Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556636/Gau-8122.inp" -scrdir="/scratch/webmo-13362/556636/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8123. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------------------------------------------- C9H11N2(+1) alpha-aminonitrile protonated at nitrile in water ------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 0. C 1.40862 0.3926 -0.39214 C 2.13172 -0.38022 -1.31369 C 3.41951 -0.00616 -1.69773 C 4.00294 1.14723 -1.1654 C 3.29347 1.92121 -0.24551 C 2.00398 1.54537 0.13832 H 1.46167 2.14649 0.86419 H 3.74262 2.815 0.17827 H 5.00683 1.43701 -1.46279 H 3.96912 -0.61716 -2.40823 H 1.68849 -1.28452 -1.7249 C -1.06938 0.36707 -1.07102 N -2.45422 0.05867 -0.77397 H -2.69382 -0.8638 -1.12492 H -2.62974 0.08338 0.22758 C -1.03175 1.8265 -1.35645 N -1.06268 2.95574 -1.55252 H -1.08662 3.94906 -1.7356 H -0.79036 -0.09671 -2.02451 H -0.09105 -1.08447 0.12174 H -0.28618 0.4634 0.95007 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 1.408624 0.392596 -0.392139 3 6 0 2.131722 -0.380222 -1.313686 4 6 0 3.419510 -0.006156 -1.697727 5 6 0 4.002944 1.147226 -1.165399 6 6 0 3.293468 1.921214 -0.245511 7 6 0 2.003983 1.545366 0.138316 8 1 0 1.461670 2.146491 0.864188 9 1 0 3.742624 2.814995 0.178270 10 1 0 5.006829 1.437012 -1.462792 11 1 0 3.969118 -0.617164 -2.408226 12 1 0 1.688493 -1.284515 -1.724903 13 6 0 -1.069376 0.367068 -1.071017 14 7 0 -2.454218 0.058673 -0.773968 15 1 0 -2.693821 -0.863800 -1.124917 16 1 0 -2.629739 0.083384 0.227582 17 6 0 -1.031748 1.826496 -1.356446 18 7 0 -1.062677 2.955740 -1.552524 19 1 0 -1.086625 3.949055 -1.735597 20 1 0 -0.790361 -0.096708 -2.024514 21 1 0 -0.091045 -1.084466 0.121737 22 1 0 -0.286183 0.463401 0.950069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513977 0.000000 3 C 2.532702 1.403341 0.000000 4 C 3.817769 2.430478 1.394923 0.000000 5 C 4.324100 2.810319 2.420033 1.397876 0.000000 6 C 3.820768 2.431216 2.790566 2.416521 1.395925 7 C 2.534410 1.401682 2.415060 2.789622 2.419511 8 H 2.736919 2.158082 3.402408 3.876911 3.402327 9 H 4.686492 3.411882 3.876899 3.403331 2.157468 10 H 5.410462 3.896689 3.404528 2.158126 1.086372 11 H 4.683411 3.411796 2.151786 1.086374 2.158434 12 H 2.734278 2.160391 1.087795 2.152060 3.403394 13 C 1.557364 2.569438 3.296113 4.547764 5.132834 14 N 2.574035 3.896004 4.638402 5.946277 6.559962 15 H 3.044382 4.352649 4.853385 6.199716 6.992319 16 H 2.640885 4.097321 5.026127 6.348878 6.860367 17 C 2.498107 2.990213 3.857327 4.825845 5.083899 18 N 3.503714 3.744800 4.624918 5.374376 5.392690 19 H 4.448380 4.547477 5.410952 5.995864 5.837729 20 H 2.175472 2.782014 3.020633 4.223506 5.026054 21 H 1.095069 2.166746 2.738082 4.098438 4.837139 22 H 1.095113 2.163078 3.417975 4.578588 4.831090 6 7 8 9 10 6 C 0.000000 7 C 1.396910 0.000000 8 H 2.153524 1.087357 0.000000 9 H 1.086359 2.153236 2.473890 0.000000 10 H 2.156810 3.404757 4.299575 2.487998 0.000000 11 H 3.402529 3.875973 4.963243 4.303600 2.488037 12 H 3.878304 3.402844 4.304259 4.964625 4.299624 13 C 4.704385 3.506623 3.649323 5.541517 6.182114 14 N 6.065000 4.787283 4.730404 6.848717 7.618498 15 H 6.661628 5.428554 5.503317 7.527261 8.044122 16 H 6.219792 4.859706 4.626154 6.933335 7.937685 17 C 4.466614 3.395440 3.354213 5.111469 6.052059 18 N 4.664175 3.775248 3.587159 5.109440 6.257275 19 H 5.051506 4.340637 4.062256 5.317013 6.596587 20 H 4.890247 3.896485 4.295135 5.820500 6.022893 21 H 4.541356 3.362355 3.660770 5.468639 5.903973 22 H 4.045804 2.659784 2.427995 4.728314 5.897948 11 12 13 14 15 11 H 0.000000 12 H 2.472557 0.000000 13 C 5.305022 3.280417 0.000000 14 N 6.662342 4.457632 1.449529 0.000000 15 H 6.789880 4.443159 2.038814 1.015643 0.000000 16 H 7.140250 4.932593 2.049773 1.017114 1.652428 17 C 5.664484 4.148959 1.487554 2.342627 3.170770 18 N 6.230315 5.057511 2.633081 3.306892 4.175208 19 H 6.845679 5.923820 3.643157 4.234396 5.110732 20 H 4.803202 2.765026 1.096401 2.087206 2.240729 21 H 4.806663 2.572325 2.118194 2.773741 2.894354 22 H 5.527509 3.756332 2.169668 2.799372 3.444379 16 17 18 19 20 16 H 0.000000 17 C 2.846254 0.000000 18 N 3.724901 1.146558 0.000000 19 H 4.602031 2.156855 1.010329 0.000000 20 H 2.913362 2.050194 3.100705 4.066871 0.000000 21 H 2.796434 3.397594 4.480009 5.456849 2.463961 22 H 2.481664 2.780990 3.616306 4.472504 3.068560 21 22 21 H 0.000000 22 H 1.766382 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868702 -0.872533 0.848686 2 6 0 0.539922 -0.479937 0.456547 3 6 0 1.263020 -1.252755 -0.465000 4 6 0 2.550808 -0.878689 -0.849041 5 6 0 3.134242 0.274693 -0.316713 6 6 0 2.424766 1.048681 0.603175 7 6 0 1.135281 0.672833 0.987002 8 1 0 0.592968 1.273958 1.712874 9 1 0 2.873922 1.942462 1.026956 10 1 0 4.138127 0.564479 -0.614106 11 1 0 3.100416 -1.489697 -1.559540 12 1 0 0.819791 -2.157048 -0.876217 13 6 0 -1.938078 -0.505465 -0.222331 14 7 0 -3.322920 -0.813860 0.074718 15 1 0 -3.562523 -1.736333 -0.276231 16 1 0 -3.498441 -0.789149 1.076268 17 6 0 -1.900450 0.953963 -0.507760 18 7 0 -1.931379 2.083207 -0.703838 19 1 0 -1.955327 3.076522 -0.886911 20 1 0 -1.659063 -0.969241 -1.175828 21 1 0 -0.959747 -1.956999 0.970423 22 1 0 -1.154885 -0.409132 1.798755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1078484 0.6784204 0.5919113 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+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 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 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 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 **** 18 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 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.4807091017 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 1161 331. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 507. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1191 251. Error on total polarization charges = 0.00655 SCF Done: E(RB3LYP) = -458.865964168 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.47705 -14.35926 -10.36945 -10.30628 -10.22465 Alpha occ. eigenvalues -- -10.21234 -10.20025 -10.19993 -10.19838 -10.19811 Alpha occ. eigenvalues -- -10.19751 -1.04660 -0.94418 -0.86704 -0.80955 Alpha occ. eigenvalues -- -0.76103 -0.75283 -0.72348 -0.68633 -0.61547 Alpha occ. eigenvalues -- -0.59733 -0.57084 -0.53006 -0.51573 -0.49424 Alpha occ. eigenvalues -- -0.48147 -0.46738 -0.46066 -0.44730 -0.42759 Alpha occ. eigenvalues -- -0.42377 -0.41692 -0.39414 -0.36992 -0.35455 Alpha occ. eigenvalues -- -0.34830 -0.28917 -0.26021 -0.25557 Alpha virt. eigenvalues -- -0.06869 -0.06395 -0.01478 -0.01107 0.04249 Alpha virt. eigenvalues -- 0.07525 0.08938 0.09887 0.11669 0.12649 Alpha virt. eigenvalues -- 0.13669 0.15073 0.15982 0.16512 0.16925 Alpha virt. eigenvalues -- 0.18971 0.19425 0.21591 0.23342 0.25524 Alpha virt. eigenvalues -- 0.29178 0.30014 0.31664 0.32513 0.33936 Alpha virt. eigenvalues -- 0.43564 0.45323 0.46660 0.48581 0.51229 Alpha virt. eigenvalues -- 0.52589 0.53396 0.54116 0.55714 0.56970 Alpha virt. eigenvalues -- 0.58500 0.58911 0.59400 0.60806 0.60984 Alpha virt. eigenvalues -- 0.62924 0.63265 0.65621 0.66037 0.67992 Alpha virt. eigenvalues -- 0.69802 0.71793 0.71839 0.74568 0.76504 Alpha virt. eigenvalues -- 0.77656 0.81440 0.82480 0.83372 0.83605 Alpha virt. eigenvalues -- 0.84351 0.86093 0.86785 0.87705 0.89395 Alpha virt. eigenvalues -- 0.90499 0.91019 0.92343 0.94164 0.95181 Alpha virt. eigenvalues -- 0.96110 0.98402 0.99226 1.07764 1.11031 Alpha virt. eigenvalues -- 1.14142 1.16232 1.17072 1.19750 1.24873 Alpha virt. eigenvalues -- 1.27938 1.29883 1.30581 1.37626 1.38755 Alpha virt. eigenvalues -- 1.41589 1.42849 1.43456 1.46673 1.47633 Alpha virt. eigenvalues -- 1.48075 1.48825 1.50350 1.55143 1.59394 Alpha virt. eigenvalues -- 1.64096 1.68545 1.72997 1.76934 1.78461 Alpha virt. eigenvalues -- 1.80461 1.83394 1.84804 1.87751 1.89778 Alpha virt. eigenvalues -- 1.90617 1.92152 1.96004 1.97475 2.03258 Alpha virt. eigenvalues -- 2.03564 2.04616 2.05536 2.10963 2.12824 Alpha virt. eigenvalues -- 2.13380 2.15353 2.18906 2.20858 2.24717 Alpha virt. eigenvalues -- 2.28791 2.29852 2.32816 2.37322 2.39911 Alpha virt. eigenvalues -- 2.43705 2.52593 2.57225 2.60296 2.62602 Alpha virt. eigenvalues -- 2.65021 2.66988 2.71599 2.73309 2.73933 Alpha virt. eigenvalues -- 2.76497 2.79266 2.88052 2.95434 3.04125 Alpha virt. eigenvalues -- 3.23853 3.39654 3.76286 4.05847 4.08579 Alpha virt. eigenvalues -- 4.10863 4.16658 4.17888 4.32445 4.35083 Alpha virt. eigenvalues -- 4.41400 4.68123 4.69259 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.47705 -14.35926 -10.36945 -10.30628 -10.22465 1 1 C 1S -0.00000 0.00001 -0.00008 0.00099 0.99302 2 2S -0.00001 0.00009 -0.00031 -0.00031 0.05059 3 2PX -0.00001 0.00003 0.00007 -0.00012 -0.00010 4 2PY -0.00001 0.00001 -0.00017 0.00001 0.00017 5 2PZ -0.00000 0.00001 0.00012 -0.00006 -0.00035 6 3S 0.00012 -0.00056 0.00040 0.00509 -0.02130 7 3PX -0.00002 -0.00005 -0.00031 -0.00265 -0.00063 8 3PY 0.00003 -0.00010 0.00063 0.00165 -0.00087 9 3PZ -0.00004 0.00008 -0.00037 -0.00115 0.00205 10 4XX 0.00000 -0.00005 -0.00010 -0.00020 -0.00902 11 4YY -0.00001 0.00001 -0.00000 -0.00016 -0.00882 12 4ZZ 0.00000 0.00001 -0.00012 -0.00020 -0.00891 13 4XY -0.00000 -0.00000 -0.00004 -0.00002 -0.00003 14 4XZ 0.00000 -0.00001 0.00004 -0.00006 -0.00004 15 4YZ 0.00000 -0.00000 -0.00004 0.00004 0.00008 16 2 C 1S -0.00000 0.00000 -0.00007 -0.00013 0.00981 17 2S -0.00001 0.00000 -0.00021 -0.00034 0.00036 18 2PX 0.00000 0.00001 0.00006 0.00015 0.00015 19 2PY -0.00000 0.00000 -0.00010 0.00015 0.00008 20 2PZ 0.00000 -0.00000 0.00002 0.00006 -0.00009 21 3S 0.00009 -0.00008 0.00168 0.00225 0.00388 22 3PX 0.00005 -0.00035 0.00035 -0.00035 -0.00348 23 3PY -0.00000 -0.00010 0.00097 -0.00230 -0.00100 24 3PZ -0.00005 0.00009 0.00028 -0.00129 0.00080 25 4XX -0.00001 0.00002 -0.00009 -0.00010 -0.00033 26 4YY -0.00001 -0.00000 -0.00003 -0.00021 -0.00020 27 4ZZ -0.00001 0.00000 -0.00012 -0.00007 -0.00022 28 4XY -0.00000 0.00000 0.00006 -0.00005 -0.00008 29 4XZ -0.00000 -0.00001 -0.00001 -0.00004 0.00011 30 4YZ 0.00000 -0.00000 -0.00001 -0.00002 0.00004 31 3 C 1S 0.00000 -0.00000 0.00001 0.00002 0.00004 32 2S 0.00001 -0.00001 0.00002 0.00016 -0.00008 33 2PX 0.00000 -0.00000 -0.00003 0.00002 0.00013 34 2PY 0.00000 -0.00000 0.00002 -0.00000 0.00003 35 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00004 36 3S -0.00008 0.00020 -0.00016 -0.00191 -0.00089 37 3PX 0.00001 0.00006 -0.00008 0.00128 -0.00130 38 3PY -0.00005 0.00014 -0.00030 -0.00063 -0.00003 39 3PZ -0.00003 0.00006 0.00001 -0.00107 0.00060 40 4XX -0.00000 -0.00000 0.00003 -0.00004 -0.00007 41 4YY -0.00000 0.00000 0.00000 0.00002 0.00005 42 4ZZ 0.00000 -0.00000 0.00004 0.00001 -0.00001 43 4XY 0.00000 0.00000 0.00001 0.00001 -0.00002 44 4XZ 0.00000 0.00000 -0.00002 0.00004 0.00001 45 4YZ -0.00000 0.00001 -0.00000 -0.00003 0.00012 46 4 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00007 47 2S -0.00000 0.00000 -0.00000 -0.00002 -0.00023 48 2PX -0.00000 0.00000 0.00000 -0.00001 0.00001 49 2PY -0.00000 0.00000 0.00000 -0.00003 -0.00000 50 2PZ 0.00000 -0.00000 0.00001 -0.00001 -0.00002 51 3S 0.00004 -0.00012 0.00026 -0.00028 0.00219 52 3PX -0.00001 0.00003 -0.00009 0.00024 -0.00119 53 3PY 0.00002 -0.00004 0.00013 0.00058 0.00011 54 3PZ 0.00001 -0.00004 0.00006 0.00026 0.00075 55 4XX 0.00000 -0.00000 -0.00000 0.00001 0.00003 56 4YY -0.00000 -0.00000 0.00000 -0.00000 -0.00005 57 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 58 4XY -0.00000 0.00000 -0.00001 -0.00000 0.00004 59 4XZ -0.00000 -0.00000 0.00001 -0.00001 -0.00005 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 61 5 C 1S 0.00000 -0.00000 0.00001 -0.00000 0.00000 62 2S 0.00000 -0.00001 0.00002 0.00000 0.00002 63 2PX -0.00000 0.00000 -0.00000 0.00001 0.00002 64 2PY 0.00000 0.00000 -0.00001 0.00002 0.00001 65 2PZ 0.00000 -0.00000 -0.00001 0.00001 -0.00000 66 3S -0.00003 0.00010 -0.00046 -0.00025 -0.00083 67 3PX 0.00002 -0.00005 0.00022 -0.00007 0.00075 68 3PY 0.00001 -0.00001 -0.00001 0.00012 0.00017 69 3PZ 0.00000 0.00002 -0.00009 0.00016 -0.00031 70 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00001 71 4YY -0.00000 -0.00000 0.00000 -0.00001 -0.00000 72 4ZZ 0.00000 -0.00000 0.00000 0.00001 -0.00001 73 4XY -0.00000 0.00000 0.00000 -0.00001 -0.00000 74 4XZ -0.00000 -0.00000 0.00000 -0.00001 -0.00000 75 4YZ -0.00000 0.00000 -0.00001 0.00000 0.00001 76 6 C 1S -0.00000 -0.00000 -0.00000 0.00001 -0.00005 77 2S -0.00000 0.00000 -0.00003 0.00006 -0.00019 78 2PX 0.00000 0.00000 -0.00002 0.00004 0.00002 79 2PY -0.00000 0.00000 0.00000 -0.00001 0.00003 80 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00001 81 3S 0.00002 -0.00011 0.00041 -0.00073 0.00174 82 3PX -0.00001 0.00002 -0.00003 0.00025 -0.00076 83 3PY -0.00000 0.00005 -0.00034 0.00030 -0.00077 84 3PZ -0.00000 0.00003 -0.00023 -0.00003 -0.00005 85 4XX 0.00000 -0.00000 0.00001 -0.00002 0.00002 86 4YY -0.00000 -0.00000 0.00000 0.00000 -0.00002 87 4ZZ -0.00000 -0.00000 -0.00000 0.00001 -0.00005 88 4XY 0.00000 0.00000 0.00001 -0.00002 0.00004 89 4XZ 0.00000 -0.00000 -0.00000 0.00002 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 91 7 C 1S -0.00000 -0.00000 0.00002 -0.00000 -0.00000 92 2S -0.00000 -0.00001 0.00013 -0.00007 -0.00012 93 2PX -0.00000 -0.00000 0.00003 -0.00010 0.00012 94 2PY 0.00000 -0.00000 0.00002 -0.00006 0.00001 95 2PZ -0.00000 0.00000 0.00002 -0.00003 -0.00001 96 3S -0.00002 0.00020 -0.00153 0.00168 -0.00016 97 3PX -0.00002 0.00006 0.00024 0.00028 -0.00091 98 3PY 0.00000 -0.00010 0.00069 -0.00041 -0.00053 99 3PZ 0.00003 -0.00011 0.00046 -0.00028 -0.00007 100 4XX 0.00000 -0.00000 -0.00002 0.00005 -0.00008 101 4YY 0.00000 0.00000 0.00001 0.00005 0.00002 102 4ZZ -0.00000 -0.00000 0.00001 0.00002 -0.00003 103 4XY -0.00000 -0.00000 -0.00003 0.00005 -0.00002 104 4XZ 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 105 4YZ -0.00000 0.00001 -0.00003 0.00001 0.00011 106 8 H 1S 0.00000 0.00000 0.00003 0.00003 -0.00008 107 2S -0.00002 0.00006 -0.00015 0.00005 -0.00005 108 9 H 1S -0.00000 -0.00000 0.00002 0.00000 -0.00000 109 