 11 s(100.00%) -0.0035 1.0000 139. (0.00102) RY ( 1) H 12 s(100.00%) -0.0014 1.0000 140. (0.00268) RY ( 1) C 13 s( 0.69%)p99.99( 91.95%)d10.60( 7.35%) 0.0000 -0.0110 0.0818 -0.0116 -0.0012 -0.0053 0.0266 0.8664 0.0134 0.4098 0.0222 -0.0325 0.0938 0.1717 0.1835 141. (0.00155) RY ( 2) C 13 s( 2.55%)p12.74( 32.46%)d25.50( 64.99%) 0.0000 -0.0007 0.1591 -0.0125 -0.0240 -0.5290 -0.0035 0.0464 0.0048 -0.2050 0.2831 -0.7392 -0.0114 0.1074 -0.1078 142. (0.00074) RY ( 3) C 13 s( 33.46%)p 1.78( 59.51%)d 0.21( 7.03%) 0.0000 0.0049 0.5771 -0.0390 0.0001 0.1320 -0.0246 0.3222 0.0396 -0.6868 -0.0995 0.2048 -0.0736 -0.0796 -0.0818 143. (0.00028) RY ( 4) C 13 s( 7.44%)p 8.36( 62.16%)d 4.09( 30.40%) 0.0000 -0.0028 0.1933 -0.1923 0.0105 -0.7653 0.0107 -0.0648 -0.0120 0.1770 -0.1372 0.4622 -0.2311 -0.0953 0.0954 144. (0.00009) RY ( 5) C 13 s( 21.45%)p 1.20( 25.75%)d 2.46( 52.80%) 145. (0.00002) RY ( 6) C 13 s( 3.64%)p 0.99( 3.61%)d25.46( 92.74%) 146. (0.00001) RY ( 7) C 13 s( 11.77%)p 0.33( 3.94%)d 7.16( 84.29%) 147. (0.00001) RY ( 8) C 13 s( 38.88%)p 0.06( 2.44%)d 1.51( 58.68%) 148. (0.00000) RY ( 9) C 13 s( 38.85%)p 0.03( 1.08%)d 1.55( 60.07%) 149. (0.00000) RY (10) C 13 s( 41.20%)p 0.43( 17.55%)d 1.00( 41.25%) 150. (0.00151) RY ( 1) H 14 s(100.00%) -0.0035 1.0000 151. (0.00057) RY ( 1) H 15 s(100.00%) -0.0005 1.0000 152. (0.00225) RY ( 1) H 16 s(100.00%) -0.0058 1.0000 153. (0.00151) RY ( 1) H 17 s(100.00%) -0.0035 1.0000 154. (0.00225) RY ( 1) H 18 s(100.00%) -0.0058 1.0000 155. (0.00057) RY ( 1) H 19 s(100.00%) -0.0005 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 10. LP ( 1) N 2 -- -- 90.0 177.6 -- -- -- -- 11. LP ( 1) N 6 -- -- 90.0 271.6 -- -- -- -- 13. BD ( 1) C 1- H 17 50.0 200.5 51.1 201.3 1.2 -- -- -- 14. BD ( 1) C 1- H 18 63.7 350.6 65.2 349.8 1.6 -- -- -- 18. BD ( 1) C 3- C 4 32.1 272.2 28.9 271.8 3.2 146.1 92.4 1.8 19. BD ( 1) C 3- C 8 147.9 272.2 151.1 271.9 3.2 33.9 92.3 1.8 20. BD ( 2) C 3- C 8 147.9 272.2 90.5 1.2 89.1 89.0 1.6 89.5 22. BD ( 2) C 4- C 5 92.7 271.5 90.8 1.0 89.5 89.8 180.7 89.3 24. BD ( 1) C 5- N 6 147.6 271.3 -- -- -- 29.0 91.6 3.4 26. BD ( 1) N 6- C 7 147.6 91.3 151.0 91.7 3.4 -- -- -- 27. BD ( 2) N 6- C 7 147.6 91.3 90.1 180.7 89.6 88.6 1.1 88.7 31. BD ( 1) C 13- H 14 130.0 200.5 128.9 201.3 1.2 -- -- -- 33. BD ( 1) C 13- H 16 116.3 350.6 114.8 349.8 1.6 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 10. LP ( 1) N 2 35. BD*( 1) C 1- H 17 4.56 0.67 0.050 10. LP ( 1) N 2 36. BD*( 1) C 1- H 18 7.70 0.67 0.064 10. LP ( 1) N 2 42. BD*( 2) C 3- C 8 50.10 0.27 0.104 10. LP ( 1) N 2 53. BD*( 1) C 13- H 14 4.56 0.67 0.050 10. LP ( 1) N 2 55. BD*( 1) C 13- H 16 7.70 0.67 0.064 10. LP ( 1) N 2 57. RY ( 2) C 1 1.68 1.82 0.049 10. LP ( 1) N 2 78. RY ( 3) C 3 3.02 1.88 0.067 10. LP ( 1) N 2 141. RY ( 2) C 13 1.68 1.82 0.049 11. LP ( 1) N 6 43. BD*( 1) C 4- C 5 9.36 0.87 0.081 11. LP ( 1) N 6 47. BD*( 1) C 5- H 11 3.30 0.76 0.045 11. LP ( 1) N 6 50. BD*( 1) C 7- C 8 9.36 0.87 0.081 11. LP ( 1) N 6 51. BD*( 1) C 7- H 10 3.30 0.76 0.045 11. LP ( 1) N 6 96. RY ( 1) C 5 3.25 1.21 0.056 11. LP ( 1) N 6 99. RY ( 4) C 5 0.57 1.99 0.030 11. LP ( 1) N 6 116. RY ( 1) C 7 3.25 1.21 0.056 11. LP ( 1) N 6 119. RY ( 4) C 7 0.57 1.99 0.030 12. BD ( 1) C 1- N 2 38. BD*( 1) N 2- C 3 0.94 1.13 0.029 12. BD ( 1) C 1- N 2 41. BD*( 1) C 3- C 8 2.74 1.20 0.051 12. BD ( 1) C 1- N 2 53. BD*( 1) C 13- H 14 0.58 1.08 0.022 12. BD ( 1) C 1- N 2 76. RY ( 1) C 3 2.36 1.80 0.058 12. BD ( 1) C 1- N 2 140. RY ( 1) C 13 0.69 1.54 0.029 13. BD ( 1) C 1- H 17 39. BD*( 1) N 2- C 13 2.10 0.84 0.038 13. BD ( 1) C 1- H 17 66. RY ( 1) N 2 0.71 1.39 0.028 14. BD ( 1) C 1- H 18 39. BD*( 1) N 2- C 13 0.73 0.84 0.022 14. BD ( 1) C 1- H 18 66. RY ( 1) N 2 0.98 1.39 0.033 15. BD ( 1) C 1- H 19 38. BD*( 1) N 2- C 3 3.22 0.99 0.050 16. BD ( 1) N 2- C 3 34. BD*( 1) C 1- N 2 0.67 1.05 0.024 16. BD ( 1) N 2- C 3 37. BD*( 1) C 1- H 19 0.55 1.14 0.022 16. BD ( 1) N 2- C 3 39. BD*( 1) N 2- C 13 0.67 1.05 0.024 16. BD ( 1) N 2- C 3 40. BD*( 1) C 3- C 4 1.19 1.26 0.034 16. BD ( 1) N 2- C 3 41. BD*( 1) C 3- C 8 1.19 1.26 0.034 16. BD ( 1) N 2- C 3 43. BD*( 1) C 4- C 5 0.80 1.30 0.029 16. BD ( 1) N 2- C 3 