Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556632/Gau-4588.inp" -scrdir="/scratch/webmo-13362/556632/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4589. 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. %mem=6gb ---------------------------------------------------------------------- #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; ---------------------------------------------- C8H10N(+1) phenylacetaldehyde iminium in water ---------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 N 13 B13 1 A12 2 D11 0 H 14 B14 13 A13 1 D12 0 H 14 B15 13 A14 1 D13 0 H 13 B16 1 A15 2 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.51361 B2 1.40235 B3 1.39582 B4 1.39679 B5 1.39677 B6 1.40252 B7 1.08713 B8 1.0861 B9 1.08623 B10 1.0861 B11 1.08702 B12 1.48654 B13 1.28383 B14 1.01751 B15 1.02065 B16 1.08737 B17 1.10003 B18 1.09998 A1 120.3761 A2 120.36054 A3 120.09174 A4 119.88337 A5 119.22058 A6 119.79459 A7 119.70464 A8 120.06135 A9 120.19921 A10 119.89347 A11 115.8918 A12 123.74405 A13 121.99463 A14 120.74659 A15 119.30508 A16 112.13725 A17 112.05637 D1 -179.63746 D2 0.11886 D3 -0.00301 D4 -0.1793 D5 179.59568 D6 179.71015 D7 -179.85088 D8 179.76477 D9 179.64418 D10 91.49503 D11 0.12726 D12 -179.83614 D13 0.13992 D14 -179.78439 D15 -146.99434 D16 -29.98427 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.513610 3 6 0 1.209839 0.000000 2.222740 4 6 0 1.209472 -0.007621 3.618543 5 6 0 0.000771 -0.017817 4.318510 6 6 0 -1.208365 -0.020313 3.619256 7 6 0 -1.209624 -0.011576 2.223356 8 1 0 -2.152998 -0.005022 1.683120 9 1 0 -2.151252 -0.024475 4.158284 10 1 0 0.001047 -0.021297 5.404735 11 1 0 2.152627 -0.001782 4.157089 12 1 0 2.152318 0.013779 1.681295 13 6 0 -0.034891 -1.336870 -0.649134 14 7 0 -0.066162 -2.444161 -0.000166 15 1 0 -0.087144 -3.345302 -0.472214 16 1 0 -0.070527 -2.450860 1.020458 17 1 0 -0.033013 -1.401684 -1.734567 18 1 0 -0.854498 0.555037 -0.414519 19 1 0 0.883035 0.509497 -0.413064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513610 0.000000 3 C 2.530669 1.402347 0.000000 4 C 3.815329 2.427678 1.395823 0.000000 5 C 4.318546 2.804956 2.419589 1.396788 0.000000 6 C 3.815701 2.427819 2.792558 2.417871 1.396772 7 C 2.531133 1.402521 2.419491 2.792596 2.419662 8 H 2.732823 2.159666 3.405861 3.879700 3.403551 9 H 4.681860 3.409221 3.878642 3.403832 2.157990 10 H 5.404778 3.891184 3.403928 2.156609 1.086231 11 H 4.681367 3.409075 2.151874 1.086098 2.157962 12 H 2.731193 2.158885 1.087024 2.154611 3.403683 13 C 1.486544 2.542813 3.403562 4.639871 5.139908 14 N 2.445056 2.875729 3.541668 4.545220 4.954047 15 H 3.379589 3.891289 4.487314 5.436508 5.833602 16 H 2.655753 2.500978 3.015217 3.789177 4.099016 17 H 2.230365 3.537861 4.378319 5.669476 6.209345 18 H 1.100027 2.180806 3.394803 4.565320 4.843677 19 H 1.099982 2.179773 2.704413 4.077723 4.841925 6 7 8 9 10 6 C 0.000000 7 C 1.395929 0.000000 8 H 2.154342 1.087130 0.000000 9 H 1.086096 2.151924 2.475240 0.000000 10 H 2.156528 3.403968 4.300069 2.487176 0.000000 11 H 3.403803 3.878680 4.965777 4.303940 2.487227 12 H 3.879568 3.405456 4.305358 4.965648 4.300373 13 C 4.618389 3.374552 3.420469 5.414114 6.195269 14 N 4.503319 3.488413 3.624601 5.243585 5.923491 15 H 5.390066 4.431680 4.480032 6.060523 6.752430 16 H 3.735771 2.948663 3.279929 4.479142 5.012962 17 H 5.652704 4.356830 4.257415 6.411656 7.271607 18 H 4.089938 2.721314 2.529795 4.788312 5.909978 19 H 4.573211 3.406090 3.725079 5.512644 5.908167 11 12 13 14 15 11 H 0.000000 12 H 2.475844 0.000000 13 C 5.446786 3.469731 0.000000 14 N 5.307637 3.713547 1.283834 0.000000 15 H 6.134016 4.575610 2.016886 1.017509 0.000000 16 H 4.558383 3.384109 2.007431 1.020655 1.740221 17 H 6.438040 4.295034 1.087368 2.023859 2.318214 18 H 5.500223 3.704907 2.075117 3.128634 3.975526 19 H 4.770699 2.498630 2.075425 3.129786 3.975452 16 17 18 19 16 H 0.000000 17 H 2.948278 0.000000 18 H 3.421869 2.499224 0.000000 19 H 3.424614 2.497624 1.738130 0.000000 Stoichiometry C8H10N(1+) Framework group C1[X(C8H10N)] Deg. of freedom 51 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 1.526782 0.089995 -1.047747 2 6 0 0.098478 0.044633 -0.548843 3 6 0 -0.585375 1.231231 -0.247335 4 6 0 -1.899986 1.188661 0.219900 5 6 0 -2.542456 -0.039529 0.392520 6 6 0 -1.867106 -1.225843 0.096661 7 6 0 -0.552752 -1.184839 -0.371750 8 1 0 -0.033678 -2.110151 -0.608839 9 1 0 -2.362930 -2.183538 0.225436 10 1 0 -3.566315 -0.071977 0.753849 11 1 0 -2.421563 2.114411 0.444739 12 1 0 -0.090445 2.189061 -0.385995 13 6 0 2.581923 0.009301 -0.003726 14 7 0 2.336145 -0.095467 1.252000 15 1 0 3.079895 -0.146293 1.944515 16 1 0 1.375312 -0.130739 1.594479 17 1 0 3.627596 0.040539 -0.300309 18 1 0 1.744736 -0.723557 -1.755339 19 1 0 1.737329 1.008850 -1.614612 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4214456 1.0813773 1.0093888 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.1905976982 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 19. 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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.526782 0.089995 -1.047747 2 C 2 1.9255 1.100 0.098478 0.044633 -0.548843 3 C 3 1.9255 1.100 -0.585375 1.231231 -0.247335 4 C 4 1.9255 1.100 -1.899986 1.188661 0.219900 5 C 5 1.9255 1.100 -2.542456 -0.039529 0.392520 6 C 6 1.9255 1.100 -1.867106 -1.225843 0.096661 7 C 7 1.9255 1.100 -0.552752 -1.184839 -0.371750 8 H 8 1.4430 1.100 -0.033678 -2.110151 -0.608839 9 H 9 1.4430 1.100 -2.362930 -2.183538 0.225436 10 H 10 1.4430 1.100 -3.566315 -0.071977 0.753849 11 H 11 1.4430 1.100 -2.421563 2.114411 0.444739 12 H 12 1.4430 1.100 -0.090445 2.189061 -0.385995 13 C 13 1.9255 1.100 2.581923 0.009301 -0.003726 14 N 14 1.8300 1.100 2.336145 -0.095467 1.252000 15 H 15 1.4430 1.100 3.079895 -0.146293 1.944515 16 H 16 1.4430 1.100 1.375312 -0.130739 1.594479 17 H 17 1.4430 1.100 3.627596 0.040539 -0.300309 18 H 18 1.4430 1.100 1.744736 -0.723557 -1.755339 19 H 19 1.4430 1.100 1.737329 1.008850 -1.614612 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.77D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 7124043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1541. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1506 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1531 232. Error on total polarization charges = 0.00611 SCF Done: E(RB3LYP) = -365.462198788 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0103 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.46191 -10.33556 -10.24171 -10.21994 -10.20574 Alpha occ. eigenvalues -- -10.20563 -10.20207 -10.20171 -10.20130 -1.03021 Alpha occ. eigenvalues -- -0.87405 -0.81966 -0.75729 -0.75114 -0.68488 Alpha occ. eigenvalues -- -0.62719 -0.61896 -0.60704 -0.55098 -0.51500 Alpha occ. eigenvalues -- -0.49330 -0.46908 -0.45999 -0.44634 -0.43071 Alpha occ. eigenvalues -- -0.42484 -0.39975 -0.37546 -0.35780 -0.35327 Alpha occ. eigenvalues -- -0.26488 -0.26424 Alpha virt. eigenvalues -- -0.09280 -0.02252 -0.01477 0.05303 0.07625 Alpha virt. eigenvalues -- 0.08869 0.11397 0.12129 0.13534 0.15548 Alpha virt. eigenvalues -- 0.15661 0.15903 0.18308 0.18666 0.19892 Alpha virt. eigenvalues -- 0.24415 0.28940 0.29682 0.31046 0.32932 Alpha virt. eigenvalues -- 0.36568 0.43459 0.47648 0.48684 0.50678 Alpha virt. eigenvalues -- 0.52254 0.52785 0.53535 0.55011 0.55193 Alpha virt. eigenvalues -- 0.58330 0.58764 0.59859 0.60159 0.60977 Alpha virt. eigenvalues -- 0.61472 0.62513 0.64548 0.65098 0.68663 Alpha virt. eigenvalues -- 0.68891 0.73761 0.79343 0.79635 0.81102 Alpha virt. eigenvalues -- 0.82898 0.83423 0.83668 0.84221 0.85901 Alpha virt. eigenvalues -- 0.86640 0.89128 0.90038 0.91358 0.94444 Alpha virt. eigenvalues -- 0.94585 0.98914 0.99645 1.10245 1.10934 Alpha virt. eigenvalues -- 1.14827 1.15239 1.19756 1.24254 1.25541 Alpha virt. eigenvalues -- 1.31624 1.39154 1.41606 1.41754 1.41974 Alpha virt. eigenvalues -- 1.45673 1.46504 1.48580 1.49820 1.51125 Alpha virt. eigenvalues -- 1.52222 1.71482 1.76782 1.77784 1.78821 Alpha virt. eigenvalues -- 1.82295 1.87767 1.89475 1.90239 1.95810 Alpha virt. eigenvalues -- 1.97924 1.99770 2.03724 2.09237 2.12440 Alpha virt. eigenvalues -- 2.12586 2.13782 2.16249 2.16391 2.24050 Alpha virt. eigenvalues -- 2.25613 2.29245 2.31598 2.34100 2.38727 Alpha virt. eigenvalues -- 2.41504 2.48246 2.55912 2.56304 2.64157 Alpha virt. eigenvalues -- 2.67459 2.70458 2.72288 2.72515 2.75709 Alpha virt. eigenvalues -- 2.84794 2.88650 3.03199 3.39272 3.73473 Alpha virt. eigenvalues -- 4.05116 4.08394 4.10148 4.16404 4.31437 Alpha virt. eigenvalues -- 4.32485 4.42054 4.68656 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.46191 -10.33556 -10.24171 -10.21994 -10.20574 1 1 C 1S -0.00000 0.00145 0.99304 -0.00565 0.00009 2 2S 0.00004 -0.00006 0.05082 -0.00021 -0.00014 3 2PX -0.00000 -0.00014 0.00025 0.00019 -0.00003 4 2PY 0.00000 0.00002 -0.00003 -0.00000 0.00001 5 2PZ -0.00001 -0.00026 0.00036 0.00001 -0.00000 6 3S -0.00001 0.00256 -0.02253 0.00170 0.00136 7 3PX -0.00007 0.00175 0.00037 -0.00192 -0.00072 8 3PY 0.00000 -0.00014 0.00022 0.00007 0.00025 9 3PZ -0.00005 0.00163 -0.00259 -0.00059 0.00029 10 4XX 0.00001 -0.00032 -0.00899 -0.00040 0.00006 11 4YY -0.00000 -0.00007 -0.00884 0.00004 0.00002 12 4ZZ -0.00007 -0.00023 -0.00901 -0.00004 -0.00002 13 4XY 0.00000 0.00001 -0.00000 -0.00001 -0.00000 14 4XZ -0.00002 -0.00013 0.00005 0.00011 -0.00004 15 4YZ 0.00001 0.00001 0.00002 0.00001 -0.00000 16 2 C 1S 0.00001 -0.00009 0.00550 0.99257 -0.01772 17 2S 0.00003 -0.00027 0.00013 0.04994 -0.00139 18 2PX 0.00001 -0.00009 -0.00015 0.00031 0.00024 19 2PY 0.00000 -0.00000 -0.00001 -0.00001 0.00032 20 2PZ 0.00000 -0.00001 0.00008 0.00013 -0.00003 21 3S -0.00028 0.00109 0.00416 -0.02055 0.00813 22 3PX 0.00005 0.00071 0.00351 0.00169 -0.00454 23 3PY -0.00001 0.00016 0.00014 0.00004 -0.00240 24 3PZ -0.00002 -0.00034 -0.00098 -0.00103 0.00138 25 4XX -0.00000 -0.00003 -0.00028 -0.00903 -0.00006 26 4YY 0.00001 -0.00014 -0.00013 -0.00888 -0.00022 27 4ZZ 0.00001 -0.00006 -0.00021 -0.00921 0.00001 28 4XY -0.00000 -0.00000 -0.00001 -0.00000 -0.00007 29 4XZ 0.00001 -0.00001 0.00011 -0.00004 0.00002 30 4YZ 0.00000 -0.00001 0.00001 0.00002 0.00001 31 3 C 1S -0.00001 -0.00001 -0.00002 0.01802 -0.04359 32 2S -0.00002 0.00001 -0.00009 0.00034 -0.00209 33 2PX 0.00000 -0.00002 -0.00014 -0.00012 0.00001 34 2PY 0.00000 -0.00000 0.00001 0.00030 0.00003 35 2PZ -0.00000 -0.00003 0.00002 0.00010 0.00002 36 3S 0.00023 -0.00008 -0.00080 0.00720 -0.00321 37 3PX -0.00004 -0.00021 0.00124 0.00049 0.00135 38 3PY -0.00011 -0.00005 -0.00029 -0.00351 0.00196 39 3PZ 0.00003 0.00017 -0.00040 -0.00028 -0.00041 40 4XX 0.00000 -0.00004 -0.00009 -0.00043 0.00047 41 4YY -0.00001 0.00002 0.00011 -0.00052 0.00050 42 4ZZ -0.00001 -0.00001 -0.00009 -0.00037 0.00046 43 4XY -0.00000 -0.00001 0.00001 0.00011 -0.00002 44 4XZ -0.00000 0.00000 0.00002 0.00006 -0.00000 45 4YZ -0.00000 0.00000 0.00002 -0.00008 0.00000 46 4 C 1S 0.00000 -0.00000 -0.00006 0.00028 -0.00356 47 2S 0.00001 -0.00001 -0.00023 0.00008 -0.00040 48 2PX -0.00000 0.00000 -0.00001 -0.00003 -0.00000 49 2PY -0.00000 0.00000 0.00001 -0.00001 0.00003 50 2PZ -0.00000 0.00001 0.00002 0.00001 0.00000 51 3S -0.00017 -0.00006 0.00224 -0.00280 0.00368 52 3PX -0.00006 -0.00006 0.00111 -0.00060 0.00106 53 3PY 0.00008 -0.00007 -0.00066 0.00185 -0.00184 54 3PZ 0.00003 -0.00004 -0.00049 0.00029 -0.00045 55 4XX -0.00000 0.00000 0.00003 0.00008 0.00004 56 4YY -0.00000 -0.00000 -0.00002 0.00002 0.00004 57 4ZZ 0.00000 0.00000 -0.00008 0.00003 -0.00004 58 4XY 0.00000 -0.00000 -0.00000 -0.00002 0.00002 59 4XZ 0.00000 -0.00001 -0.00006 -0.00002 -0.00003 60 4YZ -0.00000 0.00000 0.00001 0.00000 -0.00000 61 5 C 1S -0.00000 0.00000 0.00001 -0.00022 0.00438 62 2S -0.00000 0.00000 0.00003 -0.00023 0.00030 63 2PX 0.00000 -0.00000 -0.00002 -0.00003 -0.00004 64 2PY 0.00000 0.00000 -0.00000 0.00000 0.00006 65 2PZ -0.00000 -0.00000 0.00001 0.00001 0.00002 66 3S 0.00013 -0.00006 -0.00097 0.00335 -0.00395 67 3PX 0.00007 -0.00002 -0.00089 0.00175 -0.00217 68 3PY 0.00001 -0.00004 -0.00005 0.00006 -0.00012 69 3PZ -0.00003 0.00005 0.00035 -0.00061 0.00076 70 4XX -0.00000 0.00000 -0.00001 -0.00002 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 -0.00002 72 4ZZ -0.00000 -0.00000 -0.00001 -0.00008 -0.00001 73 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00003 74 4XZ -0.00000 0.00000 0.00000 -0.00002 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 76 6 C 1S 0.00000 -0.00000 -0.00006 0.00029 0.06832 77 2S 0.00001 -0.00001 -0.00023 0.00008 0.00276 78 2PX -0.00001 0.00000 -0.00001 -0.00003 -0.00030 79 2PY -0.00000 -0.00000 -0.00001 0.00000 -0.00006 80 2PZ -0.00000 0.00001 0.00002 0.00001 0.00010 81 3S -0.00017 -0.00001 0.00228 -0.00278 0.00784 82 3PX -0.00006 0.00001 0.00114 -0.00054 0.00301 83 3PY -0.00008 0.00002 0.00071 -0.00185 0.00295 84 3PZ 0.00003 -0.00007 -0.00043 0.00011 -0.00092 85 4XX -0.00000 0.00001 0.00003 0.00007 -0.00106 86 4YY -0.00000 -0.00000 -0.00002 0.00003 -0.00086 87 4ZZ 0.00000 0.00000 -0.00008 0.00003 -0.00090 88 4XY -0.00000 0.00000 0.00001 0.00002 0.00004 89 4XZ 0.00000 -0.00001 -0.00006 -0.00001 0.00008 90 4YZ 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 91 7 C 1S -0.00001 -0.00001 -0.00002 0.01816 0.98932 92 2S -0.00003 0.00000 -0.00009 0.00036 0.04965 93 2PX 0.00001 -0.00002 -0.00014 -0.00011 -0.00006 94 2PY -0.00000 0.00000 -0.00001 -0.00031 0.00028 95 2PZ -0.00000 -0.00003 0.00003 0.00007 0.00008 96 3S 0.00023 0.00002 -0.00080 0.00710 -0.01955 97 3PX -0.00007 -0.00007 0.00130 0.00037 0.00209 98 3PY 0.00010 0.00013 0.00041 0.00348 -0.00457 99 3PZ 0.00004 0.00015 -0.00040 0.00005 -0.00099 100 4XX 0.00000 -0.00005 -0.00009 -0.00042 -0.00917 101 4YY -0.00001 0.00003 0.00011 -0.00054 -0.00924 102 4ZZ -0.00001 -0.00001 -0.00009 -0.00035 -0.00942 103 4XY 0.00000 0.00001 -0.00001 -0.00012 0.00008 104 4XZ -0.00000 0.00000 0.00001 0.00005 -0.00011 105 4YZ 0.00000 0.00000 0.00001 0.00006 -0.00000 106 8 H 1S 0.00000 -0.00001 -0.00010 -0.00003 -0.00046 107 2S 0.00003 0.00011 0.00001 0.00042 0.00079 108 9 H 1S -0.00000 0.00000 -0.00000 -0.00008 0.00002 109 2S -0.00003 0.00001 0.00036 -0.00037 0.00095 110 10 H 1S 0.00000 -0.00000 -0.00006 0.00004 -0.00007 111 2S 0.00001 -0.00001 -0.00022 0.00046 -0.00043 112 11 H 1S -0.00000 0.00001 -0.00000 -0.00008 0.00006 113 2S -0.00003 0.00002 0.00036 -0.00038 0.00054 114 12 H 1S 0.00000 0.00001 -0.00009 -0.00004 -0.00006 115 2S 0.00003 0.00009 -0.00001 0.00043 -0.00061 116 13 C 1S 0.00007 0.99277 -0.00170 -0.00003 0.00000 117 2S 0.00031 0.04881 -0.00042 -0.00034 -0.00000 118 2PX -0.00005 -0.00028 0.00019 0.00023 0.00004 119 2PY -0.00002 -0.00008 -0.00001 0.00001 0.00001 120 2PZ 0.00026 0.00088 0.00009 -0.00013 -0.00003 121 3S -0.00072 -0.01117 0.00686 0.00054 -0.00026 122 3PX 0.00001 0.00123 -0.00349 -0.00150 -0.00015 123 3PY 0.00003 -0.00010 0.00008 0.00007 -0.00001 124 3PZ -0.00041 0.00135 -0.00120 -0.00090 -0.00025 125 4XX 0.00001 -0.00942 -0.00026 -0.00001 -0.00002 126 4YY -0.00000 -0.00973 -0.00019 -0.00019 -0.00001 127 4ZZ -0.00006 -0.00871 -0.00033 -0.00011 -0.00004 128 4XY -0.00000 0.00002 0.00002 -0.00001 -0.00000 129 4XZ 0.00002 -0.00016 -0.00025 0.00007 0.00000 130 4YZ 0.00001 -0.00010 0.00001 -0.00001 0.00002 131 14 N 1S 0.99259 -0.00031 0.00001 -0.00002 0.00002 132 2S 0.03486 -0.00020 -0.00000 -0.00008 0.00005 133 2PX 0.00004 -0.00005 -0.00000 0.00006 -0.00005 134 2PY 0.00001 -0.00003 -0.00000 -0.00002 0.00002 135 2PZ -0.00018 0.00038 0.00004 0.00016 0.00003 136 3S 0.00486 0.00148 -0.00123 0.00001 -0.00030 137 3PX 0.00001 -0.00061 0.00051 0.00032 0.00038 138 3PY 0.00000 -0.00003 -0.00004 0.00010 -0.00002 139 3PZ -0.00005 0.00034 0.00054 -0.00109 -0.00031 140 4XX -0.00843 -0.00021 0.00011 -0.00006 0.00003 141 4YY -0.00850 -0.00002 -0.00007 -0.00014 0.00005 142 4ZZ -0.00837 -0.00071 0.00005 0.00007 0.00008 143 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 144 4XZ -0.00002 0.00016 -0.00004 -0.00007 -0.00003 145 4YZ -0.00001 0.00007 -0.00001 -0.00002 0.00000 146 15 H 1S 0.00031 0.00008 -0.00007 0.00012 0.00001 147 2S -0.00059 -0.00004 0.00004 0.00033 -0.00001 148 16 H 1S 0.00032 -0.00004 0.00009 -0.00011 -0.00010 149 2S -0.00061 -0.00033 -0.00005 0.00119 0.00074 150 17 H 1S -0.00002 -0.00034 -0.00004 0.00006 0.00002 151 2S 0.00004 0.00178 0.00059 0.00068 0.00011 152 18 H 1S -0.00000 -0.00011 0.00018 -0.00010 -0.00002 153 2S -0.00002 0.00046 0.00258 -0.00017 0.00011 154 19 H 1S 0.00000 -0.00011 0.00018 -0.00009 -0.00003 155 2S -0.00002 0.00048 0.00257 -0.00023 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.20563 -10.20207 -10.20171 -10.20130 -1.03021 1 1 C 1S 0.00010 -0.00002 -0.00000 0.00001 -0.02815 2 2S -0.00015 -0.00013 -0.00000 0.00007 0.04871 3 2PX -0.00004 0.00001 -0.00000 -0.00005 0.01719 4 2PY -0.00001 0.00000 -0.00002 -0.00000 -0.00234 5 2PZ -0.00001 -0.00001 -0.00000 0.00003 0.02937 6 3S 0.00143 0.00067 0.00011 0.00083 0.04872 7 3PX -0.00074 -0.00029 -0.00005 -0.00031 -0.00900 8 3PY -0.00027 -0.00006 0.00047 -0.00002 -0.00100 9 3PZ 0.00025 0.00024 0.00005 -0.00006 0.01133 10 4XX 0.00006 -0.00001 0.00000 0.00003 0.00086 11 4YY 0.00002 -0.00005 -0.00000 0.00005 -0.00225 12 4ZZ -0.00002 -0.00003 -0.00000 0.00003 0.00360 13 4XY 0.00001 0.00000 -0.00004 0.00000 -0.00033 14 4XZ -0.00005 -0.00001 -0.00000 0.00000 0.00409 15 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00054 16 2 C 1S -0.01921 0.00129 0.00005 -0.00080 -0.01098 17 2S -0.00152 0.00008 -0.00002 -0.00039 0.01736 18 2PX 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-0.00188 11 4YY 0.00560 12 4ZZ -0.00204 13 4XY 0.00542 14 4XZ 0.01202 15 4YZ 0.00864 16 2 C 1S 1.99205 17 2S 0.70473 18 2PX 0.70176 19 2PY 0.77110 20 2PZ 0.60659 21 3S 0.48883 22 3PX 0.16722 23 3PY 0.10309 24 3PZ 0.37019 25 4XX 0.00023 26 4YY 0.00082 27 4ZZ -0.02104 28 4XY 0.01232 29 4XZ 0.00475 30 4YZ 0.00757 31 3 C 1S 1.99193 32 2S 0.71054 33 2PX 0.73983 34 2PY 0.75057 35 2PZ 0.58364 36 3S 0.53029 37 3PX 0.22415 38 3PY 0.22914 39 3PZ 0.40140 40 4XX -0.00054 41 4YY 0.00933 42 4ZZ -0.02137 43 4XY 0.01268 44 4XZ 0.00513 45 4YZ 0.00417 46 4 C 1S 1.99190 47 2S 0.71132 48 2PX 0.73574 49 2PY 0.76021 50 2PZ 0.57905 51 3S 0.52619 52 3PX 0.21239 53 3PY 0.21635 54 3PZ 0.39613 55 4XX -0.00056 56 4YY 0.00920 57 4ZZ -0.02124 58 4XY 0.01234 59 4XZ 0.00501 60 4YZ 0.00443 61 5 C 1S 1.99190 62 2S 0.71214 63 2PX 0.73593 64 2PY 0.76124 65 2PZ 0.57527 66 3S 0.52541 67 3PX 0.25819 68 3PY 0.16807 69 3PZ 0.39769 70 4XX 0.00930 71 4YY 0.00007 72 4ZZ -0.02084 73 4XY 0.01026 74 4XZ 0.00402 75 4YZ 0.00642 76 6 C 1S 1.99190 77 2S 0.71133 78 2PX 0.73560 79 2PY 0.76002 80 2PZ 0.57929 81 3S 0.52605 82 3PX 0.21040 83 3PY 0.22117 84 3PZ 0.39316 85 4XX -0.00079 86 4YY 0.01013 87 4ZZ -0.02135 88 4XY 0.01220 89 4XZ 0.00504 90 4YZ 0.00397 91 7 C 1S 1.99193 92 2S 0.71015 93 2PX 0.73956 94 2PY 0.75043 95 2PZ 0.58433 96 3S 0.53218 97 3PX 0.22584 98 3PY 0.22448 99 3PZ 0.40432 100 4XX -0.00036 101 4YY 0.00841 102 4ZZ -0.02124 103 4XY 0.01273 104 4XZ 0.00514 105 4YZ 0.00465 106 8 H 1S 0.52901 107 2S 0.30775 108 9 H 1S 0.52988 109 2S 0.31037 110 10 H 1S 0.53005 111 2S 0.31136 112 11 H 1S 0.52989 113 2S 0.31044 114 12 H 1S 0.52918 115 2S 0.30800 116 13 C 1S 1.99188 117 2S 0.75471 118 2PX 0.81913 119 2PY 0.40893 120 2PZ 0.75008 121 3S 0.45758 122 3PX 0.25087 123 3PY 0.22484 124 3PZ 0.08062 125 4XX 0.01438 126 4YY -0.02651 127 4ZZ 0.00786 128 4XY 0.00171 129 4XZ 0.01542 130 4YZ 0.01503 131 14 N 1S 1.99159 132 2S 0.78891 133 2PX 0.86536 134 2PY 0.84610 135 2PZ 0.85279 136 3S 0.81894 137 3PX 0.45517 138 3PY 0.58419 139 3PZ 0.33233 140 4XX 0.02232 141 4YY -0.02312 142 4ZZ 0.01053 143 4XY 0.00024 144 4XZ 0.01387 145 4YZ 0.00390 146 15 H 1S 0.47877 147 2S 0.08242 148 16 H 1S 0.47851 149 2S 0.09612 150 17 H 1S 0.51687 151 2S 0.21003 152 18 H 1S 0.50940 153 2S 0.24309 154 19 H 1S 0.50961 155 2S 0.24336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225833 0.335318 -0.054437 0.005895 0.000422 0.005817 2 C 0.335318 4.749942 0.541547 -0.024883 -0.034469 -0.024701 3 C -0.054437 0.541547 4.941237 0.530458 -0.037538 -0.044458 4 C 0.005895 -0.024883 0.530458 4.867397 0.544475 -0.027144 5 C 0.000422 -0.034469 -0.037538 0.544475 4.863486 0.544600 6 C 0.005817 -0.024701 -0.044458 -0.027144 0.544600 4.866480 7 C -0.056680 0.538559 -0.041059 -0.044621 -0.037518 0.530229 8 H -0.007628 -0.046179 0.005211 0.000287 0.004514 -0.038436 9 H -0.000178 0.003783 0.000740 0.004341 -0.040481 0.362387 10 H 0.000006 0.000601 0.004633 -0.041145 0.363743 -0.041110 11 H -0.000178 0.003809 -0.038298 0.362336 -0.040545 0.004339 12 H -0.007840 -0.045555 0.361629 -0.038689 0.004515 0.000282 13 C 0.357928 -0.044026 -0.002721 -0.000097 0.000018 -0.000083 14 N -0.045182 -0.011081 -0.000361 -0.000043 0.000027 -0.000069 15 H 0.003626 0.000250 0.000001 -0.000001 -0.000000 -0.000001 16 H -0.008101 0.018418 0.003534 -0.000079 -0.000195 -0.000009 17 H -0.028759 0.002645 -0.000031 0.000003 -0.000000 0.000003 18 H 0.357575 -0.026710 0.002564 -0.000111 0.000008 0.000094 19 H 0.357494 -0.027054 -0.001775 0.000101 0.000007 -0.000110 7 8 9 10 11 12 1 C -0.056680 -0.007628 -0.000178 0.000006 -0.000178 -0.007840 2 C 0.538559 -0.046179 0.003783 0.000601 0.003809 -0.045555 3 C -0.041059 0.005211 0.000740 0.004633 -0.038298 0.361629 4 C -0.044621 0.000287 0.004341 -0.041145 0.362336 -0.038689 5 C -0.037518 0.004514 -0.040481 0.363743 -0.040545 0.004515 6 C 0.530229 -0.038436 0.362387 -0.041110 0.004339 0.000282 7 C 4.947388 0.362115 -0.038358 0.004643 0.000739 0.005268 8 H 0.362115 0.558076 -0.005041 -0.000158 0.000015 -0.000151 9 H -0.038358 -0.005041 0.558302 -0.005097 -0.000164 0.000015 10 H 0.004643 -0.000158 -0.005097 0.560551 -0.005104 -0.000158 11 H 0.000739 0.000015 -0.000164 -0.005104 0.558431 -0.005044 12 H 0.005268 -0.000151 0.000015 -0.000158 -0.005044 0.558494 13 C -0.003040 0.000491 0.000001 0.000000 0.000001 0.000410 14 N -0.000700 0.000097 -0.000000 -0.000000 -0.000000 0.000073 15 H 0.000009 0.000000 -0.000000 0.000000 -0.000000 0.000000 16 H 0.004657 0.000013 -0.000001 -0.000000 -0.000001 0.000013 17 H -0.000025 -0.000038 -0.000000 0.000000 -0.000000 -0.000034 18 H -0.001839 0.003541 -0.000006 -0.000000 0.000002 0.000035 19 H 0.002787 0.000035 0.000002 -0.000000 -0.000006 0.003922 13 14 15 16 17 18 1 C 0.357928 -0.045182 0.003626 -0.008101 -0.028759 0.357575 2 C -0.044026 -0.011081 0.000250 0.018418 0.002645 -0.026710 3 C -0.002721 -0.000361 0.000001 0.003534 -0.000031 0.002564 4 C -0.000097 -0.000043 -0.000001 -0.000079 0.000003 -0.000111 5 C 0.000018 0.000027 -0.000000 -0.000195 -0.000000 0.000008 6 C -0.000083 -0.000069 -0.000001 -0.000009 0.000003 0.000094 7 C -0.003040 -0.000700 0.000009 0.004657 -0.000025 -0.001839 8 H 0.000491 0.000097 0.000000 0.000013 -0.000038 0.003541 9 H 0.000001 -0.000000 -0.000000 -0.000001 -0.000000 -0.000006 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000000 -0.000001 -0.000000 0.000002 12 H 0.000410 0.000073 0.000000 0.000013 -0.000034 0.000035 13 C 4.709072 0.498849 -0.023037 -0.029481 0.364958 -0.031688 14 N 0.498849 6.552870 0.311447 0.294407 -0.038415 0.000578 15 H -0.023037 0.311447 0.288717 -0.015512 -0.004075 -0.000116 16 H -0.029481 0.294407 -0.015512 0.302521 0.003797 0.000335 17 H 0.364958 -0.038415 -0.004075 0.003797 0.428558 -0.000789 18 H -0.031688 0.000578 -0.000116 0.000335 -0.000789 0.469146 19 H -0.031026 0.000614 -0.000116 0.000313 -0.000889 -0.020132 19 1 C 0.357494 2 C -0.027054 3 C -0.001775 4 C 0.000101 5 C 0.000007 6 C -0.000110 7 C 0.002787 8 H 0.000035 9 H 0.000002 10 H -0.000000 11 H -0.000006 12 H 0.003922 13 C -0.031026 14 N 0.000614 15 H -0.000116 16 H 0.000313 17 H -0.000889 18 H -0.020132 19 H 0.468813 Mulliken charges: 1 1 C -0.440932 2 C 0.089787 3 C -0.170876 4 C -0.138480 5 C -0.135069 6 C -0.138111 7 C -0.172555 8 H 0.163235 9 H 0.159755 10 H 0.158597 11 H 0.159669 12 H 0.162814 13 C 0.233471 14 N -0.563110 15 H 0.438808 16 H 0.425369 17 H 0.273094 18 H 0.247514 19 H 0.247021 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053603 2 C 0.089787 3 C -0.008062 4 C 0.021188 5 C 0.023528 6 C 0.021644 7 