2S 0.00000 -0.00001 0.00010 -0.00007 0.00031 110 10 H 1S -0.00000 0.00000 -0.00000 0.00002 -0.00006 111 2S -0.00000 0.00001 -0.00005 0.00004 -0.00019 112 11 H 1S 0.00000 -0.00000 0.00001 0.00005 -0.00000 113 2S 0.00001 -0.00001 0.00003 0.00015 0.00035 114 12 H 1S 0.00000 0.00000 0.00001 0.00011 -0.00010 115 2S -0.00002 0.00006 -0.00012 -0.00022 0.00006 116 13 C 1S 0.00002 -0.00001 0.00195 0.99333 -0.00123 117 2S -0.00003 0.00008 -0.00027 0.05071 -0.00027 118 2PX 0.00001 -0.00024 0.00001 -0.00026 -0.00002 119 2PY 0.00009 -0.00005 -0.00025 0.00091 -0.00002 120 2PZ -0.00002 0.00004 0.00004 -0.00007 -0.00005 121 3S -0.00080 0.00005 0.01073 -0.02894 0.00427 122 3PX -0.00003 -0.00002 0.00027 0.00013 0.00190 123 3PY -0.00016 -0.00015 0.00498 -0.00483 -0.00133 124 3PZ 0.00002 0.00023 -0.00158 -0.00067 0.00181 125 4XX 0.00003 0.00005 -0.00030 -0.00850 -0.00020 126 4YY 0.00021 -0.00002 -0.00084 -0.00847 -0.00018 127 4ZZ 0.00004 -0.00005 -0.00023 -0.00842 -0.00028 128 4XY 0.00001 0.00000 0.00001 -0.00001 0.00004 129 4XZ -0.00000 -0.00001 -0.00001 -0.00010 -0.00018 130 4YZ -0.00004 -0.00002 0.00014 0.00007 0.00009 131 14 N 1S -0.00000 0.99269 -0.00006 -0.00016 -0.00001 132 2S -0.00001 0.03475 -0.00027 -0.00034 -0.00003 133 2PX 0.00000 0.00075 -0.00008 -0.00013 -0.00004 134 2PY -0.00001 -0.00064 -0.00006 -0.00003 0.00003 135 2PZ 0.00000 0.00042 -0.00002 0.00004 0.00002 136 3S 0.00009 0.00363 0.00058 0.00515 -0.00002 137 3PX 0.00003 -0.00045 0.00028 0.00201 -0.00026 138 3PY 0.00003 0.00022 0.00042 0.00071 -0.00010 139 3PZ -0.00000 -0.00011 0.00028 -0.00021 -0.00028 140 4XX -0.00001 -0.00831 -0.00010 -0.00051 -0.00006 141 4YY -0.00001 -0.00822 0.00001 -0.00024 -0.00008 142 4ZZ -0.00000 -0.00822 -0.00020 -0.00008 0.00002 143 4XY 0.00000 0.00000 0.00005 -0.00002 0.00001 144 4XZ -0.00000 -0.00000 -0.00003 0.00014 0.00001 145 4YZ 0.00000 -0.00000 -0.00008 0.00010 -0.00005 146 15 H 1S 0.00000 0.00031 0.00005 -0.00011 0.00001 147 2S 0.00000 -0.00044 0.00034 0.00005 -0.00030 148 16 H 1S -0.00001 0.00030 -0.00009 -0.00018 0.00003 149 2S 0.00000 -0.00047 -0.00019 0.00018 0.00003 150 17 C 1S 0.00014 -0.00001 0.99290 -0.00232 -0.00005 151 2S 0.00026 0.00002 0.05000 -0.00041 -0.00035 152 2PX 0.00000 -0.00001 -0.00008 0.00001 -0.00000 153 2PY -0.00008 -0.00000 0.00158 0.00006 0.00011 154 2PZ 0.00002 -0.00001 -0.00021 0.00001 -0.00008 155 3S -0.00229 -0.00087 0.00017 0.00733 0.00048 156 3PX 0.00004 0.00023 -0.00014 -0.00029 -0.00002 157 3PY -0.00174 -0.00071 0.01681 -0.00830 -0.00167 158 3PZ 0.00031 0.00008 -0.00315 0.00190 0.00056 159 4XX 0.00007 -0.00004 -0.00990 -0.00017 -0.00010 160 4YY -0.00060 -0.00009 -0.00736 -0.00086 -0.00009 161 4ZZ 0.00005 -0.00001 -0.00978 -0.00012 -0.00010 162 4XY 0.00001 -0.00004 -0.00007 -0.00004 -0.00001 163 4XZ -0.00000 0.00001 -0.00000 -0.00002 0.00013 164 4YZ 0.00014 0.00003 -0.00053 0.00013 -0.00004 165 18 N 1S 0.99257 -0.00002 -0.00048 -0.00003 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0.25859 54 3PZ 0.34529 55 4XX -0.00113 56 4YY -0.00411 57 4ZZ -0.00997 58 4XY 0.00950 59 4XZ 0.00786 60 4YZ 0.00700 61 5 C 1S 1.99190 62 2S 0.71120 63 2PX 0.72803 64 2PY 0.70046 65 2PZ 0.64494 66 3S 0.52527 67 3PX 0.26331 68 3PY 0.24808 69 3PZ 0.31732 70 4XX 0.00771 71 4YY -0.00640 72 4ZZ -0.01298 73 4XY 0.00842 74 4XZ 0.00616 75 4YZ 0.00620 76 6 C 1S 1.99190 77 2S 0.71082 78 2PX 0.72972 79 2PY 0.69835 80 2PZ 0.64656 81 3S 0.52611 82 3PX 0.21738 83 3PY 0.29189 84 3PZ 0.31800 85 4XX -0.00194 86 4YY 0.00058 87 4ZZ -0.01234 88 4XY 0.00952 89 4XZ 0.00724 90 4YZ 0.00604 91 7 C 1S 1.99193 92 2S 0.70969 93 2PX 0.73260 94 2PY 0.69520 95 2PZ 0.64711 96 3S 0.53519 97 3PX 0.23848 98 3PY 0.27915 99 3PZ 0.35454 100 4XX -0.00093 101 4YY -0.00441 102 4ZZ -0.00980 103 4XY 0.00943 104 4XZ 0.00813 105 4YZ 0.00694 106 8 H 1S 0.53003 107 2S 0.31439 108 9 H 1S 0.53037 109 2S 0.31474 110 10 H 1S 0.53043 111 2S 0.31549 112 11 H 1S 0.53039 113 2S 0.31454 114 12 H 1S 0.52992 115 2S 0.31450 116 13 C 1S 1.99258 117 2S 0.69674 118 2PX 0.69897 119 2PY 0.60705 120 2PZ 0.75663 121 3S 0.54285 122 3PX 0.18758 123 3PY 0.21066 124 3PZ 0.32794 125 4XX 0.00682 126 4YY -0.00072 127 4ZZ 0.00435 128 4XY 0.01060 129 4XZ 0.01224 130 4YZ 0.00727 131 14 N 1S 1.99172 132 2S 0.77809 133 2PX 0.80465 134 2PY 0.88296 135 2PZ 0.83481 136 3S 0.87717 137 3PX 0.46206 138 3PY 0.57272 139 3PZ 0.49294 140 4XX -0.00424 141 4YY 0.00653 142 4ZZ 0.01469 143 4XY 0.00268 144 4XZ 0.00269 145 4YZ 0.00191 146 15 H 1S 0.49679 147 2S 0.13640 148 16 H 1S 0.49904 149 2S 0.14272 150 17 C 1S 1.99266 151 2S 0.77619 152 2PX 0.52322 153 2PY 0.83885 154 2PZ 0.53924 155 3S 0.31950 156 3PX 0.20806 157 3PY -0.14864 158 3PZ 0.19875 159 4XX -0.02901 160 4YY 0.01636 161 4ZZ -0.02581 162 4XY 0.01964 163 4XZ 0.00080 164 4YZ 0.02080 165 18 N 1S 1.99187 166 2S 0.77698 167 2PX 0.81477 168 2PY 0.88458 169 2PZ 0.81671 170 3S 1.09155 171 3PX 0.48390 172 3PY 0.21261 173 3PZ 0.47487 174 4XX -0.02861 175 4YY 0.04288 176 4ZZ -0.02650 177 4XY 0.00597 178 4XZ 0.00018 179 4YZ 0.00646 180 19 H 1S 0.44863 181 2S 0.09829 182 20 H 1S 0.51403 183 2S 0.21965 184 21 H 1S 0.52162 185 2S 0.27013 186 22 H 1S 0.52479 187 2S 0.27870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258015 0.311293 -0.059522 0.005958 0.000330 0.006296 2 C 0.311293 4.718665 0.540495 -0.021815 -0.034608 -0.024001 3 C -0.059522 0.540495 4.968109 0.528850 -0.037387 -0.044909 4 C 0.005958 -0.021815 0.528850 4.872634 0.543268 -0.027788 5 C 0.000330 -0.034608 -0.037387 0.543268 4.868018 0.547381 6 C 0.006296 -0.024001 -0.044909 -0.027788 0.547381 4.875923 7 C -0.052508 0.542106 -0.042418 -0.044925 -0.037502 0.522758 8 H -0.008820 -0.044515 0.005559 0.000298 0.004560 -0.040215 9 H -0.000165 0.003759 0.000727 0.004399 -0.041110 0.361427 10 H 0.000006 0.000614 0.004631 -0.041450 0.363162 -0.041556 11 H -0.000170 0.003675 -0.038427 0.361578 -0.041066 0.004406 12 H -0.007397 -0.046072 0.359924 -0.039854 0.004559 0.000303 13 C 0.352976 -0.042857 -0.002957 0.000068 0.000008 -0.000032 14 N -0.047216 0.004534 0.000037 0.000000 -0.000000 0.000000 15 H 0.000875 -0.000045 -0.000007 -0.000000 0.000000 -0.000000 16 H -0.002628 0.000326 0.000009 -0.000000 0.000000 0.000000 17 C -0.069903 0.007787 -0.000572 -0.000045 -0.000023 -0.000111 18 N -0.003324 -0.002741 -0.000116 0.000010 0.000010 -0.000053 19 H -0.000071 -0.000011 -0.000001 0.000000 0.000000 -0.000002 20 H -0.031216 -0.001775 0.004460 -0.000112 0.000000 0.000003 21 H 0.360737 -0.020513 -0.004161 0.000054 0.000018 -0.000159 22 H 0.363102 -0.028318 0.003968 -0.000153 0.000004 0.000164 7 8 9 10 11 12 1 C -0.052508 -0.008820 -0.000165 0.000006 -0.000170 -0.007397 2 C 0.542106 -0.044515 0.003759 0.000614 0.003675 -0.046072 3 C -0.042418 0.005559 0.000727 0.004631 -0.038427 0.359924 4 C -0.044925 0.000298 0.004399 -0.041450 0.361578 -0.039854 5 C -0.037502 0.004560 -0.041110 0.363162 -0.041066 0.004559 6 C 0.522758 -0.040215 0.361427 -0.041556 0.004406 0.000303 7 C 4.973156 0.359328 -0.038193 0.004644 0.000741 0.005449 8 H 0.359328 0.567466 -0.005112 -0.000162 0.000015 -0.000157 9 H -0.038193 -0.005112 0.564697 -0.005165 -0.000168 0.000015 10 H 0.004644 -0.000162 -0.005165 0.566471 -0.005115 -0.000163 11 H 0.000741 0.000015 -0.000168 -0.005115 0.564599 -0.005139 12 H 0.005449 -0.000157 0.000015 -0.000163 -0.005139 0.568116 13 C -0.005001 0.000215 -0.000001 0.000000 -0.000001 -0.000154 14 N -0.000007 -0.000013 -0.000000 0.000000 -0.000000 -0.000038 15 H 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000002 16 H -0.000006 0.000004 -0.000000 0.000000 0.000000 0.000001 17 C 0.007456 0.000509 0.000001 -0.000000 -0.000001 0.000200 18 N -0.001281 -0.000063 -0.000001 0.000000 -0.000000 0.000002 19 H -0.000004 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000064 0.000019 0.000000 -0.000000 0.000004 0.001381 21 H 0.002886 0.000061 0.000002 -0.000000 -0.000005 0.003403 22 H -0.003483 0.005445 -0.000007 -0.000000 0.000002 0.000032 13 14 15 16 17 18 1 C 0.352976 -0.047216 0.000875 -0.002628 -0.069903 -0.003324 2 C -0.042857 0.004534 -0.000045 0.000326 0.007787 -0.002741 3 C -0.002957 0.000037 -0.000007 0.000009 -0.000572 -0.000116 4 C 0.000068 0.000000 -0.000000 -0.000000 -0.000045 0.000010 5 C 0.000008 -0.000000 0.000000 0.000000 -0.000023 0.000010 6 C -0.000032 0.000000 -0.000000 0.000000 -0.000111 -0.000053 7 C -0.005001 -0.000007 0.000001 -0.000006 0.007456 -0.001281 8 H 0.000215 -0.000013 0.000000 0.000004 0.000509 -0.000063 9 H -0.000001 -0.000000 0.000000 -0.000000 0.000001 -0.000001 10 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H -0.000001 -0.000000 0.000000 0.000000 -0.000001 -0.000000 12 H -0.000154 -0.000038 0.000002 0.000001 0.000200 0.000002 13 C 4.988530 0.339651 -0.031940 -0.038138 0.231713 -0.052309 14 N 0.339651 6.891931 0.323060 0.322930 -0.074186 -0.009862 15 H -0.031940 0.323060 0.364580 -0.024672 0.007735 0.000137 16 H -0.038138 0.322930 -0.024672 0.377710 -0.002708 0.000221 17 C 0.231713 -0.074186 0.007735 -0.002708 4.678902 0.566522 18 N -0.052309 -0.009862 0.000137 0.000221 0.566522 6.727236 19 H 0.000239 -0.000150 0.000003 0.000002 -0.045565 0.326793 20 H 0.388333 -0.028616 -0.007513 0.004185 -0.052796 -0.002648 21 H -0.037532 0.001847 0.001197 0.000028 0.006683 0.000002 22 H -0.029261 -0.002507 -0.000230 0.004496 -0.010978 -0.000293 19 20 21 22 1 C -0.000071 -0.031216 0.360737 0.363102 2 C -0.000011 -0.001775 -0.020513 -0.028318 3 C -0.000001 0.004460 -0.004161 0.003968 4 C 0.000000 -0.000112 0.000054 -0.000153 5 C 0.000000 0.000000 0.000018 0.000004 6 C -0.000002 0.000003 -0.000159 0.000164 7 C -0.000004 0.000064 0.002886 -0.003483 8 H -0.000001 0.000019 0.000061 0.005445 9 H -0.000000 0.000000 0.000002 -0.000007 10 H 0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000004 -0.000005 0.000002 12 H -0.000000 0.001381 0.003403 0.000032 13 C 0.000239 0.388333 -0.037532 -0.029261 14 N -0.000150 -0.028616 0.001847 -0.002507 15 H 0.000003 -0.007513 0.001197 -0.000230 16 H 0.000002 0.004185 0.000028 0.004496 17 C -0.045565 -0.052796 0.006683 -0.010978 18 N 0.326793 -0.002648 0.000002 -0.000293 19 H 0.265757 -0.000062 0.000001 -0.000011 20 H -0.000062 0.460373 -0.004645 0.004247 21 H 0.000001 -0.004645 0.508002 -0.026157 22 H -0.000011 0.004247 -0.026157 0.523429 Mulliken charges: 1 1 C -0.376648 2 C 0.134019 3 C -0.186293 4 C -0.140974 5 C -0.139621 6 C -0.139835 7 C -0.193260 8 H 0.155579 9 H 0.154897 10 H 0.154083 11 H 0.155070 12 H 0.155586 13 C -0.061551 14 N -0.721398 15 H 0.366817 16 H 0.358239 17 C 0.749377 18 N -0.548240 19 H 0.453082 20 H 0.266315 21 H 0.208249 22 H 0.196507 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028108 2 C 0.134019 3 C -0.030707 4 C 0.014096 5 C 0.014462 6 C 0.015062 7 C -0.037681 13 C 0.204764 14 N 0.003658 17 C 0.749377 18 N -0.095158 Electronic spatial extent (au): = 1945.6520 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9380 Y= 3.4740 Z= -1.3896 Tot= 8.7757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6491 YY= -36.1109 ZZ= -57.1762 XY= -3.0228 XZ= -1.1521 YZ= -1.9980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9963 YY= 8.5345 ZZ= -12.5308 XY= -3.0228 XZ= -1.1521 YZ= -1.9980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.2100 YYY= 53.9179 ZZZ= -1.2917 XYY= -54.1629 XXY= 6.5441 XXZ= -5.1278 XZZ= -18.1511 YZZ= 4.2383 YYZ= -18.9684 XYZ= 17.4313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1652.8112 YYYY= -278.9737 ZZZZ= -238.8216 XXXY= 59.8922 XXXZ= -66.1412 YYYX= -89.5472 YYYZ= -47.9111 ZZZX= -5.5948 ZZZY= -4.3450 XXYY= -249.3442 XXZZ= -309.2361 YYZZ= -99.1594 XXYZ= -8.1236 YYXZ= 37.0625 ZZXY= -7.2443 N-N= 5.584807091017D+02 E-N=-2.167498491804D+03 KE= 4.542951506427D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.477048 21.953488 2 O -14.359260 21.958603 3 O -10.369446 15.881739 4 O -10.306283 15.890571 5 O -10.224654 15.884386 6 O -10.212340 15.882002 7 O -10.200251 15.879347 8 O -10.199930 15.878809 9 O -10.198376 15.875873 10 O -10.198112 15.880883 11 O -10.197510 15.887978 12 O -1.046597 2.306632 13 O -0.944177 1.717685 14 O -0.867042 1.488674 15 O -0.809554 1.576702 16 O -0.761035 1.671758 17 O -0.752830 1.598526 18 O -0.723484 1.704821 19 O -0.686327 1.525038 20 O -0.615469 1.408334 21 O -0.597332 1.469567 22 O -0.570844 1.200160 23 O -0.530055 1.193733 24 O -0.515726 1.275265 25 O -0.494243 1.357217 26 O -0.481467 1.393964 27 O -0.467377 1.399112 28 O -0.460664 1.374498 29 O -0.447298 1.558283 30 O -0.427591 1.245334 31 O -0.423767 1.374780 32 O -0.416920 1.316579 33 O -0.394142 1.257923 34 O -0.369921 1.010563 35 O -0.354552 1.449965 36 O -0.348305 1.390504 37 O -0.289172 1.682804 38 O -0.260214 1.118431 39 O -0.255573 1.227043 40 V -0.068691 1.731730 41 V -0.063945 1.780220 42 V -0.014780 1.400711 43 V -0.011072 1.352515 44 V 0.042494 1.560878 45 V 0.075255 1.098379 46 V 0.089382 1.012598 47 V 0.098868 0.989493 48 V 0.116689 1.481254 49 V 0.126493 1.253090 50 V 0.136690 1.244664 51 V 0.150731 1.347384 52 V 0.159823 1.238374 53 V 0.165117 1.189839 54 V 0.169251 1.198038 55 V 0.189708 1.259716 56 V 0.194252 1.241386 57 V 0.215915 2.162862 58 V 0.233418 1.607388 59 V 0.255239 1.853261 60 V 0.291781 1.457654 61 V 0.300144 1.485858 62 V 0.316640 1.536983 63 V 0.325134 1.706456 64 V 0.339362 1.705972 65 V 0.435637 1.639435 66 V 0.453231 1.884840 67 V 0.466596 1.969001 68 V 0.485814 1.882123 69 V 0.512293 2.189792 70 V 0.525885 1.979021 71 V 0.533957 2.118641 72 V 0.541158 2.400188 73 V 0.557136 2.168386 74 V 0.569704 2.059640 75 V 0.585000 2.472009 76 V 0.589108 1.906353 77 V 0.594002 2.164417 78 V 0.608058 2.112806 79 V 0.609840 2.166938 80 V 0.629243 2.173863 81 V 0.632646 2.177887 82 V 0.656213 2.308794 83 V 0.660373 2.533978 84 V 0.679922 2.545891 85 V 0.698016 2.406511 86 V 0.717934 2.290163 87 V 0.718393 2.428177 88 V 0.745681 2.387567 89 V 0.765037 2.299706 90 V 0.776565 2.431838 91 V 0.814398 2.700727 92 V 0.824800 2.760429 93 V 0.833716 2.673529 94 V 0.836046 2.561277 95 V 0.843511 2.673625 96 V 0.860926 2.403172 97 V 0.867850 2.541808 98 V 0.877046 2.834833 99 V 0.893948 2.650331 100 V 0.904986 2.737238 101 V 0.910188 2.518527 102 V 0.923429 2.740728 103 V 0.941640 2.771919 