Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557190/Gau-909.inp" -scrdir="/scratch/webmo-13362/557190/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 911. 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 21-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=dim ethylsulfoxide) 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=21,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------------------- C7H7N3Cl azide + benzyl chloride SN2 TS --------------------------------------- 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 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Cl 1 B14 2 A13 3 D12 0 N 1 B15 2 A14 3 D13 0 N 16 B16 1 A15 2 D14 0 N 17 B17 1 A16 2 D15 0 Variables: B1 1.45123 B2 1.40966 B3 1.38991 B4 1.40149 B5 1.39623 B6 1.40779 B7 1.08573 B8 1.08636 B9 1.0865 B10 1.08639 B11 1.08686 B12 1.07689 B13 1.07707 B14 2.34654 B15 2.38241 B16 1.19494 B17 1.17642 A1 120.51503 A2 120.52308 A3 120.05191 A4 120.00375 A5 118.9142 A6 119.43394 A7 119.79799 A8 119.95427 A9 120.02667 A10 120.19557 A11 120.30062 A12 120.45283 A13 103.4503 A14 95.83899 A15 105.39425 A16 128.0795 D1 179.84523 D2 -0.04908 D3 0.26709 D4 -0.29915 D5 179.7365 D6 179.79117 D7 -179.74135 D8 -179.84564 D9 179.79649 D10 9.70682 D11 174.17094 D12 -88.06732 D13 91.78277 D14 49.85415 D15 50.04388 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 1.451226 3 6 0 1.214419 0.000000 2.167002 4 6 0 1.214616 0.003234 3.556906 5 6 0 0.001626 0.007571 4.258916 6 6 0 -1.208327 0.003009 3.562167 7 6 0 -1.212110 -0.003105 2.167229 8 1 0 -2.152425 0.001219 1.624459 9 1 0 -2.149582 0.003974 4.104582 10 1 0 0.003637 0.014345 5.345397 11 1 0 2.156277 0.004248 4.098673 12 1 0 2.153730 -0.000029 1.620226 13 1 0 0.916465 -0.156766 -0.543331 14 1 0 -0.923687 -0.094298 -0.545892 15 17 0 0.076967 2.280877 -0.545809 16 7 0 -0.073733 -2.368902 -0.242371 17 7 0 -0.966120 -2.732443 0.464282 18 7 0 -1.842813 -3.082581 1.166257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451226 0.000000 3 C 2.484091 1.409662 0.000000 4 C 3.758575 2.430883 1.389908 0.000000 5 C 4.258923 2.807701 2.418063 1.401493 0.000000 6 C 3.761528 2.432310 2.795745 2.422949 1.396233 7 C 2.483164 1.407793 2.426530 2.796469 2.418351 8 H 2.696628 2.159386 3.410277 3.882180 3.402990 9 H 4.633391 3.414823 3.882104 3.408486 2.156740 10 H 5.345418 3.894200 3.401234 2.159930 1.086504 11 H 4.631271 3.414458 2.149062 1.086388 2.160604 12 H 2.695122 2.160350 1.086862 2.152364 3.405039 13 H 1.076890 2.200622 2.731164 4.114175 4.891371 14 H 1.077074 2.202401 3.455457 4.627613 4.894156 15 Cl 2.346536 3.032568 3.722303 4.828475 5.315917 16 N 2.382410 2.912972 3.616090 4.660620 5.090667 17 N 2.935164 3.061648 3.888476 4.669460 4.779482 18 N 3.776033 3.602704 4.455386 4.958360 4.745054 6 7 8 9 10 6 C 0.000000 7 C 1.394956 0.000000 8 H 2.155467 1.085731 0.000000 9 H 1.086359 2.152264 2.480126 0.000000 10 H 2.156130 3.402807 4.300483 2.485173 0.000000 11 H 3.407110 3.882855 4.968567 4.305864 2.487627 12 H 3.882598 3.410000 4.306157 4.968957 4.301163 13 H 4.625513 3.449866 3.760633 5.570419 5.961514 14 H 4.119057 2.729932 2.495866 4.810341 5.964815 15 Cl 4.869920 3.773443 3.857084 5.636305 6.312595 16 N 4.624692 3.563575 3.663808 5.369887 6.075278 17 N 4.139837 3.226426 3.197849 4.705353 5.684237 18 N 3.957755 3.298925 3.132991 4.272550 5.519560 11 12 13 14 15 11 H 0.000000 12 H 2.478451 0.000000 13 H 4.807417 2.497273 0.000000 14 H 5.573856 3.764498 1.841213 0.000000 15 Cl 5.574745 3.769242 2.578152 2.577356 0.000000 16 N 5.426734 3.747321 2.442256 2.447115 4.662107 17 N 5.517937 4.305317 3.345671 2.825254 5.219357 18 N 5.841258 5.067600 4.369977 3.564560 5.948396 16 17 18 16 N 0.000000 17 N 1.194937 0.000000 18 N 2.371332 1.176417 0.000000 Stoichiometry C7H7ClN3(1-) Framework group C1[X(C7H7ClN3)] Deg. of freedom 48 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 -1.065599 0.879291 0.242779 2 6 0 -0.152875 -0.243341 0.130135 3 6 0 0.054874 -1.109361 1.222837 4 6 0 0.926560 -2.186480 1.114117 5 6 0 1.606960 -2.420103 -0.088654 6 6 0 1.413715 -1.567308 -1.177168 7 6 0 0.541742 -0.483705 -1.070537 8 1 0 0.384836 0.175486 -1.918864 9 1 0 1.942029 -1.745402 -2.109554 10 1 0 2.284793 -3.265019 -0.173227 11 1 0 1.078556 -2.848332 1.962107 12 1 0 -0.476498 -0.927936 2.153427 13 1 0 -1.472472 1.154705 1.201055 14 1 0 -1.153684 1.593740 -0.558402 15 17 0 -3.138079 -0.039307 -0.363220 16 7 0 0.576665 2.457756 0.940845 17 7 0 1.472406 2.351157 0.157162 18 7 0 2.352002 2.236378 -0.615557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9254567 0.7639292 0.5068947 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 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 **** 17 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 **** 18 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 183 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 360 primitive gaussians, 183 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 612.4091077437 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.065599 0.879291 0.242779 2 C 2 1.9255 1.100 -0.152875 -0.243341 0.130135 3 C 3 1.9255 1.100 0.054874 -1.109361 1.222837 4 C 4 1.9255 1.100 0.926560 -2.186480 1.114117 5 C 5 1.9255 1.100 1.606960 -2.420103 -0.088654 6 C 6 1.9255 1.100 1.413715 -1.567308 -1.177168 7 C 7 1.9255 1.100 0.541742 -0.483705 -1.070537 8 H 8 1.4430 1.100 0.384836 0.175486 -1.918864 9 H 9 1.4430 1.100 1.942029 -1.745402 -2.109554 10 H 10 1.4430 1.100 2.284793 -3.265019 -0.173227 11 H 11 1.4430 1.100 1.078556 -2.848332 1.962107 12 H 12 1.4430 1.100 -0.476498 -0.927936 2.153427 13 H 13 1.4430 1.100 -1.472472 1.154705 1.201055 14 H 14 1.4430 1.100 -1.153684 1.593740 -0.558402 15 Cl 15 1.9735 1.100 -3.138079 -0.039307 -0.363220 16 N 16 1.8300 1.100 0.576665 2.457756 0.940845 17 N 17 1.8300 1.100 1.472406 2.351157 0.157162 18 N 18 1.8300 1.100 2.352002 2.236378 -0.615557 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 4.80D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 8256843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1307 75. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1638 1549. Error on total polarization charges = 0.01016 SCF Done: E(RB3LYP) = -895.471836088 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.46657 -14.44072 -14.30905 -14.30428 -10.24640 Alpha occ. eigenvalues -- -10.20451 -10.19662 -10.19595 -10.19568 -10.19315 Alpha occ. eigenvalues -- -10.19291 -9.38076 -7.14132 -7.13701 -7.13700 Alpha occ. eigenvalues -- -1.05577 -0.88680 -0.86120 -0.78288 -0.74864 Alpha occ. eigenvalues -- -0.72622 -0.67449 -0.60892 -0.58511 -0.51507 Alpha occ. eigenvalues -- -0.47356 -0.46579 -0.44048 -0.43484 -0.42486 Alpha occ. eigenvalues -- -0.42346 -0.41676 -0.40780 -0.37475 -0.36215 Alpha occ. eigenvalues -- -0.35368 -0.34320 -0.30791 -0.25991 -0.25910 Alpha occ. eigenvalues -- -0.25329 -0.24062 -0.19365 -0.19202 Alpha virt. eigenvalues -- -0.06568 -0.00290 0.02936 0.08743 0.09580 Alpha virt. eigenvalues -- 0.09712 0.12680 0.13628 0.16427 0.17071 Alpha virt. eigenvalues -- 0.18132 0.19172 0.19589 0.24852 0.29828 Alpha virt. eigenvalues -- 0.30417 0.31454 0.34181 0.34740 0.39867 Alpha virt. eigenvalues -- 0.44343 0.45166 0.47450 0.48952 0.49576 Alpha virt. eigenvalues -- 0.50925 0.53126 0.54062 0.55598 0.55747 Alpha virt. eigenvalues -- 0.57887 