C -0.009319 13 C 0.506565 14 N 0.301066 Electronic spatial extent (au): = 1229.9447 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.0392 Y= -0.1731 Z= 2.5613 Tot= 10.3622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2587 YY= -45.6787 ZZ= -43.1066 XY= -0.2897 XZ= 3.9236 YZ= -0.4579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.4226 YY= -10.9974 ZZ= -8.4253 XY= -0.2897 XZ= 3.9236 YZ= -0.4579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 94.6496 YYY= 0.2832 ZZZ= 17.8394 XYY= -0.7599 XXY= -1.6775 XXZ= 28.4995 XZZ= 33.8246 YZZ= -1.5302 YYZ= -1.1945 XYZ= -2.3732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.6020 YYYY= -276.7163 ZZZZ= -162.3419 XXXY= -3.5974 XXXZ= 51.7349 YYYX= 1.0526 YYYZ= 0.7203 ZZZX= 46.5036 ZZZY= -3.5447 XXYY= -218.4166 XXZZ= -154.5343 YYZZ= -85.4354 XXYZ= -4.3863 YYXZ= -5.5790 ZZXY= -4.1431 N-N= 4.121905976982D+02 E-N=-1.659078514974D+03 KE= 3.617415632848D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.461912 21.954601 2 O -10.335565 15.881853 3 O -10.241707 15.883304 4 O -10.219945 15.882084 5 O -10.205741 15.879910 6 O -10.205627 15.879994 7 O -10.202075 15.873543 8 O -10.201709 15.880628 9 O -10.201301 15.888810 10 O -1.030214 1.979735 11 O -0.874049 1.485996 12 O -0.819656 1.515772 13 O -0.757286 1.601265 14 O -0.751135 1.634669 15 O -0.684881 1.597261 16 O -0.627191 1.338650 17 O -0.618958 1.431164 18 O -0.607037 1.510037 19 O -0.550983 1.293356 20 O -0.514997 1.149096 21 O -0.493295 1.160303 22 O -0.469079 1.310572 23 O -0.459990 1.331048 24 O -0.446343 1.441924 25 O -0.430714 1.229859 26 O -0.424842 1.326303 27 O -0.399745 1.408356 28 O -0.375464 0.974480 29 O -0.357799 1.469892 30 O -0.353265 1.393755 31 O -0.264877 1.162878 32 O -0.264237 1.119686 33 V -0.092801 1.630012 34 V -0.022516 1.383855 35 V -0.014770 1.348105 36 V 0.053028 1.167918 37 V 0.076250 1.074742 38 V 0.088691 0.985710 39 V 0.113971 1.092409 40 V 0.121293 0.972429 41 V 0.135337 1.556357 42 V 0.155483 1.083133 43 V 0.156611 1.167554 44 V 0.159031 1.332007 45 V 0.183075 1.249724 46 V 0.186665 1.411168 47 V 0.198922 1.515177 48 V 0.244150 1.663853 49 V 0.289398 1.614298 50 V 0.296818 1.494490 51 V 0.310463 1.603142 52 V 0.329318 1.698854 53 V 0.365677 1.927081 54 V 0.434588 1.563041 55 V 0.476480 2.010162 56 V 0.486843 1.900957 57 V 0.506784 2.014737 58 V 0.522535 2.186822 59 V 0.527854 2.005177 60 V 0.535349 2.155831 61 V 0.550114 2.070249 62 V 0.551931 2.226120 63 V 0.583300 2.221497 64 V 0.587635 2.104791 65 V 0.598586 1.898001 66 V 0.601591 2.296951 67 V 0.609769 2.061805 68 V 0.614721 1.986048 69 V 0.625127 2.224764 70 V 0.645483 2.344788 71 V 0.650979 2.437471 72 V 0.686632 2.507125 73 V 0.688913 2.359785 74 V 0.737611 2.307091 75 V 0.793435 2.620098 76 V 0.796354 2.628962 77 V 0.811017 2.775946 78 V 0.828980 2.817277 79 V 0.834231 2.726532 80 V 0.836684 2.575526 81 V 0.842212 2.584265 82 V 0.859009 2.472918 83 V 0.866401 2.698694 84 V 0.891283 2.539539 85 V 0.900376 2.206980 86 V 0.913577 2.685997 87 V 0.944441 2.524186 88 V 0.945852 2.476895 89 V 0.989141 2.674977 90 V 0.996449 2.387794 91 V 1.102450 2.236198 92 V 1.109338 2.238591 93 V 1.148267 2.310712 94 V 1.152395 2.362951 95 V 1.197557 2.325067 96 V 1.242541 2.398260 97 V 1.255409 2.495956 98 V 1.316235 2.613527 99 V 1.391541 2.739387 100 V 1.416062 2.571136 101 V 1.417538 2.548847 102 V 1.419740 2.579356 103 V 1.456729 2.672998 104 V 1.465041 2.663297 105 V 1.485803 2.675338 106 V 1.498201 2.689927 107 V 1.511252 2.725773 108 V 1.522222 2.719556 109 V 1.714820 2.962385 110 V 1.767821 3.181045 111 V 1.777838 3.172298 112 V 1.788214 3.206337 113 V 1.822949 3.207893 114 V 1.877674 3.121600 115 V 1.894747 3.283359 116 V 1.902391 3.322393 117 V 1.958102 3.465938 118 V 1.979245 3.421894 119 V 1.997698 3.460653 120 V 2.037243 3.601850 121 V 2.092366 3.542714 122 V 2.124396 3.528746 123 V 2.125856 3.376402 124 V 2.137823 3.618108 125 V 2.162493 3.553323 126 V 2.163912 3.531524 127 V 2.240496 3.585788 128 V 2.256134 3.590903 129 V 2.292445 3.622716 130 V 2.315975 3.798506 131 V 2.340998 3.701705 132 V 2.387268 3.787997 133 V 2.415035 3.859087 134 V 2.482459 4.061739 135 V 2.559117 4.272610 136 V 2.563043 4.013383 137 V 2.641570 3.936707 138 V 2.674588 4.700814 139 V 2.704576 4.331682 140 V 2.722878 4.520228 141 V 2.725146 4.527116 142 V 2.757091 4.554956 143 V 2.847936 4.560910 144 V 2.886496 4.613619 145 V 3.031990 4.953883 146 V 3.392723 5.252073 147 V 3.734727 10.041730 148 V 4.051163 10.092756 149 V 4.083942 10.198238 150 V 4.101477 10.193990 151 V 4.164038 10.267485 152 V 4.314367 10.141238 153 V 4.324854 10.298433 154 V 4.420537 10.207093 155 V 4.686562 10.442817 Total kinetic energy from orbitals= 3.617415632848D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556632/Gau-4589.EIn" output file "/scratch/webmo-13362/556632/Gau-4589.EOu" message file "/scratch/webmo-13362/556632/Gau-4589.EMs" fchk file "/scratch/webmo-13362/556632/Gau-4589.EFC" mat. el file "/scratch/webmo-13362/556632/Gau-4589.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556632/Gau-4589.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 56 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 56 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 56 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 139 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 139 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 139 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 168 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 19 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 38 to matrix element file. Write BOND TYPES from file 0 offset 0 length 38 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 19 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 19 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 76 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 19 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 19 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 19 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 19 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 19 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 19 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 19 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 19 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 57 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 57 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 12090 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 12090 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 12090 length 12090 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 12090 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 24025 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 36270 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 155 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 24025 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 12090 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 12090 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 12090 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 12090 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: C8H10N(+1) phenylacetaldehyde iminium in water NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.24166 2 C 1 s Val( 2s) 1.05190 -0.21301 3 C 1 s Ryd( 3s) 0.00066 1.41589 4 C 1 s Ryd( 4s) 0.00003 4.28375 5 C 1 px Val( 2p) 1.05471 -0.09299 6 C 1 px Ryd( 3p) 0.00230 0.60549 7 C 1 py Val( 2p) 1.27968 -0.14932 8 C 1 py Ryd( 3p) 0.00470 0.82755 9 C 1 pz Val( 2p) 1.15684 -0.12607 10 C 1 pz Ryd( 3p) 0.00193 0.61154 11 C 1 dxy Ryd( 3d) 0.00061 1.95686 12 C 1 dxz Ryd( 3d) 0.00107 2.18661 13 C 1 dyz Ryd( 3d) 0.00106 2.11429 14 C 1 dx2y2 Ryd( 3d) 0.00101 2.20710 15 C 1 dz2 Ryd( 3d) 0.00027 1.91988 16 C 2 s Cor( 1s) 2.00000 -10.21990 17 C 2 s Val( 2s) 0.88824 -0.08919 18 C 2 s Ryd( 3s) 0.00117 1.08028 19 C 2 s Ryd( 4s) 0.00006 4.33600 20 C 2 px Val( 2p) 1.04226 -0.04495 21 C 2 px Ryd( 3p) 0.00487 1.13624 22 C 2 py Val( 2p) 1.09983 -0.02922 23 C 2 py Ryd( 3p) 0.00423 0.93037 24 C 2 pz Val( 2p) 1.04953 -0.11366 25 C 2 pz Ryd( 3p) 0.00286 0.77535 26 C 2 dxy Ryd( 3d) 0.00074 2.38333 27 C 2 dxz Ryd( 3d) 0.00038 2.05630 28 C 2 dyz Ryd( 3d) 0.00068 1.98512 29 C 2 dx2y2 Ryd( 3d) 0.00079 2.35772 30 C 2 dz2 Ryd( 3d) 0.00049 2.16880 31 C 3 s Cor( 1s) 2.00000 -10.20558 32 C 3 s Val( 2s) 0.96220 -0.09884 33 C 3 s Ryd( 3s) 0.00054 1.24113 34 C 3 s Ryd( 4s) 0.00006 4.03436 35 C 3 px Val( 2p) 1.08620 -0.03226 36 C 3 px Ryd( 3p) 0.00351 0.81236 37 C 3 py Val( 2p) 1.16514 -0.04380 38 C 3 py Ryd( 3p) 0.00469 1.01409 39 C 3 pz Val( 2p) 0.99757 -0.10426 40 C 3 pz Ryd( 3p) 0.00088 0.63933 41 C 3 dxy Ryd( 3d) 0.00096 2.28101 42 C 3 dxz Ryd( 3d) 0.00056 2.06876 43 C 3 dyz Ryd( 3d) 0.00044 1.89953 44 C 3 dx2y2 Ryd( 3d) 0.00082 2.32548 45 C 3 dz2 Ryd( 3d) 0.00068 2.12917 46 C 4 s Cor( 1s) 2.00000 -10.20166 47 C 4 s Val( 2s) 0.97134 -0.10329 48 C 4 s Ryd( 3s) 0.00052 1.27486 49 C 4 s Ryd( 4s) 0.00005 3.97696 50 C 4 px Val( 2p) 1.07923 -0.02479 51 C 4 px Ryd( 3p) 0.00403 0.78076 52 C 4 py Val( 2p) 1.16653 -0.03844 53 C 4 py Ryd( 3p) 0.00513 1.00612 54 C 4 pz Val( 2p) 0.99868 -0.10063 55 C 4 pz Ryd( 3p) 0.00105 0.64039 56 C 4 dxy Ryd( 3d) 0.00091 2.29576 57 C 4 dxz Ryd( 3d) 0.00056 2.06433 58 C 4 dyz Ryd( 3d) 0.00049 1.88628 59 C 4 dx2y2 Ryd( 3d) 0.00085 2.31489 60 C 4 dz2 Ryd( 3d) 0.00065 2.12669 61 C 5 s Cor( 1s) 2.00000 -10.20164 62 C 5 s Val( 2s) 0.97468 -0.10475 63 C 5 s Ryd( 3s) 0.00046 1.26620 64 C 5 s Ryd( 4s) 0.00005 3.98253 65 C 5 px Val( 2p) 1.18020 -0.05686 66 C 5 px Ryd( 3p) 0.00460 1.06097 67 C 5 py Val( 2p) 1.05618 -0.00252 68 C 5 py Ryd( 3p) 0.00403 0.69295 69 C 5 pz Val( 2p) 1.00355 -0.10359 70 C 5 pz Ryd( 3p) 0.00109 0.67024 71 C 5 dxy Ryd( 3d) 0.00078 2.32448 72 C 5 dxz Ryd( 3d) 0.00061 1.93978 73 C 5 dyz Ryd( 3d) 0.00055 1.98784 74 C 5 dx2y2 Ryd( 3d) 0.00096 2.30599 75 C 5 dz2 Ryd( 3d) 0.00059 2.11459 76 C 6 s Cor( 1s) 2.00000 -10.20174 77 C 6 s Val( 2s) 0.97130 -0.10335 78 C 6 s Ryd( 3s) 0.00053 1.27274 79 C 6 s Ryd( 4s) 0.00005 3.97903 80 C 6 px Val( 2p) 1.07583 -0.02387 81 C 6 px Ryd( 3p) 0.00401 0.77132 82 C 6 py Val( 2p) 1.17412 -0.04096 83 C 6 py Ryd( 3p) 0.00519 1.02715 84 C 6 pz Val( 2p) 0.99444 -0.09924 85 C 6 pz Ryd( 3p) 0.00104 0.62826 86 C 6 dxy Ryd( 3d) 0.00092 2.29148 87 C 6 dxz Ryd( 3d) 0.00054 2.07358 88 C 6 dyz Ryd( 3d) 0.00045 1.88567 89 C 6 dx2y2 Ryd( 3d) 0.00087 2.30773 90 C 6 dz2 Ryd( 3d) 0.00067 2.12908 91 C 7 s Cor( 1s) 2.00000 -10.20570 92 C 7 s Val( 2s) 0.96236 -0.09921 93 C 7 s Ryd( 3s) 0.00055 1.23059 94 C 7 s Ryd( 4s) 0.00006 4.04932 95 C 7 px Val( 2p) 1.09013 -0.03402 96 C 7 px Ryd( 3p) 0.00354 0.82124 97 C 7 py Val( 2p) 1.15699 -0.04142 98 C 7 py Ryd( 3p) 0.00460 0.99197 99 C 7 pz Val( 2p) 1.00409 -0.10626 100 C 7 pz Ryd( 3p) 0.00093 0.65420 101 C 7 dxy Ryd( 3d) 0.00095 2.28597 102 C 7 dxz Ryd( 3d) 0.00057 2.05984 103 C 7 dyz Ryd( 3d) 0.00048 1.90001 104 C 7 dx2y2 Ryd( 3d) 0.00080 2.33163 105 C 7 dz2 Ryd( 3d) 0.00065 2.12575 106 H 8 s Val( 1s) 0.74542 0.10717 107 H 8 s Ryd( 2s) 0.00086 0.57891 108 H 9 s Val( 1s) 0.74587 0.11354 109 H 9 s Ryd( 2s) 0.00074 0.57447 110 H 10 s Val( 1s) 0.74707 0.11364 111 H 10 s Ryd( 2s) 0.00073 0.57485 112 H 11 s Val( 1s) 0.74592 0.11353 113 H 11 s Ryd( 2s) 0.00074 0.57452 114 H 12 s Val( 1s) 0.74577 0.10718 115 H 12 s Ryd( 2s) 0.00086 0.57991 116 C 13 s Cor( 1s) 2.00000 -10.33554 117 C 13 s Val( 2s) 0.98174 -0.21312 118 C 13 s Ryd( 3s) 0.00346 0.90210 119 C 13 s Ryd( 4s) 0.00011 3.97798 120 C 13 px Val( 2p) 1.17822 -0.12565 121 C 13 px Ryd( 3p) 0.00567 0.85602 122 C 13 py Val( 2p) 0.63207 -0.17886 123 C 13 py Ryd( 3p) 0.00055 0.52895 124 C 13 pz Val( 2p) 0.88217 -0.03692 125 C 13 pz Ryd( 3p) 0.00553 0.53500 126 C 13 dxy Ryd( 3d) 0.00018 1.74217 127 C 13 dxz Ryd( 3d) 0.00102 2.24969 128 C 13 dyz Ryd( 3d) 0.00185 1.95013 129 C 13 dx2y2 Ryd( 3d) 0.00114 2.04946 130 C 13 dz2 Ryd( 3d) 0.00138 2.33914 131 N 14 s Cor( 1s) 2.00000 -14.46186 132 N 14 s Val( 2s) 1.33701 -0.53826 133 N 14 s Ryd( 3s) 0.00039 1.48245 