104 V 0.951814 2.697490 105 V 0.961101 2.801248 106 V 0.984022 2.428970 107 V 0.992260 2.567913 108 V 1.077641 2.269902 109 V 1.110306 2.234856 110 V 1.141424 2.339385 111 V 1.162320 2.344351 112 V 1.170715 2.716898 113 V 1.197496 2.666726 114 V 1.248727 2.409160 115 V 1.279380 2.552518 116 V 1.298830 2.524530 117 V 1.305808 2.431626 118 V 1.376263 2.597534 119 V 1.387552 2.605976 120 V 1.415893 2.576417 121 V 1.428485 2.631279 122 V 1.434558 2.597058 123 V 1.466727 2.684792 124 V 1.476333 2.661657 125 V 1.480751 2.675387 126 V 1.488251 2.723315 127 V 1.503504 2.690792 128 V 1.551428 2.774095 129 V 1.593943 2.922489 130 V 1.640961 2.849658 131 V 1.685448 3.000860 132 V 1.729972 3.126062 133 V 1.769340 3.102314 134 V 1.784614 3.178542 135 V 1.804613 3.233415 136 V 1.833937 3.192074 137 V 1.848035 3.154891 138 V 1.877507 3.124368 139 V 1.897781 3.258796 140 V 1.906172 3.221691 141 V 1.921521 3.320176 142 V 1.960040 3.337257 143 V 1.974754 3.467018 144 V 2.032575 3.601986 145 V 2.035642 3.432152 146 V 2.046157 3.570568 147 V 2.055356 3.487975 148 V 2.109634 3.562771 149 V 2.128241 3.502454 150 V 2.133799 3.373756 151 V 2.153527 3.515818 152 V 2.189057 3.595281 153 V 2.208582 3.688629 154 V 2.247170 3.536631 155 V 2.287911 3.631740 156 V 2.298521 3.581588 157 V 2.328160 3.741381 158 V 2.373219 3.815000 159 V 2.399112 3.816279 160 V 2.437051 3.824942 161 V 2.525930 4.130021 162 V 2.572247 4.037858 163 V 2.602960 4.239252 164 V 2.626018 4.203533 165 V 2.650214 4.030503 166 V 2.669885 4.243963 167 V 2.715989 4.340887 168 V 2.733094 4.524828 169 V 2.739330 4.511131 170 V 2.764966 4.513214 171 V 2.792655 4.391931 172 V 2.880520 4.539012 173 V 2.954338 4.888107 174 V 3.041247 4.960143 175 V 3.238535 6.458586 176 V 3.396538 5.243420 177 V 3.762863 9.936836 178 V 4.058475 10.265492 179 V 4.085787 10.207788 180 V 4.108627 10.200581 181 V 4.166576 10.288929 182 V 4.178875 10.553449 183 V 4.324455 10.171152 184 V 4.350825 10.497869 185 V 4.414000 10.288984 186 V 4.681233 10.726680 187 V 4.692590 10.486828 Total kinetic energy from orbitals= 4.542951506427D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556636/Gau-8123.EIn" output file "/scratch/webmo-13362/556636/Gau-8123.EOu" message file "/scratch/webmo-13362/556636/Gau-8123.EMs" fchk file "/scratch/webmo-13362/556636/Gau-8123.EFC" mat. el file "/scratch/webmo-13362/556636/Gau-8123.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556636/Gau-8123.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 66 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 66 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 66 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 165 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 165 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 165 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 198 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 22 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 44 to matrix element file. Write BOND TYPES from file 0 offset 0 length 44 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 22 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 22 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 22 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 22 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 22 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 88 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 22 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 22 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 22 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 22 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 22 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 22 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 22 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 22 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 66 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 66 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 17578 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 17578 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 17578 length 17578 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 17578 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 34969 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 52734 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 187 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 34969 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 17578 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 17578 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 17578 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 17578 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C9H11N2(+1) alpha-aminonitrile protonated at nitrile in water NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22461 2 C 1 s Val( 2s) 1.04630 -0.19311 3 C 1 s Ryd( 3s) 0.00071 1.40138 4 C 1 s Ryd( 4s) 0.00003 4.30780 5 C 1 px Val( 2p) 1.02556 -0.07790 6 C 1 px Ryd( 3p) 0.00244 0.61578 7 C 1 py Val( 2p) 1.25279 -0.12388 8 C 1 py Ryd( 3p) 0.00453 0.86559 9 C 1 pz Val( 2p) 1.14083 -0.10514 10 C 1 pz Ryd( 3p) 0.00302 0.71213 11 C 1 dxy Ryd( 3d) 0.00046 2.01502 12 C 1 dxz Ryd( 3d) 0.00089 2.14808 13 C 1 dyz Ryd( 3d) 0.00073 1.96322 14 C 1 dx2y2 Ryd( 3d) 0.00117 2.22727 15 C 1 dz2 Ryd( 3d) 0.00086 2.07464 16 C 2 s Cor( 1s) 2.00000 -10.21230 17 C 2 s Val( 2s) 0.88711 -0.07970 18 C 2 s Ryd( 3s) 0.00081 1.08531 19 C 2 s Ryd( 4s) 0.00007 4.33533 20 C 2 px Val( 2p) 1.04784 -0.03872 21 C 2 px Ryd( 3p) 0.00450 1.13284 22 C 2 py Val( 2p) 1.07141 -0.04784 23 C 2 py Ryd( 3p) 0.00343 0.90982 24 C 2 pz Val( 2p) 1.05385 -0.07324 25 C 2 pz Ryd( 3p) 0.00314 0.84668 26 C 2 dxy Ryd( 3d) 0.00065 2.27968 27 C 2 dxz Ryd( 3d) 0.00057 2.18281 28 C 2 dyz Ryd( 3d) 0.00059 2.27536 29 C 2 dx2y2 Ryd( 3d) 0.00072 2.21306 30 C 2 dz2 Ryd( 3d) 0.00061 2.04409 31 C 3 s Cor( 1s) 2.00000 -10.19986 32 C 3 s Val( 2s) 0.96079 -0.09341 33 C 3 s Ryd( 3s) 0.00055 1.22418 34 C 3 s Ryd( 4s) 0.00006 4.05856 35 C 3 px Val( 2p) 1.07935 -0.02887 36 C 3 px Ryd( 3p) 0.00329 0.80712 37 C 3 py Val( 2p) 1.13829 -0.06694 38 C 3 py Ryd( 3p) 0.00366 0.97068 39 C 3 pz Val( 2p) 1.03807 -0.07023 40 C 3 pz Ryd( 3p) 0.00208 0.71761 41 C 3 dxy Ryd( 3d) 0.00086 2.19216 42 C 3 dxz Ryd( 3d) 0.00062 2.20066 43 C 3 dyz Ryd( 3d) 0.00075 2.17866 44 C 3 dx2y2 Ryd( 3d) 0.00066 2.16700 45 C 3 dz2 Ryd( 3d) 0.00055 2.00322 46 C 4 s Cor( 1s) 2.00000 -10.19821 47 C 4 s Val( 2s) 0.97071 -0.09955 48 C 4 s Ryd( 3s) 0.00052 1.27976 49 C 4 s Ryd( 4s) 0.00005 3.97928 50 C 4 px Val( 2p) 1.08245 -0.02613 51 C 4 px Ryd( 3p) 0.00393 0.79123 52 C 4 py Val( 2p) 1.08389 -0.04639 53 C 4 py Ryd( 3p) 0.00363 0.81122 54 C 4 pz Val( 2p) 1.08018 -0.08156 55 C 4 pz Ryd( 3p) 0.00262 0.83326 56 C 4 dxy Ryd( 3d) 0.00072 2.25183 57 C 4 dxz Ryd( 3d) 0.00078 2.13346 58 C 4 dyz Ryd( 3d) 0.00083 2.17038 59 C 4 dx2y2 Ryd( 3d) 0.00068 2.19917 60 C 4 dz2 Ryd( 3d) 0.00045 1.95230 61 C 5 s Cor( 1s) 2.00000 -10.19772 62 C 5 s Val( 2s) 0.97362 -0.10096 63 C 5 s Ryd( 3s) 0.00045 1.27169 64 C 5 s Ryd( 4s) 0.00005 3.98286 65 C 5 px Val( 2p) 1.17241 -0.05528 66 C 5 px Ryd( 3p) 0.00442 1.04640 67 C 5 py Val( 2p) 1.04658 -0.03444 68 C 5 py Ryd( 3p) 0.00312 0.70176 69 C 5 pz Val( 2p) 1.02843 -0.06396 70 C 5 pz Ryd( 3p) 0.00220 0.68224 71 C 5 dxy Ryd( 3d) 0.00076 2.19447 72 C 5 dxz Ryd( 3d) 0.00068 2.10005 73 C 5 dyz Ryd( 3d) 0.00062 2.27193 74 C 5 dx2y2 Ryd( 3d) 0.00081 2.12385 75 C 5 dz2 Ryd( 3d) 0.00061 1.99950 76 C 6 s Cor( 1s) 2.00000 -10.19806 77 C 6 s Val( 2s) 0.97036 -0.09940 78 C 6 s Ryd( 3s) 0.00052 1.28192 79 C 6 s Ryd( 4s) 0.00005 3.97555 80 C 6 px Val( 2p) 1.06957 -0.02231 81 C 6 px Ryd( 3p) 0.00384 0.75490 82 C 6 py Val( 2p) 1.13663 -0.06415 83 C 6 py Ryd( 3p) 0.00389 0.96162 84 C 6 pz Val( 2p) 1.04100 -0.06761 85 C 6 pz Ryd( 3p) 0.00248 0.71877 86 C 6 dxy Ryd( 3d) 0.00083 2.20091 87 C 6 dxz Ryd( 3d) 0.00061 2.20109 88 C 6 dyz Ryd( 3d) 0.00076 2.16509 89 C 6 dx2y2 Ryd( 3d) 0.00068 2.14632 90 C 6 dz2 Ryd( 3d) 0.00056 1.99288 91 C 7 s Cor( 1s) 2.00000 -10.20019 92 C 7 s Val( 2s) 0.96158 -0.09418 93 C 7 s Ryd( 3s) 0.00054 1.24737 94 C 7 s Ryd( 4s) 0.00006 4.05223 95 C 7 px Val( 2p) 1.09290 -0.03441 96 C 7 px Ryd( 3p) 0.00353 0.84266 97 C 7 py Val( 2p) 1.07805 -0.04853 98 C 7 py Ryd( 3p) 0.00321 0.80334 99 C 7 pz Val( 2p) 1.08834 -0.08519 100 C 7 pz Ryd( 3p) 0.00244 0.85098 101 C 7 dxy Ryd( 3d) 0.00072 2.25410 102 C 7 dxz Ryd( 3d) 0.00081 2.12565 103 C 7 dyz Ryd( 3d) 0.00083 2.18938 104 C 7 dx2y2 Ryd( 3d) 0.00066 2.20624 105 C 7 dz2 Ryd( 3d) 0.00044 1.96408 106 H 8 s Val( 1s) 0.74990 0.10752 107 H 8 s Ryd( 2s) 0.00092 0.59175 108 H 9 s Val( 1s) 0.74853 0.11407 109 H 9 s Ryd( 2s) 0.00076 0.57621 110 H 10 s Val( 1s) 0.74939 0.11446 111 H 10 s Ryd( 2s) 0.00074 0.57654 112 H 11 s Val( 1s) 0.74854 0.11416 113 H 11 s Ryd( 2s) 0.00077 0.57641 114 H 12 s Val( 1s) 0.75053 0.10686 115 H 12 s Ryd( 2s) 0.00091 0.59289 116 C 13 s Cor( 1s) 1.99999 -10.30623 117 C 13 s Val( 2s) 0.99257 -0.20972 118 C 13 s Ryd( 3s) 0.00216 1.43389 119 C 13 s Ryd( 4s) 0.00007 4.43509 120 C 13 px Val( 2p) 0.95609 -0.11160 121 C 13 px Ryd( 3p) 0.00367 0.73046 122 C 13 py Val( 2p) 0.99255 -0.13181 123 C 13 py Ryd( 3p) 0.00150 0.63517 124 C 13 pz Val( 2p) 1.20390 -0.15515 125 C 13 pz Ryd( 3p) 0.00233 0.81638 126 C 13 dxy Ryd( 3d) 0.00099 1.95766 127 C 13 dxz Ryd( 3d) 0.00122 2.10870 128 C 13 dyz Ryd( 3d) 0.00059 1.96541 129 C 13 dx2y2 Ryd( 3d) 0.00189 2.30715 130 C 13 dz2 Ryd( 3d) 0.00158 2.08492 131 N 14 s Cor( 1s) 2.00000 -14.35923 132 N 14 s Val( 2s) 1.41288 -0.48971 133 N 14 s Ryd( 3s) 0.00035 1.38682 134 N 14 s Ryd( 4s) 0.00003 3.72661 135 N 14 px Val( 2p) 1.39283 -0.21401 136 N 14 px Ryd( 3p) 0.00330 0.75466 137 N 14 py Val( 2p) 1.57983 -0.23754 138 N 14 py Ryd( 3p) 0.00277 0.87871 139 N 14 pz Val( 2p) 1.48251 -0.22572 140 N 14 pz Ryd( 3p) 0.00295 0.90655 141 N 14 dxy Ryd( 3d) 0.00108 1.95784 142 N 14 dxz Ryd( 3d) 0.00054 1.91504 143 N 14 dyz Ryd( 3d) 0.00068 1.86443 144 N 14 dx2y2 Ryd( 3d) 0.00209 2.21518 145 N 14 dz2 Ryd( 3d) 0.00237 2.26448 146 H 15 s Val( 1s) 0.57242 0.15450 147 H 15 s Ryd( 2s) 0.00078 0.60203 148 H 16 s Val( 1s) 0.58445 0.14719 149 H 16 s Ryd( 2s) 0.00115 0.62059 150 C 17 s Cor( 1s) 1.99999 -10.36939 151 C 17 s Val( 2s) 0.89170 -0.16134 152 C 17 s Ryd( 3s) 0.00980 0.97175 153 C 17 s Ryd( 4s) 0.00021 3.66930 154 C 17 px Val( 2p) 0.72594 -0.17108 155 C 17 px Ryd( 3p) 0.00308 0.61205 156 C 17 py Val( 2p) 0.94366 0.10196 157 C 17 py Ryd( 3p) 0.00337 0.72383 158 C 17 pz Val( 2p) 0.73719 -0.16840 159 C 17 pz Ryd( 3p) 0.00152 0.56821 160 C 17 dxy Ryd( 3d) 0.00203 2.16964 161 C 17 dxz Ryd( 3d) 0.00009 1.67930 162 C 17 dyz Ryd( 3d) 0.00208 2.24730 163 C 17 dx2y2 Ryd( 3d) 0.00070 2.64445 164 C 17 dz2 Ryd( 3d) 0.00033 1.99459 165 N 18 s Cor( 1s) 2.00000 -14.47701 166 N 18 s Val( 2s) 1.30037 -0.47459 167 N 18 s Ryd( 3s) 0.00435 1.54718 168 N 18 s Ryd( 4s) 0.00001 4.09579 169 N 18 px Val( 2p) 1.31474 -0.30649 170 N 18 px Ryd( 3p) 0.00019 0.68782 171 N 18 py Val( 2p) 1.45795 -0.30656 172 N 18 py Ryd( 3p) 0.00107 1.42053 173 N 18 pz Val( 2p) 1.32290 -0.30750 174 N 18 pz Ryd( 3p) 0.00027 0.70824 175 N 18 dxy Ryd( 3d) 0.00173 1.82784 176 N 18 dxz Ryd( 3d) 0.00005 1.62470 177 N 18 dyz Ryd( 3d) 0.00182 1.90987 178 N 18 dx2y2 Ryd( 3d) 0.00212 2.48752 179 N 18 dz2 Ryd( 3d) 0.00075 1.88986 180 H 19 s Val( 1s) 0.47541 0.11874 181 H 19 s Ryd( 2s) 0.00070 0.48608 182 H 20 s Val( 1s) 0.67177 0.08772 183 H 20 s Ryd( 2s) 0.00124 0.61972 184 H 21 s Val( 1s) 0.71534 0.09780 185 H 21 s Ryd( 2s) 0.00127 0.65227 186 H 22 s Val( 1s) 0.73062 0.09134 187 H 22 s Ryd( 2s) 0.00123 0.66552 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.48032 1.99999 4.46549 0.01484 6.48032 C 2 -0.07530 2.00000 4.06021 0.01509 6.07530 C 3 -0.22957 2.00000 4.21650 0.01308 6.22957 C 4 -0.23143 2.00000 4.21723 0.01421 6.23143 C 5 -0.23478 2.00000 4.22104 0.01374 6.23478 C 6 -0.23179 2.00000 4.21756 0.01423 6.23179 C 7 -0.23410 2.00000 4.22087 0.01323 6.23410 H 8 0.24918 0.00000 0.74990 0.00092 0.75082 H 9 0.25071 0.00000 0.74853 0.00076 0.74929 H 10 0.24988 0.00000 0.74939 0.00074 0.75012 H 11 0.25070 0.00000 0.74854 0.00077 0.74930 H 12 0.24856 0.00000 0.75053 0.00091 0.75144 C 13 -0.16110 1.99999 4.14511 0.01600 6.16110 N 14 -0.88423 2.00000 5.86805 0.01617 7.88423 H 15 0.42681 0.00000 0.57242 0.00078 0.57319 H 16 0.41439 0.00000 0.58445 0.00115 0.58561 C 17 0.67830 1.99999 3.29850 0.02321 5.32170 N 18 -0.40833 2.00000 5.39596 0.01237 7.40833 H 19 0.52389 0.00000 0.47541 0.00070 0.47611 H 20 0.32699 0.00000 0.67177 0.00124 0.67301 H 21 0.28339 0.00000 0.71534 0.00127 0.71661 H 22 0.26815 0.00000 0.73062 0.00123 0.73185 ==================================================================== * Total * 1.00000 21.99996 55.82341 0.17663 78.