50. BD*( 1) C 7- C 8 0.80 1.30 0.029 16. BD ( 1) N 2- C 3 54. BD*( 1) C 13- H 15 0.55 1.14 0.022 16. BD ( 1) N 2- C 3 56. RY ( 1) C 1 0.87 1.59 0.033 16. BD ( 1) N 2- C 3 86. RY ( 1) C 4 0.50 1.98 0.028 16. BD ( 1) N 2- C 3 126. RY ( 1) C 8 0.50 1.98 0.028 16. BD ( 1) N 2- C 3 140. RY ( 1) C 13 0.87 1.59 0.033 17. BD ( 1) N 2- C 13 35. BD*( 1) C 1- H 17 0.58 1.08 0.022 17. BD ( 1) N 2- C 13 38. BD*( 1) N 2- C 3 0.94 1.13 0.029 17. BD ( 1) N 2- C 13 40. BD*( 1) C 3- C 4 2.74 1.20 0.051 17. BD ( 1) N 2- C 13 56. RY ( 1) C 1 0.69 1.54 0.029 17. BD ( 1) N 2- C 13 76. RY ( 1) C 3 2.36 1.80 0.058 18. BD ( 1) C 3- C 4 38. BD*( 1) N 2- C 3 1.00 1.07 0.029 18. BD ( 1) C 3- C 4 39. BD*( 1) N 2- C 13 2.85 0.93 0.046 18. BD ( 1) C 3- C 4 41. BD*( 1) C 3- C 8 2.27 1.14 0.045 18. BD ( 1) C 3- C 4 43. BD*( 1) C 4- C 5 1.61 1.18 0.039 18. BD ( 1) C 3- C 4 45. BD*( 1) C 4- H 12 1.07 1.06 0.030 18. BD ( 1) C 3- C 4 47. BD*( 1) C 5- H 11 1.62 1.07 0.037 18. BD ( 1) C 3- C 4 52. BD*( 1) C 8- H 9 2.00 1.06 0.041 18. BD ( 1) C 3- C 4 67. RY ( 2) N 2 1.03 2.31 0.044 18. BD ( 1) C 3- C 4 96. RY ( 1) C 5 1.38 1.52 0.041 18. BD ( 1) C 3- C 4 126. RY ( 1) C 8 0.76 1.87 0.034 19. BD ( 1) C 3- C 8 34. BD*( 1) C 1- N 2 2.85 0.93 0.046 19. BD ( 1) C 3- C 8 38. BD*( 1) N 2- C 3 1.00 1.07 0.029 19. BD ( 1) C 3- C 8 40. BD*( 1) C 3- C 4 2.27 1.14 0.045 19. BD ( 1) C 3- C 8 45. BD*( 1) C 4- H 12 2.00 1.06 0.041 19. BD ( 1) C 3- C 8 50. BD*( 1) C 7- C 8 1.61 1.18 0.039 19. BD ( 1) C 3- C 8 51. BD*( 1) C 7- H 10 1.62 1.07 0.037 19. BD ( 1) C 3- C 8 52. BD*( 1) C 8- H 9 1.07 1.06 0.030 19. BD ( 1) C 3- C 8 67. RY ( 2) N 2 1.03 2.31 0.044 19. BD ( 1) C 3- C 8 86. RY ( 1) C 4 0.76 1.87 0.034 19. BD ( 1) C 3- C 8 116. RY ( 1) C 7 1.38 1.52 0.041 20. BD ( 2) C 3- C 8 42. BD*( 2) C 3- C 8 1.32 0.27 0.017 20. BD ( 2) C 3- C 8 44. BD*( 2) C 4- C 5 14.32 0.28 0.057 20. BD ( 2) C 3- C 8 49. BD*( 2) N 6- C 7 32.87 0.27 0.084 20. BD ( 2) C 3- C 8 66. RY ( 1) N 2 0.83 1.14 0.027 20. BD ( 2) C 3- C 8 88. RY ( 3) C 4 1.70 0.95 0.036 20. BD ( 2) C 3- C 8 120. RY ( 5) C 7 2.27 1.07 0.044 20. BD ( 2) C 3- C 8 129. RY ( 4) C 8 0.55 1.98 0.029 21. BD ( 1) C 4- C 5 38. BD*( 1) N 2- C 3 3.68 1.08 0.056 21. BD ( 1) C 4- C 5 40. BD*( 1) C 3- C 4 1.85 1.14 0.041 21. BD ( 1) C 4- C 5 45. BD*( 1) C 4- H 12 1.35 1.07 0.034 21. BD ( 1) C 4- C 5 46. BD*( 1) C 5- N 6 0.67 1.15 0.025 21. BD ( 1) C 4- C 5 47. BD*( 1) C 5- H 11 0.90 1.07 0.028 21. BD ( 1) C 4- C 5 76. RY ( 1) C 3 1.03 1.75 0.038 21. BD ( 1) C 4- C 5 77. RY ( 2) C 3 0.97 1.96 0.039 21. BD ( 1) C 4- C 5 106. RY ( 1) N 6 0.54 1.46 0.025 21. BD ( 1) C 4- C 5 107. RY ( 2) N 6 1.05 1.77 0.038 22. BD ( 2) C 4- C 5 42. BD*( 2) C 3- C 8 24.80 0.27 0.074 22. BD ( 2) C 4- C 5 44. BD*( 2) C 4- C 5 0.66 0.29 0.012 22. BD ( 2) C 4- C 5 49. BD*( 2) N 6- C 7 13.60 0.27 0.054 22. BD ( 2) C 4- C 5 79. RY ( 4) C 3 0.52 2.15 0.030 22. BD ( 2) C 4- C 5 81. RY ( 6) C 3 0.79 1.46 0.030 22. BD ( 2) C 4- C 5 108. RY ( 3) N 6 0.95 1.13 0.029 23. BD ( 1) C 4- H 12 38. BD*( 1) N 2- C 3 0.65 0.97 0.022 23. BD ( 1) C 4- H 12 40. BD*( 1) C 3- C 4 0.50 1.04 0.020 23. BD ( 1) C 4- H 12 41. BD*( 1) C 3- C 8 3.03 1.04 0.050 23. BD ( 1) C 4- H 12 43. BD*( 1) C 4- C 5 0.67 1.08 0.024 23. BD ( 1) C 4- H 12 46. BD*( 1) C 5- N 6 3.95 1.04 0.057 23. BD ( 1) C 4- H 12 77. RY ( 2) C 3 1.03 1.85 0.039 23. BD ( 1) C 4- H 12 97. RY ( 2) C 5 0.81 1.52 0.031 24. BD ( 1) C 5- N 6 43. BD*( 1) C 4- C 5 0.92 1.27 0.031 24. BD ( 1) C 5- N 6 45. BD*( 1) C 4- H 12 1.30 1.16 0.035 24. BD ( 1) C 5- N 6 48. BD*( 1) N 6- C 7 0.52 1.24 0.023 24. BD ( 1) C 5- N 6 51. BD*( 1) C 7- H 10 2.32 1.16 0.046 24. BD ( 1) C 5- N 6 87. RY ( 2) C 4 0.81 1.56 0.032 24. BD ( 1) C 5- N 6 117. RY ( 2) C 7 3.04 1.71 0.064 25. BD ( 1) C 5- H 11 40. BD*( 1) C 3- C 4 3.79 1.03 0.056 25. BD ( 1) C 5- H 11 48. BD*( 1) N 6- C 7 3.70 1.04 0.055 25. BD ( 1) C 5- H 11 86. RY ( 1) C 4 0.66 1.76 0.030 25. BD ( 1) C 5- H 11 106. RY ( 1) N 6 1.11 1.35 0.035 26. BD ( 1) N 6- C 7 46. BD*( 1) C 5- N 6 0.52 1.24 0.023 26. BD ( 1) N 6- C 7 47. BD*( 1) C 5- H 11 2.32 1.16 0.046 26. BD ( 1) N 6- C 7 50. BD*( 1) C 7- C 8 0.92 1.27 0.031 26. BD ( 1) N 6- C 7 52. BD*( 1) C 