134 N 14 s Ryd( 4s) 0.00001 3.45786 135 N 14 px Val( 2p) 1.47203 -0.31908 136 N 14 px Ryd( 3p) 0.00309 1.18866 137 N 14 py Val( 2p) 1.44202 -0.32380 138 N 14 py Ryd( 3p) 0.00037 0.66242 139 N 14 pz Val( 2p) 1.37610 -0.29487 140 N 14 pz Ryd( 3p) 0.00185 0.78972 141 N 14 dxy Ryd( 3d) 0.00005 1.57516 142 N 14 dxz Ryd( 3d) 0.00125 2.22479 143 N 14 dyz Ryd( 3d) 0.00107 1.79160 144 N 14 dx2y2 Ryd( 3d) 0.00159 1.98217 145 N 14 dz2 Ryd( 3d) 0.00169 2.31490 146 H 15 s Val( 1s) 0.51915 0.12921 147 H 15 s Ryd( 2s) 0.00100 0.53708 148 H 16 s Val( 1s) 0.53121 0.11334 149 H 16 s Ryd( 2s) 0.00179 0.62777 150 H 17 s Val( 1s) 0.71760 0.06718 151 H 17 s Ryd( 2s) 0.00075 0.54620 152 H 18 s Val( 1s) 0.68330 0.08371 153 H 18 s Ryd( 2s) 0.00092 0.64718 154 H 19 s Val( 1s) 0.68365 0.08360 155 H 19 s Ryd( 2s) 0.00091 0.64869 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.55676 1.99999 4.54313 0.01363 6.55676 C 2 -0.09613 2.00000 4.07986 0.01627 6.09613 C 3 -0.22425 2.00000 4.21111 0.01314 6.22425 C 4 -0.23000 2.00000 4.21578 0.01423 6.23000 C 5 -0.22833 2.00000 4.21461 0.01372 6.22833 C 6 -0.22994 2.00000 4.21568 0.01426 6.22994 C 7 -0.22670 2.00000 4.21357 0.01313 6.22670 H 8 0.25372 0.00000 0.74542 0.00086 0.74628 H 9 0.25339 0.00000 0.74587 0.00074 0.74661 H 10 0.25221 0.00000 0.74707 0.00073 0.74779 H 11 0.25334 0.00000 0.74592 0.00074 0.74666 H 12 0.25336 0.00000 0.74577 0.00086 0.74664 C 13 0.30490 2.00000 3.67419 0.02091 5.69510 N 14 -0.63854 2.00000 5.62716 0.01137 7.63854 H 15 0.47985 0.00000 0.51915 0.00100 0.52015 H 16 0.46700 0.00000 0.53121 0.00179 0.53300 H 17 0.28164 0.00000 0.71760 0.00075 0.71836 H 18 0.31578 0.00000 0.68330 0.00092 0.68422 H 19 0.31544 0.00000 0.68365 0.00091 0.68456 ==================================================================== * Total * 1.00000 17.99997 45.86006 0.13997 64.00000 Natural Population --------------------------------------------------------- Core 17.99997 ( 99.9998% of 18) Valence 45.86006 ( 99.6958% of 46) Natural Minimal Basis 63.86003 ( 99.7813% of 64) Natural Rydberg Basis 0.13997 ( 0.2187% of 64) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.49)3p( 0.01) C 2 [core]2s( 0.89)2p( 3.19)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.25)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( 0.98)2p( 2.69)3p( 0.01)3d( 0.01) N 14 [core]2s( 1.34)2p( 4.29)3p( 0.01)3d( 0.01) H 15 1s( 0.52) H 16 1s( 0.53) H 17 1s( 0.72) H 18 1s( 0.68) H 19 1s( 0.68) 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 60.61425 3.38575 9 20 0 3 3 3 2 2 1.67 61.22989 2.77011 9 21 0 2 2 3 3 2 1.65 61.89717 2.10283 9 22 0 1 1 3 4 2 1.64 62.55857 1.44143 9 23 0 0 0 3 5 2 1.55 62.55857 1.44143 9 23 0 0 0 3 6 2 1.64 62.55857 1.44143 9 23 0 0 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99997 (100.000% of 18) Valence Lewis 44.55860 ( 96.867% of 46) ================== ============================= Total Lewis 62.55857 ( 97.748% of 64) ----------------------------------------------------- Valence non-Lewis 1.35523 ( 2.118% of 64) Rydberg non-Lewis 0.08620 ( 0.135% of 64) ================== ============================= Total non-Lewis 1.44143 ( 2.252% of 64) ------------------------------------------------------- (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. (2.00000) 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. (1.97888) BD ( 1) C 1- C 2 ( 50.92%) 0.7136* C 1 s( 29.87%)p 2.35( 70.08%)d 0.00( 0.05%) 0.0000 0.5465 -0.0093 -0.0014 -0.7852 -0.0048 -0.0265 0.0014 0.2885 -0.0177 0.0012 -0.0143 -0.0010 0.0157 -0.0025 ( 49.08%) 0.7006* C 2 s( 30.52%)p 2.27( 69.43%)d 0.00( 0.05%) 0.0000 0.5524 0.0065 0.0018 0.7870 -0.0159 0.0244 0.0011 -0.2720 -0.0104 0.0010 -0.0102 0.0001 0.0160 -0.0107 11. (1.97948) BD ( 1) C 1- C 13 ( 49.38%) 0.7027* C 1 s( 25.07%)p 2.99( 74.86%)d 0.00( 0.07%) 0.0000 0.5005 -0.0143 0.0002 0.5833 0.0289 -0.0497 -0.0003 0.6364 0.0099 -0.0018 0.0228 -0.0019 0.0100 0.0082 ( 50.62%) 0.7115* C 13 s( 36.79%)p 1.72( 63.16%)d 0.00( 0.05%) 0.0000 0.6065 0.0081 -0.0020 -0.5827 0.0282 0.0407 0.0007 -0.5381 -0.0063 -0.0013 0.0180 -0.0013 0.0138 0.0017 12. (1.94372) BD ( 1) C 1- H 18 ( 65.20%) 0.8075* C 1 s( 22.53%)p 3.44( 77.39%)d 0.00( 0.08%) 0.0000 0.4746 0.0096 0.0006 0.1473 -0.0048 -0.6629 0.0196 -0.5589 -0.0074 -0.0123 -0.0072 0.0203 -0.0126 -0.0005 ( 34.80%) 0.5899* H 18 s(100.00%) 1.0000 0.0020 13. (1.94427) BD ( 1) C 1- H 19 ( 65.18%) 0.8073* C 1 s( 22.55%)p 3.43( 77.37%)d 0.00( 0.08%) 0.0000 0.4748 0.0095 0.0006 0.1420 -0.0041 0.7454 -0.0184 -0.4443 -0.0100 0.0131 -0.0050 -0.0171 -0.0158 -0.0058 ( 34.82%) 0.5901* H 19 s(100.00%) 1.0000 0.0019 14. (1.97646) BD ( 1) C 2- C 3 ( 51.25%) 0.7159* C 2 s( 34.73%)p 1.88( 65.22%)d 0.00( 0.05%) 0.0000 0.5893 -0.0039 -0.0010 -0.3753 0.0038 0.6936 0.0191 0.1730 -0.0045 -0.0137 -0.0055 0.0078 -0.0095 -0.0114 ( 48.75%) 0.6982* C 3 s( 35.19%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 0.5932 -0.0064 -0.0018 0.4113 0.0219 -0.6695 0.0036 -0.1716 -0.0099 -0.0163 -0.0058 0.0071 -0.0112 -0.0141 15. (1.97647) BD ( 1) C 2- C 7 ( 51.23%) 0.7158* C 2 s( 34.67%)p 1.88( 65.28%)d 0.00( 0.05%) 0.0000 0.5888 -0.0035 -0.0009 -0.3548 0.0037 -0.7180 -0.0181 0.1048 -0.0071 0.0137 -0.0039 -0.0047 -0.0110 -0.0125 ( 48.77%) 0.6983* C 7 s( 35.19%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 0.5932 -0.0062 -0.0019 0.3945 0.0217 0.6940 -0.0019 -0.0974 -0.0105 0.0162 -0.0040 -0.0034 -0.0126 -0.0150 16. (1.67413) BD ( 2) C 2- C 7 ( 52.50%) 0.7246* C 2 s( 0.05%)p99.99( 99.92%)d 0.56( 0.03%) 0.0000 -0.0144 0.0167 0.0006 0.3360 -0.0096 -0.0406 0.0021 0.9404 -0.0142 -0.0033 -0.0088 -0.0102 -0.0040 0.0080 ( 47.50%) 0.6892* C 7 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0066 0.0055 -0.0010 0.3354 -0.0051 -0.0529 -0.0028 0.9403 -0.0057 0.0067 0.0011 0.0197 0.0013 0.0026 17. (1.98003) BD ( 1) C 3- C 4 ( 50.42%) 0.7101* C 3 s( 35.57%)p 1.81( 64.37%)d 0.00( 0.06%) 0.0000 0.5963 -0.0106 -0.0002 -0.7542 -0.0152 -0.0047 0.0333 0.2711 0.0072 0.0034 -0.0147 -0.0009 0.0168 -0.0109 ( 49.58%) 0.7041* C 4 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.07%) 0.0000 0.5932 -0.0091 -0.0004 0.7571 0.0154 0.0435 0.0339 -0.2661 -0.0042 -0.0006 -0.0150 0.0005 0.0175 -0.0112 18. (1.65511) BD ( 2) C 3- C 4 ( 50.10%) 0.7078* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0030 -0.0030 0.0007 -0.3361 0.0051 0.0374 -0.0018 -0.9408 0.0089 0.0033 0.0131 0.0113 0.0058 -0.0090 ( 49.90%) 0.7064* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0007 -0.0005 0.0001 -0.3338 0.0046 0.0405 -0.0005 -0.9414 0.0117 0.0043 -0.0138 0.0101 -0.0052 0.0105 19. (1.98265) BD ( 1) C 3- H 12 ( 62.76%) 0.7922* C 3 s( 29.16%)p 2.43( 70.77%)d 0.00( 0.07%) 0.0000 0.5398 0.0136 0.0016 0.3840 -0.0140 0.7407 -0.0073 -0.1060 0.0043 0.0183 -0.0041 -0.0049 -0.0125 -0.0146 ( 37.24%) 0.6102* H 12 s(100.00%) 1.0000 0.0018 20. (1.98190) BD ( 1) C 4- C 5 ( 50.07%) 0.7076* C 4 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 0.5940 -0.0081 -0.0008 -0.3870 -0.0354 -0.6954 0.0010 0.1078 0.0126 0.0152 -0.0040 -0.0037 -0.0132 -0.0145 ( 49.93%) 0.7066* C 5 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 0.5935 -0.0082 -0.0006 0.3518 -0.0194 0.7166 0.0305 -0.0912 0.0082 0.0174 -0.0050 -0.0045 -0.0101 -0.0144 21. (1.98293) BD ( 1) C 4- H 11 ( 62.75%) 0.7921* C 4 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 0.5424 0.0137 0.0009 -0.4042 0.0070 0.7147 -0.0139 0.1744 -0.0031 -0.0181 -0.0058 0.0080 -0.0114 -0.0134 ( 37.25%) 0.6104* H 11 s(100.00%) 1.0000 0.0015 22. (1.98191) BD ( 1) C 5- C 6 ( 49.93%) 0.7066* C 5 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 0.5935 -0.0082 -0.0006 0.3715 -0.0185 -0.6938 -0.0317 -0.1620 0.0051 -0.0173 -0.0069 0.0077 -0.0086 -0.0133 ( 50.07%) 0.7076* C 6 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 0.5941 -0.0080 -0.0008 -0.4052 -0.0353 0.6700 -0.0032 0.1785 0.0123 -0.0154 -0.0057 0.0073 -0.0118 -0.0135 23. (1.64656) BD ( 2) C 5- C 6 ( 49.77%) 0.7054* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0013 -0.0002 0.0001 -0.3332 0.0047 0.0427 -0.0008 -0.9415 0.0132 0.0038 -0.0149 0.0082 -0.0057 0.0113 ( 50.23%) 0.7088* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 -0.0001 0.0000 -0.3351 0.0047 0.0469 -0.0007 -0.9407 0.0134 -0.0070 -0.0014 -0.0200 -0.0014 -0.0010 24. (1.98320) BD ( 1) C 5- H 10 ( 62.70%) 0.7918* C 5 s( 29.47%)p 2.39( 70.46%)d 0.00( 0.07%) 0.0000 0.5427 0.0132 0.0010 -0.7909 0.0145 -0.0251 0.0005 0.2795 -0.0051 0.0013 -0.0154 -0.0003 0.0196 -0.0107 ( 37.30%) 0.6107* H 10 s(100.00%) 1.0000 0.0016 25. (1.98003) BD ( 1) C 6- C 7 ( 49.57%) 0.7041* C 6 s( 35.20%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 0.5932 -0.0091 -0.0004 0.7574 0.0164 0.0045 -0.0329 -0.2689 -0.0077 0.0031 -0.0148 -0.0007 0.0173 -0.0113 ( 50.43%) 0.7101* C 7 s( 35.57%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5963 -0.0108 -0.0003 -0.7532 -0.0145 -0.0433 -0.0342 0.2703 0.0038 -0.0010 -0.0150 0.0007 0.0170 -0.0107 26. (1.98294) BD ( 1) C 6- H 9 ( 62.75%) 0.7921* C 6 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 0.5424 0.0138 0.0009 -0.3842 0.0066 -0.7395 0.0143 0.1007 -0.0016 0.0179 -0.0038 -0.0044 -0.0130 -0.0145 ( 37.25%) 0.6103* H 9 s(100.00%) 1.0000 0.0015 27. (1.98267) BD ( 1) C 7- H 8 ( 62.78%) 0.7923* C 7 s( 29.15%)p 2.43( 70.77%)d 0.00( 0.07%) 0.0000 0.5398 0.0135 0.0017 0.4036 -0.0142 -0.7155 0.0062 -0.1806 0.0047 -0.0184 -0.0061 0.0085 -0.0108 -0.0134 ( 37.22%) 0.6101* H 8 s(100.00%) 1.0000 0.0018 28. (1.99589) BD ( 1) C 13- N 14 ( 38.17%) 0.6179* C 13 s( 31.62%)p 2.16( 68.25%)d 0.00( 0.13%) 0.0000 0.5599 -0.0526 -0.0008 -0.1657 0.0062 -0.0684 -0.0053 0.8038 0.0652 0.0011 -0.0123 -0.0050 0.0007 0.0334 ( 61.83%) 0.7863* N 14 s( 41.00%)p 1.44( 58.87%)d 0.00( 0.14%) 0.0000 0.6401 -0.0126 -0.0007 0.1530 0.0089 0.0613 0.0013 -0.7491 -0.0153 0.0010 -0.0107 -0.0054 0.0052 0.0347 29. (1.99325) BD ( 2) C 13- N 14 ( 28.75%) 0.5362* C 13 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0005 -0.0002 0.0000 -0.0066 0.0000 0.9951 -0.0052 0.0829 -0.0002 -0.0119 -0.0014 0.0509 0.0044 0.0073 ( 71.25%) 0.8441* N 14 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0007 0.0000 0.0000 -0.0070 0.0001 0.9963 -0.0088 0.0807 -0.0007 0.0050 0.0006 -0.0269 -0.0023 -0.0038 30. (1.97868) BD ( 1) C 13- H 17 ( 64.13%) 0.8008* C 13 s( 31.70%)p 2.15( 68.21%)d 0.00( 0.09%) 0.0000 0.5626 0.0223 0.0024 0.7938 -0.0298 0.0237 -0.0007 -0.2248 0.0062 0.0011 -0.0098 -0.0004 0.0248 -0.0120 ( 35.87%) 0.5989* H 17 s(100.00%) 1.0000 0.0026 31. (1.98883) BD ( 1) N 14- H 15 ( 74.24%) 0.8616* N 14 s( 29.47%)p 2.39( 70.45%)d 0.00( 0.08%) 0.0000 0.5428 0.0055 0.0007 0.6021 -0.0169 -0.0434 -0.0012 0.5827 0.0138 -0.0015 0.0218 -0.0020 0.0185 0.0048 ( 25.76%) 0.5076* H 15 s(100.00%) 1.0000 -0.0046 32. (1.98859) BD ( 1) N 14- H 16 ( 73.95%) 0.8599* N 14 s( 29.43%)p 2.40( 70.49%)d 0.00( 0.09%) 0.0000 0.5424 0.0065 0.0001 -0.7828 0.0113 -0.0303 -0.0019 0.3007 0.0244 0.0013 -0.0112 -0.0012 0.0265 -0.0076 ( 26.05%) 0.5104* H 16 s(100.00%) 1.0000 0.0087 ---------------- non-Lewis ---------------------------------------------------- 33. (0.02129) BD*( 1) C 1- C 2 ( 49.08%) 0.7006* C 1 s( 29.87%)p 2.35( 70.08%)d 0.00( 0.05%) 0.0000 -0.5465 0.0093 0.0014 0.7852 0.0048 0.0265 -0.0014 -0.2885 0.0177 -0.0012 0.0143 0.0010 -0.0157 0.0025 ( 50.92%) -0.7136* C 2 s( 30.52%)p 2.27( 69.43%)d 0.00( 0.05%) 0.0000 -0.5524 -0.0065 -0.0018 -0.7870 0.0159 -0.0244 -0.0011 0.2720 0.0104 -0.0010 0.0102 -0.0001 -0.0160 0.0107 34. (0.02268) BD*( 1) C 1- C 13 ( 50.62%) 0.7115* C 1 s( 25.07%)p 2.99( 74.86%)d 0.00( 0.07%) 0.0000 -0.5005 0.0143 -0.0002 -0.5833 -0.0289 0.0497 0.0003 -0.6364 -0.0099 0.0018 -0.0228 0.0019 -0.0100 -0.0082 ( 49.38%) -0.7027* C 13 s( 36.79%)p 1.72( 63.16%)d 0.00( 0.05%) 0.0000 -0.6065 -0.0081 0.0020 0.5827 -0.0282 -0.0407 -0.0007 0.5381 0.0063 0.0013 -0.0180 0.0013 -0.0138 -0.0017 35. (0.01057) BD*( 1) C 1- H 18 ( 34.80%) 0.5899* C 1 s( 22.53%)p 3.44( 77.39%)d 0.00( 0.08%) 0.0000 -0.4746 -0.0096 -0.0006 -0.1473 0.0048 0.6629 -0.0196 0.5589 0.0074 0.0123 0.0072 -0.0203 0.0126 0.0005 ( 65.20%) -0.8075* H 