0.58868 0.59618 0.60420 0.61379 Alpha virt. eigenvalues -- 0.62025 0.63546 0.65773 0.66353 0.67860 Alpha virt. eigenvalues -- 0.69971 0.71813 0.74654 0.76651 0.78010 Alpha virt. eigenvalues -- 0.80758 0.81769 0.82423 0.83634 0.84419 Alpha virt. eigenvalues -- 0.85466 0.86941 0.87469 0.87946 0.90894 Alpha virt. eigenvalues -- 0.91344 0.91849 0.94337 0.94777 0.95645 Alpha virt. eigenvalues -- 0.97600 0.99685 1.00754 1.01819 1.06362 Alpha virt. eigenvalues -- 1.09805 1.10701 1.15583 1.16609 1.18852 Alpha virt. eigenvalues -- 1.24871 1.29160 1.31618 1.35065 1.38143 Alpha virt. eigenvalues -- 1.42107 1.43567 1.44084 1.45619 1.47049 Alpha virt. eigenvalues -- 1.47221 1.47523 1.48828 1.49006 1.50683 Alpha virt. eigenvalues -- 1.51745 1.59009 1.72104 1.75739 1.78064 Alpha virt. eigenvalues -- 1.81002 1.84311 1.87484 1.91670 1.93270 Alpha virt. eigenvalues -- 1.94919 1.97328 2.01341 2.04420 2.06916 Alpha virt. eigenvalues -- 2.08681 2.12596 2.14353 2.15022 2.15852 Alpha virt. eigenvalues -- 2.18274 2.19721 2.22376 2.29378 2.30904 Alpha virt. eigenvalues -- 2.34147 2.37582 2.42691 2.43171 2.56941 Alpha virt. eigenvalues -- 2.58608 2.64546 2.70833 2.72311 2.74070 Alpha virt. eigenvalues -- 2.74679 2.80367 2.87519 2.96817 2.98687 Alpha virt. eigenvalues -- 3.06914 3.11071 3.40400 3.57938 3.68881 Alpha virt. eigenvalues -- 4.08538 4.11924 4.14617 4.23923 4.25339 Alpha virt. eigenvalues -- 4.31552 4.33856 4.42292 4.70672 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.46657 -14.44072 -14.30905 -14.30428 -10.24640 1 1 C 1S -0.00001 0.00001 -0.00001 -0.00001 0.99307 2 2S -0.00010 0.00002 -0.00004 0.00005 0.04947 3 2PX 0.00001 0.00004 -0.00001 -0.00000 0.00006 4 2PY 0.00000 0.00001 -0.00001 -0.00002 -0.00024 5 2PZ 0.00000 0.00001 -0.00001 0.00001 -0.00005 6 3S 0.00037 -0.00005 0.00028 0.00026 -0.01707 7 3PX 0.00002 -0.00012 0.00008 -0.00006 -0.00108 8 3PY -0.00008 -0.00002 0.00001 -0.00021 0.00097 9 3PZ -0.00002 -0.00002 0.00006 -0.00005 0.00005 10 4XX 0.00002 0.00001 -0.00002 -0.00006 -0.00898 11 4YY -0.00001 0.00001 -0.00001 -0.00005 -0.00883 12 4ZZ -0.00002 0.00002 -0.00001 -0.00003 -0.00876 13 4XY 0.00002 -0.00000 0.00000 -0.00005 -0.00019 14 4XZ 0.00001 0.00000 0.00000 -0.00002 -0.00010 15 4YZ 0.00001 0.00000 0.00001 -0.00003 -0.00006 16 2 C 1S 0.00001 0.00002 -0.00000 0.00002 0.00430 17 2S 0.00003 0.00005 -0.00001 0.00006 -0.00002 18 2PX 0.00000 0.00003 -0.00001 0.00000 0.00020 19 2PY 0.00000 0.00002 0.00000 0.00001 -0.00023 20 2PZ -0.00000 -0.00000 -0.00000 0.00002 -0.00000 21 3S -0.00012 -0.00030 0.00008 -0.00045 0.00467 22 3PX 0.00012 -0.00013 0.00016 0.00013 -0.00141 23 3PY -0.00013 0.00006 -0.00014 -0.00009 0.00185 24 3PZ 0.00003 -0.00005 -0.00005 -0.00023 0.00011 25 4XX -0.00001 0.00004 0.00001 0.00002 -0.00029 26 4YY 0.00001 0.00004 -0.00000 0.00001 -0.00032 27 4ZZ 0.00001 0.00004 -0.00000 0.00003 -0.00019 28 4XY 0.00000 0.00000 -0.00000 0.00001 0.00022 29 4XZ -0.00000 0.00000 -0.00000 -0.00001 0.00003 30 4YZ 0.00000 -0.00000 -0.00001 0.00001 0.00001 31 3 C 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 -0.00002 0.00000 -0.00001 -0.00008 33 2PX -0.00001 0.00000 -0.00000 0.00001 0.00008 34 2PY 0.00000 -0.00000 -0.00000 0.00002 -0.00009 35 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S -0.00008 0.00019 -0.00008 0.00017 -0.00127 37 3PX 0.00003 0.00004 -0.00003 -0.00007 -0.00100 38 3PY -0.00003 0.00007 0.00000 0.00009 0.00111 39 3PZ 0.00006 -0.00012 0.00006 -0.00009 0.00032 40 4XX 0.00001 -0.00001 0.00000 0.00001 -0.00005 41 4YY 0.00001 -0.00000 -0.00000 0.00002 -0.00003 42 4ZZ 0.00000 -0.00001 -0.00000 0.00000 0.00009 43 4XY -0.00000 0.00000 -0.00000 -0.00001 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 45 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00006 46 4 C 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00005 47 2S 0.00000 -0.00000 -0.00000 0.00001 -0.00020 48 2PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 49 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00001 51 3S -0.00000 -0.00004 0.00007 -0.00001 0.00243 52 3PX -0.00000 -0.00002 0.00001 -0.00001 -0.00059 53 3PY -0.00002 -0.00001 0.00001 0.00001 0.00113 54 3PZ -0.00003 0.00004 -0.00003 0.00007 -0.00066 55 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 56 4YY -0.00001 -0.00000 -0.00000 -0.00000 0.00000 57 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 58 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00006 59 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 61 5 C 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00001 62 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00004 63 2PX -0.00000 0.00000 -0.00000 -0.00000 0.00001 64 2PY -0.00000 -0.00000 -0.00000 0.00000 -0.00001 65 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 66 3S -0.00003 0.00002 -0.00003 0.00006 -0.00117 67 3PX 0.00002 -0.00001 0.00002 -0.00002 0.00063 68 3PY -0.00000 -0.00000 -0.00001 0.00001 -0.00077 69 3PZ -0.00000 0.00001 -0.00004 0.00002 -0.00007 70 4XX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 71 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 72 4ZZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 73 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 76 6 C 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00005 77 2S 0.00000 -0.00001 -0.00001 0.00000 -0.00021 78 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 79 2PY 0.00000 -0.00001 0.00001 -0.00000 0.00001 80 2PZ 0.00000 -0.00001 0.00000 -0.00000 -0.00001 81 3S 0.00000 0.00003 0.00017 -0.00003 0.00243 82 3PX -0.00001 0.00001 -0.00006 0.00002 -0.00093 83 3PY -0.00002 0.00003 0.00011 -0.00002 0.00070 84 3PZ 0.00000 0.00004 0.00003 -0.00002 0.00084 85 4XX 0.00000 -0.00001 -0.00000 0.00000 -0.00002 86 4YY -0.00000 -0.00000 0.00001 -0.00000 -0.00001 87 4ZZ -0.00000 -0.00000 0.00000 -0.00000 -0.00002 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.00007 89 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00003 90 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 91 7 C 1S 0.00000 0.00001 0.00001 -0.00000 -0.00001 92 2S 0.00001 0.00002 0.00004 -0.00000 -0.00008 93 2PX -0.00001 0.00001 0.00004 -0.00000 0.00007 94 2PY 0.00000 0.00003 0.00002 -0.00000 -0.00012 95 2PZ -0.00000 0.00002 0.00001 -0.00001 -0.00001 96 3S -0.00004 -0.00006 -0.00039 -0.00005 -0.00130 97 3PX 0.00003 -0.00003 -0.00015 0.00005 -0.00086 98 3PY 0.00002 -0.00009 0.00004 -0.00001 0.00126 99 3PZ -0.00002 -0.00000 -0.00012 -0.00001 -0.00008 100 4XX 0.00001 0.00003 0.00003 -0.00001 -0.00006 101 4YY 0.00001 0.00003 0.00003 0.00000 -0.00006 102 4ZZ 0.00000 0.00002 0.00002 -0.00001 0.00009 103 4XY -0.00000 -0.00000 0.00001 -0.00000 0.00001 104 4XZ 0.00000 0.00001 -0.00000 0.00001 -0.00005 105 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00003 106 8 H 1S 0.00001 0.00002 0.00004 -0.00000 -0.00012 107 2S -0.00001 0.00002 -0.00008 0.00002 -0.00025 108 9 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 109 2S -0.00000 0.00002 0.00002 -0.00001 0.00036 110 10 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 111 2S -0.00000 0.00000 -0.00000 0.00000 -0.00022 112 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 113 2S 0.00000 -0.00000 0.00001 -0.00002 0.00037 114 12 H 1S 0.00001 -0.00000 -0.00000 -0.00000 -0.00011 115 2S -0.00001 0.00003 -0.00002 0.00001 -0.00027 116 13 H 1S -0.00001 