8- H 9 1.30 1.16 0.035 26. BD ( 1) N 6- C 7 97. RY ( 2) C 5 3.04 1.71 0.064 26. BD ( 1) N 6- C 7 127. RY ( 2) C 8 0.81 1.56 0.032 27. BD ( 2) N 6- C 7 42. BD*( 2) C 3- C 8 12.35 0.30 0.054 27. BD ( 2) N 6- C 7 44. BD*( 2) C 4- C 5 30.12 0.31 0.087 27. BD ( 2) N 6- C 7 98. RY ( 3) C 5 1.55 2.25 0.053 27. BD ( 2) N 6- C 7 100. RY ( 5) C 5 0.89 1.05 0.027 27. BD ( 2) N 6- C 7 129. RY ( 4) C 8 0.53 2.01 0.029 28. BD ( 1) C 7- C 8 38. BD*( 1) N 2- C 3 3.68 1.08 0.056 28. BD ( 1) C 7- C 8 41. BD*( 1) C 3- C 8 1.85 1.14 0.041 28. BD ( 1) C 7- C 8 48. BD*( 1) N 6- C 7 0.67 1.15 0.025 28. BD ( 1) C 7- C 8 51. BD*( 1) C 7- H 10 0.90 1.07 0.028 28. BD ( 1) C 7- C 8 52. BD*( 1) C 8- H 9 1.35 1.07 0.034 28. BD ( 1) C 7- C 8 76. RY ( 1) C 3 1.03 1.75 0.038 28. BD ( 1) C 7- C 8 77. RY ( 2) C 3 0.97 1.96 0.039 28. BD ( 1) C 7- C 8 106. RY ( 1) N 6 0.54 1.46 0.025 28. BD ( 1) C 7- C 8 107. RY ( 2) N 6 1.05 1.77 0.038 29. BD ( 1) C 7- H 10 41. BD*( 1) C 3- C 8 3.79 1.03 0.056 29. BD ( 1) C 7- H 10 46. BD*( 1) C 5- N 6 3.70 1.04 0.055 29. BD ( 1) C 7- H 10 106. RY ( 1) N 6 1.11 1.35 0.035 29. BD ( 1) C 7- H 10 126. RY ( 1) C 8 0.66 1.76 0.030 30. BD ( 1) C 8- H 9 38. BD*( 1) N 2- C 3 0.65 0.97 0.022 30. BD ( 1) C 8- H 9 40. BD*( 1) C 3- C 4 3.03 1.04 0.050 30. BD ( 1) C 8- H 9 41. BD*( 1) C 3- C 8 0.50 1.04 0.020 30. BD ( 1) C 8- H 9 48. BD*( 1) N 6- C 7 3.95 1.04 0.057 30. BD ( 1) C 8- H 9 50. BD*( 1) C 7- C 8 0.67 1.08 0.024 30. BD ( 1) C 8- H 9 77. RY ( 2) C 3 1.03 1.85 0.039 30. BD ( 1) C 8- H 9 117. RY ( 2) C 7 0.81 1.52 0.031 31. BD ( 1) C 13- H 14 34. BD*( 1) C 1- N 2 2.10 0.84 0.038 31. BD ( 1) C 13- H 14 66. RY ( 1) N 2 0.71 1.39 0.028 32. BD ( 1) C 13- H 15 38. BD*( 1) N 2- C 3 3.22 0.99 0.050 33. BD ( 1) C 13- H 16 34. BD*( 1) C 1- N 2 0.73 0.84 0.022 33. BD ( 1) C 13- H 16 66. RY ( 1) N 2 0.98 1.39 0.033 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H10N2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22635 2. CR ( 1) N 2 2.00000 -14.36407 3. CR ( 1) C 3 2.00000 -10.23654 4. CR ( 1) C 4 2.00000 -10.18082 5. CR ( 1) C 5 2.00000 -10.20694 6. CR ( 1) N 6 2.00000 -14.30399 7. CR ( 1) C 7 2.00000 -10.20694 8. CR ( 1) C 8 2.00000 -10.18082 9. CR ( 1) C 13 1.99999 -10.22635 10. LP ( 1) N 2 1.72123 -0.23936 42(v),36(v),55(v),35(v) 53(v),78(v),57(v),141(v) 11. LP ( 1) N 6 1.92451 -0.27361 43(v),50(v),47(v),51(v) 96(v),116(v),99(v),119(v) 12. BD ( 1) C 1- N 2 1.98856 -0.64466 41(v),76(v),38(g),140(v) 53(v) 13. BD ( 1) C 1- H 17 1.99058 -0.49239 39(v),66(v) 14. BD ( 1) C 1- H 18 1.99258 -0.49092 66(v),39(v) 15. BD ( 1) C 1- H 19 1.99071 -0.49867 38(v) 16. BD ( 1) N 2- C 3 1.98597 -0.69861 40(g),41(g),56(v),140(v) 43(v),50(v),34(g),39(g) 37(v),54(v),86(v),126(v) 17. BD ( 1) N 2- C 13 1.98856 -0.64466 40(v),76(v),38(g),56(v) 35(v) 18. BD ( 1) C 3- C 4 1.97410 -0.58247 39(v),41(g),52(v),47(v) 43(g),96(v),45(g),67(v) 38(g),126(v) 19. BD ( 1) C 3- C 8 1.97410 -0.58247 34(v),40(g),45(v),51(v) 50(g),116(v),52(g),67(v) 38(g),86(v) 20. BD ( 2) C 3- C 8 1.61272 -0.24018 49(v),44(v),120(v),88(v) 42(g),66(v),129(g) 21. BD ( 1) C 4- C 5 1.98477 -0.58717 38(v),40(g),45(g),107(v) 76(v),77(v),47(g),46(g) 106(v) 22. BD ( 2) C 4- C 5 1.71105 -0.24300 42(v),49(v),108(v),81(v) 44(g),79(v) 23. BD ( 1) C 4- H 12 1.98026 -0.48400 46(v),41(v),77(v),97(v) 43(g),38(v),40(g) 24. BD ( 1) C 5- N 6 1.98597 -0.67518 117(v),51(v),45(v),43(g) 87(v),48(g) 25. BD ( 1) C 5- H 11 1.98262 -0.47537 40(v),48(v),106(v),86(v) 26. BD ( 1) N 6- C 7 1.98597 -0.67518 97(v),47(v),52(v),50(g) 127(v),46(g) 27. BD ( 2) N 6- C 7 1.72132 -0.27026 44(v),42(v),98(v),100(v) 129(v) 28. BD ( 1) C 7- C 8 1.98477 -0.58717 38(v),41(g),52(g),107(v) 76(v),77(v),51(g),48(g) 106(v) 29. BD ( 1) C 7- H 10 1.98262 -0.47537 41(v),46(v),106(v),126(v) 30. BD ( 1) C 8- H 9 1.98025 -0.48400 48(v),40(v),77(v),117(v) 50(g),38(v),41(g) 31. BD ( 1) C 13- H 14 1.99058 -0.49239 34(v),66(v) 32. BD ( 1) C 13- H 15 1.99071 -0.49867 38(v) 33. BD ( 1) C 13- H 16 1.99258 -0.49092 66(v),34(v) ------ non-Lewis ---------------------------------- 34. BD*( 1) C 1- N 2 0.01360 0.35180 35. BD*( 1) C 1- H 17 0.01536 0.43501 36. BD*( 1) C 1- H 18 0.02162 0.42921 37. BD*( 