18 s(100.00%) -1.0000 -0.0020 36. (0.01022) BD*( 1) C 1- H 19 ( 34.82%) 0.5901* C 1 s( 22.55%)p 3.43( 77.37%)d 0.00( 0.08%) 0.0000 -0.4748 -0.0095 -0.0006 -0.1420 0.0041 -0.7454 0.0184 0.4443 0.0100 -0.0131 0.0050 0.0171 0.0158 0.0058 ( 65.18%) -0.8073* H 19 s(100.00%) -1.0000 -0.0019 37. (0.02138) BD*( 1) C 2- C 3 ( 48.75%) 0.6982* C 2 s( 34.73%)p 1.88( 65.22%)d 0.00( 0.05%) 0.0000 -0.5893 0.0039 0.0010 0.3753 -0.0038 -0.6936 -0.0191 -0.1730 0.0045 0.0137 0.0055 -0.0078 0.0095 0.0114 ( 51.25%) -0.7159* C 3 s( 35.19%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 -0.5932 0.0064 0.0018 -0.4113 -0.0219 0.6695 -0.0036 0.1716 0.0099 0.0163 0.0058 -0.0071 0.0112 0.0141 38. (0.02152) BD*( 1) C 2- C 7 ( 48.77%) 0.6983* C 2 s( 34.67%)p 1.88( 65.28%)d 0.00( 0.05%) 0.0000 -0.5888 0.0035 0.0009 0.3548 -0.0037 0.7180 0.0181 -0.1048 0.0071 -0.0137 0.0039 0.0047 0.0110 0.0125 ( 51.23%) -0.7158* C 7 s( 35.19%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 -0.5932 0.0062 0.0019 -0.3945 -0.0217 -0.6940 0.0019 0.0974 0.0105 -0.0162 0.0040 0.0034 0.0126 0.0150 39. (0.36952) BD*( 2) C 2- C 7 ( 47.50%) 0.6892* C 2 s( 0.05%)p99.99( 99.92%)d 0.56( 0.03%) 0.0000 -0.0144 0.0167 0.0006 0.3360 -0.0096 -0.0406 0.0021 0.9404 -0.0142 -0.0033 -0.0088 -0.0102 -0.0040 0.0080 ( 52.50%) -0.7246* C 7 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0066 0.0055 -0.0010 0.3354 -0.0051 -0.0529 -0.0028 0.9403 -0.0057 0.0067 0.0011 0.0197 0.0013 0.0026 40. (0.01327) BD*( 1) C 3- C 4 ( 49.58%) 0.7041* C 3 s( 35.57%)p 1.81( 64.37%)d 0.00( 0.06%) 0.0000 -0.5963 0.0106 0.0002 0.7542 0.0152 0.0047 -0.0333 -0.2711 -0.0072 -0.0034 0.0147 0.0009 -0.0168 0.0109 ( 50.42%) -0.7101* C 4 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.07%) 0.0000 -0.5932 0.0091 0.0004 -0.7571 -0.0154 -0.0435 -0.0339 0.2661 0.0042 0.0006 0.0150 -0.0005 -0.0175 0.0112 41. (0.31770) BD*( 2) C 3- C 4 ( 49.90%) 0.7064* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0030 -0.0030 0.0007 -0.3361 0.0051 0.0374 -0.0018 -0.9408 0.0089 0.0033 0.0131 0.0113 0.0058 -0.0090 ( 50.10%) -0.7078* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0007 -0.0005 0.0001 -0.3338 0.0046 0.0405 -0.0005 -0.9414 0.0117 0.0043 -0.0138 0.0101 -0.0052 0.0105 42. (0.01195) BD*( 1) C 3- H 12 ( 37.24%) 0.6102* C 3 s( 29.16%)p 2.43( 70.77%)d 0.00( 0.07%) 0.0000 -0.5398 -0.0136 -0.0016 -0.3840 0.0140 -0.7407 0.0073 0.1060 -0.0043 -0.0183 0.0041 0.0049 0.0125 0.0146 ( 62.76%) -0.7922* H 12 s(100.00%) -1.0000 -0.0018 43. (0.01430) BD*( 1) C 4- C 5 ( 49.93%) 0.7066* C 4 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 -0.5940 0.0081 0.0008 0.3870 0.0354 0.6954 -0.0010 -0.1078 -0.0126 -0.0152 0.0040 0.0037 0.0132 0.0145 ( 50.07%) -0.7076* C 5 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 -0.5935 0.0082 0.0006 -0.3518 0.0194 -0.7166 -0.0305 0.0912 -0.0082 -0.0174 0.0050 0.0045 0.0101 0.0144 44. (0.01151) BD*( 1) C 4- H 11 ( 37.25%) 0.6104* C 4 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 -0.5424 -0.0137 -0.0009 0.4042 -0.0070 -0.7147 0.0139 -0.1744 0.0031 0.0181 0.0058 -0.0080 0.0114 0.0134 ( 62.75%) -0.7921* H 11 s(100.00%) -1.0000 -0.0015 45. (0.01430) BD*( 1) C 5- C 6 ( 50.07%) 0.7076* C 5 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 0.5935 -0.0082 -0.0006 0.3715 -0.0185 -0.6938 -0.0317 -0.1620 0.0051 -0.0173 -0.0069 0.0077 -0.0086 -0.0133 ( 49.93%) -0.7066* C 6 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 0.5941 -0.0080 -0.0008 -0.4052 -0.0353 0.6700 -0.0032 0.1785 0.0123 -0.0154 -0.0057 0.0073 -0.0118 -0.0135 46. (0.31734) BD*( 2) C 5- C 6 ( 50.23%) 0.7088* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0013 -0.0002 0.0001 -0.3332 0.0047 0.0427 -0.0008 -0.9415 0.0132 0.0038 -0.0149 0.0082 -0.0057 0.0113 ( 49.77%) -0.7054* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 -0.0001 0.0000 -0.3351 0.0047 0.0469 -0.0007 -0.9407 0.0134 -0.0070 -0.0014 -0.0200 -0.0014 -0.0010 47. (0.01173) BD*( 1) C 5- H 10 ( 37.30%) 0.6107* C 5 s( 29.47%)p 2.39( 70.46%)d 0.00( 0.07%) 0.0000 -0.5427 -0.0132 -0.0010 0.7909 -0.0145 0.0251 -0.0005 -0.2795 0.0051 -0.0013 0.0154 0.0003 -0.0196 0.0107 ( 62.70%) -0.7918* H 10 s(100.00%) -1.0000 -0.0016 48. (0.01330) BD*( 1) C 6- C 7 ( 50.43%) 0.7101* C 6 s( 35.20%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 0.5932 -0.0091 -0.0004 0.7574 0.0164 0.0045 -0.0329 -0.2689 -0.0077 0.0031 -0.0148 -0.0007 0.0173 -0.0113 ( 49.57%) -0.7041* C 7 s( 35.57%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5963 -0.0108 -0.0003 -0.7532 -0.0145 -0.0433 -0.0342 0.2703 0.0038 -0.0010 -0.0150 0.0007 0.0170 -0.0107 49. (0.01151) BD*( 1) C 6- H 9 ( 37.25%) 0.6103* C 6 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 -0.5424 -0.0138 -0.0009 0.3842 -0.0066 0.7395 -0.0143 -0.1007 0.0016 -0.0179 0.0038 0.0044 0.0130 0.0145 ( 62.75%) -0.7921* H 9 s(100.00%) -1.0000 -0.0015 50. (0.01193) BD*( 1) C 7- H 8 ( 37.22%) 0.6101* C 7 s( 29.15%)p 2.43( 70.77%)d 0.00( 0.07%) 0.0000 -0.5398 -0.0135 -0.0017 -0.4036 0.0142 0.7155 -0.0062 0.1806 -0.0047 0.0184 0.0061 -0.0085 0.0108 0.0134 ( 62.78%) -0.7923* H 8 s(100.00%) -1.0000 -0.0018 51. (0.00835) BD*( 1) C 13- N 14 ( 61.83%) 0.7863* C 13 s( 31.62%)p 2.16( 68.25%)d 0.00( 0.13%) 0.0000 0.5599 -0.0526 -0.0008 -0.1657 0.0062 -0.0684 -0.0053 0.8038 0.0652 0.0011 -0.0123 -0.0050 0.0007 0.0334 ( 38.17%) -0.6179* N 14 s( 41.00%)p 1.44( 58.87%)d 0.00( 0.14%) 0.0000 0.6401 -0.0126 -0.0007 0.1530 0.0089 0.0613 0.0013 -0.7491 -0.0153 0.0010 -0.0107 -0.0054 0.0052 0.0347 52. (0.08172) BD*( 2) C 13- N 14 ( 71.25%) 0.8441* C 13 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0005 -0.0002 0.0000 -0.0066 0.0000 0.9951 -0.0052 0.0829 -0.0002 -0.0119 -0.0014 0.0509 0.0044 0.0073 ( 28.75%) -0.5362* N 14 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0007 0.0000 0.0000 -0.0070 0.0001 0.9963 -0.0088 0.0807 -0.0007 0.0050 0.0006 -0.0269 -0.0023 -0.0038 53. (0.01222) BD*( 1) C 13- H 17 ( 35.87%) 0.5989* C 13 s( 31.70%)p 2.15( 68.21%)d 0.00( 0.09%) 0.0000 -0.5626 -0.0223 -0.0024 -0.7938 0.0298 -0.0237 0.0007 0.2248 -0.0062 -0.0011 0.0098 0.0004 -0.0248 0.0120 ( 64.13%) -0.8008* H 17 s(100.00%) -1.0000 -0.0026 54. (0.00915) BD*( 1) N 14- H 15 ( 25.76%) 0.5076* N 14 s( 29.47%)p 2.39( 70.45%)d 0.00( 0.08%) 0.0000 -0.5428 -0.0055 -0.0007 -0.6021 0.0169 0.0434 0.0012 -0.5827 -0.0138 0.0015 -0.0218 0.0020 -0.0185 -0.0048 ( 74.24%) -0.8616* H 15 s(100.00%) -1.0000 0.0046 55. (0.01777) BD*( 1) N 14- H 16 ( 26.05%) 0.5104* N 14 s( 29.43%)p 2.40( 70.49%)d 0.00( 0.09%) 0.0000 -0.5424 -0.0065 -0.0001 0.7828 -0.0113 0.0303 0.0019 -0.3007 -0.0244 -0.0013 0.0112 0.0012 -0.0265 0.0076 ( 73.95%) -0.8599* H 16 s(100.00%) -1.0000 -0.0087 56. (0.00415) RY ( 1) C 1 s( 0.00%)p 1.00( 94.64%)d 0.06( 5.36%) 0.0000 0.0003 0.0006 0.0000 -0.0002 0.0110 -0.0331 -0.9707 -0.0026 -0.0545 0.1872 0.0126 -0.1337 -0.0151 -0.0162 57. (0.00263) RY ( 2) C 1 s( 0.71%)p99.99( 94.36%)d 6.91( 4.93%) 0.0000 -0.0138 0.0806 -0.0210 -0.0009 0.7046 0.0004 0.0456 -0.0108 -0.6671 0.0014 0.0523 0.0043 0.1638 -0.1402 58. (0.00057) RY ( 3) C 1 s( 21.51%)p 0.31( 6.61%)d 3.34( 71.88%) 0.0000 -0.0024 0.4608 -0.0525 0.0163 -0.0897 -0.0019 0.0111 0.0312 -0.2381 0.0344 -0.7173 -0.0139 -0.3063 0.3302 59. (0.00030) RY ( 4) C 1 s( 2.56%)p35.12( 89.81%)d 2.98( 7.63%) 0.0000 0.0037 0.1409 -0.0756 -0.0270 0.6866 0.0017 -0.0298 -0.0137 0.6518 0.0112 -0.0377 0.0212 -0.2064 0.1781 60. (0.00018) RY ( 5) C 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0001 0.0044 -0.0018 -0.0009 0.0206 -0.0119 0.0081 -0.0014 0.0192 -0.5544 -0.0371 -0.8202 -0.0717 -0.1111 61. (0.00005) RY ( 6) C 1 s( 59.93%)p 0.03( 1.83%)d 0.64( 38.24%) 62. (0.00002) RY ( 7) C 1 s( 83.21%)p 0.03( 2.19%)d 0.18( 14.60%) 63. (0.00001) RY ( 8) C 1 s( 8.10%)p 0.47( 3.80%)d10.88( 88.10%) 64. (0.00000) RY ( 9) C 1 s( 3.90%)p 1.25( 4.87%)d23.41( 91.24%) 65. (0.00000) RY (10) C 1 s( 20.05%)p 0.10( 2.07%)d 3.88( 77.87%) 66. (0.00496) RY ( 1) C 2 s( 0.54%)p99.99( 92.77%)d12.30( 6.69%) 0.0000 0.0028 0.0737 0.0013 0.0210 0.9561 0.0003 0.0062 -0.0003 -0.1147 -0.0148 0.1180 0.0164 -0.2282 -0.0190 67. (0.00371) RY ( 2) C 2 s( 0.01%)p 1.00( 95.04%)d 0.05( 4.95%) 0.0000 -0.0006 0.0079 0.0003 -0.0006 -0.0023 -0.0208 0.9737 -0.0026 0.0431 0.1961 0.0128 -0.1027 -0.0152 -0.0104 68. (0.00289) RY ( 3) C 2 s( 13.41%)p 6.23( 83.50%)d 0.23( 3.08%) 0.0000 -0.0117 0.3660 0.0050 -0.0142 -0.1532 0.0014 0.0369 -0.0189 -0.8998 -0.0040 -0.1008 -0.0024 -0.1292 0.0629 69. (0.00073) RY ( 4) C 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.89%) 0.0000 0.0004 0.0030 0.0029 -0.0034 0.0020 0.0027 -0.0293 -0.0097 0.0083 -0.3500 -0.0228 -0.9322 -0.0463 -0.0693 70. (0.00048) RY ( 5) C 2 s( 79.53%)p 0.11( 9.04%)d 0.14( 11.44%) 0.0000 0.0039 0.8865 -0.0964 -0.0107 -0.0190 -0.0001 -0.0174 -0.0031 0.2993 -0.0188 0.2193 0.0116 0.1844 -0.1782 71. (0.00019) RY ( 6) C 2 s( 0.01%)p99.99( 4.91%)d99.99( 95.07%) 0.0000 0.0000 0.0108 -0.0004 -0.0001 0.0004 0.0266 -0.2198 0.0016 -0.0102 0.9130 0.0567 -0.3322 -0.0463 -0.0379 72. (0.00012) RY ( 7) C 2 s( 8.68%)p 0.84( 7.30%)d 9.68( 84.02%) 0.0000 0.0056 0.2673 0.1237 -0.0009 0.0167 0.0006 -0.0142 -0.0122 0.2691 0.0357 -0.6625 -0.0129 -0.3675 0.5145 73. (0.00007) RY ( 8) C 2 s( 62.53%)p 0.04( 2.76%)d 0.56( 34.71%) 74. (0.00003) RY ( 9) C 2 s( 33.22%)p 0.14( 4.52%)d 1.87( 62.26%) 75. (0.00001) RY (10) C 2 s( 2.10%)p 0.09( 0.19%)d46.51( 97.71%) 76. (0.00473) RY ( 1) C 3 s( 0.05%)p99.99( 93.16%)d99.99( 6.79%) 0.0000 0.0115 0.0197 -0.0013 -0.0154 -0.5224 -0.0269 -0.8004 0.0043 0.1302 0.2032 0.0413 -0.0675 -0.1380 -0.0359 77. (0.00217) RY ( 2) C 3 s( 0.46%)p99.99( 96.91%)d 5.68( 2.63%) 0.0000 -0.0122 0.0618 -0.0256 0.0238 -0.7717 -0.0158 0.5429 -0.0116 0.2791 -0.1059 0.0621 0.0254 -0.1017 -0.0147 78. (0.00064) RY ( 3) C 3 s( 0.97%)p 8.48( 8.24%)d93.45( 90.79%) 0.0000 0.0011 0.0978 -0.0122 0.0021 0.1194 -0.0021 -0.0254 0.0111 0.2595 -0.1600 0.6381 -0.4386 0.2471 -0.4709 79. (0.00044) RY ( 4) C 3 s( 0.68%)p99.99( 83.49%)d23.16( 15.83%) 0.0000 -0.0003 0.0653 -0.0506 -0.0037 -0.2719 0.0023 0.0260 -0.0003 -0.8719 -0.0136 0.2999 0.1355 0.1184 -0.1892 80. (0.00015) RY ( 5) C 3 s( 93.05%)p 0.01( 0.97%)d 0.06( 5.98%) 0.0000 0.0065 0.9270 -0.2668 -0.0170 0.0852 -0.0077 -0.0455 0.0005 0.0041 -0.1228 -0.0170 0.0204 -0.1495 0.1470 81. (0.00009) RY ( 6) C 3 s( 4.79%)p 0.47( 2.27%)d19.39( 92.94%) 82. (0.00004) RY ( 7) C 3 s( 89.59%)p 0.01( 0.62%)d 0.11( 9.79%) 83. (0.00001) RY ( 8) C 3 s( 8.36%)p 0.71( 5.94%)d10.26( 85.70%) 84. (0.00000) RY ( 9) C 3 s( 0.33%)p24.05( 7.84%)d99.99( 91.83%) 85. (0.00000) RY (10) C 3 s( 1.78%)p 0.41( 0.74%)d54.62( 97.48%) 86. (0.00480) RY ( 1) C 4 s( 0.12%)p99.99( 92.85%)d60.26( 7.04%) 0.0000 -0.0139 0.0280 -0.0138 -0.0180 -0.4296 0.0281 0.8409 0.0074 0.1886 0.2209 -0.0142 -0.0849 0.1164 0.0250 87. (0.00248) RY ( 2) C 4 s( 0.18%)p99.99( 98.80%)d 5.73( 1.02%) 0.0000 -0.0009 0.0422 -0.0023 0.0335 -0.8159 0.0220 -0.4887 -0.0112 0.2859 -0.0253 -0.0264 0.0068 0.0937 0.0075 88. (0.00061) RY ( 3) C 4 s( 0.16%)p49.49( 7.95%)d99.99( 91.89%) 0.0000 0.0002 0.0392 -0.0082 -0.0021 0.1049 -0.0008 -0.0069 -0.0064 0.2615 0.1139 0.6683 0.4410 0.2830 -0.4299 89. (0.00036) RY ( 4) C 4 s( 0.49%)p99.99( 80.87%)d37.68( 18.64%) 0.0000 0.0003 0.0689 -0.0141 0.0031 0.3131 -0.0018 -0.0281 0.0073 0.8425 -0.1443 -0.0655 -0.3980 -0.0516 0.0133 90. (0.00015) RY ( 5) C 4 s( 81.02%)p 0.01( 0.47%)d 0.23( 18.50%) 0.0000 0.0041 0.8773 -0.2015 0.0180 -0.0214 -0.0090 -0.0098 -0.0071 -0.0610 0.1321 0.1389 -0.0060 -0.3835 0.0340 91. (0.00011) RY ( 6) C 4 s( 16.93%)p 0.07( 1.26%)d 4.83( 81.81%) 0.0000 0.0028 0.4006 -0.0939 -0.0189 0.0825 -0.0209 0.0447 0.0057 -0.0545 -0.4019 -0.2506 0.1136 0.7494 0.1385 92. (0.00004) RY ( 7) C 4 s( 97.48%)p 0.00( 0.04%)d 0.03( 2.47%) 93. (0.00000) RY ( 8) C 4 s( 0.54%)p12.73( 6.81%)d99.99( 92.65%) 94. (0.00000) RY ( 9) C 4 s( 0.97%)p 8.00( 7.79%)d93.72( 91.24%) 95. (0.00000) RY (10) C 4 s( 2.17%)p 1.54( 3.35%)d43.59( 94.49%) 96. (0.00461) RY ( 1) C 5 s( 0.21%)p99.99( 92.25%)d36.00( 7.54%) 0.0000 -0.0134 0.0406 -0.0162 -0.0316 -0.9047 -0.0010 -0.0284 0.0110 