0.00000 -0.00003 0.00003 0.00002 117 2S -0.00009 -0.00001 -0.00003 -0.00009 0.00254 118 14 H 1S -0.00001 0.00004 -0.00001 0.00001 0.00003 119 2S -0.00009 -0.00008 -0.00001 -0.00010 0.00248 120 15 Cl 1S 0.99600 0.00000 -0.00000 -0.00000 -0.00001 121 2S 0.01516 0.00000 -0.00000 0.00000 -0.00005 122 2PX 0.00001 0.00000 0.00000 0.00000 -0.00004 123 2PY 0.00001 0.00000 -0.00000 0.00000 -0.00002 124 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00001 125 3S -0.02102 0.00001 -0.00000 0.00001 -0.00030 126 3PX -0.00003 0.00000 -0.00000 -0.00001 0.00015 127 3PY -0.00001 -0.00000 0.00000 -0.00001 0.00008 128 3PZ -0.00001 0.00000 -0.00000 -0.00001 0.00005 129 4S 0.00157 -0.00004 0.00002 -0.00003 0.00109 130 4PX 0.00001 -0.00003 0.00001 -0.00003 0.00081 131 4PY 0.00000 -0.00000 0.00000 0.00001 0.00024 132 4PZ 0.00000 -0.00002 0.00000 -0.00000 0.00020 133 5XX 0.00755 -0.00000 0.00000 -0.00002 0.00025 134 5YY 0.00756 0.00001 -0.00000 0.00000 -0.00008 135 5ZZ 0.00756 0.00001 -0.00000 0.00000 -0.00009 136 5XY -0.00000 -0.00000 -0.00000 -0.00001 0.00016 137 5XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00011 138 5YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00004 139 16 N 1S 0.00000 0.00267 -0.00002 0.99283 -0.00010 140 2S 0.00001 0.00035 0.00045 0.03458 -0.00041 141 2PX 0.00000 0.00006 0.00050 0.00196 0.00005 142 2PY 0.00000 0.00001 -0.00007 -0.00031 0.00009 143 2PZ 0.00000 -0.00004 -0.00045 -0.00180 0.00005 144 3S -0.00010 -0.00114 -0.00194 0.00643 0.00252 145 3PX -0.00005 -0.00045 -0.00030 0.00090 -0.00013 146 3PY 0.00001 -0.00000 0.00010 -0.00021 -0.00086 147 3PZ 0.00004 0.00033 0.00033 -0.00090 -0.00080 148 4XX -0.00000 -0.00011 0.00044 -0.00744 -0.00015 149 4YY -0.00000 0.00012 0.00001 -0.00822 -0.00015 150 4ZZ -0.00000 -0.00006 0.00033 -0.00761 -0.00023 151 4XY -0.00000 0.00004 -0.00006 -0.00011 0.00016 152 4XZ 0.00001 0.00023 -0.00043 -0.00081 0.00002 153 4YZ -0.00000 -0.00002 0.00004 0.00011 0.00014 154 17 N 1S -0.00000 0.99269 -0.00336 -0.00277 -0.00000 155 2S -0.00000 0.03478 0.00015 0.00021 0.00002 156 2PX 0.00000 0.00003 -0.00015 0.00008 0.00002 157 2PY 0.00000 0.00002 0.00003 0.00000 0.00001 158 2PZ 0.00000 -0.00001 0.00014 -0.00006 0.00001 159 3S 0.00007 0.00521 -0.00213 -0.00193 -0.00068 160 3PX -0.00007 0.00003 -0.00245 0.00231 0.00084 161 3PY 0.00000 -0.00005 0.00027 -0.00026 0.00012 162 3PZ 0.00006 -0.00006 0.00211 -0.00199 -0.00057 163 4XX -0.00000 -0.00795 -0.00122 -0.00119 -0.00003 164 4YY -0.00001 -0.00840 0.00019 0.00018 -0.00002 165 4ZZ -0.00000 -0.00806 -0.00090 -0.00083 0.00002 166 4XY -0.00000 -0.00006 0.00022 0.00017 -0.00002 167 4XZ -0.00000 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0.84642 157 2PY 0.78335 158 2PZ 0.82918 159 3S 0.47859 160 3PX 0.15550 161 3PY 0.43695 162 3PZ 0.23113 163 4XX 0.01799 164 4YY -0.01830 165 4ZZ 0.01380 166 4XY 0.02501 167 4XZ 0.01426 168 4YZ 0.01867 169 18 N 1S 1.99270 170 2S 0.83269 171 2PX 0.77143 172 2PY 0.75292 173 2PZ 0.77089 174 3S 1.04260 175 3PX 0.41494 176 3PY 0.50770 177 3PZ 0.43790 178 4XX -0.01025 179 4YY -0.01795 180 4ZZ -0.01232 181 4XY 0.00846 182 4XZ 0.01630 183 4YZ 0.00661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200965 0.379134 -0.057058 0.006757 0.000309 0.006904 2 C 0.379134 4.582678 0.522454 -0.018885 -0.033207 -0.017595 3 C -0.057058 0.522454 4.991036 0.527486 -0.036793 -0.045087 4 C 0.006757 -0.018885 0.527486 4.885450 0.534835 -0.028047 5 C 0.000309 -0.033207 -0.036793 0.534835 4.877162 0.544207 6 C 0.006904 -0.017595 -0.045087 -0.028047 0.544207 4.886264 7 C -0.058471 0.525113 -0.046037 -0.044410 -0.036879 0.516299 8 H -0.008908 -0.041478 0.005831 0.000230 0.004657 -0.042176 9 H -0.000180 0.003424 0.000729 0.004382 -0.041408 0.361957 10 H 0.000006 0.000606 0.004603 -0.041571 0.362587 -0.041468 11 H -0.000179 0.003440 -0.038209 0.361871 -0.041287 0.004377 12 H -0.009351 -0.041194 0.358785 -0.043102 0.004625 0.000237 13 H 0.364446 -0.022908 -0.004759 0.000042 0.000009 -0.000171 14 H 0.364304 -0.023796 0.004206 -0.000167 0.000007 0.000051 15 Cl 0.075021 -0.033813 -0.002603 -0.000091 0.000076 -0.000138 16 N 0.034037 -0.001373 -0.001294 -0.000073 0.000045 -0.000012 17 N -0.004016 -0.003937 -0.000103 -0.000009 0.000013 -0.000117 18 N -0.002001 -0.001977 0.000139 0.000025 -0.000141 -0.000210 7 8 9 10 11 12 1 C -0.058471 -0.008908 -0.000180 0.000006 -0.000179 -0.009351 2 C 0.525113 -0.041478 0.003424 0.000606 0.003440 -0.041194 3 C -0.046037 0.005831 0.000729 0.004603 -0.038209 0.358785 4 C -0.044410 0.000230 0.004382 -0.041571 0.361871 -0.043102 5 C -0.036879 0.004657 -0.041408 0.362587 -0.041287 0.004625 6 C 0.516299 -0.042176 0.361957 -0.041468 0.004377 0.000237 7 C 4.985328 0.357110 -0.038073 0.004610 0.000724 0.005778 8 H 0.357110 0.569900 -0.005150 -0.000161 0.000015 -0.000151 9 H -0.038073 -0.005150 0.567592 -0.005194 -0.000167 0.000015 10 H 0.004610 -0.000161 -0.005194 0.568395 -0.005108 -0.000162 11 H 0.000724 0.000015 -0.000167 -0.005108 0.567612 -0.005191 12 H 0.005778 -0.000151 0.000015 -0.000162 -0.005191 0.571018 13 H 0.004292 0.000077 0.000002 -0.000000 -0.000005 0.005091 14 H -0.004568 0.005171 -0.000005 -0.000000 0.000002 0.000039 15 Cl -0.002517 0.000084 0.000001 -0.000000 0.000000 0.000497 16 N -0.005044 -0.000389 -0.000000 0.000000 -0.000000 0.000062 17 N -0.000924 0.000100 0.000000 -0.000000 -0.000000 0.000012 18 N 0.008859 0.002422 -0.000003 -0.000000 -0.000000 -0.000001 13 14 15 16 17 18 1 C 0.364446 0.364304 0.075021 0.034037 -0.004016 -0.002001 2 C -0.022908 -0.023796 -0.033813 -0.001373 -0.003937 -0.001977 3 C -0.004759 0.004206 -0.002603 -0.001294 -0.000103 0.000139 4 C 0.000042 -0.000167 -0.000091 -0.000073 -0.000009 0.000025 5 C 0.000009 0.000007 0.000076 0.000045 0.000013 -0.000141 6 C -0.000171 0.000051 -0.000138 -0.000012 -0.000117 -0.000210 7 C 0.004292 -0.004568 -0.002517 -0.005044 -0.000924 0.008859 8 H 0.000077 0.005171 0.000084 -0.000389 0.000100 0.002422 9 H 0.000002 -0.000005 0.000001 -0.000000 0.000000 -0.000003 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000005 0.000002 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.005091 0.000039 0.000497 0.000062 0.000012 -0.000001 13 H 0.486807 -0.026936 -0.024428 -0.004989 0.000264 0.000040 14 H -0.026936 0.489895 -0.023881 -0.004926 -0.000460 0.000231 15 Cl -0.024428 -0.023881 17.630777 0.001743 -0.000003 -0.000019 16 N -0.004989 -0.004926 0.001743 7.203446 0.470064 -0.132772 17 N 0.000264 -0.000460 -0.000003 0.470064 5.642031 0.558314 18 N 0.000040 0.000231 -0.000019 -0.132772 0.558314 7.081715 Mulliken charges: 1 1 C -0.291718 2 C 0.223315 3 C -0.183326 4 C -0.144724 5 C -0.138816 6 C -0.145276 7 C -0.171187 8 H 0.152815 9 H 0.152079 10 H 0.152859 11 H 0.152106 12 H 0.152992 13 H 0.223126 14 H 0.220834 15 Cl -0.620706 16 N -0.558525 17 N 0.338771 18 N -0.514620 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.152242 2 C 0.223315 3 C -0.030334 4 C 0.007382 5 C 0.014043 6 C 0.006803 7 C -0.018373 15 Cl -0.620706 16 N -0.558525 17 N 0.338771 18 N -0.514620 Electronic spatial extent (au): = 2258.7649 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4729 Y= -7.2691 Z= 0.8516 Tot= 8.1010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.6576 YY= -87.2765 ZZ= -71.6845 XY= -17.5907 XZ= -2.5993 YZ= -3.4727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7847 YY= 