1) C 1- H 19 0.00488 0.44229 38. BD*( 1) N 2- C 3 0.02995 0.48934 39. BD*( 1) N 2- C 13 0.01360 0.35180 40. BD*( 1) C 3- C 4 0.02117 0.55711 41. BD*( 1) C 3- C 8 0.02117 0.55711 42. BD*( 2) C 3- C 8 0.43028 0.03146 43. BD*( 1) C 4- C 5 0.02397 0.59775 44. BD*( 2) C 4- C 5 0.31527 0.04269 45. BD*( 1) C 4- H 12 0.01269 0.48091 46. BD*( 1) C 5- N 6 0.01397 0.56026 47. BD*( 1) C 5- H 11 0.02103 0.48717 48. BD*( 1) N 6- C 7 0.01397 0.56026 49. BD*( 2) N 6- C 7 0.41187 0.02985 50. BD*( 1) C 7- C 8 0.02397 0.59775 51. BD*( 1) C 7- H 10 0.02103 0.48717 52. BD*( 1) C 8- H 9 0.01268 0.48091 53. BD*( 1) C 13- H 14 0.01536 0.43501 54. BD*( 1) C 13- H 15 0.00488 0.44229 55. BD*( 1) C 13- H 16 0.02162 0.42921 56. RY ( 1) C 1 0.00268 0.89328 57. RY ( 2) C 1 0.00155 1.58176 58. RY ( 3) C 1 0.00074 0.82178 59. RY ( 4) C 1 0.00028 1.16218 60. RY ( 5) C 1 0.00009 1.64760 61. RY ( 6) C 1 0.00002 2.14311 62. RY ( 7) C 1 0.00001 2.06744 63. RY ( 8) C 1 0.00001 2.71796 64. RY ( 9) C 1 0.00000 2.80460 65. RY (10) C 1 0.00000 1.73784 66. RY ( 1) N 2 0.00491 0.89724 67. RY ( 2) N 2 0.00158 1.72931 68. RY ( 3) N 2 0.00083 1.84287 69. RY ( 4) N 2 0.00056 1.80760 70. RY ( 5) N 2 0.00032 1.92164 71. RY ( 6) N 2 0.00029 1.91028 72. RY ( 7) N 2 0.00012 2.03002 73. RY ( 8) N 2 0.00008 2.08743 74. RY ( 9) N 2 0.00001 3.12199 75. RY (10) N 2 0.00000 2.62633 76. RY ( 1) C 3 0.00664 1.15980 77. RY ( 2) C 3 0.00381 1.36901 78. RY ( 3) C 3 0.00245 1.64539 79. RY ( 4) C 3 0.00075 1.90336 80. RY ( 5) C 3 0.00051 0.95253 81. RY ( 6) C 3 0.00030 1.22158 82. RY ( 7) C 3 0.00012 2.43788 83. RY ( 8) C 3 0.00009 3.28504 84. RY ( 9) C 3 0.00003 2.89448 85. RY (10) C 3 0.00000 2.30754 86. RY ( 1) C 4 0.00320 1.28508 87. RY ( 2) C 4 0.00178 0.88444 88. RY ( 3) C 4 0.00078 0.71054 89. RY ( 4) C 4 0.00041 1.86951 90. RY ( 5) C 4 0.00035 1.11267 91. RY ( 6) C 4 0.00007 2.50815 92. RY ( 7) C 4 0.00004 3.28152 93. RY ( 8) C 4 0.00002 1.80080 94. RY ( 9) C 4 0.00001 2.98562 95. RY (10) C 4 0.00000 2.31260 96. RY ( 1) C 5 0.00745 0.94121 97. RY ( 2) C 5 0.00507 1.03761 98. RY ( 3) C 5 0.00138 1.98136 99. RY ( 4) C 5 0.00067 1.71866 100. RY ( 5) C 5 0.00045 0.78292 101. RY ( 6) C 5 0.00019 1.59242 102. RY ( 7) C 5 0.00010 3.55168 103. RY ( 8) C 5 0.00001 2.67408 104. RY ( 9) C 5 0.00000 1.73861 105. RY (10) C 5 0.00000 2.26938 106. RY ( 1) N 6 0.00444 0.87146 107. RY ( 2) N 6 0.00194 1.18168 108. RY ( 3) N 6 0.00068 0.88734 109. RY ( 4) N 6 0.00042 1.94234 110. RY ( 5) N 6 0.00014 2.56323 111. RY ( 6) N 6 0.00004 1.73704 112. RY ( 7) N 6 0.00002 2.64682 113. RY ( 8) N 6 0.00000 2.09193 114. RY ( 9) N 6 0.00000 2.08809 115. RY (10) N 6 0.00000 3.45396 116. RY ( 1) C 7 0.00745 0.94121 117. RY ( 2) C 7 0.00507 1.03761 118. RY ( 3) C 7 0.00159 1.92834 119. RY ( 4) C 7 0.00067 1.71903 120. RY ( 5) C 7 0.00043 0.83431 121. RY ( 6) C 7 0.00019 1.59242 122. RY ( 7) C 7 0.00010 3.55167 123. RY ( 8) C 7 0.00001 2.67395 124. RY ( 9) C 7 0.00000 1.73831 125. RY (10) C 7 0.00000 2.26932 126. RY ( 1) C 8 0.00320 1.28510 127. RY ( 2) C 8 0.00178 0.88445 128. RY ( 3) C 8 0.00086 0.81279 129. RY ( 4) C 8 0.00039 1.73941 130. RY ( 5) C 8 0.00035 1.14011 131. RY ( 6) C 8 0.00007 2.50816 132. RY ( 7) C 8 0.00004 3.28148 133. RY ( 8) C 8 0.00002 1.80095 134. RY ( 9) C 8 0.00001 2.98564 135. RY (10) C 8 0.00000 2.31260 136. RY ( 1) H 9 0.00102 0.64722 137. RY ( 1) H 10 0.00111 0.59410 138. RY ( 1) H 11 0.00111 0.59410 139. RY ( 1) H 12 0.00102 0.64722 140. RY ( 1) C 13 0.00268 0.89328 141. RY ( 2) C 13 0.00155 1.58176 142. RY ( 3) C 13 0.00074 0.82178 143. RY ( 4) C 13 0.00028 1.16218 144. RY ( 5) C 13 0.00009 1.64760 145. RY ( 6) C 13 0.00002 2.14311 146. RY ( 7) C 13 0.00001 2.06744 147. RY ( 8) C 13 0.00001 2.71796 148. RY ( 9) C 13 0.00000 2.80460 149. RY (10) C 13 0.00000 1.73784 150. RY ( 1) H 14 0.00151 0.67054 151. RY ( 1) H 15 0.00057 0.64638 152. RY ( 1) H 16 0.00225 0.64758 153. RY ( 1) H 17 0.00151 0.67054 154. RY ( 1) H 18 0.00225 0.64758 155. RY ( 1) H 19 0.00057 0.64638 ------------------------------- Total Lewis 64.41706 ( 97.6016%) Valence non-Lewis 1.48394 ( 2.2484%) Rydberg non-Lewis 0.09900 ( 0.1500%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 