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 55.82341 ( 99.6847% of 56) Natural Minimal Basis 77.82337 ( 99.7735% of 78) Natural Rydberg Basis 0.17663 ( 0.2265% of 78) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.42)3p( 0.01) C 2 [core]2s( 0.89)2p( 3.17)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.26)3p( 0.01) H 8 1s( 0.75) H 9 1s( 0.75) H 10 1s( 0.75) H 11 1s( 0.75) H 12 1s( 0.75) C 13 [core]2s( 0.99)2p( 3.15)3p( 0.01)3d( 0.01) N 14 [core]2s( 1.41)2p( 4.46)3p( 0.01)3d( 0.01) H 15 1s( 0.57) H 16 1s( 0.58) C 17 [core]2s( 0.89)2p( 2.41)3s( 0.01)3p( 0.01)3d( 0.01) N 18 [core]2s( 1.30)2p( 4.10)3d( 0.01) H 19 1s( 0.48) H 20 1s( 0.67) H 21 1s( 0.72) H 22 1s( 0.73) 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 74.47636 3.52364 11 24 0 4 3 3 2 2 1.66 75.77647 2.22353 11 26 0 2 1 3 3 2 1.65 76.44443 1.55557 11 27 0 1 0 3 4 2 1.64 76.44443 1.55557 11 27 0 1 0 3 5 2 1.53 75.96139 2.03861 11 26 0 2 0 4 6 2 1.65 76.44443 1.55557 11 27 0 1 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 54.44447 ( 97.222% of 56) ================== ============================= Total Lewis 76.44443 ( 98.006% of 78) ----------------------------------------------------- Valence non-Lewis 1.45071 ( 1.860% of 78) Rydberg non-Lewis 0.10486 ( 0.134% of 78) ================== ============================= Total non-Lewis 1.55557 ( 1.994% of 78) ------------------------------------------------------- (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) C 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) C 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. (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 9. (2.00000) CR ( 1) N 14 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. (1.99999) CR ( 1) C 17 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 11. (2.00000) CR ( 1) N 18 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 12. (1.92500) LP ( 1) N 14 s( 17.70%)p 4.64( 82.22%)d 0.00( 0.08%) 0.0000 0.4207 0.0053 -0.0011 -0.5546 0.0156 0.5947 -0.0268 -0.3995 0.0178 0.0211 -0.0134 0.0114 -0.0025 0.0068 13. (1.97651) BD ( 1) C 1- C 2 ( 50.27%) 0.7090* C 1 s( 28.88%)p 2.46( 71.06%)d 0.00( 0.06%) 0.0000 0.5373 -0.0108 -0.0017 0.7820 0.0108 0.2212 -0.0075 -0.2229 0.0148 0.0109 -0.0119 -0.0051 0.0144 -0.0076 ( 49.73%) 0.7052* C 2 s( 31.04%)p 2.22( 68.92%)d 0.00( 0.05%) 0.0000 0.5571 0.0075 0.0019 -0.7702 0.0175 -0.2181 -0.0022 0.2192 0.0081 0.0084 -0.0085 0.0007 0.0152 -0.0097 14. (1.95490) BD ( 1) C 1- C 13 ( 47.05%) 0.6860* C 1 s( 24.29%)p 3.12( 75.65%)d 0.00( 0.06%) 0.0000 0.4927 -0.0092 -0.0013 -0.5775 -0.0237 0.2362 -0.0074 -0.6055 -0.0030 -0.0079 0.0192 -0.0091 0.0068 0.0058 ( 52.95%) 0.7276* C 13 s( 29.81%)p 2.35( 70.15%)d 0.00( 0.04%) 0.0000 0.5460 0.0034 -0.0019 0.5498 -0.0122 -0.1914 -0.0104 0.6019 -0.0072 -0.0010 0.0179 0.0032 0.0075 0.0034 15. (1.96857) BD ( 1) C 1- H 21 ( 64.02%) 0.8001* C 1 s( 23.16%)p 3.32( 76.76%)d 0.00( 0.08%) 0.0000 0.4812 0.0064 0.0013 -0.0553 0.0021 -0.8677 0.0117 0.1050 0.0242 0.0055 0.0005 -0.0023 -0.0234 -0.0148 ( 35.98%) 0.5998* H 21 s(100.00%) 1.0000 0.0023 16. (1.98167) BD ( 1) C 1- H 22 ( 63.45%) 0.7965* C 1 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.08%) 0.0000 0.4861 0.0072 0.0012 -0.2247 0.0058 0.3749 -0.0253 0.7557 0.0046 -0.0068 -0.0118 0.0200 -0.0026 0.0154 ( 36.55%) 0.6046* H 22 s(100.00%) 1.0000 0.0021 17. (1.97636) BD ( 1) C 2- C 3 ( 51.04%) 0.7145* C 2 s( 34.32%)p 1.91( 65.63%)d 0.00( 0.05%) 0.0000 0.5858 -0.0042 -0.0010 0.3994 -0.0031 -0.4553 -0.0162 -0.5377 -0.0070 -0.0084 -0.0136 0.0160 -0.0002 0.0028 ( 48.96%) 0.6997* C 3 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 0.5940 -0.0058 -0.0022 -0.4322 -0.0198 0.4335 -0.0096 0.5208 0.0065 -0.0101 -0.0150 0.0184 -0.0012 0.0015 18. (1.97656) BD ( 1) C 2- C 7 ( 51.05%) 0.7145* C 2 s( 34.57%)p 1.89( 65.38%)d 0.00( 0.05%) 0.0000 0.5880 -0.0041 -0.0010 0.3232 -0.0055 0.6726 0.0106 0.3107 0.0138 0.0132 0.0037 0.0134 -0.0094 -0.0078 ( 48.95%) 0.6997* C 7 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.07%) 0.0000 0.5948 -0.0060 -0.0021 -0.3607 -0.0206 -0.6516 -0.0063 -0.3004 0.0101 0.0148 0.0047 0.0167 -0.0098 -0.0075 19. (1.66927) BD ( 2) C 2- C 7 ( 51.25%) 0.7159* C 2 s( 0.03%)p99.99( 99.94%)d 0.93( 0.03%) 0.0000 0.0136 -0.0122 -0.0004 0.3765 -0.0114 -0.5403 0.0069 0.7520 -0.0069 -0.0016 0.0095 0.0089 0.0113 0.0031 ( 48.75%) 0.6982* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0040 -0.0042 0.0009 0.3799 -0.0063 -0.5494 0.0025 0.7438 -0.0060 -0.0059 -0.0045 -0.0052 -0.0086 -0.0163 20. (1.98032) BD ( 1) C 3- C 4 ( 50.36%) 0.7096* C 3 s( 35.65%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 0.5969 -0.0113 -0.0001 0.7401 0.0160 0.1995 -0.0220 -0.2323 -0.0249 0.0128 -0.0109 -0.0001 0.0152 -0.0108 ( 49.64%) 0.7046* C 4 s( 35.32%)p 1.83( 64.62%)d 0.00( 0.07%) 0.0000 0.5942 -0.0091 -0.0004 -0.7403 -0.0139 -0.2305 -0.0313 0.2090 -0.0150 0.0100 -0.0134 0.0002 0.0167 -0.0099 21. (1.66525) BD ( 2) C 3- C 4 ( 50.25%) 0.7089* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0018 0.0024 -0.0006 -0.3795 0.0061 0.5327 -0.0053 -0.7561 0.0062 0.0031 -0.0120 -0.0093 -0.0129 -0.0021 ( 49.75%) 0.7053* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 0.0005 -0.0001 -0.3793 0.0051 0.5356 -0.0071 -0.7541 0.0097 -0.0107 0.0085 0.0031 0.0043 -0.0151 22. (1.98255) BD ( 1) C 3- H 12 ( 62.53%) 0.7908* C 3 s( 28.99%)p 2.45( 70.93%)d 0.00( 0.08%) 0.0000 0.5383 0.0137 0.0019 -0.3461 0.0138 -0.6981 0.0088 -0.3193 0.0009 0.0164 0.0058 0.0159 -0.0112 -0.0085 ( 37.47%) 0.6121* H 12 s(100.00%) 1.0000 0.0018 23. (1.98174) BD ( 1) C 4- C 5 ( 50.06%) 0.7076* C 4 s( 35.27%)p 1.83( 64.66%)d 0.00( 0.06%) 0.0000 0.5938 -0.0080 -0.0007 0.3528 0.0346 0.6601 0.0084 0.2917 -0.0114 0.0140 0.0041 0.0163 -0.0105 -0.0073 ( 49.94%) 0.7067* C 5 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.07%) 0.0000 0.5933 -0.0081 -0.0006 -0.3172 0.0200 -0.6656 -0.0196 -0.3199 -0.0242 0.0164 0.0045 0.0146 -0.0087 -0.0086 24. (1.98316) BD ( 1) C 4- H 11 ( 62.62%) 0.7913* C 4 s( 29.35%)p 2.40( 70.58%)d 0.00( 0.07%) 0.0000 0.5416 0.0137 0.0010 0.4260 -0.0074 -0.4718 0.0092 -0.5490 0.0102 -0.0118 -0.0160 0.0183 -0.0011 0.0028 ( 37.38%) 0.6114* H 11 s(100.00%) 1.0000 0.0016 25. (1.98177) BD ( 1) C 5- C 6 ( 49.94%) 0.7066* C 5 s( 35.29%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5940 -0.0083 -0.0006 -0.3915 0.0167 0.4613 0.0303 0.5282 0.0135 -0.0100 -0.0164 0.0167 0.0009 0.0019 ( 50.06%) 0.7076* C 6 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 0.5944 -0.0082 -0.0007 0.4244 0.0345 -0.4288 0.0115 -0.5297 -0.0091 -0.0095 -0.0144 0.0183 -0.0018 0.0023 26. (1.65629) BD ( 2) C 5- C 6 ( 49.97%) 0.7069* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 -0.0003 0.0001 0.3783 -0.0055 -0.5404 0.0082 0.7511 -0.0109 0.0108 -0.0093 -0.0040 -0.0054 0.0144 ( 50.03%) 0.7073* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0007 -0.0002 0.0001 0.3812 -0.0054 -0.5443 0.0081 0.7469 -0.0111 -0.0065 -0.0046 -0.0060 -0.0093 -0.0162 27. (1.98331) BD ( 1) C 5- H 10 ( 62.59%) 0.7911* C 5 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.07%) 0.0000 0.5424 0.0132 0.0010 0.7755 -0.0139 0.2241 -0.0040 -0.2302 0.0041 0.0119 -0.0125 -0.0015 0.0179 -0.0109 ( 37.41%) 0.6117* H 10 s(100.00%) 1.0000 0.0015 28. (1.98025) BD ( 1) C 6- C 7 ( 49.62%) 0.7044* C 6 s( 35.24%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 0.5935 -0.0089 -0.0004 -0.7426 -0.0173 -0.2004 0.0217 0.2324 0.0250 0.0129 -0.0111 0.0000 0.0157 -0.0110 ( 50.38%) 0.7098* C 7 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 0.5961 -0.0111 0.0000 0.7384 0.0129 0.2315 0.0314 -0.2094 0.0152 0.0097 -0.0133 0.0001 0.0163 -0.0095 29. (1.98309) BD ( 1) C 6- H 9 ( 62.62%) 0.7913* C 6 s( 29.36%)p 2.40( 70.57%)d 0.00( 0.07%) 0.0000 0.5416 0.0137 0.0009 0.3478 -0.0058 0.6916 -0.0130 0.3260 -0.0065 0.0160 0.0060 0.0162 -0.0110 -0.0078 ( 37.38%) 0.6114* H 9 s(100.00%) 1.0000 0.0015 30. (1.98268) BD ( 1) C 7- H 8 ( 62.57%) 0.7910* C 7 s( 29.01%)p 2.44( 70.92%)d 0.00( 0.08%) 0.0000 0.5384 0.0137 0.0017 -0.4227 0.0145 0.4673 -0.0021 0.5584 -0.0067 -0.0117 -0.0164 0.0184 -0.0006 0.0033 ( 37.43%) 0.6118* H 8 s(100.00%) 1.0000 0.0019 31. (1.97776) BD ( 1) C 13- N 14 ( 43.32%) 0.6582* C 13 s( 25.86%)p 2.86( 74.05%)d 0.00( 0.09%) 0.0000 0.5074 -0.0334 0.0005 -0.8077 -0.0336 -0.2050 -0.0112 0.2116 -0.0045 0.0033 -0.0102 0.0002 0.0245 -0.0150 ( 56.68%) 0.7529* N 14 s( 32.04%)p 2.12( 67.85%)d 0.00( 0.11%) 0.0000 0.5660 -0.0058 -0.0032 0.7774 0.0108 0.2028 0.0047 -0.1810 -0.0088 0.0083 -0.0069 0.0059 0.0276 -0.0142 32. (1.98417) BD ( 1) C 13- C 17 ( 46.25%) 0.6801* C 13 s( 20.48%)p 3.88( 79.41%)d 0.01( 0.11%) 0.0000 0.4525 0.0005 0.0013 0.0215 -0.0021 0.8780 0.0010 -0.1505 -0.0079 0.0010 -0.0007 -0.0099 -0.0284 -0.0138 ( 53.75%) 0.7332* C 17 s( 55.61%)p 0.80( 44.36%)d 0.00( 0.03%) 0.0000 0.7450 0.0333 0.0018 0.0078 -0.0072 -0.6526 0.0410 0.1253 -0.0144 0.0006 -0.0003 -0.0062 -0.0137 -0.0063 33. (1.94461) BD ( 1) C 13- H 20 ( 66.03%) 0.8126* C 13 s( 23.88%)p 3.18( 76.03%)d 0.00( 0.09%) 0.0000 0.4884 0.0186 0.0009 0.2063 -0.0125 -0.3855 -0.0019 -0.7541 0.0173 -0.0036 -0.0118 0.0111 -0.0014 0.0248 ( 33.97%) 0.5828* H 20 s(100.00%) 1.0000 0.0038 34. (1.98285) BD ( 1) N 14- H 15 ( 71.30%) 0.8444* N 14 s( 24.91%)p 3.01( 74.96%)d 0.01( 0.13%) 0.0000 0.4991 -0.0014 0.0021 -0.2316 -0.0284 -0.7751 -0.0098 -0.3068 -0.0058 0.0025 -0.0062 0.0153 -0.0284 -0.0142 ( 28.70%) 0.5357* H 15 s(100.00%) 1.0000 -0.0018 35. (1.98962) BD ( 1) N 14- H 16 ( 70.88%) 0.8419* N 14 s( 25.24%)p 2.96( 74.63%)d 0.01( 0.13%) 0.0000 0.5024 -0.0004 0.0021 -0.1797 -0.0290 0.0436 0.0028 0.8433 0.0144 0.0062 0.0031 -0.0046 0.0005 0.0351 ( 29.12%) 0.5397* H 16 s(100.00%) 1.0000 -0.0031 36. (1.99489) BD ( 1) C 17- N 18 ( 34.78%) 0.5897* C 17 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0038 0.0033 -0.0004 0.2526 0.0004 0.1893 0.0028 0.9475 0.0105 0.0122 -0.0039 0.0450 -0.0094 -0.0134 ( 65.22%) 0.8076* N 18 s( 0.02%)p99.99( 99.84%)d 6.51( 0.13%) 0.0000 0.0144 0.0002 -0.0001 0.2533 0.0018 0.1658 0.0015 0.9522 0.0065 -0.0090 0.0026 -0.0335 0.0061 0.0100 37. (1.99486) BD ( 2) C 17- N 18 ( 37.85%) 0.6152* C 17 s( 44.64%)p 1.24( 55.29%)d 0.00( 0.07%) 0.0000 0.6642 -0.0728 -0.0021 -0.0114 -0.0024 0.7288 0.0250 -0.1450 -0.0042 -0.0015 0.0004 -0.0081 -0.0221 -0.0119 ( 62.15%) 0.7883* N 18 s( 53.48%)p 0.87( 46.37%)d 0.00( 0.15%) 0.0000 0.7309 -0.0222 -0.0014 0.0274 0.0004 -0.6732 0.0032 0.0989 -0.0014 -0.0019 0.0003 -0.0109 -0.0331 -0.0181 38. (1.99364) BD ( 3) C 17- N 18 ( 34.87%) 0.5905* C 17 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 -0.0011 -0.0034 -0.0002 -0.9661 -0.0093 0.0352 0.0033 0.2506 0.0040 -0.0470 0.0073 0.0118 -0.0008 -0.0034 ( 65.13%) 0.8070* N 18 s( 0.02%)p99.99( 99.85%)d 8.28( 0.14%) 0.0000 0.0128 -0.0004 -0.0001 -0.9661 -0.0071 0.0120 -0.0006 0.2547 0.0020 0.0351 -0.0057 -0.0092 -0.0010 0.0026 39. (1.99280) BD ( 1) N 18- H 19 ( 76.32%) 0.8736* N 18 s( 46.34%)p 1.16( 53.58%)d 0.00( 0.08%) 0.0000 0.6805 0.0189 0.0012 -0.0166 -0.0001 0.7199 -0.0099 -0.1312 0.0020 -0.0011 0.0002 -0.0085 -0.0230 -0.0124 ( 23.68%) 0.4866* H 19 s(100.00%) 1.0000 0.0043 ---------------- non-Lewis ---------------------------------------------------- 40. (0.02075) BD*( 1) C 1- C 2 ( 49.73%) 0.7052* C 1 s( 28.88%)p 2.46( 71.06%)d 0.00( 0.06%) 0.0000 -0.5373 0.0108 0.0017 -0.7820 -0.0108 -0.2212 0.0075 0.2229 -0.0148 -0.0109 0.0119 0.0051 -0.0144 0.0076 ( 50.27%) -0.7090* C 2 s( 31.04%)p 2.22( 68.92%)d 0.00( 0.05%) 0.0000 -0.5571 -0.0075 -0.0019 0.7702 -0.0175 0.2181 0.0022 -0.2192 -0.0081 -0.0084 0.0085 -0.0007 -0.0152 0.0097 41. (0.04210) BD*( 1) C 1- C 13 ( 52.95%) 0.7276* C 1 s( 24.29%)p 3.12( 75.65%)d 0.00( 0.06%) 0.0000 -0.4927 0.0092 0.0013 0.5775 0.0237 -0.2362 0.0074 0.6055 0.0030 0.0079 -0.0192 0.0091 -0.0068 -0.0058 ( 47.05%) -0.6860* C 13 s( 29.81%)p 2.35( 70.15%)d 0.00( 0.04%) 0.0000 -0.5460 -0.0034 0.0019 -0.5498 0.0122 0.1914 0.0104 -0.6019 0.0072 0.0010 -0.0179 -0.0032 -0.0075 -0.0034 42. (0.01107) BD*( 1) C 1- H 21 ( 35.98%) 0.5998* C 1 s( 23.16%)p 3.32( 76.76%)d 0.00( 0.08%) 0.0000 -0.4812 -0.0064 -0.0013 0.0553 -0.0021 0.8677 -0.0117 -0.1050 -0.0242 -0.0055 -0.0005 0.0023 0.0234 0.0148 ( 64.02%) -0.8001* H 21 s(100.00%) -1.0000 -0.0023 43. (0.00985) BD*( 1) C 1- H 22 ( 36.55%) 0.6046* C 1 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.08%) 0.0000 -0.4861 -0.0072 -0.0012 0.2247 -0.0058 -0.3749 0.0253 -0.7557 -0.0046 0.0068 0.0118 -0.0200 0.0026 -0.0154 ( 63.45%) -0.7965* H 22 s(100.00%) -1.0000 -0.0021 44. (0.02211) BD*( 1) C 2- C 3 ( 48.96%) 0.6997* C 2 s( 34.32%)p 1.91( 65.63%)d 0.00( 0.05%) 0.0000 -0.5858 0.0042 0.0010 -0.3994 0.0031 0.4553 0.0162 0.5377 0.0070 0.0084 0.0136 -0.0160 0.0002 -0.0028 ( 51.04%) -0.7145* C 3 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 -0.5940 0.0058 0.0022 0.4322 0.0198 -0.4335 0.0096 -0.5208 -0.0065 0.0101 0.0150 -0.0184 0.0012 -0.0015 45. (0.02150) BD*( 1) C 2- C 7 ( 48.95%) 0.6997* C 2 s( 34.57%)p 1.89( 65.38%)d 0.00( 0.05%) 0.0000 -0.5880 0.0041 0.0010 -0.3232 0.0055 -0.6726 -0.0106 -0.3107 -0.0138 -0.0132 -0.0037 -0.0134 0.0094 0.0078 ( 51.05%) -0.7145* C 7 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.07%) 0.0000 -0.5948 0.0060 0.0021 0.3607 0.0206 0.6516 0.0063 0.3004 -0.0101 -0.0148 -0.0047 -0.0167 0.0098 0.0075 46. (0.35891) BD*( 2) C 2- C 7 ( 48.75%) 0.6982* C 2 s( 0.03%)p99.99( 99.94%)d 0.93( 0.03%) 0.0000 0.0136 -0.0122 -0.0004 0.3765 -0.0114 -0.5403 0.0069 0.7520 -0.0069 -0.0016 0.0095 0.0089 0.0113 0.0031 ( 51.25%) -0.7159* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0040 -0.0042 0.0009 0.3799 -0.0063 -0.5494 0.0025 0.7438 -0.0060 -0.0059 -0.0045 -0.0052 -0.0086 -0.0163 47. (0.01334) BD*( 1) C 3- C 4 ( 49.64%) 0.7046* C 3 s( 35.65%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 -0.5969 0.0113 0.0001 -0.7401 -0.0160 -0.1995 0.0220 0.2323 0.0249 -0.0128 0.0109 0.0001 -0.0152 0.0108 ( 50.36%) -0.7096* C 4 s( 35.32%)p 1.83( 64.62%)d 0.00( 0.07%) 0.0000 -0.5942 0.0091 0.0004 0.7403 0.0139 0.2305 0.0313 -0.2090 0.0150 -0.0100 0.0134 -0.0002 -0.0167 0.0099 48. (0.31657) BD*( 2) C 3- C 4 ( 49.75%) 0.7053* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0018 0.0024 -0.0006 -0.3795 0.0061 0.5327 -0.0053 -0.7561 0.0062 0.0031 -0.0120 -0.0093 -0.0129 -0.0021 ( 50.25%) -0.7089* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 0.0005 -0.0001 -0.3793 0.0051 0.5356 -0.0071 -0.7541 0.0097 -0.0107 0.0085 0.0031 0.0043 -0.0151 49. (0.01222) BD*( 1) C 3- H 12 ( 37.47%) 0.6121* C 3 s( 28.99%)p 2.45( 70.93%)d 0.00( 0.08%) 0.0000 -0.5383 -0.0137 -0.0019 0.3461 -0.0138 0.6981 -0.0088 0.3193 -0.0009 -0.0164 -0.0058 -0.0159 0.0112 0.0085 ( 62.53%) -0.7908* H 12 s(100.00%) -1.0000 -0.0018 50. (0.01443) BD*( 1) C 4- C 5 ( 49.94%) 0.7067* C 4 s( 35.27%)p 1.83( 64.66%)d 0.00( 0.06%) 0.0000 -0.5938 0.0080 0.0007 -0.3528 -0.0346 -0.6601 -0.0084 -0.2917 0.0114 -0.0140 -0.0041 -0.0163 0.0105 0.0073 ( 50.06%) -0.7076* C 5 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.07%) 0.0000 -0.5933 0.0081 0.0006 0.3172 -0.0200 0.6656 0.0196 0.3199 0.0242 -0.0164 -0.0045 -0.0146 0.0087 0.0086 51. (0.01162) BD*( 1) C 4- H 11 ( 37.38%) 0.6114* C 4 s( 29.35%)p 2.40( 70.58%)d 0.00( 0.07%) 0.0000 -0.5416 -0.0137 -0.0010 -0.4260 0.0074 0.4718 -0.0092 0.5490 -0.0102 0.0118 0.0160 -0.0183 0.0011 -0.0028 ( 62.62%) -0.7913* H 11 s(100.00%) -1.0000 -0.0016 52. (0.01433) BD*( 1) C 5- C 6 ( 50.06%) 0.7076* C 5 s( 35.29%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5940 -0.0083 -0.0006 -0.3915 0.0167 0.4613 0.0303 0.5282 0.0135 -0.0100 -0.0164 0.0167 0.0009 0.0019 ( 49.94%) -0.7066* C 6 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 0.5944 -0.0082 -0.0007 0.4244 0.0345 -0.4288 0.0115 -0.5297 -0.0091 -0.0095 -0.0144 0.0183 -0.0018 0.0023 53. (0.31932) BD*( 2) C 5- C 6 ( 50.03%) 0.7073* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 -0.0003 0.0001 0.3783 -0.0055 -0.5404 0.0082 0.7511 -0.0109 0.0108 -0.0093 -0.0040 -0.0054 0.0144 ( 49.97%) -0.7069* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0007 -0.0002 0.0001 0.3812 -0.0054 -0.5443 0.0081 0.7469 -0.0111 -0.0065 -0.0046 -0.0060 -0.0093 -0.0162 54. (0.01179) BD*( 1) C 5- H 10 ( 37.41%) 0.6117* C 5 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.07%) 0.0000 -0.5424 -0.0132 -0.0010 -0.7755 0.0139 -0.2241 0.0040 0.2302 -0.0041 -0.0119 0.0125 0.0015 -0.0179 0.0109 ( 62.59%) -0.7911* H 10 s(100.00%) -1.0000 -0.0015 55. (0.01351) BD*( 1) C 6- C 7 ( 50.38%) 0.7098* C 6 s( 35.24%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 0.5935 -0.0089 -0.0004 -0.7426 -0.0173 -0.2004 0.0217 0.2324 0.0250 0.0129 -0.0111 0.0000 0.0157 -0.0110 ( 49.62%) -0.7044* C 7 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 0.5961 -0.0111 0.0000 0.7384 0.0129 0.2315 0.0314 -0.2094 0.0152 0.0097 -0.0133 0.0001 0.0163 -0.0095 56. (0.01161) BD*( 1) C 6- H 9 ( 37.38%) 0.6114* C 6 s( 29.36%)p 2.40( 70.57%)d 0.00( 0.07%) 0.0000 -0.5416 -0.0137 -0.0009 -0.3478 0.0058 -0.6916 0.0130 -0.3260 0.0065 -0.0160 -0.0060 -0.0162 0.0110 0.0078 ( 62.62%) -0.7913* H 9 s(100.00%) -1.0000 -0.0015 57. (0.01238) BD*( 1) C 7- H 8 ( 37.43%) 0.6118* C 7 s( 29.01%)p 2.44( 70.92%)d 0.00( 0.08%) 0.0000 -0.5384 -0.0137 -0.0017 0.4227 -0.0145 -0.4673 0.0021 -0.5584 0.0067 0.0117 0.0164 -0.0184 0.0006 -0.0033 ( 62.57%) -0.7910* H 8 s(100.00%) -1.0000 -0.0019 58. (0.01527) BD*( 1) C 13- N 14 ( 56.68%) 0.7529* C 13 s( 25.86%)p 2.86( 74.05%)d 0.00( 0.09%) 0.0000 0.5074 -0.0334 0.0005 -0.8077 -0.0336 -0.2050 -0.0112 0.2116 -0.0045 0.0033 -0.0102 0.0002 0.0245 -0.0150 ( 43.32%) -0.6582* N 14 s( 32.04%)p 2.12( 67.85%)d 0.00( 0.11%) 0.0000 0.5660 -0.0058 -0.0032 0.7774 0.0108 0.2028 0.0047 -0.1810 -0.0088 0.0083 -0.0069 0.0059 0.0276 -0.0142 59. (0.04396) BD*( 1) C 13- C 17 ( 53.75%) 0.7332* C 13 s( 20.48%)p 3.88( 79.41%)d 0.01( 0.11%) 0.0000 -0.4525 -0.0005 -0.0013 -0.0215 0.0021 -0.8780 -0.0010 0.1505 0.0079 -0.0010 0.0007 0.0099 0.0284 0.0138 ( 46.25%) -0.6801* C 17 s( 55.61%)p 0.80( 44.36%)d 0.00( 0.03%) 0.0000 -0.7450 -0.0333 -0.0018 -0.0078 0.0072 0.6526 -0.0410 -0.1253 0.0144 -0.0006 0.0003 0.0062 0.0137 0.0063 60. (0.01704) BD*( 1) C 13- H 20 ( 33.97%) 0.5828* C 13 s( 23.88%)p 3.18( 76.03%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0186 -0.0009 -0.2063 0.0125 0.3855 0.0019 0.7541 -0.0173 0.0036 0.0118 -0.0111 0.0014 -0.0248 ( 66.03%) -0.8126* H 20 s(100.00%) -1.0000 -0.0038 61. (0.00478) BD*( 1) N 14- H 15 ( 28.70%) 0.5357* N 14 s( 24.91%)p 3.01( 74.96%)d 0.01( 0.13%) 0.0000 -0.4991 0.0014 -0.0021 0.2316 0.0284 0.7751 0.0098 0.3068 0.0058 -0.0025 0.0062 -0.0153 0.0284 0.0142 ( 71.30%) -0.8444* H 15 s(100.00%) -1.0000 0.0018 62. (0.00707) BD*( 1) N 14- H 16 ( 29.12%) 0.5397* N 14 s( 25.24%)p 2.96( 74.63%)d 0.01( 0.13%) 0.0000 -0.5024 0.0004 -0.0021 0.1797 0.0290 -0.0436 -0.0028 -0.8433 -0.0144 -0.0062 -0.0031 0.0046 -0.0005 -0.0351 ( 70.88%) -0.8419* H 16 s(100.00%) -1.0000 0.0031 63. (0.05470) BD*( 1) C 17- N 18 ( 65.22%) 0.8076* C 17 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 -0.0038 -0.0033 0.0004 -0.2526 -0.0004 -0.1893 -0.0028 -0.9475 -0.0105 -0.0122 0.0039 -0.0450 0.0094 0.0134 ( 34.78%) -0.5897* N 18 s( 0.02%)p99.99( 99.84%)d 6.51( 0.13%) 0.0000 -0.0144 -0.0002 0.0001 -0.2533 -0.0018 -0.1658 -0.0015 -0.9522 -0.0065 0.0090 -0.0026 0.0335 -0.0061 -0.0100 64. (0.01421) BD*( 2) C 17- N 18 ( 62.15%) 0.7883* C 17 s( 44.64%)p 1.24( 55.29%)d 0.00( 0.07%) 0.0000 0.6642 -0.0728 -0.0021 -0.0114 -0.0024 0.7288 0.0250 -0.1450 -0.0042 -0.0015 0.0004 -0.0081 -0.0221 -0.0119 ( 37.85%) -0.6152* N 18 s( 53.48%)p 0.87( 46.37%)d 0.00( 0.15%) 0.0000 0.7309 -0.0222 -0.0014 0.0274 0.0004 -0.6732 0.0032 0.0989 -0.0014 -0.0019 0.0003 -0.0109 -0.0331 -0.0181 65. (0.05157) BD*( 3) C 17- N 18 ( 65.13%) 0.8070* C 17 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0011 0.0034 0.0002 0.9661 0.0093 -0.0352 -0.0033 -0.2506 -0.0040 0.0470 -0.0073 -0.0118 0.0008 0.0034 ( 34.87%) -0.5905* N 18 s( 0.02%)p99.99( 99.85%)d 8.28( 0.14%) 0.0000 -0.0128 0.0004 0.0001 0.9661 0.0071 -0.0120 0.0006 -0.2547 -0.0020 -0.0351 0.0057 0.0092 0.0010 -0.0026 66. (0.00469) BD*( 1) N 18- H 19 ( 23.68%) 0.4866* N 18 s( 46.34%)p 1.16( 53.58%)d 0.00( 0.08%) 0.0000 -0.6805 -0.0189 -0.0012 0.0166 0.0001 -0.7199 0.0099 0.1312 -0.0020 0.0011 -0.0002 0.0085 0.0230 0.0124 ( 76.32%) -0.8736* H 19 s(100.00%) -1.0000 -0.0043 67. (0.00545) RY ( 1) C 1 s( 0.08%)p99.99( 95.97%)d47.06( 3.95%) 0.0000 0.0012 0.0288 -0.0025 0.0061 0.1792 -0.0319 -0.7689 -0.0135 -0.5789 -0.0713 -0.0829 0.0841 0.0719 0.1237 68. (0.00216) RY ( 2) C 1 s( 0.17%)p99.99( 93.14%)d40.06( 6.69%) 0.0000 -0.0116 0.0367 -0.0138 0.0163 -0.8517 -0.0102 -0.3803 0.0123 0.2468 -0.0829 0.0923 0.0219 0.2008 -0.1034 69. (0.00073) RY ( 3) C 1 s( 57.07%)p 0.07( 4.14%)d 0.68( 38.79%) 0.0000 -0.0033 0.7530 -0.0603 0.0016 -0.0564 0.0117 -0.1020 -0.0205 0.1651 0.1839 -0.3169 -0.1475 -0.3986 0.2703 70. (0.00028) RY ( 4) C 1 s( 3.19%)p12.15( 38.80%)d18.16( 58.00%) 0.0000 -0.0106 0.1779 0.0131 -0.0011 0.3274 -0.0055 -0.2410 -0.0102 0.4718 0.1727 0.5380 0.3656 0.2405 0.2632 71. (0.00021) RY ( 5) C 1 s( 18.48%)p 0.95( 17.64%)d 3.46( 63.88%) 0.0000 0.0139 0.4156 -0.1091 0.0246 -0.0788 -0.0009 0.2459 0.0104 -0.3301 -0.5811 0.5285 -0.1192 0.0254 0.0839 72. (0.00010) RY ( 6) C 1 s( 1.81%)p21.39( 38.62%)d33.00( 59.57%) 73. (0.00004) RY ( 7) C 1 s( 28.10%)p 0.21( 5.98%)d 2.35( 65.92%) 74. (0.00002) RY ( 8) C 1 s( 8.26%)p 0.36( 2.93%)d10.75( 88.81%) 75. (0.00001) RY ( 9) C 1 s( 43.41%)p 0.06( 2.53%)d 1.25( 54.05%) 76. (0.00001) RY (10) C 1 s( 39.46%)p 0.01( 0.48%)d 1.52( 60.06%) 77. (0.00476) RY ( 1) C 2 s( 1.84%)p49.51( 91.00%)d 3.90( 7.16%) 0.0000 0.0021 0.1356 0.0017 -0.0209 -0.9009 -0.0011 -0.2804 0.0016 0.1393 -0.0780 0.0971 0.1320 -0.1877 0.0588 78. (0.00371) RY ( 2) C 2 s( 0.42%)p99.99( 94.74%)d11.41( 4.83%) 0.0000 -0.0023 0.0650 0.0013 0.0018 -0.0990 -0.0141 0.6956 -0.0119 0.6734 -0.1454 -0.1198 0.0399 0.0401 0.0983 79. (0.00239) RY ( 3) C 2 s( 7.37%)p11.83( 87.20%)d 0.74( 5.43%) 0.0000 -0.0096 0.2712 0.0059 0.0162 0.3272 -0.0066 -0.5932 0.0127 0.6423 0.0995 -0.1279 -0.0589 -0.1547 0.0255 80. (0.00070) RY ( 4) C 2 s( 0.05%)p 8.71( 0.39%)d99.99( 99.56%) 0.0000 -0.0008 0.0212 -0.0005 -0.0031 0.0200 0.0072 -0.0553 -0.0068 0.0190 0.3430 0.2198 0.2848 0.4239 0.7543 81. (0.00035) RY ( 5) C 2 s( 80.46%)p 0.05( 4.08%)d 0.19( 15.46%) 0.0000 0.0019 0.8867 -0.1356 0.0139 0.0225 -0.0006 0.1196 -0.0010 -0.1606 -0.0161 0.1892 0.0010 0.2705 -0.2130 82. (0.00020) RY ( 6) C 2 s( 0.81%)p 6.06( 4.93%)d99.99( 94.26%) 0.0000 0.0001 0.0900 0.0061 -0.0006 0.0185 0.0208 -0.1658 0.0167 -0.1439 -0.6920 -0.5531 0.0805 0.2646 0.2852 83. (0.00014) RY ( 7) C 2 s( 7.96%)p 1.12( 8.95%)d10.44( 83.09%) 0.0000 0.0046 0.2776 0.0506 0.0031 -0.0714 -0.0073 0.1752 0.0090 -0.2314 0.3974 -0.5210 -0.3086 -0.4335 0.3442 84. (0.00006) RY ( 8) C 2 s( 83.71%)p 0.02( 1.74%)d 0.17( 14.55%) 85. (0.00003) RY ( 9) C 2 s( 16.49%)p 0.43( 7.02%)d 4.64( 76.49%) 86. (0.00000) RY (10) C 2 s( 0.93%)p 0.10( 0.09%)d99.99( 98.98%) 87. (0.00474) RY ( 1) C 3 s( 0.05%)p99.99( 93.11%)d99.99( 6.85%) 0.0000 0.0109 0.0186 -0.0006 0.0148 0.4679 0.0247 0.7753 0.0111 0.3317 0.1282 0.1456 0.0762 -0.1526 -0.0416 88. (0.00215) RY ( 2) C 3 s( 0.49%)p99.99( 96.77%)d 5.54( 2.74%) 0.0000 -0.0127 0.0619 -0.0308 -0.0228 0.7882 0.0050 -0.2407 0.0185 -0.5363 -0.1286 -0.0110 0.0751 -0.0580 0.0417 89. (0.00064) RY ( 3) C 3 s( 0.11%)p99.99( 20.89%)d99.99( 79.00%) 0.0000 0.0008 0.0326 0.0011 -0.0046 -0.1871 0.0071 0.2453 -0.0083 -0.3370 -0.4355 0.3600 0.1106 0.1568 -0.6588 90. (0.00047) RY ( 4) C 3 s( 2.05%)p34.87( 71.31%)d13.03( 26.64%) 0.0000 -0.0003 0.1288 -0.0622 0.0045 0.2802 0.0006 -0.4453 -0.0022 0.6605 -0.2284 0.2877 0.1725 0.2656 -0.1766 91. (0.00016) RY ( 5) C 3 s( 90.45%)p 0.02( 1.84%)d 0.09( 7.72%) 0.0000 0.0066 0.9104 -0.2748 0.0176 -0.1127 0.0074 0.0714 0.0017 -0.0142 -0.1582 -0.0961 -0.0271 -0.1680 0.1180 92. (0.00009) RY ( 6) C 3 s( 8.24%)p 0.25( 2.08%)d10.89( 89.68%) 93. (0.00004) RY ( 7) C 3 s( 87.68%)p 0.01( 0.82%)d 0.13( 11.50%) 94. (0.00001) RY ( 8) C 3 s( 5.75%)p 1.01( 5.83%)d15.38( 88.42%) 95. (0.00001) RY ( 9) C 3 s( 3.60%)p 1.97( 7.08%)d24.79( 89.31%) 96. (0.00000) RY (10) C 3 s( 1.66%)p 0.27( 0.45%)d58.95( 97.89%) 97. (0.00478) RY ( 1) C 4 s( 0.11%)p99.99( 92.81%)d67.44( 7.08%) 0.0000 -0.0138 0.0260 -0.0136 0.0185 0.4608 -0.0182 -0.5626 -0.0219 -0.6309 0.1958 0.1146 -0.1025 0.0303 -0.0892 98. (0.00248) RY ( 2) C 4 s( 0.26%)p99.99( 98.72%)d 3.90( 1.02%) 0.0000 -0.0006 0.0510 -0.0028 -0.0323 0.7762 -0.0261 0.6184 -0.0024 0.0244 0.0006 -0.0388 -0.0505 0.0771 -0.0130 99. (0.00063) RY ( 3) C 4 s( 0.07%)p99.99( 7.43%)d99.99( 92.50%) 0.0000 0.0002 0.0270 -0.0014 0.0025 -0.1100 -0.0033 0.1416 0.0058 -0.2052 -0.2011 0.5890 0.4223 0.5986 0.0317 100. (0.00038) RY ( 4) C 4 s( 0.30%)p99.99( 81.97%)d60.06( 17.73%) 0.0000 0.0002 0.0541 -0.0047 -0.0036 -0.3574 0.0056 0.4732 -0.0057 -0.6841 -0.1093 -0.1231 -0.1380 -0.2174 -0.2896 101. (0.00015) RY ( 5) C 4 s( 87.49%)p 0.00( 0.31%)d 0.14( 12.20%) 0.0000 0.0043 0.9126 -0.2053 -0.0160 0.0038 0.0046 -0.0280 0.0116 0.0432 -0.0183 0.1538 0.1212 -0.2682 0.1067 102. (0.00011) RY ( 6) C 4 s( 10.67%)p 0.12( 1.28%)d 8.25( 88.05%) 0.0000 0.0023 0.3167 -0.0802 0.0193 -0.0838 0.0214 -0.0698 0.0056 0.0076 -0.1307 -0.4326 -0.4476 0.6888 -0.0385 103. (0.00004) RY ( 7) C 4 s( 97.63%)p 0.00( 0.04%)d 0.02( 2.33%) 104. (0.00000) RY ( 8) C 4 s( 0.48%)p14.41( 6.93%)d99.99( 92.58%) 105. (0.00000) RY ( 9) C 4 s( 2.98%)p 0.10( 0.30%)d32.48( 96.72%) 106. (0.00000) RY (10) C 4 s( 0.08%)p99.99( 10.38%)d99.99( 89.54%) 107. (0.00459) RY ( 1) C 5 s( 0.20%)p99.99( 92.25%)d38.49( 7.55%) 0.0000 -0.0134 0.0392 -0.0156 0.0305 0.8877 0.0089 0.2556 -0.0090 -0.2608 -0.0884 0.0743 0.1327 -0.1968 0.0765 108. (0.00222) RY ( 2) C 5 s( 0.00%)p 1.00( 98.92%)d 0.01( 1.08%) 0.0000 0.0001 0.0005 0.0004 -0.0021 0.0528 0.0328 -0.7925 0.0251 -0.5973 -0.0768 -0.0604 0.0038 0.0246 0.0244 109. (0.00061) RY ( 3) C 5 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 0.0000 0.0000 0.0010 0.0001 0.0033 -0.0371 -0.0050 0.0583 0.0065 -0.0697 -0.3420 -0.1683 -0.2609 -0.3924 -0.7893 110. (0.00040) RY ( 4) C 5 s( 0.02%)p99.99( 88.90%)d99.99( 11.08%) 0.0000 0.0000 0.0140 -0.0042 -0.0037 -0.3558 0.0048 0.5095 -0.0065 -0.7090 -0.0901 0.2071 0.1385 0.1988 -0.0329 111. (0.00012) RY ( 5) C 5 s( 0.38%)p 2.97( 1.14%)d99.99( 98.48%) 0.0000 0.0004 0.0592 -0.0181 -0.0027 0.0046 0.0239 -0.0832 0.0185 -0.0590 0.7170 0.5657 -0.0659 -0.2586 -0.2820 112. (0.00011) RY ( 6) C 5 s( 97.44%)p 0.00( 0.09%)d 0.03( 2.47%) 0.0000 0.0055 0.9256 -0.3430 -0.0169 -0.0165 -0.0063 -0.0046 0.0039 0.0160 -0.0518 -0.0109 -0.1314 0.0535 0.0418 113. (0.00004) RY ( 7) C 5 s( 98.80%)p 0.00( 0.02%)d 0.01( 1.19%) 114. (0.00000) RY ( 8) C 5 s( 0.32%)p23.32( 7.56%)d99.99( 92.12%) 115. (0.00000) RY ( 9) C 5 s( 1.38%)p 3.65( 5.05%)d67.65( 93.56%) 116. (0.00000) RY (10) C 5 s( 1.52%)p 3.48( 5.29%)d61.35( 93.19%) 117. (0.00480) RY ( 1) C 6 s( 0.11%)p99.99( 92.84%)d64.50( 7.05%) 0.0000 -0.0138 0.0266 -0.0139 0.0156 0.3681 0.0276 0.7962 0.0122 0.3973 -0.1369 -0.1475 -0.0763 0.1502 0.0397 118. (0.00247) RY ( 2) C 6 s( 0.19%)p99.99( 98.78%)d 5.31( 1.03%) 0.0000 -0.0010 0.0439 -0.0023 -0.0345 0.8261 0.0072 -0.1219 0.0221 -0.5374 0.0471 0.0008 -0.0546 0.0613 -0.0359 119. (0.00061) RY ( 3) C 6 s( 0.08%)p46.44( 3.80%)d99.99( 96.11%) 0.0000 0.0001 0.0285 -0.0025 -0.0045 -0.0835 0.0059 0.1067 -0.0095 -0.1398 -0.4983 0.4156 0.1724 0.2244 -0.6783 120. (0.00040) RY ( 4) C 6 s( 0.18%)p99.99( 86.11%)d77.71( 13.71%) 0.0000 0.0001 0.0420 -0.0003 -0.0021 -0.3686 0.0023 0.5112 -0.0051 -0.6811 0.1262 0.0692 0.1014 0.1453 0.2916 121. (0.00015) RY ( 5) C 6 s( 84.78%)p 0.00( 0.19%)d 0.18( 15.04%) 0.0000 0.0042 0.8967 -0.2089 -0.0157 0.0083 -0.0133 -0.0295 -0.0012 0.0228 -0.2155 0.0152 0.1415 -0.2474 0.1498 122. (0.00011) RY ( 6) C 6 s( 13.64%)p 0.09( 1.24%)d 6.24( 85.12%) 0.0000 0.0026 0.3585 -0.0887 0.0207 -0.0866 -0.0101 -0.0005 -0.0177 0.0636 0.5558 0.1133 -0.5029 0.4215 -0.3144 123. (0.00004) RY ( 7) C 6 s( 97.79%)p 0.00( 0.03%)d 0.02( 2.17%) 124. (0.00000) RY ( 8) C 6 s( 0.44%)p15.80( 6.97%)d99.99( 92.59%) 125. (0.00000) RY ( 9) C 6 s( 2.77%)p 0.15( 0.40%)d34.91( 96.82%) 126. (0.00000) RY (10) C 6 s( 0.08%)p99.99( 9.81%)d99.99( 90.11%) 127. (0.00478) RY ( 1) C 7 s( 0.04%)p99.99( 93.13%)d99.99( 6.83%) 0.0000 0.0110 0.0157 -0.0009 0.0175 0.5626 -0.0162 -0.5046 -0.0191 -0.5994 -0.1899 -0.1088 0.1039 -0.0332 0.0924 128. (0.00210) RY ( 2) C 7 s( 0.34%)p99.99( 97.06%)d 7.76( 2.60%) 0.0000 -0.0126 0.0503 -0.0259 -0.0212 0.7377 -0.0227 0.6344 -0.0001 0.1519 0.0266 0.0978 0.0664 -0.1063 0.0076 129. (0.00070) RY ( 3) C 7 s( 0.04%)p99.99( 35.68%)d99.99( 64.28%) 0.0000 0.0012 0.0123 0.0157 0.0010 -0.2064 -0.0053 0.3320 0.0030 -0.4516 -0.1354 0.4474 0.3555 0.5179 0.1723 130. (0.00052) RY ( 4) C 7 s( 1.71%)p33.83( 58.00%)d23.50( 40.28%) 0.0000 -0.0006 0.1174 -0.0580 0.0082 0.2328 -0.0021 -0.4414 0.0070 0.5753 -0.1783 0.4174 0.2375 0.3503 -0.1331 131. (0.00015) RY ( 5) C 7 s( 87.34%)p 0.02( 1.68%)d 0.13( 10.98%) 0.0000 0.0065 0.8940 -0.2723 0.0195 -0.1016 -0.0012 -0.0170 -0.0055 -0.0762 0.0987 0.1381 0.0213 -0.2571 0.1201 132. (0.00009) RY ( 6) C 7 s( 10.80%)p 0.18( 1.93%)d 8.08( 87.28%) 133. (0.00004) RY ( 7) C 7 s( 87.33%)p 0.01( 0.69%)d 0.14( 11.98%) 134. (0.00002) RY ( 8) C 7 s( 6.44%)p 0.68( 4.39%)d13.85( 89.17%) 135. (0.00001) RY ( 9) C 7 s( 4.10%)p 1.74( 7.14%)d21.64( 88.76%) 136. (0.00000) RY (10) C 7 s( 1.94%)p 0.24( 0.47%)d50.31( 97.59%) 137. (0.00092) RY ( 1) H 8 s(100.00%) -0.0019 1.0000 138. (0.00076) RY ( 1) H 9 s(100.00%) -0.0015 1.0000 139. (0.00074) RY ( 1) H 10 s(100.00%) -0.0015 1.0000 