3.5964 ZZ= 19.1884 XY= -17.5907 XZ= -2.5993 YZ= -3.4727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.9623 YYY= -52.4093 ZZZ= -0.0673 XYY= -14.6852 XXY= -30.2550 XXZ= 20.5857 XZZ= -1.0717 YZZ= -13.6537 YYZ= -2.4970 XYZ= 8.7025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1862.2475 YYYY= -1307.5223 ZZZZ= -354.6954 XXXY= -88.3539 XXXZ= -10.7064 YYYX= -99.3427 YYYZ= -34.6572 ZZZX= -12.3850 ZZZY= -13.6474 XXYY= -484.1497 XXZZ= -314.2364 YYZZ= -277.7720 XXYZ= 33.7083 YYXZ= 17.8869 ZZXY= -22.1192 N-N= 6.124091077437D+02 E-N=-3.343683605015D+03 KE= 8.898170990600D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.466571 136.907423 2 O -14.440717 21.958504 3 O -14.309054 21.964485 4 O -14.304282 21.964254 5 O -10.246403 15.887546 6 O -10.204505 15.880870 7 O -10.196620 15.880238 8 O -10.195947 15.878605 9 O -10.195678 15.879499 10 O -10.193149 15.882367 11 O -10.192907 15.882514 12 O -9.380761 21.550889 13 O -7.141321 20.545582 14 O -7.137008 20.554150 15 O -7.137003 20.554557 16 O -1.055773 2.369549 17 O -0.886797 2.348552 18 O -0.861196 1.496127 19 O -0.782876 1.609946 20 O -0.748636 1.602504 21 O -0.726219 2.763377 22 O -0.674493 1.828936 23 O -0.608923 1.429935 24 O -0.585105 1.456667 25 O -0.515068 1.020760 26 O -0.473558 1.234567 27 O -0.465795 1.357281 28 O -0.440482 1.540526 29 O -0.434841 1.587538 30 O -0.424857 1.530231 31 O -0.423461 1.297265 32 O -0.416761 1.835156 33 O -0.407803 1.412425 34 O -0.374749 1.252426 35 O -0.362154 1.769013 36 O -0.353675 1.475528 37 O -0.343200 1.397719 38 O -0.307908 1.585322 39 O -0.259913 2.018838 40 O -0.259101 1.769075 41 O -0.253288 1.569487 42 O -0.240617 1.689105 43 O -0.193654 1.759025 44 O -0.192018 1.730184 45 V -0.065682 1.786837 46 V -0.002901 1.366134 47 V 0.029360 1.597178 48 V 0.087428 2.216237 49 V 0.095798 2.135671 50 V 0.097123 1.015775 51 V 0.126805 1.108588 52 V 0.136278 0.969442 53 V 0.164272 1.345349 54 V 0.170713 1.529049 55 V 0.181324 1.020694 56 V 0.191719 1.287373 57 V 0.195889 1.226299 58 V 0.248522 1.713874 59 V 0.298283 2.945795 60 V 0.304171 1.494812 61 V 0.314540 1.504991 62 V 0.341806 1.674568 63 V 0.347403 1.721849 64 V 0.398666 2.335851 65 V 0.443431 1.752584 66 V 0.451657 2.516551 67 V 0.474498 2.084835 68 V 0.489525 1.644396 69 V 0.495762 2.298601 70 V 0.509252 2.323335 71 V 0.531263 2.272133 72 V 0.540620 2.427636 73 V 0.555979 2.045831 74 V 0.557471 2.151716 75 V 0.578872 2.227569 76 V 0.588679 1.969884 77 V 0.596176 2.215691 78 V 0.604204 1.994349 79 V 0.613786 2.016249 80 V 0.620252 2.114880 81 V 0.635461 2.469071 82 V 0.657725 2.263006 83 V 0.663532 2.271207 84 V 0.678595 2.513472 85 V 0.699711 2.518763 86 V 0.718128 2.288132 87 V 0.746544 2.425892 88 V 0.766512 2.461899 89 V 0.780104 2.579685 90 V 0.807581 2.549749 91 V 0.817695 2.673186 92 V 0.824235 2.699973 93 V 0.836342 2.667176 94 V 0.844191 2.720974 95 V 0.854659 2.736593 96 V 0.869406 2.586925 97 V 0.874692 2.562767 98 V 0.879461 2.621477 99 V 0.908939 2.655316 100 V 0.913437 2.648083 101 V 0.918492 2.635645 102 V 0.943368 2.595676 103 V 0.947767 2.712374 104 V 0.956451 2.641952 105 V 0.975996 2.522818 106 V 0.996852 2.646079 107 V 1.007544 2.602126 108 V 1.018188 2.602745 109 V 1.063617 3.890725 110 V 1.098049 2.408524 111 V 1.107014 2.328467 112 V 1.155831 2.368985 113 V 1.166089 2.457034 114 V 1.188519 2.645292 115 V 1.248712 2.398888 116 V 1.291602 2.654976 117 V 1.316176 2.500193 118 V 1.350648 2.565908 119 V 1.381431 2.586344 120 V 1.421074 2.672392 121 V 1.435666 2.599560 122 V 1.440844 2.599181 123 V 1.456186 2.582560 124 V 1.470487 2.806185 125 V 1.472213 2.728005 126 V 1.475227 2.754497 127 V 1.488284 2.670998 128 V 1.490060 2.716720 129 V 1.506835 2.692040 130 V 1.517455 2.730960 131 V 1.590095 2.722276 132 V 1.721041 2.904700 133 V 1.757390 2.938396 134 V 1.780640 2.910356 135 V 1.810025 3.232468 136 V 1.843114 3.203737 137 V 1.874840 3.057117 138 V 1.916697 3.083272 139 V 1.932697 3.382701 140 V 1.949189 3.176725 141 V 1.973280 3.488428 142 V 2.013409 3.535644 143 V 2.044203 3.559738 144 V 2.069163 3.311157 145 V 2.086813 3.323583 146 V 2.125960 3.358093 147 V 2.143532 3.446284 148 V 2.150222 3.423118 149 V 2.158520 3.390878 150 V 2.182735 3.460088 151 V 2.197206 3.617162 152 V 2.223755 3.437701 153 V 2.293783 3.570610 154 V 2.309037 3.570571 155 V 2.341474 3.836824 156 V 2.375823 3.817401 157 V 2.426914 3.743743 158 V 2.431710 3.739180 159 V 2.569414 4.222608 160 V 2.586079 4.048279 161 V 2.645455 3.928204 162 V 2.708333 4.629858 163 V 2.723106 4.626384 164 V 2.740702 4.534820 165 V 2.746792 4.577051 166 V 2.803669 4.573224 167 V 2.875194 4.530959 168 V 2.968174 4.364271 169 V 2.986869 4.414798 170 V 3.069141 4.982327 171 V 3.110710 7.001184 172 V 3.404001 5.244831 173 V 3.579376 9.028480 174 V 3.688806 9.312270 175 V 4.085383 10.200070 176 V 4.119237 10.194478 177 V 4.146175 10.270435 178 V 4.239229 10.157497 179 V 4.253389 11.859529 180 V 4.315519 12.810864 181 V 4.338557 10.165858 182 V 4.422924 10.662890 183 V 4.706724 10.470615 Total kinetic energy from orbitals= 8.898170990600D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/557190/Gau-911.EIn" output file "/scratch/webmo-13362/557190/Gau-911.EOu" message file "/scratch/webmo-13362/557190/Gau-911.EMs" fchk file "/scratch/webmo-13362/557190/Gau-911.EFC" mat. el file "/scratch/webmo-13362/557190/Gau-911.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/557190/Gau-911.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 59 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 59 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 59 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 155 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 155 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 155 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 177 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 18 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 32 to matrix element file. Write BOND TYPES from file 0 offset 0 length 32 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 18 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 18 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 18 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 18 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 18 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 72 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 18 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 18 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 18 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 18 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 18 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 18 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 18 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 18 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 54 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 54 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 16836 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 16836 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 16836 length 16836 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 16836 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 33489 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 50508 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 