0.3195 -0.0121 0.1003 0.0147 -0.2548 -0.0036 97. (0.00222) RY ( 2) C 5 s( 0.00%)p 1.00( 98.92%)d 0.01( 1.08%) 0.0000 0.0000 0.0003 0.0001 -0.0005 0.0134 0.0411 -0.9924 0.0023 -0.0505 0.0995 0.0054 -0.0282 -0.0042 -0.0024 98. (0.00061) RY ( 3) C 5 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 0.0000 0.0000 0.0029 -0.0007 -0.0029 0.0311 0.0007 -0.0106 -0.0084 0.0864 -0.3345 0.0206 -0.9318 -0.0287 -0.0995 99. (0.00036) RY ( 4) C 5 s( 0.05%)p99.99( 88.59%)d99.99( 11.36%) 0.0000 0.0002 0.0227 -0.0046 0.0031 0.3150 -0.0004 -0.0402 0.0073 0.8860 0.0227 0.2524 0.1047 0.1076 -0.1637 100. (0.00012) RY ( 5) C 5 s( 0.01%)p 1.00( 1.14%)d86.83( 98.85%) 0.0000 0.0000 0.0077 -0.0030 0.0006 -0.0014 -0.0304 0.1021 -0.0016 0.0049 0.9348 0.0523 -0.3308 -0.0412 -0.0286 101. (0.00011) RY ( 6) C 5 s( 97.65%)p 0.00( 0.11%)d 0.02( 2.25%) 0.0000 0.0056 0.9225 -0.3541 0.0174 0.0139 0.0008 0.0008 -0.0062 -0.0233 -0.0060 0.0163 -0.0113 0.0925 0.1160 102. (0.00004) RY ( 7) C 5 s( 98.79%)p 0.00( 0.02%)d 0.01( 1.19%) 103. (0.00000) RY ( 8) C 5 s( 0.42%)p18.08( 7.54%)d99.99( 92.05%) 104. (0.00000) RY ( 9) C 5 s( 1.08%)p 6.15( 6.65%)d85.33( 92.27%) 105. (0.00000) RY (10) C 5 s( 1.86%)p 2.20( 4.10%)d50.45( 94.04%) 106. (0.00481) RY ( 1) C 6 s( 0.11%)p99.99( 92.87%)d61.48( 7.02%) 0.0000 -0.0139 0.0276 -0.0137 -0.0173 -0.4035 -0.0291 -0.8688 0.0047 0.0993 -0.2112 -0.0382 0.0656 0.1355 0.0382 107. (0.00249) RY ( 2) C 6 s( 0.19%)p99.99( 98.79%)d 5.37( 1.02%) 0.0000 -0.0009 0.0436 -0.0021 0.0343 -0.8291 -0.0199 0.4313 -0.0128 0.3357 0.0319 -0.0238 -0.0175 0.0912 0.0060 108. (0.00059) RY ( 3) C 6 s( 0.13%)p 9.79( 1.23%)d99.99( 98.65%) 0.0000 0.0002 0.0347 -0.0072 0.0038 0.0450 0.0004 -0.0069 0.0102 0.1004 -0.1935 0.6646 -0.4346 0.2473 -0.5073 109. (0.00038) RY ( 4) C 6 s( 0.64%)p99.99( 87.60%)d18.33( 11.76%) 0.0000 0.0003 0.0787 -0.0150 0.0024 0.3291 0.0015 -0.0533 0.0056 0.8745 0.1136 0.0629 0.3161 0.0254 -0.0106 110. (0.00015) RY ( 5) C 6 s( 81.67%)p 0.01( 0.53%)d 0.22( 17.80%) 0.0000 0.0041 0.8816 -0.1989 0.0175 -0.0215 0.0104 0.0145 -0.0062 -0.0642 -0.1605 0.1134 0.0399 -0.3686 0.0441 111. (0.00011) RY ( 6) C 6 s( 16.17%)p 0.08( 1.27%)d 5.11( 82.57%) 0.0000 0.0028 0.3918 -0.0902 -0.0197 0.0843 0.0195 -0.0366 0.0078 -0.0581 0.4658 -0.2052 -0.2152 0.7129 0.1100 112. (0.00004) RY ( 7) C 6 s( 97.47%)p 0.00( 0.04%)d 0.03( 2.48%) 113. (0.00000) RY ( 8) C 6 s( 0.51%)p13.21( 6.77%)d99.99( 92.72%) 114. (0.00000) RY ( 9) C 6 s( 0.71%)p12.29( 8.73%)d99.99( 90.56%) 115. (0.00000) RY (10) C 6 s( 2.46%)p 0.96( 2.36%)d38.67( 95.18%) 116. (0.00470) RY ( 1) C 7 s( 0.06%)p99.99( 93.12%)d99.99( 6.82%) 0.0000 0.0114 0.0215 -0.0016 -0.0158 -0.5429 0.0257 0.7680 0.0076 0.2137 -0.2136 0.0167 0.0864 -0.1200 -0.0216 117. (0.00218) RY ( 2) C 7 s( 0.52%)p99.99( 96.86%)d 5.07( 2.62%) 0.0000 -0.0124 0.0658 -0.0263 0.0225 -0.7558 0.0177 -0.5893 -0.0123 0.2216 0.0941 0.0713 -0.0105 -0.1091 -0.0166 118. (0.00070) RY ( 3) C 7 s( 0.69%)p28.74( 19.77%)d99.99( 79.55%) 0.0000 0.0014 0.0828 -0.0040 -0.0039 0.1654 0.0023 -0.0078 -0.0073 0.4125 0.1147 0.5742 0.5178 0.2620 -0.3403 119. (0.00042) RY ( 4) C 7 s( 1.60%)p44.72( 71.60%)d16.74( 26.80%) 0.0000 -0.0003 0.1133 -0.0563 -0.0059 -0.2474 -0.0014 0.0573 -0.0044 -0.8071 0.0051 0.4088 -0.0113 0.1596 -0.2744 120. (0.00015) RY ( 5) C 7 s( 92.48%)p 0.01( 1.22%)d 0.07( 6.30%) 0.0000 0.0065 0.9257 -0.2607 -0.0171 0.0932 0.0069 0.0476 0.0011 0.0298 0.1225 -0.0252 -0.0250 -0.1562 0.1494 121. (0.00009) RY ( 6) C 7 s( 4.56%)p 0.49( 2.25%)d20.46( 93.20%) 122. (0.00004) RY ( 7) C 7 s( 90.07%)p 0.01( 0.65%)d 0.10( 9.27%) 123. (0.00001) RY ( 8) C 7 s( 7.79%)p 0.77( 5.97%)d11.08( 86.24%) 124. (0.00000) RY ( 9) C 7 s( 0.69%)p10.15( 7.00%)d99.99( 92.31%) 125. (0.00000) RY (10) C 7 s( 1.62%)p 1.08( 1.74%)d59.79( 96.64%) 126. (0.00087) RY ( 1) H 8 s(100.00%) -0.0018 1.0000 127. (0.00075) RY ( 1) H 9 s(100.00%) -0.0015 1.0000 128. (0.00073) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 129. (0.00075) RY ( 1) H 11 s(100.00%) -0.0015 1.0000 130. (0.00086) RY ( 1) H 12 s(100.00%) -0.0018 1.0000 131. (0.00498) RY ( 1) C 13 s( 2.58%)p32.28( 83.41%)d 5.42( 14.01%) 0.0000 0.0111 0.1604 0.0006 -0.0503 -0.8939 -0.0018 0.0093 0.0182 -0.1790 0.0240 -0.2735 0.0155 0.1418 -0.2105 132. (0.00273) RY ( 2) C 13 s( 11.75%)p 7.43( 87.26%)d 0.08( 0.99%) 0.0000 0.0379 0.3350 0.0618 0.0004 0.2323 -0.0059 0.0722 0.0706 -0.8991 -0.0049 0.0650 0.0182 -0.0360 -0.0632 133. (0.00152) RY ( 3) C 13 s( 0.00%)p 1.00( 33.90%)d 1.95( 66.10%) 0.0000 0.0002 0.0008 0.0013 -0.0002 -0.0017 0.0419 0.5792 0.0039 0.0416 -0.1733 -0.0067 -0.7836 -0.0634 -0.1134 134. (0.00061) RY ( 4) C 13 s( 49.52%)p 0.21( 10.50%)d 0.81( 39.98%) 0.0000 -0.0038 0.6876 -0.1496 -0.0137 0.0712 -0.0034 -0.0241 0.0408 0.3122 -0.0304 0.4122 0.0358 0.2785 -0.3875 135. (0.00030) RY ( 5) C 13 s( 46.12%)p 0.02( 1.07%)d 1.15( 52.81%) 0.0000 0.0021 0.5008 -0.4587 -0.0022 -0.0195 0.0012 -0.0260 -0.0055 0.0980 0.0224 -0.3144 -0.0693 -0.3402 0.5552 136. (0.00006) RY ( 6) C 13 s( 0.26%)p99.99( 64.55%)d99.99( 35.19%) 137. (0.00003) RY ( 7) C 13 s( 55.63%)p 0.08( 4.55%)d 0.72( 39.82%) 138. (0.00000) RY ( 8) C 13 s( 0.11%)p14.73( 1.60%)d99.99( 98.29%) 139. (0.00000) RY ( 9) C 13 s( 25.22%)p 0.01( 0.22%)d 2.96( 74.56%) 140. (0.00000) RY (10) C 13 s( 8.69%)p 1.57( 13.61%)d 8.94( 77.70%) 141. (0.00290) RY ( 1) N 14 s( 0.02%)p99.99( 89.25%)d99.99( 10.73%) 0.0000 -0.0040 0.0119 -0.0056 0.0271 0.9283 -0.0005 -0.0105 0.0082 0.1729 0.0250 -0.2922 0.0105 0.0718 -0.1264 142. (0.00041) RY ( 2) N 14 s( 5.70%)p15.34( 87.48%)d 1.20( 6.82%) 0.0000 -0.0081 0.2308 0.0608 0.0136 -0.2171 0.0033 -0.0763 -0.0384 0.9056 0.0027 -0.0123 0.0218 0.1355 -0.2218 143. (0.00024) RY ( 3) N 14 s( 0.00%)p 1.00( 89.49%)d 0.12( 10.50%) 0.0000 0.0000 0.0057 -0.0019 0.0002 -0.0051 -0.0002 0.9428 0.0001 0.0781 -0.0432 -0.0066 -0.3168 -0.0289 -0.0438 144. (0.00009) RY ( 4) N 14 s( 74.13%)p 0.02( 1.31%)d 0.33( 24.56%) 145. (0.00001) RY ( 5) N 14 s( 22.85%)p 0.29( 6.56%)d 3.09( 70.59%) 146. (0.00001) RY ( 6) N 14 s( 11.18%)p 1.03( 11.50%)d 6.91( 77.31%) 147. (0.00001) RY ( 7) N 14 s( 1.13%)p 5.58( 6.30%)d82.00( 92.57%) 148. (0.00000) RY ( 8) N 14 s( 0.18%)p24.49( 4.50%)d99.99( 95.32%) 149. (0.00000) RY ( 9) N 14 s( 45.97%)p 0.05( 2.10%)d 1.13( 51.93%) 150. (0.00000) RY (10) N 14 s( 38.95%)p 0.05( 1.78%)d 1.52( 59.28%) 151. (0.00101) RY ( 1) H 15 s(100.00%) 0.0046 1.0000 152. (0.00183) RY ( 1) H 16 s(100.00%) -0.0087 1.0000 153. (0.00076) RY ( 1) H 17 s(100.00%) -0.0026 1.0000 154. (0.00093) RY ( 1) H 18 s(100.00%) -0.0020 1.0000 155. (0.00091) RY ( 1) H 19 s(100.00%) -0.0019 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 =============================================================================== 11. BD ( 1) C 1- C 13 45.4 355.6 43.6 355.3 1.8 132.8 176.0 1.8 12. BD ( 1) C 1- H 18 130.0 285.0 129.5 283.8 1.0 -- -- -- 14. BD ( 1) C 2- C 3 77.6 120.0 77.8 118.4 1.5 102.4 301.1 1.1 15. BD ( 1) C 2- C 7 82.7 242.1 82.8 243.7 1.6 97.1 60.9 1.2 16. BD ( 2) C 2- C 7 82.7 242.1 159.8 175.0 89.2 160.3 168.2 88.5 17. BD ( 1) C 3- C 4 70.4 181.9 70.2 180.2 1.5 109.3 3.5 1.6 18. BD ( 2) C 3- C 4 70.4 181.9 19.1 352.8 89.3 20.3 352.5 89.5 20. BD ( 1) C 4- C 5 82.9 242.4 82.3 240.7 1.7 96.5 64.0 1.7 22. BD ( 1) C 5- C 6 102.2 299.7 101.6 298.0 1.7 77.1 121.3 1.8 23. BD ( 2) C 5- C 6 102.2 299.7 161.0 173.8 89.2 160.0 169.9 89.2 25. BD ( 1) C 6- C 7 109.6 1.8 109.6 0.1 1.6 70.3 183.4 1.5 29. BD ( 2) C 13- N 14 12.0 203.1 83.2 90.7 87.9 95.1 270.5 89.6 32. BD ( 1) N 14- H 16 70.4 182.1 69.4 182.2 1.0 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 10. BD ( 1) C 1- C 2 34. BD*( 1) C 1- C 13 0.55 0.94 0.020 10. BD ( 1) C 1- C 2 35. BD*( 1) C 1- H 18 0.70 0.99 0.023 10. BD ( 1) C 1- C 2 36. BD*( 1) C 1- H 19 0.69 0.99 0.023 10. BD ( 1) C 1- C 2 37. BD*( 1) C 2- C 3 1.18 1.13 0.033 10. BD ( 1) C 1- C 2 38. BD*( 1) C 2- C 7 1.17 1.13 0.032 10. BD ( 1) C 1- C 2 40. BD*( 1) C 3- C 4 1.74 1.14 0.040 10. BD ( 1) C 1- C 2 48. BD*( 1) C 6- C 7 1.74 1.14 0.040 10. BD ( 1) C 1- C 2 53. BD*( 1) C 13- H 17 1.68 1.00 0.037 10. BD ( 1) C 1- C 2 76. RY ( 1) C 3 1.27 1.82 0.043 10. BD ( 1) C 1- C 2 116. RY ( 1) C 7 1.25 1.82 0.043 10. BD ( 1) C 1- C 2 132. RY ( 2) C 13 0.76 1.15 0.027 11. BD ( 1) C 1- C 13 33. BD*( 1) C 1- C 2 0.53 1.02 0.021 11. BD ( 1) C 1- C 13 39. BD*( 2) C 2- C 7 1.98 0.65 0.032 11. BD ( 1) C 1- C 13 54. BD*( 1) N 14- H 15 2.91 1.05 0.049 11. BD ( 1) C 1- C 13 68. RY ( 3) C 2 1.20 1.48 0.038 11. BD ( 1) C 1- C 13 141. RY ( 1) N 14 1.55 2.07 0.051 12. BD ( 1) C 1- H 18 37. BD*( 1) C 2- C 3 2.59 1.07 0.047 12. BD ( 1) C 1- H 18 39. BD*( 2) C 2- C 7 1.11 0.52 0.021 12. BD ( 1) C 1- H 18 51. BD*( 1) C 13- N 14 1.85 1.03 0.039 12. BD ( 1) C 1- H 18 52. BD*( 2) C 13- N 14 8.05 0.44 0.053 12. BD ( 1) C 1- H 18 67. RY ( 2) C 2 0.74 1.53 0.030 12. BD ( 1) C 1- H 18 133. RY ( 3) C 13 0.56 1.96 0.030 13. BD ( 1) C 1- H 19 38. BD*( 1) C 2- C 7 2.75 1.06 0.048 13. BD ( 1) C 1- H 19 39. BD*( 2) C 2- C 7 1.09 0.52 0.021 13. BD ( 1) C 1- H 19 51. BD*( 1) C 13- N 14 1.87 1.03 0.039 13. BD ( 1) C 1- H 19 52. BD*( 2) C 13- N 14 7.99 0.44 0.053 13. BD ( 1) C 1- H 19 67. RY ( 2) C 2 0.76 1.53 0.031 13. BD ( 1) C 1- H 19 133. RY ( 3) C 13 0.56 1.96 0.030 14. BD ( 1) C 2- C 3 33. BD*( 1) C 1- C 2 1.13 0.99 0.030 14. BD ( 1) C 2- C 3 35. BD*( 1) C 1- H 18 0.58 1.01 0.022 14. BD ( 1) C 2- C 3 38. BD*( 1) C 2- C 7 2.40 1.16 0.047 14. BD ( 1) C 2- C 3 40. BD*( 1) C 3- C 4 1.68 1.17 0.040 14. BD ( 1) C 2- C 3 42. BD*( 1) C 3- H 12 1.05 1.07 0.030 14. BD ( 1) C 2- C 3 44. BD*( 1) C 4- H 11 1.65 1.08 0.038 14. BD ( 1) C 2- C 3 50. BD*( 1) C 7- H 8 1.78 1.07 0.039 14. BD ( 1) C 2- C 3 56. RY ( 1) C 1 1.28 1.54 0.040 14. BD ( 1) C 2- C 3 86. RY ( 1) C 4 1.16 1.85 0.041 14. BD ( 1) C 2- C 3 87. RY ( 2) C 4 0.92 1.31 0.031 14. BD ( 1) C 2- C 3 116. RY ( 1) C 7 0.68 1.85 0.032 15. BD ( 1) C 2- C 7 33. BD*( 1) C 1- C 2 1.12 0.99 0.030 15. BD ( 1) C 2- C 7 36. BD*( 1) C 1- H 19 0.61 1.01 0.022 15. BD ( 1) C 2- C 7 37. BD*( 1) C 2- C 3 2.39 1.16 0.047 15. BD ( 1) C 2- C 7 42. BD*( 1) C 3- H 12 1.77 1.07 0.039 15. BD ( 1) C 2- C 7 48. BD*( 1) C 6- C 7 1.68 1.17 0.040 15. BD ( 1) C 2- C 7 49. BD*( 1) C 6- H 9 1.65 1.08 0.038 15. BD ( 1) C 2- C 7 50. BD*( 1) C 7- H 8 1.05 1.07 0.030 15. BD ( 1) C 2- C 7 56. RY ( 1) C 1 1.30 1.54 0.040 15. BD ( 1) C 2- C 7 76. RY ( 1) C 3 0.68 1.85 0.032 15. BD ( 1) C 2- C 7 106. RY ( 1) C 6 1.17 1.85 0.041 15. BD ( 1) C 2- C 7 107. RY ( 2) C 6 0.92 1.31 0.031 16. BD ( 2) C 2- C 7 34. BD*( 1) C 1- C 13 4.89 0.64 0.050 16. BD ( 2) C 2- C 7 35. BD*( 1) C 1- H 18 0.75 0.68 0.020 16. BD ( 2) C 2- C 7 36. BD*( 1) C 1- H 19 1.11 0.68 0.025 16. BD ( 2) C 2- C 7 41. BD*( 2) C 3- C 4 19.97 0.29 0.068 16. BD ( 2) C 2- C 7 46. BD*( 2) C 5- C 6 18.66 0.29 0.066 16. BD ( 2) C 2- C 7 55. BD*( 1) N 14- H 16 0.98 0.67 0.023 16. BD ( 2) C 2- C 7 78. RY ( 3) C 3 0.79 2.08 0.036 16. BD ( 2) C 2- C 7 79. RY ( 4) C 3 0.82 1.05 0.026 16. BD ( 2) C 2- C 7 108. RY ( 3) C 6 0.53 2.18 0.030 16. BD ( 2) C 2- C 7 109. RY ( 4) C 6 1.21 0.99 0.031 17. BD ( 1) C 3- C 4 33. BD*( 1) C 1- C 2 2.98 0.98 0.048 17. BD ( 1) C 3- C 4 37. BD*( 1) C 2- C 3 1.85 1.15 0.041 17. BD ( 1) C 3- C 4 42. BD*( 1) C 3- H 12 1.09 1.07 0.030 17. BD ( 1) C 3- C 4 43. BD*( 1) C 4- C 5 1.50 1.17 0.037 17. BD ( 1) C 3- C 4 44. BD*( 1) C 4- H 11 0.99 1.07 0.029 17. BD ( 1) C 3- C 4 47. BD*( 1) C 5- H 10 1.83 1.07 0.040 17. BD ( 1) C 3- C 4 66. RY ( 1) C 2 1.36 1.88 0.045 17. BD ( 1) C 3- C 4 67. RY ( 2) C 2 1.12 1.62 0.038 17. BD ( 1) C 3- C 4 96. RY ( 1) C 5 0.94 1.86 0.037 17. BD ( 1) C 3- C 4 97. RY ( 2) C 5 0.86 1.30 0.030 18. BD ( 2) C 3- C 4 39. BD*( 2) C 2- C 7 21.02 0.27 0.068 18. BD ( 2) C 3- C 4 46. BD*( 2) C 5- C 6 20.24 0.28 0.068 18. BD ( 2) C 3- C 4 89. RY ( 4) C 4 0.51 1.07 0.021 18. BD ( 2) C 3- C 4 99. RY ( 4) C 5 1.68 0.97 0.036 19. BD ( 1) C 3- H 12 37. BD*( 1) C 2- C 3 0.53 1.05 0.021 19. BD ( 1) C 3- H 12 38. BD*( 1) C 2- C 7 3.61 1.05 0.055 19. BD ( 1) C 3- H 12 40. BD*( 1) C 3- C 4 0.54 1.07 0.021 19. BD ( 1) C 3- H 12 43. BD*( 1) C 4- C 5 3.01 1.07 0.051 