6 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 13 S 3 4 D 3 8 D 4 5 S 4 12 S 5 6 S 5 11 D 6 7 S 7 8 S 7 10 S 8 9 S 13 14 S 13 15 S 13 16 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3195173 words of 99915369 available 61 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 61 bonding pattern(s); 14 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 2.29 kcal/mol for reference 3 Delocalization list threshold set to 167.81 kcal/mol for reference 4 Delocalization list threshold set to 25.12 kcal/mol for reference 5 Delocalization list threshold set to 1.30 kcal/mol for reference 6 Delocalization list threshold set to 1.00 kcal/mol for reference 7 Delocalization list threshold set to 1.53 kcal/mol for reference 8 Delocalization list threshold set to 5.13 kcal/mol for reference 9 Delocalization list threshold set to 5.13 kcal/mol for reference 10 Delocalization list threshold set to 2.29 kcal/mol for reference 11 Delocalization list threshold set to 167.81 kcal/mol for reference 12 Delocalization list threshold set to 1.30 kcal/mol for reference 13 Delocalization list threshold set to 25.12 kcal/mol for reference 14 Reference 1: rho*=1.58294, f(w)=0.96962 converged after 99 iterations Reference 2: rho*=1.58294, f(w)=0.96962 converged after 99 iterations Reference 3: rho*=1.88309, f(w)=0.95527 converged after 120 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 4: rho*=2.09898, f(w)=0.51522 converged after 2 iterations Reference 5: rho*=2.19730, f(w)=0.90797 converged after 23 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 6: rho*=2.19730, f(w)=0.95284 converged after 108 iterations low weight, neglected in multi-reference treatment Reference 7: rho*=1.78628, f(w)=0.88421 converged after 38 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 8: rho*=2.00216, f(w)=0.89201 converged after 133 iterations low weight, neglected in multi-reference treatment Reference 9: rho*=2.10049, f(w)=0.92379 converged after 34 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 10: rho*=2.10049, f(w)=0.92379 converged after 34 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 11: rho*=1.88309, f(w)=0.95527 converged after 120 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 12: rho*=2.09898, f(w)=0.51522 converged after 2 iterations Reference 13: rho*=2.19730, f(w)=0.95294 converged after 107 iterations low weight, neglected in multi-reference treatment Reference 14: rho*=2.19730, f(w)=0.90797 converged after 23 iterations Warning: reference structure has lower weight than 5 of the secondaries Multi-ref(11): D(W)=0.03719, F(W)=0.02030 converged after 222 iterations 10 reference structures have low weight (<35.0% of 13.6%); discarded Multi-ref( 4): D(W)=0.03727, F(W)=0.01809 converged after 213 iterations Delocalization list threshold set to 1.53 kcal/mol for reference 4 Reference 4: rho*=2.00216, f(w)=0.89201 converged after 132 iterations low weight, neglected in multi-reference treatment 1 reference structure has low weight (<35.0% of 13.7%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.40359 1.58294 0.07448 0.96962 0.97741 0.97741 2 0.40359 1.58294 0.07448 0.96962 0.97741 0.97741 3 0.09641 1.88309 0.10759 0.95527 0.95774 0.95774 11 0.09641 1.88309 0.10759 0.95527 0.95774 0.95774 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2. N 1 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 3. C 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 1 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 1 0 0 0 0 0 0 6. N 0 0 0 0 1 1 2 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 8. C 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. C 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. N 0 0 3. C 0 0 4. C 0 0 5. C 0 0 6. N 0 0 7. C 0 0 8. C 0 0 9. H 0 0 10. H 0 0 11. H 0 0 12. H 0 0 13. C 0 0 14. H 0 0 15. H 0 0 16. H 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 24.86 2* 24.86 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8 3 5.94 ( C 3- C 8), ( N 6- C 7), C 7- C 8, N 6 4* 5.14 N 2- C 3, ( C 3- C 8), ( N 2), C 8 5* 5.14 N 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, ( N 