183 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 33489 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 16836 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 16836 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 16836 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 16836 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: C7H7N3Cl azide + benzyl chloride SN2 TS NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.24635 2 C 1 s Val( 2s) 1.12301 -0.21501 3 C 1 s Ryd( 3s) 0.00121 1.21002 4 C 1 s Ryd( 4s) 0.00003 4.26795 5 C 1 px Val( 2p) 0.84569 -0.09572 6 C 1 px Ryd( 3p) 0.00407 0.71815 7 C 1 py Val( 2p) 1.01396 -0.07428 8 C 1 py Ryd( 3p) 0.00364 0.65864 9 C 1 pz Val( 2p) 1.23910 -0.09532 10 C 1 pz Ryd( 3p) 0.00460 0.88273 11 C 1 dxy Ryd( 3d) 0.00103 2.14899 12 C 1 dxz Ryd( 3d) 0.00063 1.88541 13 C 1 dyz Ryd( 3d) 0.00120 2.11067 14 C 1 dx2y2 Ryd( 3d) 0.00074 1.91005 15 C 1 dz2 Ryd( 3d) 0.00120 2.03042 16 C 2 s Cor( 1s) 2.00000 -10.20446 17 C 2 s Val( 2s) 0.88833 -0.06990 18 C 2 s Ryd( 3s) 0.00058 1.05785 19 C 2 s Ryd( 4s) 0.00009 4.32900 20 C 2 px Val( 2p) 1.04830 -0.07048 21 C 2 px Ryd( 3p) 0.00245 0.90391 22 C 2 py Val( 2p) 1.06810 -0.05457 23 C 2 py Ryd( 3p) 0.00362 1.01973 24 C 2 pz Val( 2p) 1.09495 -0.02492 25 C 2 pz Ryd( 3p) 0.00422 1.06491 26 C 2 dxy Ryd( 3d) 0.00077 2.25109 27 C 2 dxz Ryd( 3d) 0.00066 2.20255 28 C 2 dyz Ryd( 3d) 0.00070 2.28227 29 C 2 dx2y2 Ryd( 3d) 0.00050 1.99882 30 C 2 dz2 Ryd( 3d) 0.00074 2.27670 31 C 3 s Cor( 1s) 2.00000 -10.19563 32 C 3 s Val( 2s) 0.96057 -0.08702 33 C 3 s Ryd( 3s) 0.00055 1.20852 34 C 3 s Ryd( 4s) 0.00007 4.09018 35 C 3 px Val( 2p) 1.04489 -0.06948 36 C 3 px Ryd( 3p) 0.00227 0.78356 37 C 3 py Val( 2p) 1.02914 -0.03240 38 C 3 py Ryd( 3p) 0.00248 0.71643 39 C 3 pz Val( 2p) 1.14640 -0.04015 40 C 3 pz Ryd( 3p) 0.00434 1.00003 41 C 3 dxy Ryd( 3d) 0.00064 2.30191 42 C 3 dxz Ryd( 3d) 0.00079 2.07888 43 C 3 dyz Ryd( 3d) 0.00065 2.22287 44 C 3 dx2y2 Ryd( 3d) 0.00056 1.99022 45 C 3 dz2 Ryd( 3d) 0.00078 2.19602 46 C 4 s Cor( 1s) 2.00000 -10.19318 47 C 4 s Val( 2s) 0.97074 -0.09535 48 C 4 s Ryd( 3s) 0.00050 1.29923 49 C 4 s Ryd( 4s) 0.00005 3.96644 50 C 4 px Val( 2p) 1.02728 -0.05812 51 C 4 px Ryd( 3p) 0.00221 0.66231 52 C 4 py Val( 2p) 1.09223 -0.04861 53 C 4 py Ryd( 3p) 0.00337 0.82870 54 C 4 pz Val( 2p) 1.14080 -0.03661 55 C 4 pz Ryd( 3p) 0.00446 0.95765 56 C 4 dxy Ryd( 3d) 0.00064 2.26501 57 C 4 dxz Ryd( 3d) 0.00057 2.13549 58 C 4 dyz Ryd( 3d) 0.00094 2.15939 59 C 4 dx2y2 Ryd( 3d) 0.00058 1.96703 60 C 4 dz2 Ryd( 3d) 0.00074 2.19693 61 C 5 s Cor( 1s) 2.00000 -10.19587 62 C 5 s Val( 2s) 0.97501 -0.09951 63 C 5 s Ryd( 3s) 0.00044 1.28231 64 C 5 s Ryd( 4s) 0.00005 3.98026 65 C 5 px Val( 2p) 1.06752 -0.07656 66 C 5 px Ryd( 3p) 0.00253 0.81924 67 C 5 py Val( 2p) 1.11890 -0.06049 68 C 5 py Ryd( 3p) 0.00352 0.92853 69 C 5 pz Val( 2p) 1.04882 -0.00716 70 C 5 pz Ryd( 3p) 0.00370 0.69292 71 C 5 dxy Ryd( 3d) 0.00095 2.13281 72 C 5 dxz Ryd( 3d) 0.00065 2.16897 73 C 5 dyz Ryd( 3d) 0.00069 2.24064 74 C 5 dx2y2 Ryd( 3d) 0.00043 1.87479 75 C 5 dz2 Ryd( 3d) 0.00078 2.28223 76 C 6 s Cor( 1s) 2.00000 -10.19293 77 C 6 s Val( 2s) 0.97015 -0.09491 78 C 6 s Ryd( 3s) 0.00053 1.27703 79 C 6 s Ryd( 4s) 0.00005 3.99071 80 C 6 px Val( 2p) 1.05752 -0.06799 81 C 6 px Ryd( 3p) 0.00238 0.75398 82 C 6 py Val( 2p) 1.04033 -0.03217 83 C 6 py Ryd( 3p) 0.00310 0.68524 84 C 6 pz Val( 2p) 1.16033 -0.04219 85 C 6 pz Ryd( 3p) 0.00459 1.01248 86 C 6 dxy Ryd( 3d) 0.00066 2.27986 87 C 6 dxz Ryd( 3d) 0.00081 2.06753 88 C 6 dyz Ryd( 3d) 0.00066 2.21748 89 C 6 dx2y2 Ryd( 3d) 0.00053 1.99054 90 C 6 dz2 Ryd( 3d) 0.00082 2.17109 91 C 7 s Cor( 1s) 2.00000 -10.19658 92 C 7 s Val( 2s) 0.96197 -0.08783 93 C 7 s Ryd( 3s) 0.00065 1.17103 94 C 7 s Ryd( 4s) 0.00007 4.17385 95 C 7 px Val( 2p) 1.00903 -0.05783 96 C 7 px Ryd( 3p) 0.00242 0.69490 97 C 7 py Val( 2p) 1.08034 -0.05143 98 C 7 py Ryd( 3p) 0.00344 0.89323 99 C 7 pz Val( 2p) 1.12904 -0.03374 100 C 7 pz Ryd( 3p) 0.00421 0.94719 101 C 7 dxy Ryd( 3d) 0.00064 2.28120 102 C 7 dxz Ryd( 3d) 0.00056 2.15496 103 C 7 dyz Ryd( 3d) 0.00093 2.17175 104 C 7 dx2y2 Ryd( 3d) 0.00058 1.96368 105 C 7 dz2 Ryd( 3d) 0.00073 2.22382 106 H 8 s Val( 1s) 0.74875 0.11596 107 H 8 s Ryd( 2s) 0.00127 0.59844 108 H 9 s Val( 1s) 0.74974 0.11719 109 H 9 s Ryd( 2s) 0.00077 0.57990 110 H 10 s Val( 1s) 0.75094 0.11618 111 H 10 s Ryd( 2s) 0.00075 0.57921 112 H 11 s Val( 1s) 0.74972 0.11703 113 H 11 s Ryd( 2s) 0.00077 0.57945 114 H 12 s Val( 1s) 0.75186 0.11230 115 H 12 s Ryd( 2s) 0.00101 0.59019 116 H 13 s Val( 1s) 0.72445 0.13118 117 H 13 s Ryd( 2s) 0.00071 0.62945 118 H 14 s Val( 1s) 0.72640 0.12834 119 H 14 s Ryd( 2s) 0.00080 0.62635 120 Cl 15 s Cor( 1s) 2.00000 -101.24749 121 Cl 15 s Cor( 2s) 2.00000 -9.59941 122 Cl 15 s Val( 3s) 1.97320 -0.70635 123 Cl 15 s Ryd( 4s) 0.00030 0.55229 124 Cl 15 s Ryd( 5s) 0.00000 4.30076 125 Cl 15 px Cor( 2p) 2.00000 -7.14036 126 Cl 15 px Val( 3p) 1.71333 -0.24310 127 Cl 15 px Ryd( 4p) 0.00077 0.56868 128 Cl 15 py Cor( 2p) 2.00000 -7.13764 129 Cl 15 py Val( 3p) 1.94317 -0.25476 130 Cl 15 py Ryd( 4p) 0.00019 0.52824 131 Cl 15 pz Cor( 2p) 2.00000 -7.13727 132 Cl 15 pz Val( 3p) 1.97483 -0.25710 133 Cl 15 pz Ryd( 4p) 0.00018 0.52113 134 Cl 15 dxy Ryd( 3d) 0.00031 1.02455 135 Cl 15 dxz Ryd( 3d) 0.00019 0.99146 136 Cl 15 dyz Ryd( 3d) 0.00005 0.95695 137 Cl 15 dx2y2 Ryd( 3d) 0.00029 1.01601 138 Cl 15 dz2 Ryd( 3d) 0.00015 0.97903 139 N 16 s Cor( 1s) 2.00000 -14.30411 140 N 16 s Val( 2s) 1.63144 -0.38883 141 N 16 s Ryd( 3s) 0.00436 1.34630 142 N 16 s Ryd( 4s) 0.00002 3.59212 143 N 16 px Val( 2p) 1.20028 -0.07742 144 N 16 px Ryd( 3p) 0.00341 0.85343 145 N 16 py Val( 2p) 1.31985 -0.13319 146 N 16 py Ryd( 3p) 0.00361 0.87665 147 N 16 pz Val( 2p) 1.29033 -0.09973 148 N 16 pz Ryd( 3p) 0.00280 0.77857 149 N 16 dxy Ryd( 3d) 0.00160 2.06353 150 N 16 dxz Ryd( 3d) 0.00225 2.42671 151 N 16 dyz Ryd( 3d) 0.00161 2.01864 152 N 16 dx2y2 Ryd( 3d) 0.00142 2.09488 153 N 16 dz2 Ryd( 3d) 0.00252 2.09175 154 N 17 s Cor( 1s) 2.00000 -14.44068 155 N 17 s Val( 2s) 1.08577 -0.30870 156 N 17 s Ryd( 4s) 0.00057 3.57518 157 N 17 s Ryd( 3s) 0.00021 0.98650 158 N 17 px Val( 2p) 1.23328 -0.17002 159 N 17 px Ryd( 3p) 0.01019 1.00096 160 N 17 py Val( 2p) 1.26125 -0.22001 161 N 17 py Ryd( 3p) 0.00104 0.80944 162 N 17 pz Val( 2p) 1.23995 -0.18162 163 N 17 pz Ryd( 3p) 0.00815 0.94128 164 N 17 dxy Ryd( 3d) 0.00349 2.01952 165 N 17 dxz Ryd( 3d) 0.00163 2.91787 166 N 17 dyz Ryd( 3d) 0.00255 1.95903 167 N 17 dx2y2 Ryd( 3d) 0.00206 2.22277 168 N 17 dz2 Ryd( 3d) 0.00472 2.12809 169 N 18 s Cor( 1s) 2.00000 -14.30885 170 N 18 s Val( 2s) 1.63899 -0.38186 171 N 18 s Ryd( 3s) 0.00406 1.32239 172 N 18 s Ryd( 4s) 0.00001 3.38929 173 N 18 px Val( 2p) 1.23467 -0.08166 174 N 18 px Ryd( 3p) 0.00277 0.73272 175 N 18 py Val( 2p) 1.26522 -0.13201 176 N 18 py Ryd( 3p) 0.00369 0.80387 177 N 18 pz Val( 2p) 1.24776 -0.09350 178 N 18 pz Ryd( 3p) 0.00306 0.74137 179 N 18 dxy Ryd( 3d) 0.00194 2.02185 180 N 18 dxz Ryd( 3d) 0.00248 2.40570 181 N 18 dyz Ryd( 3d) 0.00147 1.97172 182 N 18 dx2y2 Ryd( 3d) 0.00167 2.08523 183 N 18 dz2 Ryd( 3d) 0.00262 2.08983 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.24011 1.99999 4.22177 0.01834 6.24011 C 2 -0.11400 2.00000 4.09968 0.01432 6.11400 C 3 -0.19412 2.00000 4.18100 0.01313 6.19412 C 4 -0.24510 2.00000 4.23105 