140. (0.00077) RY ( 1) H 11 s(100.00%) -0.0016 1.0000 141. (0.00091) RY ( 1) H 12 s(100.00%) -0.0018 1.0000 142. (0.00325) RY ( 1) C 13 s( 7.28%)p 9.55( 69.47%)d 3.20( 23.25%) 0.0000 0.0191 0.2661 0.0400 -0.0206 0.6722 0.0083 -0.2265 0.0103 0.4369 -0.3696 0.0989 0.1468 0.2541 -0.0031 143. (0.00264) RY ( 2) C 13 s( 4.45%)p15.64( 69.63%)d 5.82( 25.91%) 0.0000 -0.0023 0.2080 -0.0352 -0.0094 -0.2891 0.0127 0.3967 0.0318 0.6739 0.0040 -0.3251 0.0666 -0.1567 0.3527 144. (0.00139) RY ( 3) C 13 s( 12.11%)p 4.93( 59.76%)d 2.32( 28.13%) 0.0000 -0.0116 0.3449 0.0456 -0.0108 -0.2411 -0.0096 -0.7148 0.0074 0.1680 0.0369 0.0113 -0.2687 -0.4523 -0.0543 145. (0.00122) RY ( 4) C 13 s( 2.53%)p15.14( 38.27%)d23.42( 59.20%) 0.0000 -0.0201 0.1345 -0.0824 0.0056 -0.6122 0.0222 -0.0689 -0.0127 0.0492 -0.4523 0.4163 0.2099 0.4054 -0.0759 146. (0.00059) RY ( 5) C 13 s( 28.88%)p 0.08( 2.45%)d 2.38( 68.68%) 0.0000 0.0057 0.5369 -0.0220 -0.0263 0.0635 0.0023 0.1004 0.0048 -0.0981 0.5821 0.4021 0.4234 -0.0249 0.0795 147. (0.00032) RY ( 6) C 13 s( 7.23%)p 3.27( 23.64%)d 9.56( 69.13%) 0.0000 0.0104 0.2685 0.0092 -0.0309 0.1278 -0.0144 0.2828 0.0113 -0.3726 -0.4842 0.2509 -0.1922 -0.4172 0.4276 148. (0.00022) RY ( 7) C 13 s( 41.25%)p 0.24( 9.84%)d 1.19( 48.91%) 0.0000 0.0036 0.6039 -0.2187 -0.0002 -0.0185 -0.0039 0.1573 0.0054 -0.2707 -0.0815 -0.4975 -0.2075 0.2469 -0.3619 149. (0.00011) RY ( 8) C 13 s( 0.54%)p 5.36( 2.90%)d99.99( 96.56%) 0.0000 -0.0023 0.0620 0.0396 -0.0011 -0.0159 0.0215 -0.1618 -0.0023 -0.0463 0.2461 0.0394 -0.5019 0.5457 0.5948 150. (0.00004) RY ( 9) C 13 s( 95.33%)p 0.02( 1.79%)d 0.03( 2.88%) 151. (0.00001) RY (10) C 13 s( 0.36%)p62.35( 22.62%)d99.99( 77.02%) 152. (0.00248) RY ( 1) N 14 s( 2.73%)p34.21( 93.34%)d 1.44( 3.93%) 0.0000 -0.0025 0.1649 -0.0094 0.0148 0.3617 -0.0267 -0.4108 0.0093 0.7955 -0.0495 0.1323 0.0611 0.1048 -0.0681 153. (0.00129) RY ( 2) N 14 s( 2.51%)p33.28( 83.45%)d 5.60( 14.04%) 0.0000 -0.0041 0.1581 -0.0081 0.0042 0.0763 -0.0069 -0.7755 0.0119 -0.4766 -0.2249 -0.1251 0.0704 0.1902 0.1818 154. (0.00024) RY ( 3) N 14 s( 64.37%)p 0.48( 30.61%)d 0.08( 5.03%) 0.0000 -0.0082 0.8007 0.0504 0.0077 -0.5433 0.0113 0.0343 -0.0092 0.0972 0.0730 -0.0913 -0.0651 0.1185 -0.1353 155. (0.00006) RY ( 4) N 14 s( 22.83%)p 2.19( 50.08%)d 1.19( 27.09%) 156. (0.00001) RY ( 5) N 14 s( 0.84%)p 1.23( 1.03%)d99.99( 98.13%) 157. (0.00001) RY ( 6) N 14 s( 1.91%)p 6.84( 13.07%)d44.49( 85.02%) 158. (0.00001) RY ( 7) N 14 s( 0.44%)p26.56( 11.75%)d99.99( 87.80%) 159. (0.00000) RY ( 8) N 14 s( 1.70%)p 0.32( 0.55%)d57.51( 97.75%) 160. (0.00000) RY ( 9) N 14 s( 72.48%)p 0.20( 14.37%)d 0.18( 13.15%) 161. (0.00000) RY (10) N 14 s( 30.30%)p 0.07( 2.09%)d 2.23( 67.60%) 162. (0.00078) RY ( 1) H 15 s(100.00%) 0.0018 1.0000 163. (0.00116) RY ( 1) H 16 s(100.00%) 0.0031 1.0000 164. (0.00584) RY ( 1) C 17 s( 87.22%)p 0.14( 11.90%)d 0.01( 0.88%) 0.0000 0.0355 0.9332 -0.0081 -0.0032 -0.1981 0.0685 -0.2712 -0.0175 -0.0350 -0.0102 -0.0038 0.0735 0.0539 0.0192 165. (0.00296) RY ( 2) C 17 s( 3.37%)p26.61( 89.58%)d 2.10( 7.06%) 0.0000 0.0135 0.1810 0.0268 0.0026 0.9434 0.0118 -0.0579 0.0041 -0.0476 -0.2388 0.0775 -0.0720 0.0476 0.0117 166. (0.00193) RY ( 3) C 17 s( 0.33%)p99.99( 50.24%)d99.99( 49.43%) 0.0000 0.0107 0.0547 0.0130 0.0019 -0.0425 0.0056 -0.0043 0.0259 0.7070 -0.0046 0.0586 -0.6577 0.1672 0.1741 167. (0.00116) RY ( 4) C 17 s( 9.98%)p 5.44( 54.35%)d 3.57( 35.67%) 0.0000 0.0361 -0.1859 0.2529 -0.0296 0.1326 -0.0185 -0.7222 0.0041 0.0555 0.5541 -0.1103 0.0631 0.1756 -0.0515 168. (0.00052) RY ( 5) C 17 s( 13.53%)p 1.82( 24.60%)d 4.57( 61.87%) 0.0000 0.0205 -0.1640 0.3286 0.0364 -0.1493 -0.0188 -0.3852 -0.0123 0.2711 -0.6970 0.1231 0.3307 -0.0197 0.0892 169. (0.00014) RY ( 6) C 17 s( 41.63%)p 0.65( 27.26%)d 0.75( 31.10%) 0.0000 -0.0098 0.0075 0.6451 0.0035 -0.0973 0.0129 0.0525 0.0287 -0.5093 -0.0646 0.0130 -0.4341 0.0012 0.3439 170. (0.00007) RY ( 7) C 17 s( 27.71%)p 1.30( 35.92%)d 1.31( 36.37%) 171. (0.00002) RY ( 8) C 17 s( 8.53%)p 0.64( 5.50%)d10.08( 85.97%) 172. (0.00001) RY ( 9) C 17 s( 0.04%)p10.76( 0.38%)d99.99( 99.59%) 173. (0.00000) RY (10) C 17 s( 7.41%)p 0.15( 1.11%)d12.34( 91.48%) 174. (0.00414) RY ( 1) N 18 s( 78.74%)p 0.27( 21.21%)d 0.00( 0.05%) 0.0000 0.0042 0.8871 -0.0209 -0.0006 -0.0050 -0.0209 0.4593 0.0032 -0.0255 -0.0123 0.0023 0.0053 -0.0174 -0.0065 175. (0.00024) RY ( 2) N 18 s( 0.05%)p99.99( 97.12%)d52.94( 2.83%) 0.0000 0.0013 0.0227 -0.0042 -0.0035 0.2971 0.0027 -0.0963 0.0121 -0.9346 -0.0301 0.0051 0.1636 -0.0176 -0.0156 176. (0.00013) RY ( 3) N 18 s( 2.66%)p35.04( 93.19%)d 1.56( 4.15%) 0.0000 0.0025 0.0766 0.1439 0.0123 -0.9143 -0.0027 -0.1615 0.0056 -0.2638 0.1531 -0.0138 0.0802 0.0719 -0.0794 177. (0.00001) RY ( 4) N 18 s( 18.81%)p 2.09( 39.39%)d 2.22( 41.80%) 178. (0.00001) RY ( 5) N 18 s( 6.64%)p 3.47( 23.05%)d10.59( 70.31%) 179. (0.00000) RY ( 6) N 18 s( 60.25%)p 0.08( 4.74%)d 0.58( 35.02%) 180. (0.00000) RY ( 7) N 18 s( 4.20%)p 2.03( 8.53%)d20.77( 87.27%) 181. (0.00000) RY ( 8) N 18 s( 0.86%)p 1.81( 1.56%)d99.99( 97.58%) 182. (0.00000) RY ( 9) N 18 s( 14.77%)p 0.45( 6.66%)d 5.32( 78.57%) 183. (0.00000) RY (10) N 18 s( 13.16%)p 0.37( 4.93%)d 6.23( 81.91%) 184. (0.00071) RY ( 1) H 19 s(100.00%) -0.0043 1.0000 185. (0.00125) RY ( 1) H 20 s(100.00%) -0.0038 1.0000 186. (0.00127) RY ( 1) H 21 s(100.00%) -0.0023 1.0000 187. (0.00124) RY ( 1) H 22 s(100.00%) -0.0021 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 =============================================================================== 12. LP ( 1) N 14 -- -- 116.7 132.2 -- -- -- -- 13. BD ( 1) C 1- C 2 105.0 15.6 -- -- -- 74.1 196.1 1.0 14. BD ( 1) C 1- C 13 133.4 161.1 134.2 159.1 1.6 44.3 341.9 2.4 17. BD ( 1) C 2- C 3 131.0 313.1 131.5 311.2 1.5 -- -- -- 18. BD ( 1) C 2- C 7 67.8 62.7 67.2 64.2 1.5 112.0 241.6 1.1 19. BD ( 2) C 2- C 7 67.8 62.7 40.9 306.0 89.2 42.5 303.8 88.7 20. BD ( 1) C 3- C 4 106.0 16.2 107.0 15.0 1.6 75.0 197.5 1.6 21. BD ( 2) C 3- C 4 106.0 16.2 139.3 124.3 89.2 40.5 304.6 89.3 23. BD ( 1) C 4- C 5 67.6 63.2 68.8 61.7 1.8 113.5 244.6 1.8 25. BD ( 1) C 5- C 6 48.8 132.5 48.8 130.2 1.8 131.2 314.9 1.8 26. BD ( 2) C 5- C 6 48.8 132.5 138.1 125.5 89.6 139.0 125.4 89.6 28. BD ( 1) C 6- C 7 74.1 196.2 73.0 194.9 1.6 105.0 17.6 1.5 31. BD ( 1) C 13- N 14 78.2 192.6 76.7 193.0 1.5 102.5 13.5 1.2 32. BD ( 1) C 13- C 17 101.1 88.5 -- -- -- 79.6 270.0 1.6 33. BD ( 1) C 13- H 20 150.4 301.0 151.1 299.3 1.1 -- -- -- 34. BD ( 1) N 14- H 15 110.2 255.4 110.1 254.2 1.2 -- -- -- 35. BD ( 1) N 14- H 16 10.0 172.0 11.7 169.1 1.7 -- -- -- 36. BD ( 1) C 17- N 18 99.8 91.6 19.7 40.9 87.2 17.2 30.7 88.8 37. BD ( 2) C 17- N 18 99.8 91.6 101.4 90.6 1.8 81.4 272.2 1.4 38. BD ( 3) C 17- N 18 99.8 91.6 75.9 176.2 87.3 75.1 180.2 88.8 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 12. LP ( 1) N 14 40. BD*( 1) C 1- C 2 0.54 0.71 0.017 12. LP ( 1) N 14 41. BD*( 1) C 1- C 13 6.86 0.62 0.058 12. LP ( 1) N 14 59. BD*( 1) C 13- C 17 5.28 0.65 0.052 12. LP ( 1) N 14 65. BD*( 3) C 17- N 18 2.59 0.31 0.025 12. LP ( 1) N 14 142. RY ( 1) C 13 1.15 1.37 0.035 13. BD ( 1) C 1- C 2 42. BD*( 1) C 1- H 21 0.70 0.99 0.024 13. BD ( 1) C 1- C 2 43. BD*( 1) C 1- H 22 0.52 0.99 0.020 13. BD ( 1) C 1- C 2 44. BD*( 1) C 2- C 3 1.29 1.12 0.034 13. BD ( 1) C 1- C 2 45. BD*( 1) C 2- C 7 1.27 1.12 0.034 13. BD ( 1) C 1- C 2 47. BD*( 1) C 3- C 4 1.78 1.14 0.040 13. BD ( 1) C 1- C 2 55. BD*( 1) C 6- C 7 1.79 1.13 0.040 13. BD ( 1) C 1- C 2 58. BD*( 1) C 13- N 14 2.44 0.88 0.041 13. BD ( 1) C 1- C 2 87. RY ( 1) C 3 1.24 1.81 0.042 13. BD ( 1) C 1- C 2 127. RY ( 1) C 7 1.26 1.81 0.043 14. BD ( 1) C 1- C 13 40. BD*( 1) C 1- C 2 0.55 0.97 0.021 14. BD ( 1) C 1- C 13 46. BD*( 2) C 2- C 7 2.60 0.59 0.035 14. BD ( 1) C 1- C 13 59. BD*( 1) C 13- C 17 0.57 0.91 0.020 14. BD ( 1) C 1- C 13 60. BD*( 1) C 13- H 20 0.74 0.99 0.024 14. BD ( 1) C 1- C 13 63. BD*( 1) C 17- N 18 4.27 0.56 0.044 14. BD ( 1) C 1- C 13 64. BD*( 2) C 17- N 18 2.92 1.43 0.058 14. BD ( 1) C 1- C 13 65. BD*( 3) C 17- N 18 0.84 0.56 0.019 14. BD ( 1) C 1- C 13 79. RY ( 3) C 2 1.21 1.40 0.037 14. BD ( 1) C 1- C 13 152. RY ( 1) N 14 1.06 1.40 0.034 14. BD ( 1) C 1- C 13 164. RY ( 1) C 17 0.57 1.39 0.025 15. BD ( 1) C 1- H 21 45. BD*( 1) C 2- C 7 2.35 1.06 0.044 15. BD ( 1) C 1- H 21 46. BD*( 2) C 2- C 7 1.95 0.52 0.028 15. BD ( 1) C 1- H 21 59. BD*( 1) C 13- C 17 4.07 0.83 0.052 15. BD ( 1) C 1- H 21 63. BD*( 1) C 17- N 18 0.50 0.48 0.014 15. BD ( 1) C 1- H 21 78. RY ( 2) C 2 0.57 1.56 0.027 16. BD ( 1) C 1- H 22 44. BD*( 1) C 2- C 3 3.13 1.06 0.051 16. BD ( 1) C 1- H 22 60. BD*( 1) C 13- H 20 2.34 0.91 0.041 16. BD ( 1) C 1- H 22 78. RY ( 2) C 2 0.79 1.57 0.031 17. BD ( 1) C 2- C 3 40. BD*( 1) C 1- C 2 1.18 0.99 0.031 17. BD ( 1) C 2- C 3 43. BD*( 1) C 1- H 22 0.60 1.03 0.022 17. BD ( 1) C 2- C 3 45. BD*( 1) C 2- C 7 2.34 1.16 0.047 17. BD ( 1) C 2- C 3 47. BD*( 1) C 3- C 4 1.73 1.17 0.040 17. BD ( 1) C 2- C 3 49. BD*( 1) C 3- H 12 1.02 1.06 0.029 17. BD ( 1) C 2- C 3 51. BD*( 1) C 4- H 11 1.68 1.07 0.038 17. BD ( 1) C 2- C 3 57. BD*( 1) C 7- H 8 1.82 1.06 0.039 17. BD ( 1) C 2- C 3 67. RY ( 1) C 1 1.29 1.65 0.041 17. BD ( 1) C 2- C 3 97. RY ( 1) C 4 1.11 1.85 0.040 17. BD ( 1) C 2- C 3 98. RY ( 2) C 4 0.92 1.31 0.031 17. BD ( 1) C 2- C 3 127. RY ( 1) C 7 0.66 1.85 0.031 18. BD ( 1) C 2- C 7 40. BD*( 1) C 1- C 2 1.18 0.99 0.031 18. BD ( 1) C 2- C 7 44. BD*( 1) C 2- C 3 2.37 1.16 0.047 18. BD ( 1) C 2- C 7 49. BD*( 1) C 3- H 12 1.81 1.07 0.039 18. BD ( 1) C 2- C 7 55. BD*( 1) C 6- C 7 1.74 1.17 0.040 18. BD ( 1) C 2- C 7 56. BD*( 1) C 6- H 9 1.65 1.07 0.038 18. BD ( 1) C 2- C 7 57. BD*( 1) C 7- H 8 1.06 1.07 0.030 18. BD ( 1) C 2- C 7 67. RY ( 1) C 1 1.10 1.65 0.038 18. BD ( 1) C 2- C 7 87. RY ( 1) C 3 0.66 1.85 0.031 18. BD ( 1) C 2- C 7 117. RY ( 1) C 6 1.13 1.85 0.041 18. BD ( 1) C 2- C 7 118. RY ( 2) C 6 0.91 1.31 0.031 19. BD ( 2) C 2- C 7 41. BD*( 1) C 1- C 13 5.21 0.57 0.048 19. BD ( 2) C 2- C 7 42. BD*( 1) C 1- H 21 1.82 0.69 0.032 19. BD ( 2) C 2- C 7 48. BD*( 2) C 3- C 4 19.72 0.29 0.067 19. BD ( 2) C 2- C 7 53. BD*( 2) C 5- C 6 19.50 0.29 0.067 19. BD ( 2) C 2- C 7 65. BD*( 3) C 17- N 18 0.87 0.25 0.013 19. BD ( 2) C 2- C 7 89. RY ( 3) C 3 1.04 1.91 0.040 19. BD ( 2) C 2- C 7 119. RY ( 3) C 6 0.64 2.15 0.033 19. BD ( 2) C 2- C 7 120. RY ( 4) C 6 1.00 1.01 0.028 20. BD ( 1) C 3- C 4 40. BD*( 1) C 1- C 2 2.86 0.99 0.048 20. BD ( 1) C 3- C 4 44. BD*( 1) C 2- C 3 1.88 1.16 0.042 20. BD ( 1) C 3- C 4 49. BD*( 1) C 3- H 12 1.10 1.06 0.030 20. BD ( 1) C 3- C 4 50. BD*( 1) C 4- C 5 1.53 1.16 0.038 20. BD ( 1) C 3- C 4 51. BD*( 1) C 4- H 11 1.01 1.07 0.029 20. BD ( 1) C 3- C 4 54. BD*( 1) C 5- H 10 1.83 1.07 0.040 20. BD ( 1) C 3- C 4 77. RY ( 1) C 2 1.60 1.90 0.049 20. BD ( 1) C 3- C 4 78. RY ( 2) C 2 0.82 1.66 0.033 20. BD ( 1) C 3- C 4 107. RY ( 1) C 5 0.93 1.85 0.037 20. BD ( 1) C 3- C 4 108. RY ( 2) C 5 0.86 1.30 0.030 21. BD ( 2) C 3- C 4 46. BD*( 2) C 2- C 7 20.89 0.28 0.068 21. BD ( 2) C 3- C 4 53. BD*( 2) C 5- C 6 19.94 0.28 0.067 21. BD ( 2) C 3- C 4 79. RY ( 3) C 2 0.51 1.09 0.021 21. BD ( 2) C 3- C 4 110. RY ( 4) C 5 1.68 0.97 0.036 22. BD ( 1) C 3- H 12 44. BD*( 1) C 2- C 3 0.54 1.06 0.021 22. BD ( 1) C 3- H 12 45. BD*( 1) C 2- C 7 3.55 1.06 0.055 22. BD ( 1) C 3- H 12 47. BD*( 1) C 3- C 4 0.52 1.07 0.021 22. BD ( 1) C 3- H 12 50. BD*( 1) C 4- C 5 3.05 1.06 0.051 22. BD ( 1) C 3- H 12 77. RY ( 1) C 2 1.20 1.80 0.041 22. BD ( 1) C 3- H 12 97. RY ( 1) C 4 0.98 1.75 0.037 23. BD ( 1) C 4- C 5 47. BD*( 1) C 3- C 4 1.53 1.17 0.038 23. BD ( 1) C 4- C 5 49. BD*( 1) C 3- H 12 1.92 1.06 0.040 23. BD ( 1) C 4- C 5 51. BD*( 1) C 4- H 11 1.01 1.07 0.029 23. BD ( 1) C 4- C 5 52. BD*( 1) C 5- C 6 1.47 1.17 0.037 23. BD ( 1) C 4- C 5 54. BD*( 1) C 5- H 10 0.99 1.07 0.029 23. BD ( 1) C 4- C 5 56. BD*( 1) C 6- H 9 1.91 1.07 0.040 23. BD ( 1) C 4- C 5 87. RY ( 1) C 3 0.87 1.85 0.036 23. BD ( 1) C 4- C 5 88. RY ( 2) C 3 1.00 1.38 0.033 23. BD ( 1) C 4- C 5 117. RY ( 1) C 6 0.92 1.85 0.037 23. BD ( 1) C 4- C 5 118. RY ( 2) C 6 0.97 1.30 0.032 24. BD ( 1) C 4- H 11 44. BD*( 1) C 2- C 3 3.31 1.05 0.053 24. BD ( 1) C 4- H 11 52. BD*( 1) C 5- C 6 3.07 1.06 0.051 24. BD ( 1) C 4- H 11 87. RY ( 1) C 3 0.84 1.75 0.034 24. BD ( 1) C 4- H 11 107. RY ( 1) C 5 0.92 1.75 0.036 25. BD ( 1) C 5- C 6 50. BD*( 1) C 4- C 5 1.47 1.16 0.037 25. BD ( 1) C 5- C 6 51. BD*( 1) C 4- H 11 1.88 1.07 0.040 25. BD ( 1) C 5- C 6 54. BD*( 1) C 5- H 10 1.01 1.07 0.029 25. BD ( 1) C 5- C 6 55. BD*( 1) C 6- C 7 1.53 1.17 0.038 25. BD ( 1) C 5- C 6 56. BD*( 1) C 6- H 9 1.03 1.07 0.030 25. BD ( 1) C 5- C 6 57. BD*( 1) C 7- H 8 1.91 1.06 0.040 25. BD ( 1) C 5- C 6 97. RY ( 1) C 4 0.93 1.85 0.037 25. BD ( 1) C 5- C 6 98. RY ( 2) C 4 0.95 1.30 0.031 25. BD ( 1) C 5- C 6 127. RY ( 1) C 7 0.86 1.84 0.036 25. BD ( 1) C 5- C 6 128. RY ( 2) C 7 1.01 1.37 0.033 26. BD ( 2) C 5- C 6 46. BD*( 2) C 2- C 7 21.10 0.28 0.068 26. BD ( 2) C 5- C 6 48. BD*( 2) C 3- C 4 20.46 0.28 0.068 26. BD ( 2) C 5- C 6 100. RY ( 4) C 4 1.89 1.06 0.040 26. BD ( 2) C 5- C 6 130. RY ( 4) C 7 1.70 1.40 0.044 27. BD ( 1) C 5- H 10 47. BD*( 1) C 3- C 4 3.10 1.07 0.051 27. BD ( 1) C 5- H 10 55. BD*( 1) C 6- C 7 3.13 1.06 0.051 27. BD ( 1) C 5- H 10 97. RY ( 1) C 4 0.92 1.75 0.036 27. BD ( 1) C 5- H 10 117. RY ( 1) C 6 0.92 1.74 0.036 28. BD ( 1) C 6- C 7 40. BD*( 1) C 1- C 2 2.91 0.99 0.048 28. BD ( 1) C 6- C 7 45. BD*( 1) C 2- C 7 1.88 1.16 0.042 28. BD ( 1) C 6- C 7 52. BD*( 1) C 5- C 6 1.53 1.17 0.038 28. BD ( 1) C 6- C 7 54. BD*( 1) C 5- H 10 1.86 1.07 0.040 28. BD ( 1) C 6- C 7 56. BD*( 1) C 6- H 9 1.00 1.07 0.029 28. BD ( 1) C 6- C 7 57. BD*( 1) C 7- H 8 1.08 1.06 0.030 28. BD ( 1) C 6- C 7 77. RY ( 1) C 2 1.18 1.90 0.042 28. BD ( 1) C 6- C 7 78. RY ( 2) C 2 1.28 1.66 0.041 28. BD ( 1) C 6- C 7 107. RY ( 1) C 5 0.93 1.85 0.037 28. BD ( 1) C 6- C 7 108. RY ( 2) C 5 0.86 1.30 0.030 29. BD ( 1) C 6- H 9 45. BD*( 1) C 2- C 7 3.29 1.06 0.053 29. BD ( 1) C 6- H 9 50. BD*( 1) C 4- C 5 3.09 1.06 0.051 29. BD ( 1) C 6- H 9 107. RY ( 1) C 5 0.92 1.75 0.036 29. BD ( 1) C 6- H 9 127. RY ( 1) C 7 0.83 1.74 0.034 30. BD ( 1) C 7- H 8 44. BD*( 1) C 2- C 3 3.58 1.06 0.055 30. BD ( 1) C 7- H 8 45. BD*( 1) C 2- C 7 