2), C 4 6 2.99 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5 7 2.99 ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7 8 1.70 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 8 9 1.70 ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 4 10 1.68 N 2- C 3, ( C 3- C 8), ( N 6- C 7), C 7- C 8, ( N 2), N 6 11 1.36 N 2- C 3, ( C 3- C 8), ( C 4- C 5), ( N 2), C 4, C 8 12 1.36 N 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), ( N 2), C 4, C 8 13 1.30 N 2- C 3, ( C 3- C 8), ( C 4- C 5), ( N 2), C 4, C 5 14 1.30 N 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), ( N 2), C 7, C 8 15 0.46 ( C 4- C 5), C 5- N 6, C 4, ( N 6) 16 0.46 N 6- C 7, ( C 7- C 8), ( N 6), C 8 17 0.46 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- N 6, C 5- N 6, ( N 6- C 7), C 7- C 8, C 4, ( N 6) 18 0.46 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6), C 8 19 0.44 C 1- N 2, ( C 1- H 18), ( N 2), H 18 20 0.44 N 2- C 13, ( C 13- H 16), ( N 2), H 16 21 0.44 C 1- N 2, ( C 1- H 18), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, ( N 2), H 18 22 0.44 N 2- C 13, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, ( C 13- H 16), ( N 2), H 16 23 0.42 ( C 3- C 8), ( N 6- C 7), C 7- C 8, C 3 24 0.31 C 1- N 2, ( C 1- H 17), ( N 2), H 17 25 0.31 N 2- C 13, ( C 13- H 14), ( N 2), H 14 26 0.31 C 1- N 2, ( C 1- H 17), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, ( N 2), H 17 27 0.31 N 2- C 13, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, ( C 13- H 14), ( N 2), H 14 28 0.28 C 5- N 6, ( C 5- H 11), ( N 6), H 11 29 0.28 N 6- C 7, ( C 7- H 10), ( N 6), H 10 30 0.28 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, C 5- N 6, ( C 5- H 11), ( N 6- C 7), C 7- C 8, ( N 6), H 11 31 0.28 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, C 7- C 8, ( C 7- H 10), ( N 6), H 10 32 0.25 N 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 2), C 4, ( N 6), C 8 33 0.21 ( N 2- C 3), C 3- C 4, ( C 4- C 5), N 2 34 0.21 ( N 2- C 3), C 3- C 8, ( C 7- C 8), N 2 35 0.21 ( N 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, N 2 36 0.21 ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5- N 6, ( N 6- C 7), N 2 37 0.19 C 4- C 5, ( C 4- H 12), ( C 5- N 6), N 6 38 0.19 ( N 6- C 7), C 7- C 8, ( C 8- H 9), N 6 39 0.19 C 3- C 4, ( C 3- C 8), ( C 4- H 12), ( N 6- C 7), C 7- C 8, N 6 40 0.19 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), ( N 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), N 6 41 0.18 N 2- C 3, ( N 2- C 13), ( C 3- C 4), C 13 42 0.18 ( C 1- N 2), N 2- C 3, ( C 3- C 8), C 1 43 0.18 N 2- C 3, ( N 2- C 13), ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, C 13 44 0.18 ( C 1- N 2), N 2- C 3, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, C 1 45 0.17 C 5- N 6, ( C 5- H 11), ( N 6- C 7), C 7 46 0.17 ( C 5- N 6), N 6- C 7, ( C 7- H 10), C 5 47 0.17 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, C 5- N 6, ( C 5- H 11), ( N 6- C 7), ( N 6- C 7), C 7- C 8, C 7 48 0.17 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- H 10), C 5 49 0.15 ( C 1- N 2), N 2- C 3, ( C 3- C 8), C 8 50 0.15 N 2- C 3, ( N 2- C 13), ( C 3- C 4), C 4 51 0.15 ( C 1- N 2), N 2- C 3, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, C 8 52 0.15 N 2- C 3, ( N 2- C 13), ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, C 4 53 0.14 C 1- N 2, ( C 1- H 17), ( N 2- C 13), C 13 54 0.14 ( C 1- N 2), N 2- C 13, ( C 13- H 14), C 1 55 0.14 C 1- N 2, ( C 1- H 17), ( N 2- C 13), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, C 13 56 0.14 ( C 1- N 2), N 2- C 13, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, ( C 13- H 14), C 1 57 0.13 C 3- C 4, ( C 3- C 8), ( C 4- H 12), C 8 58 0.13 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 59 0.13 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 12), C 5- N 6, ( N 6- C 7), C 7- C 8, C 8 60 0.13 ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, ( C 8- H 9), C 4 61 0.13 ( C 5- N 6), N 6- C 7, ( C 7- H 10), H 10 62 0.13 C 5- N 6, ( C 5- H 11), ( N 6- C 7), H 11 63 0.13 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- H 10), H 10 64 0.13 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, C 