0.01406 6.24510 C 5 -0.22398 2.00000 4.21026 0.01373 6.22398 C 6 -0.24244 2.00000 4.22832 0.01412 6.24244 C 7 -0.19460 2.00000 4.18037 0.01423 6.19460 H 8 0.24999 0.00000 0.74875 0.00127 0.75001 H 9 0.24949 0.00000 0.74974 0.00077 0.75051 H 10 0.24831 0.00000 0.75094 0.00075 0.75169 H 11 0.24951 0.00000 0.74972 0.00077 0.75049 H 12 0.24713 0.00000 0.75186 0.00101 0.75287 H 13 0.27485 0.00000 0.72445 0.00071 0.72515 H 14 0.27280 0.00000 0.72640 0.00080 0.72720 Cl 15 -0.60694 9.99999 7.60452 0.00243 17.60694 N 16 -0.46551 2.00000 5.44191 0.02361 7.46551 N 17 0.14513 2.00000 4.82025 0.03462 6.85487 N 18 -0.41041 2.00000 5.38663 0.02378 7.41041 ==================================================================== * Total * -1.00000 29.99996 57.80760 0.19244 88.00000 Natural Population --------------------------------------------------------- Core 29.99996 ( 99.9999% of 30) Valence 57.80760 ( 99.6683% of 58) Natural Minimal Basis 87.80756 ( 99.7813% of 88) Natural Rydberg Basis 0.19244 ( 0.2187% of 88) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.12)2p( 3.10)3p( 0.01) C 2 [core]2s( 0.89)2p( 3.21)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.22)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 5 [core]2s( 0.98)2p( 3.24)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.22)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) H 13 1s( 0.72) H 14 1s( 0.73) Cl 15 [core]3s( 1.97)3p( 5.63) N 16 [core]2s( 1.63)2p( 3.81)3p( 0.01)3d( 0.01) N 17 [core]2s( 1.09)2p( 3.73)3p( 0.02)3d( 0.01) N 18 [core]2s( 1.64)2p( 3.75)3p( 0.01)3d( 0.01) 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 83.25965 4.74035 15 19 0 10 5 6 2 2 1.88 83.25965 4.74035 15 19 0 10 5 6 3 2 1.75 83.25965 4.74035 15 19 0 10 5 6 4 2 1.67 83.93846 4.06154 15 20 0 9 4 6 5 2 1.65 84.59457 3.40543 15 21 0 8 3 6 6 2 1.63 84.59457 3.40543 15 21 0 8 3 6 7 2 1.61 84.23549 3.76451 15 20 0 9 3 6 8 2 1.60 84.81738 3.18262 15 21 0 8 2 6 9 2 1.59 84.81738 3.18262 15 21 0 8 2 6 10 3 1.60 84.81738 3.18262 15 21 0 8 2 6 11 2 1.60 84.81738 3.18262 15 21 0 8 2 6 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 29.99996 (100.000% of 30) Valence Lewis 54.81743 ( 94.513% of 58) ================== ============================= Total Lewis 84.81738 ( 96.383% of 88) ----------------------------------------------------- Valence non-Lewis 3.05536 ( 3.472% of 88) Rydberg non-Lewis 0.12726 ( 0.145% of 88) ================== ============================= Total non-Lewis 3.18262 ( 3.617% of 88) ------------------------------------------------------- (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)Cl 15 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 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 2)Cl 15 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 10. (2.00000) CR ( 3)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 11. (2.00000) CR ( 4)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 5)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) N 16 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 14. (2.00000) CR ( 1) N 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1) N 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99921) LP ( 1)Cl 15 s( 84.80%)p 0.18( 15.20%)d 0.00( 0.00%) 0.0000 0.0000 0.9209 0.0014 0.0000 0.0000 -0.0826 0.0020 0.0000 -0.3507 -0.0003 0.0000 -0.1487 0.0001 0.0000 0.0002 -0.0002 0.0011 -0.0004 17. (1.99849) LP ( 2)Cl 15 s( 0.19%)p99.99( 99.81%)d 0.01( 0.00%) 0.0000 0.0000 0.0435 0.0001 0.0000 0.0000 -0.1811 -0.0007 0.0000 -0.2463 -0.0011 0.0000 0.9511 0.0046 -0.0008 0.0024 0.0011 -0.0001 0.0013 18. (1.99421) LP ( 3)Cl 15 s( 8.38%)p10.93( 91.62%)d 0.00( 0.00%) 0.0000 0.0000 0.2895 0.0007 0.0000 0.0000 -0.4729 -0.0009 0.0000 0.8248 0.0025 0.0000 0.1103 0.0004 0.0019 0.0001 0.0010 -0.0023 -0.0001 19. (1.61328) LP ( 4)Cl 15 s( 6.63%)p14.09( 93.35%)d 0.00( 0.02%) 0.0000 0.0000 0.2573 -0.0073 -0.0002 0.0000 0.8582 -0.0085 0.0000 0.3687 -0.0031 0.0000 0.2471 -0.0023 0.0088 0.0056 0.0024 0.0078 -0.0055 20. (1.94699) LP ( 1) N 16 s( 70.69%)p 0.41( 29.28%)d 0.00( 0.03%) 0.0000 0.8406 0.0163 0.0002 -0.3516 0.0065 0.1188 -0.0040 0.3936 -0.0091 0.0051 0.0138 -0.0044 -0.0052 -0.0054 21. (1.38019) LP ( 2) N 16 s( 0.04%)p99.99( 99.73%)d 5.94( 0.23%) 0.0000 0.0195 -0.0026 0.0000 0.4713 -0.0005 -0.6628 0.0034 0.5795 -0.0043 -0.0257 0.0044 0.0182 0.0124 -0.0336 22. (1.26246) LP ( 3) N 16 s( 0.26%)p99.99( 99.53%)d 0.84( 0.22%) 0.0000 0.0496 0.0112 0.0008 -0.5588 0.0019 -0.7317 0.0076 -0.3841 0.0075 -0.0191 0.0046 0.0278 -0.0228 0.0220 23. (1.97270) LP ( 1) N 18 s( 70.04%)p 0.43( 29.93%)d 0.00( 0.03%) 0.0000 0.8367 0.0173 -0.0002 0.4129 -0.0126 -0.0438 0.0006 -0.3558 0.0105 0.0023 0.0155 -0.0013 -0.0089 -0.0025 24. (1.98588) BD ( 1) C 1- C 2 ( 48.65%) 0.6975* C 1 s( 36.03%)p 1.77( 63.89%)d 0.00( 0.08%) 0.0000 0.6000 -0.0154 -0.0018 0.4821 0.0155 -0.6330 -0.0237 -0.0700 -0.0024 -0.0254 -0.0038 0.0021 -0.0060 -0.0123 ( 51.35%) 0.7166* C 2 s( 32.30%)p 2.09( 67.64%)d 0.00( 0.06%) 0.0000 0.5683 -0.0011 0.0015 -0.5235 0.0000 0.6313 -0.0049 0.0611 -0.0001 -0.0221 -0.0036 0.0006 -0.0043 -0.0094 25. (1.99037) BD ( 1) C 1- H 13 ( 63.76%) 0.7985* C 1 s( 31.74%)p 2.15( 68.17%)d 0.00( 0.09%) 0.0000 0.5633 0.0042 0.0007 -0.3322 -0.0105 0.1992 0.0193 0.7288 -0.0035 -0.0071 -0.0171 0.0090 0.0008 0.0227 ( 36.24%) 0.6020* H 13 s(100.00%) 1.0000 0.0011 26. (1.99095) BD ( 1) C 1- H 14 ( 63.67%) 0.7980* C 1 s( 31.71%)p 2.15( 68.20%)d 0.00( 0.10%) 0.0000 0.5631 0.0055 0.0006 -0.0841 -0.0154 0.5372 0.0157 -0.6211 0.0081 -0.0044 -0.0001 -0.0258 -0.0110 0.0121 ( 36.33%) 0.6027* H 14 s(100.00%) 1.0000 0.0011 27. (1.97576) BD ( 1) C 2- C 3 ( 51.40%) 0.7169* C 2 s( 33.77%)p 1.96( 66.18%)d 0.00( 0.05%) 0.0000 0.5811 -0.0004 -0.0009 0.1109 -0.0072 -0.4929 0.0052 0.6375 0.0087 -0.0063 0.0016 -0.0181 -0.0070 0.0102 ( 48.60%) 0.6972* C 3 s( 34.95%)p 1.86( 64.98%)d 0.00( 0.06%) 0.0000 0.5912 -0.0036 -0.0030 -0.1321 -0.0134 0.5040 0.0146 -0.6148 0.0060 -0.0061 0.0019 -0.0200 -0.0074 0.0121 28. (1.97566) BD ( 1) C 2- C 7 ( 51.38%) 0.7168* C 2 s( 33.85%)p 1.95( 66.09%)d 0.00( 0.05%) 0.0000 0.5818 0.0006 -0.0008 0.3894 -0.0046 -0.1330 0.0078 -0.7011 -0.0066 -0.0061 -0.0164 0.0031 0.0026 0.0142 ( 48.62%) 0.6972* C 7 s( 35.01%)p 1.85( 64.92%)d 0.00( 0.07%) 0.0000 0.5917 -0.0035 -0.0032 -0.4100 -0.0130 0.1490 0.0158 0.6771 -0.0020 -0.0058 -0.0184 0.0030 0.0033 0.0161 29. (1.60284) BD ( 2) C 2- C 7 ( 52.27%) 0.7230* C 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0087 0.0021 0.0001 0.7494 -0.0036 0.5834 -0.0034 0.3127 0.0009 0.0012 -0.0056 -0.0071 0.0076 -0.0057 ( 47.73%) 0.6909* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0055 0.0005 0.0001 0.7480 -0.0033 0.5810 -0.0034 0.3202 -0.0014 -0.0068 0.0131 0.0093 0.0006 0.0108 30. (1.98124) BD ( 1) C 3- C 4 ( 50.21%) 0.7086* C 3 s( 35.86%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0000 0.5987 -0.0122 -0.0002 0.4994 0.0031 -0.6231 -0.0210 -0.0426 0.0306 -0.0222 -0.0049 0.0027 -0.0041 -0.0095 ( 49.79%) 0.7056* C 4 s( 35.50%)p 1.82( 64.44%)d 0.00( 0.07%) 0.0000 0.5957 -0.0089 -0.0005 -0.5048 -0.0174 0.6175 0.0049 0.0824 0.0326 -0.0228 -0.0025 -0.0003 -0.0057 -0.0102 31. (1.67845) BD ( 2) C 3- C 4 ( 48.93%) 0.6995* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0004 -0.0001 -0.7508 0.0064 -0.5804 0.0042 -0.3146 0.0028 0.0011 0.0039 0.0103 -0.0177 0.0060 ( 51.07%) 0.7146* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 0.0000 0.0000 -0.7543 0.0113 -0.5758 0.0087 -0.3144 0.0048 -0.0074 0.0097 -0.0002 0.0167 0.0049 32. (1.98269) BD ( 1) C 3- H 12 ( 62.45%) 0.7903* C 3 s( 29.11%)p 2.43( 70.81%)d 0.00( 0.07%) 0.0000 0.5394 0.0127 0.0025 -0.4103 0.0099 0.1399 -0.0083 0.7211 -0.0082 -0.0057 -0.0199 0.0058 0.0043 0.0163 ( 37.55%) 0.6128* H 12 s(100.00%) 1.0000 0.0019 33. (1.98170) BD ( 1) C 4- C 5 ( 50.06%) 0.7075* C 4 s( 35.07%)p 1.85( 64.87%)d 0.00( 0.06%) 0.0000 0.5921 -0.0079 -0.0006 0.4007 0.0230 -0.1520 -0.0294 -0.6809 -0.0013 -0.0055 -0.0179 0.0032 0.0031 0.0164 ( 49.94%) 0.7067* C 5 s( 35.17%)p 1.84( 64.77%)d 0.00( 0.07%) 0.0000 0.5930 -0.0079 -0.0006 -0.3803 0.0062 0.1166 -0.0234 0.6986 0.0278 -0.0072 -0.0187 0.0055 0.0034 0.0144 34. (1.98313) BD ( 1) C 4- H 11 ( 62.57%) 0.7910* C 4 s( 29.37%)p 2.40( 70.56%)d 0.00( 0.07%) 0.0000 0.5417 0.0136 0.0009 0.1188 -0.0019 -0.5122 0.0091 0.6549 -0.0120 -0.0057 0.0038 -0.0220 -0.0083 0.0116 ( 37.43%) 0.6118* H 11 s(100.00%) 1.0000 0.0016 35. (1.98189) BD ( 1) C 5- C 6 ( 49.95%) 0.7067* C 5 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 0.5949 -0.0083 -0.0006 -0.0964 0.0185 0.4790 -0.0072 -0.6366 -0.0312 -0.0073 0.0034 -0.0206 -0.0084 0.0096 ( 50.05%) 0.7075* C 6 s( 35.28%)p 1.83( 64.66%)d 0.00( 0.06%) 0.0000 0.5939 -0.0085 -0.0007 0.1265 0.0237 -0.5017 -0.0287 0.6144 -0.0043 -0.0055 0.0018 -0.0201 -0.0074 0.0123 36. (1.65357) BD ( 2) C 5- C 6 ( 49.26%) 0.7018* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0009 0.0001 0.0000 -0.7553 0.0112 -0.5734 0.0085 -0.3163 0.0048 -0.0075 0.0094 -0.0006 0.0171 0.0046 ( 50.74%) 0.7123* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0021 0.0007 -0.0002 -0.7554 0.0106 -0.5740 0.0076 -0.3152 0.0045 0.0062 -0.0133 -0.0102 0.0016 -0.0110 37. (1.98355) BD ( 1) C 5- H 10 ( 62.51%) 0.7906* C 5 s( 29.37%)p 2.40( 70.56%)d 0.00( 0.07%) 0.0000 0.5418 0.0130 0.0010 0.5239 -0.0092 -0.6532 0.0114 -0.0651 0.0011 -0.0237 -0.0032 0.0020 -0.0054 -0.0119 ( 37.49%) 0.6123* H 10 s(100.00%) 1.0000 0.0016 38. (1.98113) BD ( 1) C 6- C 7 ( 49.77%) 0.7054* C 6 s( 35.30%)p 1.83( 64.63%)d 0.00( 0.07%) 0.0000 0.5941 -0.0083 -0.0005 -0.4956 -0.0035 0.6305 0.0213 0.0434 -0.0298 -0.0228 -0.0049 0.0025 -0.0046 -0.0096 ( 50.23%) 0.7088* C 7 s( 35.64%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 0.5969 -0.0123 -0.0006 0.5071 0.0172 -0.6149 -0.0041 -0.0790 -0.0335 -0.0222 -0.0022 -0.0005 -0.0059 -0.0100 39. (1.98305) BD ( 1) C 6- H 9 ( 62.57%) 0.7910* C 6 s( 29.36%)p 2.40( 70.57%)d 0.00( 0.07%) 0.0000 0.5416 0.0137 0.0010 0.4081 -0.0072 -0.1393 0.0023 -0.7208 0.0134 -0.0055 -0.0196 0.0054 0.0041 0.0165 ( 37.43%) 0.6118* H 9 s(100.00%) 1.0000 0.0016 40. (1.98269) BD ( 1) C 7- H 8 ( 62.61%) 0.7913* C 7 s( 29.26%)p 2.41( 70.66%)d 0.00( 0.07%) 0.0000 0.5408 0.0126 0.0030 -0.1195 0.0070 0.5106 -0.0121 -0.6568 0.0052 -0.0063 0.0044 -0.0220 -0.0082 0.0117 ( 37.39%) 0.6115* H 8 s(100.00%) 1.0000 0.0022 41. (1.99578) BD ( 1) N 16- N 17 ( 42.79%) 0.6541* N 16 s( 29.24%)p 2.41( 70.47%)d 0.01( 0.29%) 0.0000 0.5373 -0.0606 -0.0011 0.5800 0.0395 -0.0940 0.0045 -0.5977 -0.0263 -0.0063 -0.0461 0.0082 0.0235 0.0115 ( 57.21%) 0.7564* N 17 s( 49.95%)p 1.00( 49.96%)d 0.00( 0.09%) 0.0000 0.7067 -0.0031 0.0041 -0.5467 -0.0204 0.0555 0.0059 0.4436 0.0218 -0.0031 -0.0251 0.0029 0.0162 0.0017 42. (1.99693) BD ( 1) N 17- N 18 ( 57.18%) 0.7562* N 17 s( 49.29%)p 1.03( 50.62%)d 0.00( 0.09%) 0.0000 0.7021 0.0002 -0.0042 0.4833 0.0295 -0.1149 -0.0018 -0.5079 -0.0235 -0.0048 -0.0256 0.0049 0.0131 0.0063 ( 42.82%) 0.6544* N 18 s( 30.07%)p 2.32( 69.62%)d 0.01( 0.31%) 0.0000 0.5449 -0.0616 0.0003 -0.6639 -0.0312 0.0354 0.0042 0.5026 0.0265 -0.0051 -0.0469 0.0044 0.0285 0.0054 43. (1.99573) BD ( 2) N 17- N 18 ( 46.96%) 0.6853* N 17 s( 0.06%)p99.99( 99.74%)d 3.16( 0.20%) 0.0000 0.0249 0.0001 -0.0007 0.4826 -0.0074 -0.6054 0.0102 0.6306 -0.0102 -0.0222 0.0060 0.0151 0.0137 -0.0318 ( 53.04%) 0.7283* N 18 s( 0.02%)p99.99( 99.67%)d19.74( 0.31%) 0.0000 0.0125 -0.0015 0.0001 0.4666 0.0095 -0.6022 -0.0128 0.6449 0.0143 0.0277 -0.0099 -0.0184 -0.0161 0.0406 44. (1.96692) BD ( 3) N 17- N 18 ( 51.49%) 0.7176* N 17 s( 0.52%)p99.99( 99.33%)d 0.28( 0.14%) 0.0000 0.0722 0.0017 -0.0031 0.4823 -0.0120 0.7843 -0.0182 0.3810 -0.0084 0.0205 -0.0022 -0.0211 0.0170 -0.0170 ( 48.51%) 0.6965* N 18 s( 0.10%)p99.99( 99.57%)d 3.31( 0.33%) 0.0000 0.0310 -0.0060 -0.0003 0.4066 0.0095 0.7939 0.0208 0.4466 0.0129 -0.0318 -0.0037 0.0324 -0.0221 0.0270 ---------------- non-Lewis ---------------------------------------------------- 45. (0.71429) LV ( 1) C 1 s( 0.49%)p99.99( 99.50%)d 0.02( 0.01%) 0.0000 0.0681 0.0161 -0.0008 -0.8045 0.0411 -0.5180 0.0247 -0.2776 0.0109 0.0063 0.0018 0.0051 -0.0064 -0.0029 46. (0.01615) BD*( 1) C 1- C 2 ( 51.35%) 0.7166* C 1 s( 36.03%)p 1.77( 63.89%)d 0.00( 0.08%) 0.0000 0.6000 -0.0154 -0.0018 0.4821 0.0155 -0.6330 -0.0237 -0.0700 -0.0024 -0.0254 -0.0038 0.0021 -0.0060 -0.0123 ( 48.65%) -0.6975* C 2 s( 32.30%)p 2.09( 67.64%)d 0.00( 0.06%) 0.0000 0.5683 -0.0011 0.0015 -0.5235 0.0000 0.6313 -0.0049 0.0611 -0.0001 -0.0221 -0.0036 0.0006 -0.0043 -0.0094 47. (0.00502) BD*( 1) C 1- H 13 ( 36.24%) 0.6020* C 1 s( 31.74%)p 2.15( 68.17%)d 0.00( 0.09%) 0.0000 -0.5633 -0.0042 -0.0007 0.3322 0.0105 -0.1992 -0.0193 -0.7288 0.0035 0.0071 0.0171 -0.0090 -0.0008 -0.0227 ( 63.76%) -0.7985* H 13 s(100.00%) -1.0000 -0.0011 48. (0.00498) BD*( 1) C 1- H 14 ( 36.33%) 0.6027* C 1 s( 31.71%)p 2.15( 68.20%)d 0.00( 0.10%) 0.0000 -0.5631 -0.0055 -0.0006 0.0841 0.0154 -0.5372 -0.0157 0.6211 -0.0081 0.0044 0.0001 0.0258 0.0110 -0.0121 ( 63.67%) -0.7980* H 14 s(100.00%) -1.0000 -0.0011 49. (0.02297) BD*( 1) C 2- C 3 ( 48.60%) 0.6972* C 2 s( 33.77%)p 1.96( 66.18%)d 0.00( 0.05%) 0.0000 -0.5811 0.0004 0.0009 -0.1109 0.0072 0.4929 -0.0052 -0.6375 -0.0087 0.0063 -0.0016 0.0181 0.0070 -0.0102 ( 51.40%) -0.7169* C 3 s( 34.95%)p 1.86( 64.98%)d 0.00( 0.06%) 0.0000 -0.5912 0.0036 0.0030 0.1321 0.0134 -0.5040 -0.0146 0.6148 -0.0060 0.0061 -0.0019 0.0200 0.0074 -0.0121 50. (0.02276) BD*( 1) C 2- C 7 ( 48.62%) 0.6972* C 2 s( 33.85%)p 1.95( 66.09%)d 0.00( 0.05%) 0.0000 -0.5818 -0.0006 0.0008 -0.3894 0.0046 0.1330 -0.0078 0.7011 0.0066 0.0061 0.0164 -0.0031 -0.0026 -0.0142 ( 51.38%) -0.7168* C 7 s( 35.01%)p 1.85( 64.92%)d 0.00( 0.07%) 0.0000 -0.5917 0.0035 0.0032 0.4100 0.0130 -0.1490 -0.0158 -0.6771 0.0020 0.0058 0.0184 -0.0030 -0.0033 -0.0161 51. (0.38344) BD*( 2) C 2- C 7 ( 47.73%) 0.6909* C 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0087 0.0021 0.0001 0.7494 -0.0036 0.5834 -0.0034 0.3127 0.0009 0.0012 -0.0056 -0.0071 0.0076 -0.0057 ( 52.27%) -0.7230* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0055 0.0005 0.0001 0.7480 -0.0033 0.5810 -0.0034 0.3202 -0.0014 -0.0068 0.0131 0.0093 0.0006 0.0108 52. (0.01239) BD*( 1) C 3- C 4 ( 49.79%) 0.7056* C 3 s( 35.86%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0000 0.5987 -0.0122 -0.0002 0.4994 0.0031 -0.6231 -0.0210 -0.0426 0.0306 -0.0222 -0.0049 0.0027 -0.0041 -0.0095 ( 50.21%) -0.7086* C 4 s( 35.50%)p 1.82( 64.44%)d 0.00( 0.07%) 0.0000 0.5957 -0.0089 -0.0005 -0.5048 -0.0174 0.6175 0.0049 0.0824 0.0326 -0.0228 -0.0025 -0.0003 -0.0057 -0.0102 53. (0.29091) BD*( 2) C 3- C 4 ( 51.07%) 0.7146* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 -0.0004 