0.55 1.06 0.021 30. BD ( 1) C 7- H 8 52. BD*( 1) C 5- C 6 3.01 1.07 0.051 30. BD ( 1) C 7- H 8 55. BD*( 1) C 6- C 7 0.52 1.07 0.021 30. BD ( 1) C 7- H 8 77. RY ( 1) C 2 1.19 1.80 0.041 30. BD ( 1) C 7- H 8 117. RY ( 1) C 6 0.98 1.75 0.037 31. BD ( 1) C 13- N 14 40. BD*( 1) C 1- C 2 1.03 1.09 0.030 31. BD ( 1) C 13- N 14 64. BD*( 2) C 17- N 18 2.06 1.56 0.051 31. BD ( 1) C 13- N 14 65. BD*( 3) C 17- N 18 4.43 0.69 0.049 31. BD ( 1) C 13- N 14 68. RY ( 2) C 1 0.76 1.43 0.029 31. BD ( 1) C 13- N 14 165. RY ( 2) C 17 1.26 1.42 0.038 32. BD ( 1) C 13- C 17 42. BD*( 1) C 1- H 21 1.20 1.11 0.033 32. BD ( 1) C 13- C 17 61. BD*( 1) N 14- H 15 1.54 1.14 0.037 32. BD ( 1) C 13- C 17 64. BD*( 2) C 17- N 18 1.79 1.54 0.047 32. BD ( 1) C 13- C 17 66. BD*( 1) N 18- H 19 1.99 1.07 0.041 32. BD ( 1) C 13- C 17 67. RY ( 1) C 1 0.94 1.73 0.036 32. BD ( 1) C 13- C 17 153. RY ( 2) N 14 0.60 1.81 0.029 32. BD ( 1) C 13- C 17 174. RY ( 1) N 18 5.85 2.54 0.109 33. BD ( 1) C 13- H 20 43. BD*( 1) C 1- H 22 2.05 0.97 0.040 33. BD ( 1) C 13- H 20 62. BD*( 1) N 14- H 16 2.33 0.99 0.043 33. BD ( 1) C 13- H 20 63. BD*( 1) C 17- N 18 7.21 0.53 0.055 33. BD ( 1) C 13- H 20 64. BD*( 2) C 17- N 18 2.96 1.40 0.057 33. BD ( 1) C 13- H 20 65. BD*( 3) C 17- N 18 1.80 0.53 0.028 33. BD ( 1) C 13- H 20 67. RY ( 1) C 1 0.65 1.59 0.029 33. BD ( 1) C 13- H 20 153. RY ( 2) N 14 0.54 1.67 0.027 33. BD ( 1) C 13- H 20 166. RY ( 3) C 17 1.02 1.88 0.039 34. BD ( 1) N 14- H 15 59. BD*( 1) C 13- C 17 2.54 0.95 0.044 34. BD ( 1) N 14- H 15 60. BD*( 1) C 13- H 20 0.52 1.02 0.021 34. BD ( 1) N 14- H 15 65. BD*( 3) C 17- N 18 0.52 0.60 0.016 34. BD ( 1) N 14- H 15 143. RY ( 2) C 13 0.54 1.90 0.028 35. BD ( 1) N 14- H 16 60. BD*( 1) C 13- H 20 2.12 1.03 0.042 35. BD ( 1) N 14- H 16 142. RY ( 1) C 13 0.62 1.66 0.029 36. BD ( 1) C 17- N 18 41. BD*( 1) C 1- C 13 1.08 0.78 0.026 36. BD ( 1) C 17- N 18 60. BD*( 1) C 13- H 20 0.88 0.89 0.025 37. BD ( 2) C 17- N 18 59. BD*( 1) C 13- C 17 1.62 1.33 0.041 37. BD ( 2) C 17- N 18 66. BD*( 1) N 18- H 19 2.16 1.38 0.049 38. BD ( 3) C 17- N 18 58. BD*( 1) C 13- N 14 1.94 0.79 0.035 39. BD ( 1) N 18- H 19 59. BD*( 1) C 13- C 17 2.95 1.11 0.051 39. BD ( 1) N 18- H 19 64. BD*( 2) C 17- N 18 3.11 1.64 0.064 39. BD ( 1) N 18- H 19 164. RY ( 1) C 17 1.53 1.59 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H11N2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22461 2. CR ( 1) C 2 2.00000 -10.21230 3. CR ( 1) C 3 2.00000 -10.19986 4. CR ( 1) C 4 2.00000 -10.19821 5. CR ( 1) C 5 2.00000 -10.19772 6. CR ( 1) C 6 2.00000 -10.19806 7. CR ( 1) C 7 2.00000 -10.20019 8. CR ( 1) C 13 1.99999 -10.30623 9. CR ( 1) N 14 2.00000 -14.35923 10. CR ( 1) C 17 1.99999 -10.36939 11. CR ( 1) N 18 2.00000 -14.47701 12. LP ( 1) N 14 1.92500 -0.31105 41(v),59(v),65(r),142(v) 40(r) 13. BD ( 1) C 1- C 2 1.97651 -0.55445 58(v),55(v),47(v),44(g) 45(g),127(v),87(v),42(g) 43(g) 14. BD ( 1) C 1- C 13 1.95490 -0.56464 63(v),64(v),46(v),79(v) 152(v),65(v),60(g),164(v) 59(g),40(g) 15. BD ( 1) C 1- H 21 1.96857 -0.48798 59(v),45(v),46(v),78(v) 63(r) 16. BD ( 1) C 1- H 22 1.98167 -0.49297 44(v),60(v),78(v) 17. BD ( 1) C 2- C 3 1.97636 -0.59021 45(g),57(v),47(g),51(v) 67(v),40(g),97(v),49(g) 98(v),127(v),43(v) 18. BD ( 1) C 2- C 7 1.97656 -0.59167 44(g),49(v),55(g),56(v) 40(g),117(v),67(v),57(g) 118(v),87(v) 19. BD ( 2) C 2- C 7 1.66927 -0.25457 48(v),53(v),41(v),42(v) 89(v),120(v),65(r),119(v) 20. BD ( 1) C 3- C 4 1.98032 -0.58878 40(v),44(g),54(v),77(v) 50(g),49(g),51(g),107(v) 108(v),78(v) 21. BD ( 2) C 3- C 4 1.66525 -0.25117 46(v),53(v),110(v),79(v) 22. BD ( 1) C 3- H 12 1.98255 -0.48857 45(v),50(v),77(v),97(v) 44(g),47(g) 23. BD ( 1) C 4- C 5 1.98174 -0.58731 49(v),56(v),47(g),52(g) 51(g),88(v),54(g),118(v) 117(v),87(v) 24. BD ( 1) C 4- H 11 1.98316 -0.48647 44(v),52(v),107(v),87(v) 25. BD ( 1) C 5- C 6 1.98177 -0.58808 57(v),51(v),55(g),50(g) 56(g),128(v),54(g),98(v) 97(v),127(v) 26. BD ( 2) C 5- C 6 1.65629 -0.24933 46(v),48(v),100(v),130(v) 27. BD ( 1) C 5- H 10 1.98331 -0.48651 55(v),47(v),117(v),97(v) 28. BD ( 1) C 6- C 7 1.98025 -0.58805 40(v),45(g),54(v),52(g) 78(v),77(v),57(g),56(g) 107(v),108(v) 29. BD ( 1) C 6- H 9 1.98309 -0.48647 45(v),50(v),107(v),127(v) 30. BD ( 1) C 7- H 8 1.98268 -0.48896 44(v),52(v),77(v),117(v) 45(g),55(g) 31. BD ( 1) C 13- N 14 1.97776 -0.68851 65(v),64(v),165(v),40(v) 68(v) 32. BD ( 1) C 13- C 17 1.98417 -0.67359 174(v),66(v),64(g),61(v) 42(v),67(v),153(v) 33. BD ( 1) C 13- H 20 1.94461 -0.53111 63(v),64(v),62(v),43(v) 65(v),166(v),67(v),153(v) 34. BD ( 1) N 14- H 15 1.98285 -0.60320 59(v),143(v),60(v),65(r) 35. BD ( 1) N 14- H 16 1.98962 -0.60555 60(v),142(v) 36. BD ( 1) C 17- N 18 1.99489 -0.46681 41(v),60(v) 37. BD ( 2) C 17- N 18 1.99486 -0.98303 66(g),59(g) 38. BD ( 3) C 17- N 18 1.99364 -0.46598 58(v) 39. BD ( 1) N 18- H 19 1.99280 -0.76612 64(g),59(v),164(v) ------ non-Lewis ---------------------------------- 40. BD*( 1) C 1- C 2 0.02075 0.40249 41. BD*( 1) C 1- C 13 0.04210 0.31081 42. BD*( 1) C 1- H 21 0.01107 0.43907 43. BD*( 1) C 1- H 22 0.00985 0.43566 44. BD*( 1) C 2- C 3 0.02211 0.56673 45. BD*( 1) C 2- C 7 0.02150 0.56968 46. BD*( 2) C 2- C 7 0.35891 0.02715 47. BD*( 1) C 3- C 4 0.01334 0.58060 48. BD*( 2) C 3- C 4 0.31657 0.03091 49. BD*( 1) C 3- H 12 0.01222 0.47336 50. BD*( 1) C 4- C 5 0.01443 0.57568 51. BD*( 1) C 4- H 11 0.01162 0.48207 52. BD*( 1) C 5- C 6 0.01433 0.57849 53. BD*( 2) C 5- C 6 0.31932 0.03206 54. BD*( 1) C 5- H 10 0.01179 0.48289 55. BD*( 1) C 6- C 7 0.01351 0.57731 56. BD*( 1) C 6- H 9 0.01161 0.48196 57. BD*( 1) C 7- H 8 0.01238 0.47392 58. BD*( 1) C 13- N 14 0.01527 0.32415 59. BD*( 1) C 13- C 17 0.04396 0.34293 60. BD*( 1) C 13- H 20 0.01704 0.42154 61. BD*( 1) N 14- H 15 0.00478 0.46517 62. BD*( 1) N 14- H 16 0.00707 0.45973 63. BD*( 1) C 17- N 18 0.05470 -0.00472 64. BD*( 2) C 17- N 18 0.01421 0.86980 65. BD*( 3) C 17- N 18 0.05157 -0.00079 66. BD*( 1) N 18- H 19 0.00469 0.39333 67. RY ( 1) C 1 0.00545 1.05714 68. RY ( 2) C 1 0.00216 0.74045 69. RY ( 3) C 1 0.00073 1.60817 70. RY ( 4) C 1 0.00028 1.47074 71. RY ( 5) C 1 0.00021 1.76376 72. RY ( 6) C 1 0.00010 1.44678 73. RY ( 7) C 1 0.00004 2.60014 74. RY ( 8) C 1 0.00002 2.21718 75. RY ( 9) C 1 0.00001 2.52045 76. RY (10) C 1 0.00001 2.88687 77. RY ( 1) C 2 0.00476 1.30852 78. RY ( 2) C 2 0.00371 1.07616 79. RY ( 3) C 2 0.00239 0.83684 80. RY ( 4) C 2 0.00070 1.92940 81. RY ( 5) C 2 0.00035 1.32713 82. RY ( 6) C 2 0.00020 2.34736 83. RY ( 7) C 2 0.00014 1.74904 84. RY ( 8) C 2 0.00006 3.90644 85. RY ( 9) C 2 0.00003 2.54784 86. RY (10) C 2 0.00000 2.26918 87. RY ( 1) C 3 0.00474 1.25899 88. RY ( 2) C 3 0.00215 0.78786 89. RY ( 3) C 3 0.00064 1.65902 90. RY ( 4) C 3 0.00047 0.95744 91. RY ( 5) C 3 0.00016 1.09632 92. RY ( 6) C 3 0.00009 2.34152 93. RY ( 7) C 3 0.00004 3.90222 94. RY ( 8) C 3 0.00001 2.04052 95. RY ( 9) C 3 0.00001 2.17304 96. RY (10) C 3 0.00000 2.28585 97. RY ( 1) C 4 0.00478 1.25862 98. RY ( 2) C 4 0.00248 0.71571 99. RY ( 3) C 4 0.00063 1.84147 100. RY ( 4) C 4 0.00038 0.80861 101. RY ( 5) C 4 0.00015 1.16661 102. RY ( 6) C 4 0.00011 2.19492 103. RY ( 7) C 4 0.00004 4.20326 104. RY ( 8) C 4 0.00000 2.15125 105. RY ( 9) C 4 0.00000 2.33792 106. RY (10) C 4 0.00000 1.70536 107. RY ( 1) C 5 0.00459 1.26543 108. RY ( 2) C 5 0.00222 0.71223 109. RY ( 3) C 5 0.00061 1.92564 110. RY ( 4) C 5 0.00040 0.71775 111. RY ( 5) C 5 0.00012 2.34185 112. RY ( 6) C 5 0.00011 1.01585 113. RY ( 7) C 5 0.00004 4.20584 114. RY ( 8) C 5 0.00000 2.13708 115. RY ( 9) C 5 0.00000 2.04003 116. RY (10) C 5 0.00000 1.99508 117. RY ( 1) C 6 0.00480 1.25793 118. RY ( 2) C 6 0.00247 0.71519 119. RY ( 3) C 6 0.00061 1.89173 120. RY ( 4) C 6 0.00040 0.75363 121. RY ( 5) C 6 0.00015 1.20232 122. RY ( 6) C 6 0.00011 2.15436 123. RY ( 7) C 6 0.00004 4.20626 124. RY ( 8) C 6 0.00000 2.15271 125. RY ( 9) C 6 0.00000 2.32491 126. RY (10) C 6 0.00000 1.72204 127. RY ( 1) C 7 0.00478 1.25605 128. RY ( 2) C 7 0.00210 0.78387 129. RY ( 3) C 7 0.00070 1.46354 130. RY ( 4) C 7 0.00052 1.15162 131. RY ( 5) C 7 0.00015 1.14440 132. RY ( 6) C 7 0.00009 2.27125 133. RY ( 7) C 7 0.00004 3.89992 134. RY ( 8) C 7 0.00002 2.01981 135. RY ( 9) C 7 0.00001 2.23181 136. RY (10) C 7 0.00000 2.29644 137. RY ( 1) H 8 0.00092 0.59072 138. RY ( 1) H 9 0.00076 0.57538 139. RY ( 1) H 10 0.00074 0.57570 140. RY ( 1) H 11 0.00077 0.57557 141. RY ( 1) H 12 0.00091 0.59189 142. RY ( 1) C 13 0.00325 1.05758 143. RY ( 2) C 13 0.00264 1.29187 144. RY ( 3) C 13 0.00139 1.27664 145. RY ( 4) C 13 0.00122 1.58420 146. RY ( 5) C 13 0.00059 1.69745 147. RY ( 6) C 13 0.00032 1.75166 148. RY ( 7) C 13 0.00022 1.84401 149. RY ( 8) C 13 0.00011 1.94727 150. RY ( 9) C 13 0.00004 4.24194 151. RY (10) C 13 0.00001 1.76421 152. RY ( 1) N 14 0.00248 0.83068 153. RY ( 2) N 14 0.00129 1.13851 154. RY ( 3) N 14 0.00024 1.37521 155. RY ( 4) N 14 0.00006 1.46137 156. RY ( 5) N 14 0.00001 1.85709 157. RY ( 6) N 14 0.00001 1.80291 158. RY ( 7) N 14 0.00001 1.85844 159. RY ( 8) N 14 0.00000 2.06300 160. RY ( 9) N 14 0.00000 2.95997 161. RY (10) N 14 0.00000 2.51378 162. RY ( 1) H 15 0.00078 0.60083 163. RY ( 1) H 16 0.00116 0.61856 164. RY ( 1) C 17 0.00584 0.82220 165. RY ( 2) C 17 0.00296 0.72716 166. RY ( 3) C 17 0.00193 1.35075 167. RY ( 4) C 17 0.00116 1.47415 168. RY ( 5) C 17 0.00052 1.92775 169. RY ( 6) C 17 0.00014 2.31134 170. RY ( 7) C 17 0.00007 1.94649 171. RY ( 8) C 17 0.00002 1.79738 172. RY ( 9) C 17 0.00001 1.69851 173. RY (10) C 17 0.00000 3.18598 174. RY ( 1) N 18 0.00414 1.86984 175. RY ( 2) N 18 0.00024 0.68731 176. RY ( 3) N 18 0.00013 0.78998 177. RY ( 4) N 18 0.00001 1.83250 178. RY ( 5) N 18 0.00001 1.70443 179. RY ( 6) N 18 0.00000 3.02539 180. RY ( 7) N 18 0.00000 1.92165 181. RY ( 8) N 18 0.00000 1.80252 182. RY ( 9) N 18 0.00000 2.15640 183. RY (10) N 18 0.00000 2.39654 184. RY ( 1) H 19 0.00071 0.48357 185. RY ( 1) H 20 0.00125 0.61744 186. RY ( 1) H 21 0.00127 0.65091 187. RY ( 1) H 22 0.00124 0.66433 ------------------------------- Total Lewis 76.44443 ( 98.0057%) Valence non-Lewis 1.45071 ( 1.8599%) Rydberg non-Lewis 0.10486 ( 0.1344%) ------------------------------- Total unit 1 78.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 14 1 END BOND S 1 2 S 1 13 S 1 21 S 1 22 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 T 17 18 S 18 19 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 11 initial TOPO matrices: NLS = 1; NBI = 10; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 5/11 0.06613406 5 29 0 161 0 2.976 1.303 2 69/166 0.06514379 71 309 -8 0 0 0.095 0.039 QPNRT(69/166): D(0)=0.09123555; D(w)=0.06514379; dbmax=0.095; dbrms=0.039 Timing(sec): search=6.34; Gram matrix=0.89; minimize=0.09; other=0.20 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 1 0 0 0 0 2. C 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 7. C 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. C 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 14. N 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 17. C 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 18. N 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 21. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 ---- --- --- --- --- --- 1. C 0 0 0 1 1 2. C 0 0 0 0 0 3. C 0 0 0 0 0 4. C 0 0 0 0 0 5. C 0 0 0 0 0 6. C 0 0 0 0 0 7. C 0 0 0 0 0 8. H 0 0 0 0 0 9. H 0 0 0 0 0 10. H 0 0 0 0 0 11. H 0 0 0 0 0 12. H 0 0 0 0 0 13. C 0 0 1 0 0 14. N 0 0 0 0 0 15. H 0 0 0 0 0 16. H 0 0 0 0 0 17. C 3 0 0 0 0 18. N 0 1 0 0 0 19. H 1 0 0 0 0 20. H 0 0 0 0 0 21. H 0 0 0 0 0 22. H 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 26.76 2 26.73 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7 3 2.40 N 14- N 18, ( C 17- N 18), ( N 14), C 17 4 2.37 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 14- N 18, ( C 17- N 18), ( N 14), C 17 5 1.79 ( C 1- C 13), C 13- C 17, ( C 17- N 18), C 1 6 1.67 ( C 1- C 13), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 13- C 17, ( C 17- N 18), C 1 7 1.29 ( C 2- C 3), C 2- C 7, ( C 7- H 8), H 8 8 1.18 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- H 12), C 4- C 5, ( C 5- C 6), C 6- C 7, H 12 9 1.16 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 6 10 1.13 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 4 11 1.13 C 1- C 13, ( C 1- H 22), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- H 20), H 22 12 1.11 C 1- C 13, ( C 1- H 22), ( C 13- H 20), H 22 13 1.09 ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 4 14 1.06 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), C 5 15 1.04 C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5 16 1.02 C 1- C 13, ( C 1- H 21), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- C 17), C 17 17 1.01 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 11), ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6 18 1.01 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 11), ( C 5- C 6), ( C 5- C 6), C 6- C 7, H 11 19 0.97 C 1- C 13, ( C 1- H 21), ( C 13- C 17), C 17 20 0.94 C 13- N 14, ( C 13- H 20), ( N 14- H 16), H 16 21 0.92 C 5- C 6, ( C 5- H 10), ( C 6- C 7), H 10 22 0.91 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 13- N 14, ( C 13- H 20), ( N 14- H 16), H 16 23 0.91 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 10), C 6- C 7, H 10 24 0.89 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 1 25 0.89 ( C 4- C 5), C 5- C 6, ( C 6- H 9), H 9 26 0.89 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 1 27 0.88 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- H 12), C 4- C 5, ( C 5- C 6), C 6- C 7, C 7 28 0.82 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2 29 0.75 ( C 2- C 3), C 2- C 7, ( C 7- H 8), C 3 30 0.72 C 13- N 14, ( C 13- H 20), ( N 14- H 16), H 20 31 0.69 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 13- N 14, ( C 13- H 20), ( N 14- H 16), H 20 32 0.68 ( C 13- N 14), C 13- C 17, ( C 17- N 18), N 14 33 0.68 C 1- C 13, ( C 1- H 22), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- H 20), H 20 34 0.67 C 1- C 13, ( C 1- H 22), ( C 13- H 20), H 20 35 0.67 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 9), C 2 36 0.65 