5- N 6, ( C 5- H 11), ( N 6- C 7), ( N 6- C 7), C 7- C 8, H 11 65 0.13 C 1- N 2, ( C 1- H 19), ( N 2- C 3), C 3 66 0.13 ( N 2- C 3), N 2- C 13, ( C 13- H 15), C 3 67 0.13 C 1- N 2, ( C 1- H 19), ( N 2- C 3), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, C 3 68 0.13 ( N 2- C 3), N 2- C 13, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, ( C 13- H 15), C 3 69 0.13 N 2- C 3, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- N 6, C 5- N 6, ( N 6- C 7), C 7- C 8, ( N 2), C 4, C 4, ( N 6) 70 0.13 N 2- C 3, ( C 3- C 8), N 6- C 7, ( C 7- C 8), ( N 2), ( N 6), C 8, C 8 71 0.12 ( C 4- C 5), C 5- N 6, ( N 6- C 7), ( N 2), C 4, C 7 72 0.12 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( N 2), C 5, C 8 73 0.11 ( C 3- C 4), C 4- C 5, ( C 5- H 11), C 3 74 0.11 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 75 0.11 ( C 3- C 8), C 5- N 6, ( C 5- H 11), ( N 6- C 7), C 7- C 8, C 3 76 0.11 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), C 3 77 0.11 C 4- C 5, ( C 4- H 12), ( C 5- N 6), H 12 78 0.11 ( N 6- C 7), C 7- C 8, ( C 8- H 9), H 9 79 0.11 C 3- C 4, ( C 3- C 8), ( C 4- H 12), ( N 6- C 7), C 7- C 8, H 12 80 0.11 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), ( N 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), H 9 81 0.10 ( N 2- C 3), ( C 3- C 4), C 3, C 4 82 0.10 ( N 2- C 3), ( C 3- C 8), C 3, C 8 83 0.10 ( N 2- C 3), ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, C 3, C 4 84 0.10 ( N 2- C 3), C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- N 6, ( N 6- C 7), C 7- C 8, C 3, C 8 85-158 3.54 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0084 1.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. N t 1.0106 0.7773 1.1950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7479 --- 0.8091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2626 --- 0.3859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.1950 0.0206 1.3543 0.0000 0.0000 0.0000 1.3543 0.0000 c 0.0000 0.8091 --- 1.2224 0.0000 0.0000 0.0000 1.2224 0.0000 i 0.0000 0.3859 --- 0.1318 0.0000 0.0000 0.0000 0.1318 0.0000 4. C t 0.0000 0.0000 1.3543 0.1480 1.4580 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.2224 --- 1.3300 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1318 --- 0.1279 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4580 0.0497 1.4712 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3300 --- 1.1368 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1279 --- 0.3344 0.0000 0.0000 0.0000 6. N t 0.0000 0.0000 0.0000 0.0000 1.4712 1.0489 1.4712 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.1368 --- 1.1368 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.3344 --- 0.3344 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4712 0.0497 1.4580 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.1368 --- 1.3300 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.3344 --- 0.1279 0.0000 8. C t 0.0000 0.0000 1.3543 0.0000 0.0000 0.0000 1.4580 0.1480 0.9859 c 0.0000 0.0000 1.2224 0.0000 0.0000 0.0000 1.3300 --- 0.7500 i 0.0000 0.0000 0.1318 0.0000 0.0000 0.0000 0.1279 --- 0.2359 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9859 0.0061 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7500 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2359 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9813 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7578 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2235 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.9813 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7578 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2235 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7500 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2359 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 1.