19. BD ( 1) C 3- H 12 66. RY ( 1) C 2 1.18 1.78 0.041 19. BD ( 1) C 3- H 12 86. RY ( 1) C 4 0.98 1.75 0.037 20. BD ( 1) C 4- C 5 40. BD*( 1) C 3- C 4 1.50 1.17 0.037 20. BD ( 1) C 4- C 5 42. BD*( 1) C 3- H 12 1.91 1.06 0.040 20. BD ( 1) C 4- C 5 44. BD*( 1) C 4- H 11 1.03 1.07 0.030 20. BD ( 1) C 4- C 5 45. BD*( 1) C 5- C 6 1.45 1.17 0.037 20. BD ( 1) C 4- C 5 47. BD*( 1) C 5- H 10 1.00 1.07 0.029 20. BD ( 1) C 4- C 5 49. BD*( 1) C 6- H 9 1.88 1.07 0.040 20. BD ( 1) C 4- C 5 76. RY ( 1) C 3 0.84 1.84 0.035 20. BD ( 1) C 4- C 5 77. RY ( 2) C 3 1.03 1.36 0.033 20. BD ( 1) C 4- C 5 106. RY ( 1) C 6 0.91 1.85 0.037 20. BD ( 1) C 4- C 5 107. RY ( 2) C 6 0.98 1.30 0.032 21. BD ( 1) C 4- H 11 37. BD*( 1) C 2- C 3 3.31 1.05 0.053 21. BD ( 1) C 4- H 11 45. BD*( 1) C 5- C 6 3.09 1.06 0.051 21. BD ( 1) C 4- H 11 76. RY ( 1) C 3 0.83 1.74 0.034 21. BD ( 1) C 4- H 11 96. RY ( 1) C 5 0.92 1.75 0.036 22. BD ( 1) C 5- C 6 43. BD*( 1) C 4- C 5 1.45 1.17 0.037 22. BD ( 1) C 5- C 6 44. BD*( 1) C 4- H 11 1.88 1.07 0.040 22. BD ( 1) C 5- C 6 47. BD*( 1) C 5- H 10 1.00 1.07 0.029 22. BD ( 1) C 5- C 6 48. BD*( 1) C 6- C 7 1.50 1.17 0.037 22. BD ( 1) C 5- C 6 49. BD*( 1) C 6- H 9 1.03 1.07 0.030 22. BD ( 1) C 5- C 6 50. BD*( 1) C 7- H 8 1.91 1.06 0.040 22. BD ( 1) C 5- C 6 86. RY ( 1) C 4 0.91 1.85 0.037 22. BD ( 1) C 5- C 6 87. RY ( 2) C 4 0.97 1.30 0.032 22. BD ( 1) C 5- C 6 116. RY ( 1) C 7 0.84 1.84 0.035 22. BD ( 1) C 5- C 6 117. RY ( 2) C 7 1.03 1.37 0.033 23. BD ( 2) C 5- C 6 39. BD*( 2) C 2- C 7 22.20 0.27 0.069 23. BD ( 2) C 5- C 6 41. BD*( 2) C 3- C 4 20.50 0.28 0.067 23. BD ( 2) C 5- C 6 89. RY ( 4) C 4 1.89 1.07 0.040 23. BD ( 2) C 5- C 6 119. RY ( 4) C 7 1.91 1.20 0.043 24. BD ( 1) C 5- H 10 40. BD*( 1) C 3- C 4 3.14 1.06 0.052 24. BD ( 1) C 5- H 10 48. BD*( 1) C 6- C 7 3.14 1.06 0.052 24. BD ( 1) C 5- H 10 86. RY ( 1) C 4 0.91 1.74 0.036 24. BD ( 1) C 5- H 10 106. RY ( 1) C 6 0.91 1.74 0.036 25. BD ( 1) C 6- C 7 33. BD*( 1) C 1- C 2 2.98 0.98 0.048 25. BD ( 1) C 6- C 7 38. BD*( 1) C 2- C 7 1.85 1.15 0.041 25. BD ( 1) C 6- C 7 45. BD*( 1) C 5- C 6 1.50 1.17 0.037 25. BD ( 1) C 6- C 7 47. BD*( 1) C 5- H 10 1.83 1.07 0.040 25. BD ( 1) C 6- C 7 49. BD*( 1) C 6- H 9 0.99 1.07 0.029 25. BD ( 1) C 6- C 7 50. BD*( 1) C 7- H 8 1.09 1.07 0.030 25. BD ( 1) C 6- C 7 66. RY ( 1) C 2 1.41 1.88 0.046 25. BD ( 1) C 6- C 7 67. RY ( 2) C 2 1.05 1.62 0.037 25. BD ( 1) C 6- C 7 96. RY ( 1) C 5 0.94 1.86 0.037 25. BD ( 1) C 6- C 7 97. RY ( 2) C 5 0.86 1.30 0.030 26. BD ( 1) C 6- H 9 38. BD*( 1) C 2- C 7 3.30 1.05 0.053 26. BD ( 1) C 6- H 9 43. BD*( 1) C 4- C 5 3.09 1.06 0.051 26. BD ( 1) C 6- H 9 96. RY ( 1) C 5 0.92 1.75 0.036 26. BD ( 1) C 6- H 9 116. RY ( 1) C 7 0.83 1.74 0.034 27. BD ( 1) C 7- H 8 37. BD*( 1) C 2- C 3 3.60 1.05 0.055 27. BD ( 1) C 7- H 8 38. BD*( 1) C 2- C 7 0.52 1.05 0.021 27. BD ( 1) C 7- H 8 45. BD*( 1) C 5- C 6 3.01 1.07 0.051 27. BD ( 1) C 7- H 8 48. BD*( 1) C 6- C 7 0.54 1.07 0.021 27. BD ( 1) C 7- H 8 66. RY ( 1) C 2 1.18 1.78 0.041 27. BD ( 1) C 7- H 8 106. RY ( 1) C 6 0.98 1.75 0.037 28. BD ( 1) C 13- N 14 54. BD*( 1) N 14- H 15 0.57 1.28 0.024 28. BD ( 1) C 13- N 14 57. RY ( 2) C 1 1.05 1.58 0.036 29. BD ( 2) C 13- N 14 35. BD*( 1) C 1- H 18 1.16 0.85 0.028 29. BD ( 2) C 13- N 14 36. BD*( 1) C 1- H 19 1.15 0.85 0.028 30. BD ( 1) C 13- H 17 33. BD*( 1) C 1- C 2 2.56 0.96 0.044 30. BD ( 1) C 13- H 17 55. BD*( 1) N 14- H 16 4.73 0.98 0.061 30. BD ( 1) C 13- H 17 57. RY ( 2) C 1 0.91 1.29 0.031 30. BD ( 1) C 13- H 17 141. RY ( 1) N 14 1.13 2.02 0.043 31. BD ( 1) N 14- H 15 34. BD*( 1) C 1- C 13 4.13 1.07 0.059 31. BD ( 1) N 14- H 15 53. BD*( 1) C 13- H 17 0.51 1.12 0.021 31. BD ( 1) N 14- H 15 131. RY ( 1) C 13 1.52 1.76 0.046 31. BD ( 1) N 14- H 15 132. RY ( 2) C 13 0.83 1.27 0.029 32. BD ( 1) N 14- H 16 34. BD*( 1) C 1- C 13 0.57 1.06 0.022 32. BD ( 1) N 14- H 16 53. BD*( 1) C 13- H 17 3.17 1.12 0.053 32. BD ( 1) N 14- H 16 131. RY ( 1) C 13 2.03 1.76 0.053 32. BD ( 1) N 14- H 16 132. RY ( 2) C 13 0.59 1.27 0.024 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H10N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.24166 2. CR ( 1) C 2 2.00000 -10.21990 3. CR ( 1) C 3 2.00000 -10.20558 4. CR ( 1) C 4 2.00000 -10.20166 5. CR ( 1) C 5 2.00000 -10.20164 6. CR ( 1) C 6 2.00000 -10.20174 7. CR ( 1) C 7 2.00000 -10.20570 8. CR ( 1) C 13 2.00000 -10.33554 9. CR ( 1) N 14 2.00000 -14.46186 10. BD ( 1) C 1- C 2 1.97888 -0.56984 48(v),40(v),53(v),76(v) 116(v),37(g),38(g),132(v) 35(g),36(g),34(g) 11. BD ( 1) C 1- C 13 1.97948 -0.62633 54(v),39(v),141(v),68(v) 33(g) 12. BD ( 1) C 1- H 18 1.94372 -0.50336 52(v),37(v),51(v),39(v) 67(v),133(v) 13. BD ( 1) C 1- H 19 1.94427 -0.50346 52(v),38(v),51(v),39(v) 67(v),133(v) 14. BD ( 1) C 2- C 3 1.97646 -0.59798 38(g),50(v),40(g),44(v) 56(v),86(v),33(g),42(g) 87(v),116(v),35(v) 15. BD ( 1) C 2- C 7 1.97647 -0.59817 37(g),42(v),48(g),49(v) 56(v),106(v),33(g),50(g) 107(v),76(v),36(v) 16. BD ( 2) C 2- C 7 1.67413 -0.26197 41(v),46(v),34(v),109(v) 36(v),55(r),79(v),78(v) 35(v),108(v) 17. BD ( 1) C 3- C 4 1.98003 -0.59262 33(v),37(g),47(v),43(g) 66(v),67(v),42(g),44(g) 96(v),97(v) 18. BD ( 2) C 3- C 4 1.65511 -0.25463 39(v),46(v),99(v),89(g) 19. BD ( 1) C 3- H 12 1.98265 -0.49270 38(v),43(v),66(v),86(v) 40(g),37(g) 20. BD ( 1) C 4- C 5 1.98190 -0.59150 42(v),49(v),40(g),45(g) 77(v),44(g),47(g),107(v) 106(v),76(v) 21. BD ( 1) C 4- H 11 1.98293 -0.48916 37(v),45(v),96(v),76(v) 22. BD ( 1) C 5- C 6 1.98191 -0.59153 50(v),44(v),48(g),43(g) 117(v),49(g),47(g),87(v) 86(v),116(v) 23. BD ( 2) C 5- C 6 1.64656 -0.25206 39(v),41(v),119(v),89(v) 24. BD ( 1) C 5- H 10 1.98320 -0.48915 48(v),40(v),86(v),106(v) 25. BD ( 1) C 6- C 7 1.98003 -0.59269 33(v),38(g),47(v),45(g) 66(v),50(g),67(v),49(g) 96(v),97(v) 26. BD ( 1) C 6- H 9 1.98294 -0.48920 38(v),43(v),96(v),116(v) 27. BD ( 1) C 7- H 8 1.98267 -0.49292 37(v),45(v),66(v),106(v) 48(g),38(g) 28. BD ( 1) C 13- N 14 1.99589 -0.85923 57(v),54(g) 29. BD ( 2) C 13- N 14 1.99325 -0.43157 35(v),36(v) 30. BD ( 1) C 13- H 17 1.97868 -0.57227 55(v),33(v),141(v),57(v) 31. BD ( 1) N 14- H 15 1.98883 -0.69122 34(v),131(v),132(v),53(v) 32. BD ( 1) N 14- H 16 1.98859 -0.69074 53(v),131(v),132(v),34(v) ------ non-Lewis ---------------------------------- 33. BD*( 1) C 1- C 2 0.02129 0.39134 34. BD*( 1) C 1- C 13 0.02268 0.37411 35. BD*( 1) C 1- H 18 0.01057 0.41545 36. BD*( 1) C 1- H 19 0.01022 0.41547 37. BD*( 1) C 2- C 3 0.02138 0.56164 38. BD*( 1) C 2- C 7 0.02152 0.56078 39. BD*( 2) C 2- C 7 0.36952 0.01941 40. BD*( 1) C 3- C 4 0.01327 0.57477 41. BD*( 2) C 3- C 4 0.31770 0.02662 42. BD*( 1) C 3- H 12 0.01195 0.47282 43. BD*( 1) C 4- C 5 0.01430 0.57385 44. BD*( 1) C 4- H 11 0.01151 0.48085 45. BD*( 1) C 5- C 6 0.01430 0.57385 46. BD*( 2) C 5- C 6 0.31734 0.02892 47. BD*( 1) C 5- H 10 0.01173 0.48149 48. BD*( 1) C 6- C 7 0.01330 0.57449 49. BD*( 1) C 6- H 9 0.01151 0.48084 50. BD*( 1) C 7- H 8 0.01193 0.47268 51. BD*( 1) C 13- N 14 0.00835 0.52810 52. BD*( 2) C 13- N 14 0.08172 -0.06659 53. BD*( 1) C 13- H 17 0.01222 0.43108 54. BD*( 1) N 14- H 15 0.00915 0.41932 55. BD*( 1) N 14- H 16 0.01777 0.40468 56. RY ( 1) C 1 0.00415 0.94441 57. RY ( 2) C 1 0.00263 0.71735 58. RY ( 3) C 1 0.00057 1.84096 59. RY ( 4) C 1 0.00030 0.71796 60. RY ( 5) C 1 0.00018 1.95677 61. RY ( 6) C 1 0.00005 2.13459 62. RY ( 7) C 1 0.00002 3.37313 63. RY ( 8) C 1 0.00001 2.20125 64. RY ( 9) C 1 0.00000 2.04271 65. RY (10) C 1 0.00000 2.18091 66. RY ( 1) C 2 0.00496 1.28307 67. RY ( 2) C 2 0.00371 1.02820 68. RY ( 3) C 2 0.00289 0.85818 69. RY ( 4) C 2 0.00073 1.92144 70. RY ( 5) C 2 0.00048 1.18401 71. RY ( 6) C 2 0.00019 2.33900 72. RY ( 7) C 2 0.00012 1.79330 73. RY ( 8) C 2 0.00007 3.55558 74. RY ( 9) C 2 0.00003 2.93051 75. RY (10) C 2 0.00001 2.30881 76. RY ( 1) C 3 0.00473 1.24847 77. RY ( 2) C 3 0.00217 0.77345 78. RY ( 3) C 3 0.00064 1.81580 79. RY ( 4) C 3 0.00044 0.79138 80. RY ( 5) C 3 0.00015 1.06305 81. RY ( 6) C 3 0.00009 2.30529 82. RY ( 7) C 3 0.00004 3.97219 83. RY ( 8) C 3 0.00001 2.28277 84. RY ( 9) C 3 0.00000 1.89538 85. RY (10) C 3 0.00000 2.28022 86. RY ( 1) C 4 0.00480 1.25516 87. RY ( 2) C 4 0.00248 0.71342 88. RY ( 3) C 4 0.00061 1.82966 89. RY ( 4) C 4 0.00036 0.81681 90. RY ( 5) C 4 0.00015 1.24759 91. RY ( 6) C 4 0.00011 2.10460 92. RY ( 7) C 4 0.00004 4.19917 93. RY ( 8) C 4 0.00000 2.14578 94. RY ( 9) C 4 0.00000 1.88940 95. RY (10) C 4 0.00000 2.14726 96. RY ( 1) C 5 0.00461 1.26312 97. RY ( 2) C 5 0.00222 0.71087 98. RY ( 3) C 5 0.00061 1.92333 99. RY ( 4) C 5 0.00036 0.71774 100. RY ( 5) C 5 0.00012 2.34296 101. RY ( 6) C 5 0.00011 1.01729 102. RY ( 7) C 5 0.00004 4.19377 103. RY ( 8) C 5 0.00000 2.13430 104. RY ( 9) C 5 0.00000 1.95352 105. RY (10) C 5 0.00000 2.07066 106. RY ( 1) C 6 0.00481 1.25435 107. RY ( 2) C 6 0.00249 0.71349 108. RY ( 3) C 6 0.00059 1.92148 109. RY ( 4) C 6 0.00038 0.72414 110. RY ( 5) C 6 0.00015 1.23812 111. RY ( 6) C 6 0.00011 2.11516 112. RY ( 7) C 6 0.00004 4.19810 113. RY ( 8) C 6 0.00000 2.14534 114. RY ( 9) C 6 0.00000 1.82742 115. RY (10) C 6 0.00000 2.21037 116. RY ( 1) C 7 0.00470 1.24861 117. RY ( 2) C 7 0.00218 0.77363 118. RY ( 3) C 7 0.00070 1.66273 119. RY ( 4) C 7 0.00042 0.94307 120. RY ( 5) C 7 0.00015 1.06834 121. RY ( 6) C 7 0.00009 2.30787 122. RY ( 7) C 7 0.00004 3.98417 123. RY ( 8) C 7 0.00001 2.28743 124. RY ( 9) C 7 0.00000 1.92514 125. RY (10) C 7 0.00000 2.23200 126. RY ( 1) H 8 0.00087 0.57794 127. RY ( 1) H 9 0.00075 0.57363 128. RY ( 1) H 10 0.00073 0.57400 129. RY ( 1) H 11 0.00075 0.57368 130. RY ( 1) H 12 0.00086 0.57894 131. RY ( 1) C 13 0.00498 1.07255 132. RY ( 2) C 13 0.00273 0.58370 133. RY ( 3) C 13 0.00152 1.45952 134. RY ( 4) C 13 0.00061 1.49508 135. RY ( 5) C 13 0.00030 1.98233 136. RY ( 6) C 13 0.00006 1.02432 137. RY ( 7) C 13 0.00003 2.91936 138. RY ( 8) C 13 0.00000 1.73247 139. RY ( 9) C 13 0.00000 2.74696 140. RY (10) C 13 0.00000 2.08120 141. RY ( 1) N 14 0.00290 1.44744 142. RY ( 2) N 14 0.00041 0.81508 143. RY ( 3) N 14 0.00024 0.73584 144. RY ( 4) N 14 0.00009 1.37654 145. RY ( 5) N 14 0.00001 1.93388 146. RY ( 6) N 14 0.00001 2.12512 147. RY ( 7) N 14 0.00001 1.61553 148. RY ( 8) N 14 0.00000 1.71120 149. RY ( 9) N 14 0.00000 2.83836 150. RY (10) N 14 0.00000 2.85497 151. RY ( 1) H 15 0.00101 0.53413 152. RY ( 1) H 16 0.00183 0.62223 153. RY ( 1) H 17 0.00076 0.54475 154. RY ( 1) H 18 0.00093 0.64600 155. RY ( 1) H 19 0.00091 0.64756 ------------------------------- Total Lewis 62.55857 ( 97.7478%) Valence non-Lewis 1.35523 ( 2.1175%) Rydberg non-Lewis 0.08620 ( 0.1347%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 13 S 1 18 S 1 19 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 D 13 14 S 13 17 S 14 15 S 14 16 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) 8 initial TOPO matrices: NLS = 1; NBI = 7; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 6/6 0.06679660 6 14 -4 129 0 1.983 1.245 2 44/119 0.06570112 47 141 0 0 0 0.087 0.037 QPNRT(44/119): D(0)=0.09646761; D(w)=0.06570112; dbmax=0.087; dbrms=0.037 Timing(sec): search=2.74; Gram matrix=0.30; minimize=0.02; other=0.16 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 2 0 0 1 14. N 0 0 0 0 0 0 0 0 0 0 0 0 2 0 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. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. C 0 0 3. C 0 0 4. C 0 0 5. C 0 0 6. C 0 0 7. C 0 0 8. H 0 0 9. H 0 0 10. H 0 0 11. H 0 0 12. H 0 0 13. C 0 0 14. N 0 0 15. H 0 0 16. H 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 31.27 2 31.26 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7 3 2.14 C 1- C 13, ( C 1- H 18), 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), N 14 4 2.12 C 1- C 13, ( C 1- H 18), ( C 13- N 14), N 14 5 2.12 C 1- C 13, ( C 1- H 19), 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), N 14 6 2.11 C 1- C 13, ( C 1- H 19), ( C 13- N 14), N 14 7 1.26 C 13- N 14, ( C 13- H 17), ( N 14- H 16), H 16 8 1.25 C 13- N 14, ( C 13- H 17), ( N 14- H 16), H 17 9 1.24 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 17), ( N 14- H 16), H 16 10 1.24 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 17), ( N 14- H 16), H 17 11 1.20 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 6 12 1.19 ( 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 13 1.19 ( C 2- C 3), C 2- C 7, ( C 7- H 8), H 8 14 1.19 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 15 1.18 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 1 16 1.18 ( 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 17 1.05 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 1.05 ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 4 19 0.98 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 20 0.97 C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5 21 0.97 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 22 0.96 ( C 2- C 3), C 2- C 7, ( C 7- H 8), C 3 23 0.95 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 24 0.95 ( C 4- C 5), C 5- C 6, ( C 6- H 9), H 9 25 0.90 C 5- C 6, ( C 5- H 10), ( C 6- C 7), H 10 26 0.90 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 27 0.74 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 28 0.73 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2 29 0.58 C 1- C 13, ( C 1- H 18), 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), H 18 30 0.56 C 1- C 13, ( C 1- H 19), 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), H 19 31 0.56 C 1- C 13, ( C 1- H 18), ( C 13- N 14), H 18 32 0.56 C 1- C 13, ( C 1- H 19), ( C 13- N 14), H 19 33 0.47 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 34 0.46 C 5- C 6, ( C 5- H 10), ( C 6- C 7), C 7 35 0.44 ( C 2- C 3), C 3- C 4, ( C 4- H 11), H 11 36 0.44 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 37 0.29 ( C 1- C 2), ( C 2- C 3), C 2, C 3 38 0.28 ( 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 39 0.26 C 3- C 4, ( C 3- H 12), ( C 4- C 5), H 12 40 0.25 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 41 0.18 C 1- C 2, ( C 1- C 13), ( C 2- C 7), C 7 42 0.16 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 43 0.14 ( C 1- C 2), ( C 2- C 3), C 1, C 2 44 0.13 ( 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 1, C 2 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0263 0.9475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9475 0.0229 1.5063 0.0000 0.0000 0.0000 1.5062 0.0000 0.0000 c 0.9294 --- 1.4358 0.0000 0.0000 0.0000 1.4367 0.0000 0.0000 i 0.0181 --- 0.0704 0.0000 0.0000 0.0000 0.0695 0.0000 0.0000 3. C t 0.0000 1.5063 0.0187 1.4867 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4358 --- 1.4573 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0704 --- 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4867 0.0224 1.5013 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4573 --- 1.4693 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0294 --- 0.0320 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.5013 0.0195 1.5013 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4693 --- 1.4694 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0320 --- 0.0319 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.5013 0.0225 1.4866 0.0000 0.9683 c 0.0000 0.0000 0.0000 0.0000 1.4694 --- 1.4564 0.0000 0.7213 i 0.0000 0.0000 0.0000 0.0000 0.0319 --- 0.0302 0.0000 0.2470 7. C t 0.0000 1.5062 0.0000 0.0000 0.0000 1.4866 0.0189 0.9662 0.0000 c 0.0000 1.4367 0.0000 0.0000 0.0000 1.4564 --- 0.7191 0.0000 i 0.0000 0.0695 0.0000 0.0000 0.0000 0.0302 --- 0.2471 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9662 0.0144 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7191 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2471 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9683 0.0000 0.0000 0.0138 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7213 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2470 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9728 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7256 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2472 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9684 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7214 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2470 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 1.1041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1011 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. 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 18. H t 0.9460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2874 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 1.1041 0.0000 0.0000 0.0000 0.0000 0.9460 c 0.0000 0.0000 0.0000 1.0030 0.0000 0.0000 0.0000 0.0000 0.6583 i 0.0000 0.0000 0.0000 0.1011 0.0000 0.0000 0.0000 0.0000 0.2876 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 0.9662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2472 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 0.0179 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 0.0139 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 0.0144 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 0.0000 1.9424 0.0000 0.0000 0.9501 0.0000 c 0.0000 0.0000 0.0000 --- 1.2958 0.0000 0.0000 0.6816 0.0000 i 0.0000 0.0000 0.0000 --- 0.6466 0.0000 0.0000 0.2685 0.0000 14. N t 0.0000 0.0000 0.0000 1.9424 0.0848 1.0000 0.9501 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.2958 --- 0.5143 0.4950 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.6466 --- 0.4857 0.4551 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.5143 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4857 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.9501 0.0000 0.0250 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.4950 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4551 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.9501 0.0000 0.0000 0.0000 0.0249 0.0000 c 0.0000 0.0000 0.0000 0.6816 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.2685 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 ---- ------ 1. C t 0.9466 c 0.6591 i 0.2874 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. C t 0.0000 c 0.0000 i 0.0000 14. N t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0112 c --- i --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9441 3.2499 0.6942 7.9409 2. C 3.9600 3.8019 0.1581 7.9658 3. C 3.9591 3.6125 0.3466 7.9556 4. C 3.9563 3.6480 0.3083 7.9575 5. C 3.9754 3.6643 0.3111 7.9898 6. C 3.9562 3.6471 0.3092 7.9574 7. C 3.9590 3.6121 0.3469 7.9558 8. H 0.9662 0.7191 0.2471 1.9613 9. H 0.9683 0.7213 0.2470 1.9644 10. H 0.9728 0.7256 0.2472 1.9814 11. H 0.9684 0.7214 0.2470 1.9645 12. H 0.9662 0.7194 0.2467 1.9612 13. C 3.9966 2.9805 1.0162 7.9933 14. N 3.8925 2.3051 1.5874 7.9547 15. H 1.0000 0.5143 0.4857 2.0000 16. H 0.9501 0.4950 0.4551 1.9502 17. H 0.9501 0.6816 0.2685 1.9500 18. H 0.9460 0.6583 0.2876 1.9148 19. H 0.9466 0.6591 0.2874 1.9155 $NRTSTR STR ! Wgt=31.27%; rhoNL=1.44143; D(0)=0.09647 BOND S 1 2 S 1 13 S 1 18 S 1 19 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 D 13 14 S 13 17 S 14 15 S 14 16 END END STR ! Wgt=31.26%; rhoNL=1.44161; D(0)=0.09647 BOND S 1 2 S 1 13 S 1 18 S 1 19 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 D 13 14 S 13 17 S 14 15 S 14 16 END END STR ! Wgt=2.14%; rhoNL=2.59790; D(0)=0.12949 LONE 14 1 END BOND S 1 2 D 1 13 S 1 19 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 END END STR ! Wgt=2.12%; rhoNL=2.59772; D(0)=0.12948 LONE 14 1 END BOND S 1 2 D 1 13 S 1 19 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 END END STR ! Wgt=2.12%; rhoNL=2.59886; D(0)=0.12951 LONE 14 1 END BOND S 1 2 D 1 13 S 1 18 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 END END STR ! Wgt=2.11%; rhoNL=2.59868; D(0)=0.12951 LONE 14 1 END BOND S 1 2 D 1 13 S 1 18 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 END END STR ! Wgt=1.26%; rhoNL=3.39234; D(0)=0.14796 LONE 16 1 END BOND S 1 2 S 1 13 S 1 18 S 1 19 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 T 13 14 S 14 15 END END STR ! Wgt=1.25%; rhoNL=3.20595; D(0)=0.14384 LONE 17 1 END BOND S 1 2 S 1 13 S 1 18 S 1 19 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 T 13 14 S 14 15 END END STR ! Wgt=1.24%; rhoNL=3.39252; D(0)=0.14797 LONE 16 1 END BOND S 1 2 S 1 13 S 1 18 S 1 19 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 T 13 14 S 14 15 END END STR ! Wgt=1.24%; rhoNL=3.20613; D(0)=0.14384 LONE 17 1 END BOND S 1 2 S 1 13 S 1 18 S 1 19 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 T 13 14 S 14 15 END END STR ! Wgt=1.20%; rhoNL=3.35158; D(0)=0.14707 LONE 6 1 END BOND S 1 13 S 1 18 S 1 19 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 D 13 14 S 13 17 S 14 15 S 14 16 END END STR ! Wgt=1.19%; rhoNL=3.35181; D(0)=0.14707 LONE 4 1 END BOND S 1 13 S 1 18 S 1 19 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 D 13 14 S 13 17 S 14 15 S 14 16 END END STR ! Wgt=1.19%; rhoNL=3.37840; D(0)=0.14766 LONE 8 1 END BOND S 1 2 S 1 13 S 1 18 S 1 19 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 D 13 14 S 13 17 S 14 15 S 14 16 END END STR ! Wgt=1.19%; rhoNL=3.37851; D(0)=0.14766 LONE 12 1 END BOND S 1 2 S 1 13 S 1 18 S 1 19 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 D 13 14 S 13 17 S 14 15 S 14 16 END END STR ! Wgt=1.18%; rhoNL=3.31734; D(0)=0.14632 LONE 1 1 END BOND S 1 13 S 1 18 S 1 19 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 D 13 14 S 13 17 S 14 15 S 14 16 END END STR ! Wgt=1.18%; rhoNL=3.31773; D(0)=0.14633 LONE 1 1 END BOND S 1 13 S 1 18 S 1 19 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 D 13 14 S 13 17 S 14 15 S 14 16 END END STR ! Wgt=1.05%; rhoNL=3.14393; D(0)=0.14244 LONE 6 1 END BOND S 1 2 S 1 13 S 1 18 S 1 19 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 D 13 14 S 13 17 S 14 15 S 14 16 END END STR ! Wgt=1.05%; rhoNL=3.14375; D(0)=0.14244 LONE 4 1 END BOND S 1 2 S 1 13 S 1 18 S 1 19 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 D 13 14 S 13 17 S 14 15 S 14 16 END END $END NBO analysis completed in 4.10 CPU seconds (4 wall seconds) Maximum scratch memory used by NBO was 53855820 words (410.89 MB) Maximum scratch memory used by G16NBO was 45514 words (0.35 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556632/Gau-4589.EUF" Read unf file /scratch/webmo-13362/556632/Gau-4589.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C8H10N(+1) phenylacetaldehyde iminium in water NAtoms= 19 NBasis= 155 NBsUse= 155 ICharg= 1 Multip= 1 NE= 64 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= 19 LenBuf= 4000 NRI=1 N= 19 Recovered energy= -365.462198788 dipole= 3.949730664923 -0.068115592617 1.007686062717 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C8H10N1(1+)\BESSELMAN\01-Jan-2 021\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solv ent=Water) Geom=Connectivity\\C8H10N(+1) phenylacetaldehyde iminium in water\\1,1\C\C,1,1.513609999\C,2,1.40234668,1,120.3761017\C,3,1.39582 3353,2,120.3605408,1,-179.637458,0\C,4,1.396787882,3,120.0917373,2,0.1 1885561,0\C,5,1.396771662,4,119.8833661,3,-0.00301109,0\C,2,1.40252053 2,3,119.2205762,4,-0.1793037,0\H,7,1.087129631,2,119.7945898,3,179.595 6808,0\H,6,1.086095949,7,119.7046403,2,179.7101485,0\H,5,1.086231454,4 ,120.0613502,3,-179.8508788,0\H,4,1.086097696,5,120.1992104,6,179.7647 706,0\H,3,1.087023739,4,119.8934677,5,179.6441789,0\C,1,1.486544281,2, 115.8917996,3,91.49502981,0\N,13,1.283834388,1,123.7440466,2,0.1272573 ,0\H,14,1.017508904,13,121.9946321,1,-179.8361402,0\H,14,1.020654708,1 3,120.7465922,1,0.13992257,0\H,13,1.087368066,1,119.3050764,2,-179.784 3918,0\H,1,1.100026758,2,112.1372543,3,-146.9943388,0\H,1,1.099982036, 2,112.0563717,3,-29.98426637,0\\Version=ES64L-G16RevC.01\State=1-A\HF= -365.4621988\RMSD=3.439e-09\Dipole=-0.0595117,-2.259394,-3.3929398\Qua drupole=-8.2037675,-2.1466707,10.3504382,0.3598599,0.2199331,8.7337507 \PG=C01 [X(C8H10N1)]\\@ The archive entry for this job was punched. The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 5 minutes 23.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 27.9 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 1 06:13:12 2021.