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- N 14), C 13- C 17, ( C 17- N 18), N 14 37 0.60 C 1- C 13, ( C 1- H 21), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- C 17), H 21 38 0.59 ( C 1- C 2), C 1- C 13, C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- N 14), C 2 39 0.57 C 5- C 6, ( C 5- H 10), ( C 6- C 7), C 7 40 0.56 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 10), C 6- C 7, C 3 41 0.55 C 1- C 13, ( C 1- H 21), ( C 13- C 17), H 21 42 0.51 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 9), H 9 43 0.44 ( C 1- C 2), C 1- C 13, ( C 13- N 14), C 2 44 0.44 ( C 1- C 13), C 13- C 17, ( C 17- N 18), N 18 45 0.41 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 2, C 7 46 0.41 ( C 1- C 2), C 1- C 13, ( C 13- N 14), N 14 47 0.41 C 1- C 2, ( C 1- H 22), ( C 2- C 3), C 3 48 0.40 C 1- C 2, ( C 1- C 13), ( C 2- C 7), C 7 49 0.39 ( C 17- N 18), ( N 18- H 19), C 17, N 18 50 0.36 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 17- N 18), ( N 18- H 19), C 17, N 18 51 0.33 ( C 2- C 3), C 3- C 4, ( C 4- H 11), H 11 52 0.32 ( C 1- C 13), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 13- C 17, ( C 17- N 18), N 18 53 0.30 ( C 13- C 17), ( C 17- N 18), C 13, C 17 54 0.30 C 3- C 4, ( C 3- H 12), ( C 4- C 5), H 12 55 0.30 C 1- C 2, ( C 1- C 13), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 3 56 0.29 C 13- N 14, ( C 13- C 17), ( N 14- H 15), C 17 57 0.28 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- C 17), ( C 17- N 18), C 13, C 17 58 0.26 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 13- N 14, ( C 13- C 17), ( N 14- H 15), C 17 59 0.24 C 13- N 14, ( C 13- C 17), ( N 14- H 15), H 15 60 0.23 ( C 1- C 2), ( C 2- C 3), C 2, C 3 61 0.22 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), H 8 62 0.22 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 13- N 14, ( C 13- C 17), ( N 14- H 15), H 15 63 0.14 C 1- C 2, ( C 1- C 13), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 13- C 17, ( C 17- N 18), N 18 64 0.13 ( C 13- N 14), C 13- C 17, ( C 17- N 18), N 18 65 0.10 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 13- N 14), C 13- C 17, ( C 17- N 18), N 18 others 0.21 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0530 0.9502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9502 0.0322 1.4942 0.0000 0.0000 0.0000 1.5037 0.0000 0.0000 c 0.9387 --- 1.4422 0.0000 0.0000 0.0000 1.4529 0.0000 0.0000 i 0.0115 --- 0.0521 0.0000 0.0000 0.0000 0.0508 0.0000 0.0000 3. C t 0.0000 1.4942 0.0224 1.4947 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4422 --- 1.4642 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0521 --- 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4947 0.0222 1.4970 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4642 --- 1.4664 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0305 --- 0.0306 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4970 0.0210 1.5065 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4664 --- 1.4758 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0306 --- 0.0307 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.5065 0.0217 1.4845 0.0000 0.9684 c 0.0000 0.0000 0.0000 0.0000 1.4758 --- 1.4529 0.0000 0.7239 i 0.0000 0.0000 0.0000 0.0000 0.0307 --- 0.0316 0.0000 0.2446 7. C t 0.0000 1.5037 0.0000 0.0000 0.0000 1.4845 0.0226 0.9668 0.0000 c 0.0000 1.4529 0.0000 0.0000 0.0000 1.4529 --- 0.7237 0.0000 i 0.0000 0.0508 0.0000 0.0000 0.0000 0.0316 --- 0.2431 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9668 0.0150 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7237 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2431 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9684 0.0000 0.0000 0.0140 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7239 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2446 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9704 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7260 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2444 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9683 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7238 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2445 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 1.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. 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 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. 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 18. 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 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 20. 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 21. H t 0.9684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2583 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 1.0314 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9344 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0970 0.0000 0.0000 0.0000 0.0000 0.0000 2. 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 3. C t 0.0000 0.0000 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. 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 7. 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 8. 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 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 0.0183 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 0.0134 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 0.0148 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 0.0073 1.0126 0.0000 0.0000 1.0102 0.0000 c 0.0000 0.0000 0.0000 --- 0.8525 0.0000 0.0000 0.8964 0.0000 i 0.0000 0.0000 0.0000 --- 0.1601 0.0000 0.0000 0.1138 0.0000 14. N t 0.0000 0.0000 0.0000 1.0126 0.9697 0.9899 0.9674 0.0000 0.0478 c 0.0000 0.0000 0.0000 0.8525 --- 0.5678 0.5634 0.0000 0.0079 i 0.0000 0.0000 0.0000 0.1601 --- 0.4221 0.4041 0.0000 0.0399 15. H t 0.0000 0.0000 0.0000 0.0000 0.9899 0.0046 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.5678 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4221 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.9674 0.0000 0.0185 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.5634 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4041 0.0000 --- 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 1.0102 0.0000 0.0000 0.0000 0.0866 2.8812 c 0.0000 0.0000 0.0000 0.8964 0.0000 0.0000 0.0000 --- 2.0649 i 0.0000 0.0000 0.0000 0.1138 0.0000 0.0000 0.0000 --- 0.8163 18. N t 0.0000 0.0000 0.0000 0.0000 0.0478 0.0000 0.0000 2.8812 0.0188 c 0.0000 0.0000 0.0000 0.0000 0.0079 0.0000 0.0000 2.0649 --- i 0.0000 0.0000 0.0000 0.0000 0.0399 0.0000 0.0000 0.8163 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9910 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4655 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5255 20. H t 0.0000 0.0000 0.0000 0.9316 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6328 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2988 0.0000 0.0000 0.0000 0.0000 0.0000 21. 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 22. 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 20 21 22 ---- ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.9684 0.9601 c 0.0000 0.0000 0.6968 0.7018 i 0.0000 0.0000 0.2717 0.2583 2. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.9316 0.0000 0.0000 c 0.0000 0.6328 0.0000 0.0000 i 0.0000 0.2988 0.0000 0.0000 14. N t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 18. N t 0.9910 0.0000 0.0000 0.0000 c 0.4655 0.0000 0.0000 0.0000 i 0.5255 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 20. H t 0.0000 0.0275 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 21. H t 0.0000 0.0000 0.0116 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 22. H t 0.0000 0.0000 0.0000 0.0224 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9102 3.2716 0.6385 7.9263 2. C 3.9482 3.8338 0.1144 7.9608 3. C 3.9550 3.6303 0.3247 7.9549 4. C 3.9600 3.6544 0.3056 7.9644 5. C 3.9738 3.6681 0.3057 7.9896 6. C 3.9594 3.6525 0.3069 7.9621 7. C 3.9550 3.6295 0.3256 7.9553 8. H 0.9668 0.7237 0.2431 1.9637 9. H 0.9684 0.7239 0.2446 1.9649 10. H 0.9704 0.7260 0.2444 1.9774 11. H 0.9683 0.7238 0.2445 1.9634 12. H 0.9660 0.7239 0.2422 1.9618 13. C 3.9858 3.3160 0.6697 7.9861 14. N 3.0176 1.9915 1.0262 7.9747 15. H 0.9899 0.5678 0.4221 1.9890 16. H 0.9674 0.5634 0.4041 1.9719 17. C 3.8914 2.9613 0.9301 7.9560 18. N 3.9199 2.5382 1.3817 7.8774 19. H 0.9910 0.4655 0.5255 1.9819 20. H 0.9316 0.6328 0.2988 1.9181 21. H 0.9684 0.6968 0.2717 1.9601 22. H 0.9601 0.7018 0.2583 1.9650 $NRTSTR STR ! Wgt=26.76%; rhoNL=1.55557; D(0)=0.09124 LONE 14 1 END BOND S 1 2 S 1 13 S 1 21 S 1 22 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 T 17 18 S 18 19 END END STR ! Wgt=26.73%; rhoNL=1.58277; D(0)=0.09203 LONE 14 1 END BOND S 1 2 S 1 13 S 1 21 S 1 22 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 T 17 18 S 18 19 END END STR ! Wgt=2.40%; rhoNL=2.88831; D(0)=0.12430 LONE 17 1 END BOND S 1 2 S 1 13 S 1 21 S 1 22 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 S 14 18 D 17 18 S 18 19 END END STR ! Wgt=2.37%; rhoNL=2.91551; D(0)=0.12489 LONE 17 1 END BOND S 1 2 S 1 13 S 1 21 S 1 22 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 S 14 18 D 17 18 S 18 19 END END STR ! Wgt=1.79%; rhoNL=3.45218; D(0)=0.13589 LONE 1 1 14 1 END BOND S 1 2 S 1 21 S 1 22 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 D 13 17 S 13 20 S 14 15 S 14 16 D 17 18 S 18 19 END END STR ! Wgt=1.67%; rhoNL=3.47938; D(0)=0.13642 LONE 1 1 14 1 END BOND S 1 2 S 1 21 S 1 22 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 D 13 17 S 13 20 S 14 15 S 14 16 D 17 18 S 18 19 END END STR ! Wgt=1.29%; rhoNL=3.49128; D(0)=0.13666 LONE 8 1 14 1 END BOND S 1 2 S 1 13 S 1 21 S 1 22 T 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 T 17 18 S 18 19 END END STR ! Wgt=1.18%; rhoNL=3.51912; D(0)=0.13720 LONE 12 1 14 1 END BOND S 1 2 S 1 13 S 1 21 S 1 22 T 2 3 S 3 4 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 T 17 18 S 18 19 END END STR ! Wgt=1.16%; rhoNL=3.45982; D(0)=0.13604 LONE 6 1 14 1 END BOND S 1 13 S 1 21 S 1 22 S 2 3 T 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 9 S 7 8 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 T 17 18 S 18 19 END END STR ! Wgt=1.13%; rhoNL=3.48751; D(0)=0.13658 LONE 4 1 14 1 END BOND S 1 13 S 1 21 S 1 22 T 2 3 S 2 7 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 T 17 18 S 18 19 END END STR ! Wgt=1.13%; rhoNL=3.40922; D(0)=0.13504 LONE 14 1 22 1 END BOND S 1 2 D 1 13 S 1 21 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 17 S 14 15 S 14 16 T 17 18 S 18 19 END END STR ! Wgt=1.11%; rhoNL=3.38202; D(0)=0.13450 LONE 14 1 22 1 END BOND S 1 2 D 1 13 S 1 21 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 17 S 14 15 S 14 16 T 17 18 S 18 19 END END STR ! Wgt=1.09%; rhoNL=3.25997; D(0)=0.13205 LONE 4 1 14 1 END BOND S 1 2 S 1 13 S 1 21 S 1 22 S 2 3 D 2 7 D 3 4 S 3 12 S 4 11 T 5 6 S 5 10 S 6 7 S 7 8 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 T 17 18 S 18 19 END END STR ! Wgt=1.06%; rhoNL=3.29083; D(0)=0.13268 LONE 5 1 14 1 END BOND S 1 2 S 1 13 S 1 21 S 1 22 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 10 T 6 7 S 6 9 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 T 17 18 S 18 19 END END STR ! Wgt=1.04%; rhoNL=3.26396; D(0)=0.13213 LONE 5 1 14 1 END BOND S 1 2 S 1 13 S 1 21 S 1 22 S 2 3 D 2 7 T 3 4 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 T 17 18 S 18 19 END END STR ! Wgt=1.02%; rhoNL=3.15765; D(0)=0.12997 LONE 14 1 17 1 END BOND S 1 2 D 1 13 S 1 22 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 20 S 14 15 S 14 16 T 17 18 S 18 19 END END STR ! Wgt=1.01%; rhoNL=3.28748; D(0)=0.13261 LONE 6 1 14 1 END BOND S 1 2 S 1 13 S 1 21 S 1 22 D 2 3 S 2 7 S 3 4 S 3 12 T 4 5 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 T 17 18 S 18 19 END END STR ! Wgt=1.01%; rhoNL=3.52778; D(0)=0.13737 LONE 11 1 14 1 END BOND S 1 2 S 1 13 S 1 21 S 1 22 D 2 3 S 2 7 S 3 4 S 3 12 T 4 5 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 17 S 13 20 S 14 15 S 14 16 T 17 18 S 18 19 END END $END NBO analysis completed in 8.67 CPU seconds (9 wall seconds) Maximum scratch memory used by NBO was 54797579 words (418.07 MB) Maximum scratch memory used by G16NBO was 62219 words (0.47 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556636/Gau-8123.EUF" Read unf file /scratch/webmo-13362/556636/Gau-8123.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C9H11N2(+1) alpha-aminonitrile protonated at nitrile in water NAtoms= 22 NBasis= 187 NBsUse= 187 ICharg= 1 Multip= 1 NE= 78 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 22 LenBuf= 4000 NRI=1 N= 22 Recovered energy= -458.865964168 dipole= -3.123068059323 1.366769981764 -0.546712035437 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C9H11N2(1+)\BESSELMAN\01-Jan-2 021\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solv ent=Water) Geom=Connectivity\\C9H11N2(+1) alpha-aminonitrile protonate d at nitrile in water\\1,1\C,0,0.,0.,0.\C,0,1.408624,0.392596,-0.39213 9\C,0,2.131722,-0.380222,-1.313686\C,0,3.41951,-0.006156,-1.697727\C,0 ,4.002944,1.147226,-1.165399\C,0,3.293468,1.921214,-0.245511\C,0,2.003 983,1.545366,0.138316\H,0,1.46167,2.146491,0.864188\H,0,3.742624,2.814 995,0.17827\H,0,5.006829,1.437012,-1.462792\H,0,3.969118,-0.617164,-2. 408226\H,0,1.688493,-1.284515,-1.724903\C,0,-1.069376,0.367068,-1.0710 17\N,0,-2.454218,0.058673,-0.773968\H,0,-2.693821,-0.8638,-1.124917\H, 0,-2.629739,0.083384,0.227582\C,0,-1.031748,1.826496,-1.356446\N,0,-1. 062677,2.95574,-1.552524\H,0,-1.086625,3.949055,-1.735597\H,0,-0.79036 1,-0.096708,-2.024514\H,0,-0.091045,-1.084466,0.121737\H,0,-0.286183,0 .463401,0.950069\\Version=ES64L-G16RevC.01\State=1-A\HF=-458.8659642\R MSD=4.145e-09\Dipole=-3.123068,1.36677,-0.546712\Quadrupole=2.971173,6 .3452008,-9.3163739,-2.2473863,-0.8565779,-1.4854674\PG=C01 [X(C9H11N2 )]\\@ The archive entry for this job was punched. IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 8 minutes 12.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 42.5 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 1 07:08:23 2021.