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9903 0.9900 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7552 0.7591 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2351 0.2309 2. N t 0.0000 0.0000 0.0000 1.0106 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7479 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2626 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.9813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0084 0.9903 0.9970 0.9900 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.7552 0.7628 0.7591 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.2351 0.2342 0.2309 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9903 0.0069 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7552 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2351 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7628 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2342 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.9900 0.0000 0.0000 0.0100 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7591 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2309 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 ---- ------ 1. C t 0.9970 c 0.7628 i 0.2342 2. N t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. N t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. C t 0.0000 c 0.0000 i 0.0000 14. H t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0000 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9878 3.0250 0.9628 2. N 3.2161 2.3050 0.9111 3. C 3.9035 3.2540 0.6495 4. C 3.7981 3.3025 0.4956 5. C 3.9104 3.2246 0.6859 6. N 2.9424 2.2735 0.6689 7. C 3.9104 3.2246 0.6859 8. C 3.7981 3.3025 0.4956 9. H 0.9859 0.7500 0.2359 10. H 0.9813 0.7578 0.2235 11. H 0.9813 0.7578 0.2235 12. H 0.9859 0.7500 0.2359 13. C 3.9878 3.0250 0.9628 14. H 0.9903 0.7552 0.2351 15. H 0.9970 0.7628 0.2342 16. H 0.9900 0.7591 0.2309 17. H 0.9903 0.7552 0.2351 18. H 0.9900 0.7591 0.2309 19. H 0.9970 0.7628 0.2342 $NRTSTR STR ! Wgt = 24.86% LONE 2 1 6 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 13 S 3 4 D 3 8 D 4 5 S 4 12 S 5 6 S 5 11 D 6 7 S 7 8 S 7 10 S 8 9 S 13 14 S 13 15 S 13 16 END END STR ! Wgt = 24.86% LONE 2 1 6 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 13 D 3 4 S 3 8 S 4 5 S 4 12 D 5 6 S 5 11 S 6 7 D 7 8 S 7 10 S 8 9 S 13 14 S 13 15 S 13 16 END END STR ! Wgt = 5.14% LONE 6 1 8 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 13 S 3 4 S 3 8 D 4 5 S 4 12 S 5 6 S 5 11 D 6 7 S 7 8 S 7 10 S 8 9 S 13 14 S 13 15 S 13 16 END END STR ! Wgt = 5.14% LONE 4 1 6 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 13 S 3 4 S 3 8 S 4 5 S 4 12 D 5 6 S 5 11 S 6 7 D 7 8 S 7 10 S 8 9 S 13 14 S 13 15 S 13 16 END END $END Maximum scratch memory used by NBO was 3493250 words (26.65 MB) Maximum scratch memory used by G09NBO was 134635 words (1.03 MB) Read Unf file /scratch/webmo-13362/379275/Gau-22072.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H6N2 4-dimethylaminopyridine Cs NAtoms= 19 NBasis= 155 NBsUse= 155 ICharg= 0 Multip= 1 NE= 66 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 N= 19 0 0 0 0 Recovered energy= -382.257305898 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C7H10N2\BESSELMAN\27-May-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C5H6N2 4-dimethylaminopyridine Cs\\0,1\C\N,1,1.453807595\C,2,1.378752 349,1,119.7200668\C,3,1.413781407,2,122.1005452,1,7.14716282,0\C,4,1.3 89988098,3,119.3832218,2,178.8994846,0\N,5,1.340205448,4,125.0960501,3 ,0.37014087,0\C,6,1.340205448,5,115.2368887,4,0.15928223,0\C,3,1.41378 1407,4,115.7984409,5,-0.85629153,0\H,8,1.083306355,3,121.5064998,4,-17 9.0293481,0\H,7,1.089737342,6,115.8871333,5,179.6364483,0\H,5,1.089737 342,6,115.8871333,7,-179.6364483,0\H,4,1.083306355,5,119.1101814,6,-17 9.5182613,0\C,2,1.453807595,3,119.7200668,4,173.1124026,0\H,13,1.09670 1996,2,111.0548408,3,59.13219371,0\H,13,1.091494163,2,109.1081236,3,17 7.655295,0\H,13,1.10084427,2,112.5924755,3,-62.16632485,0\H,1,1.096701 996,2,111.0548408,3,-59.13219371,0\H,1,1.10084427,2,112.5924755,3,62.1 6632485,0\H,1,1.091494163,2,109.1081236,3,-177.655295,0\\Version=EM64L -G09RevD.01\State=1-A'\HF=-382.2573059\RMSD=6.017e-09\Dipole=-1.541112 1,-0.1059813,-0.8947718\Quadrupole=-0.8672404,-1.9138312,2.7810716,0.5 47635,-3.0476932,-0.6117017\PG=CS [SG(C1N2),X(C6H10)]\\@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 3 minutes 45.1 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon May 27 06:08:01 2019.