0.0001 0.7508 -0.0064 0.5804 -0.0042 0.3146 -0.0028 -0.0011 -0.0039 -0.0103 0.0177 -0.0060 ( 48.93%) -0.6995* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0011 0.0000 0.0000 0.7543 -0.0113 0.5758 -0.0087 0.3144 -0.0048 0.0074 -0.0097 0.0002 -0.0167 -0.0049 54. (0.01180) BD*( 1) C 3- H 12 ( 37.55%) 0.6128* C 3 s( 29.11%)p 2.43( 70.81%)d 0.00( 0.07%) 0.0000 -0.5394 -0.0127 -0.0025 0.4103 -0.0099 -0.1399 0.0083 -0.7211 0.0082 0.0057 0.0199 -0.0058 -0.0043 -0.0163 ( 62.45%) -0.7903* H 12 s(100.00%) -1.0000 -0.0019 55. (0.01462) BD*( 1) C 4- C 5 ( 49.94%) 0.7067* C 4 s( 35.07%)p 1.85( 64.87%)d 0.00( 0.06%) 0.0000 -0.5921 0.0079 0.0006 -0.4007 -0.0230 0.1520 0.0294 0.6809 0.0013 0.0055 0.0179 -0.0032 -0.0031 -0.0164 ( 50.06%) -0.7075* C 5 s( 35.17%)p 1.84( 64.77%)d 0.00( 0.07%) 0.0000 -0.5930 0.0079 0.0006 0.3803 -0.0062 -0.1166 0.0234 -0.6986 -0.0278 0.0072 0.0187 -0.0055 -0.0034 -0.0144 56. (0.01180) BD*( 1) C 4- H 11 ( 37.43%) 0.6118* C 4 s( 29.37%)p 2.40( 70.56%)d 0.00( 0.07%) 0.0000 -0.5417 -0.0136 -0.0009 -0.1188 0.0019 0.5122 -0.0091 -0.6549 0.0120 0.0057 -0.0038 0.0220 0.0083 -0.0116 ( 62.57%) -0.7910* H 11 s(100.00%) -1.0000 -0.0016 57. (0.01433) BD*( 1) C 5- C 6 ( 50.05%) 0.7075* C 5 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 0.5949 -0.0083 -0.0006 -0.0964 0.0185 0.4790 -0.0072 -0.6366 -0.0312 -0.0073 0.0034 -0.0206 -0.0084 0.0096 ( 49.95%) -0.7067* C 6 s( 35.28%)p 1.83( 64.66%)d 0.00( 0.06%) 0.0000 0.5939 -0.0085 -0.0007 0.1265 0.0237 -0.5017 -0.0287 0.6144 -0.0043 -0.0055 0.0018 -0.0201 -0.0074 0.0123 58. (0.32139) BD*( 2) C 5- C 6 ( 50.74%) 0.7123* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0009 -0.0001 0.0000 0.7553 -0.0112 0.5734 -0.0085 0.3163 -0.0048 0.0075 -0.0094 0.0006 -0.0171 -0.0046 ( 49.26%) -0.7018* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0021 -0.0007 0.0002 0.7554 -0.0106 0.5740 -0.0076 0.3152 -0.0045 -0.0062 0.0133 0.0102 -0.0016 0.0110 59. (0.01164) BD*( 1) C 5- H 10 ( 37.49%) 0.6123* C 5 s( 29.37%)p 2.40( 70.56%)d 0.00( 0.07%) 0.0000 -0.5418 -0.0130 -0.0010 -0.5239 0.0092 0.6532 -0.0114 0.0651 -0.0011 0.0237 0.0032 -0.0020 0.0054 0.0119 ( 62.51%) -0.7906* H 10 s(100.00%) -1.0000 -0.0016 60. (0.01262) BD*( 1) C 6- C 7 ( 50.23%) 0.7088* C 6 s( 35.30%)p 1.83( 64.63%)d 0.00( 0.07%) 0.0000 0.5941 -0.0083 -0.0005 -0.4956 -0.0035 0.6305 0.0213 0.0434 -0.0298 -0.0228 -0.0049 0.0025 -0.0046 -0.0096 ( 49.77%) -0.7054* C 7 s( 35.64%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 0.5969 -0.0123 -0.0006 0.5071 0.0172 -0.6149 -0.0041 -0.0790 -0.0335 -0.0222 -0.0022 -0.0005 -0.0059 -0.0100 61. (0.01184) BD*( 1) C 6- H 9 ( 37.43%) 0.6118* C 6 s( 29.36%)p 2.40( 70.57%)d 0.00( 0.07%) 0.0000 -0.5416 -0.0137 -0.0010 -0.4081 0.0072 0.1393 -0.0023 0.7208 -0.0134 0.0055 0.0196 -0.0054 -0.0041 -0.0165 ( 62.57%) -0.7910* H 9 s(100.00%) -1.0000 -0.0016 62. (0.01191) BD*( 1) C 7- H 8 ( 37.39%) 0.6115* C 7 s( 29.26%)p 2.41( 70.66%)d 0.00( 0.07%) 0.0000 -0.5408 -0.0126 -0.0030 0.1195 -0.0070 -0.5106 0.0121 0.6568 -0.0052 0.0063 -0.0044 0.0220 0.0082 -0.0117 ( 62.61%) -0.7913* H 8 s(100.00%) -1.0000 -0.0022 63. (0.02308) BD*( 1) N 16- N 17 ( 57.21%) 0.7564* N 16 s( 29.24%)p 2.41( 70.47%)d 0.01( 0.29%) 0.0000 -0.5373 0.0606 0.0011 -0.5800 -0.0395 0.0940 -0.0045 0.5977 0.0263 0.0063 0.0461 -0.0082 -0.0235 -0.0115 ( 42.79%) -0.6541* N 17 s( 49.95%)p 1.00( 49.96%)d 0.00( 0.09%) 0.0000 -0.7067 0.0031 -0.0041 0.5467 0.0204 -0.0555 -0.0059 -0.4436 -0.0218 0.0031 0.0251 -0.0029 -0.0162 -0.0017 64. (0.02288) BD*( 1) N 17- N 18 ( 42.82%) 0.6544* N 17 s( 49.29%)p 1.03( 50.62%)d 0.00( 0.09%) 0.0000 0.7021 0.0002 -0.0042 0.4833 0.0295 -0.1149 -0.0018 -0.5079 -0.0235 -0.0048 -0.0256 0.0049 0.0131 0.0063 ( 57.18%) -0.7562* N 18 s( 30.07%)p 2.32( 69.62%)d 0.01( 0.31%) 0.0000 0.5449 -0.0616 0.0003 -0.6639 -0.0312 0.0354 0.0042 0.5026 0.0265 -0.0051 -0.0469 0.0044 0.0285 0.0054 65. (0.60143) BD*( 2) N 17- N 18 ( 53.04%) 0.7283* N 17 s( 0.06%)p99.99( 99.74%)d 3.16( 0.20%) 0.0000 0.0249 0.0001 -0.0007 0.4826 -0.0074 -0.6054 0.0102 0.6306 -0.0102 -0.0222 0.0060 0.0151 0.0137 -0.0318 ( 46.96%) -0.6853* N 18 s( 0.02%)p99.99( 99.67%)d19.74( 0.31%) 0.0000 0.0125 -0.0015 0.0001 0.4666 0.0095 -0.6022 -0.0128 0.6449 0.0143 0.0277 -0.0099 -0.0184 -0.0161 0.0406 66. (0.51312) BD*( 3) N 17- N 18 ( 48.51%) 0.6965* N 17 s( 0.52%)p99.99( 99.33%)d 0.28( 0.14%) 0.0000 0.0722 0.0017 -0.0031 0.4823 -0.0120 0.7843 -0.0182 0.3810 -0.0084 0.0205 -0.0022 -0.0211 0.0170 -0.0170 ( 51.49%) -0.7176* N 18 s( 0.10%)p99.99( 99.57%)d 3.31( 0.33%) 0.0000 0.0310 -0.0060 -0.0003 0.4066 0.0095 0.7939 0.0208 0.4466 0.0129 -0.0318 -0.0037 0.0324 -0.0221 0.0270 67. (0.00505) RY ( 1) C 1 s( 0.18%)p99.99( 95.24%)d25.01( 4.58%) 0.0000 0.0000 0.0426 -0.0038 -0.0080 -0.2581 -0.0077 -0.2841 0.0122 0.8971 0.0030 0.1465 -0.1329 -0.0786 -0.0216 68. (0.00277) RY ( 2) C 1 s( 2.10%)p41.66( 87.61%)d 4.89( 10.28%) 0.0000 -0.0014 0.1386 -0.0428 -0.0303 -0.7528 -0.0255 -0.4254 -0.0123 -0.3560 0.0089 -0.0756 0.0937 -0.2900 0.0643 69. (0.00155) RY ( 3) C 1 s( 14.16%)p 5.59( 79.12%)d 0.47( 6.72%) 0.0000 0.0016 0.3748 0.0336 0.0326 -0.4434 -0.0319 0.7638 -0.0016 0.0956 0.2207 0.0900 0.0540 0.0809 -0.0299 70. (0.00101) RY ( 4) C 1 s( 35.44%)p 0.49( 17.33%)d 1.33( 47.23%) 0.0000 0.0239 0.5944 0.0242 0.0005 0.1725 0.0164 -0.3669 0.0038 -0.0929 0.3003 0.2838 0.1573 0.3910 -0.3520 71. (0.00033) RY ( 5) C 1 s( 30.40%)p 0.00( 0.10%)d 2.29( 69.50%) 0.0000 -0.0182 0.5129 -0.2015 0.0045 0.0277 -0.0068 -0.0111 -0.0013 -0.0069 -0.6592 -0.1439 -0.2714 0.2316 0.3352 72. (0.00014) RY ( 6) C 1 s( 20.11%)p 0.56( 11.21%)d 3.42( 68.68%) 0.0000 -0.0050 0.4339 -0.1129 0.0217 0.3248 0.0119 0.0432 0.0119 0.0632 0.1505 -0.3309 -0.0625 -0.7267 -0.1508 73. (0.00013) RY ( 7) C 1 s( 1.00%)p 3.00( 3.01%)d95.75( 95.99%) 0.0000 -0.0002 0.0986 -0.0172 0.0131 0.1481 0.0101 0.0120 -0.0116 0.0873 -0.1311 0.3532 0.7422 -0.2131 0.4708 74. (0.00003) RY ( 8) C 1 s( 4.39%)p 0.60( 2.62%)d21.18( 92.99%) 75. (0.00001) RY ( 9) C 1 s( 0.81%)p 4.89( 3.99%)d99.99( 95.20%) 76. (0.00000) RY (10) C 1 s( 91.43%)p 0.00( 0.01%)d 0.09( 8.55%) 77. (0.00517) RY ( 1) C 2 s( 2.02%)p45.63( 92.04%)d 2.95( 5.95%) 0.0000 -0.0072 0.1418 -0.0022 -0.0095 -0.5897 0.0122 0.7152 -0.0004 0.2466 0.1421 -0.0497 -0.0415 0.0350 0.1840 78. (0.00449) RY ( 2) C 2 s( 0.34%)p99.99( 94.33%)d15.77( 5.33%) 0.0000 0.0002 0.0581 0.0030 -0.0017 0.0546 0.0022 0.3406 0.0065 -0.9079 0.0368 0.1337 -0.1713 -0.0686 0.0048 79. (0.00114) RY ( 3) C 2 s( 16.42%)p 5.06( 83.05%)d 0.03( 0.53%) 0.0000 -0.0012 0.4052 -0.0012 -0.0036 -0.6730 -0.0042 -0.5696 -0.0010 -0.2304 0.0145 -0.0027 -0.0129 0.0652 0.0267 80. (0.00066) RY ( 4) C 2 s( 0.02%)p 0.73( 0.01%)d99.99( 99.97%) 0.0000 0.0003 0.0141 0.0005 0.0084 0.0002 0.0065 -0.0011 0.0039 -0.0039 -0.2754 0.6139 0.5109 -0.1324 0.5180 81. (0.00045) RY ( 5) C 2 s( 11.16%)p 0.11( 1.18%)d 7.86( 87.66%) 0.0000 0.0022 0.3340 -0.0018 0.0040 0.1045 0.0035 0.0077 0.0025 0.0280 0.2746 -0.2185 0.2350 -0.8342 -0.0491 82. (0.00032) RY ( 6) C 2 s( 65.04%)p 0.28( 17.97%)d 0.26( 17.00%) 0.0000 0.0077 0.8046 0.0541 -0.0029 0.3971 -0.0010 0.1065 0.0010 0.1028 0.0968 0.1069 0.0165 0.3856 -0.0140 83. (0.00014) RY ( 7) C 2 s( 10.96%)p 0.41( 4.44%)d 7.72( 84.60%) 0.0000 0.0042 -0.1327 0.3032 -0.0071 0.0381 -0.0007 -0.0117 0.0199 -0.2059 0.2689 -0.5187 0.5760 0.3147 0.2717 84. (0.00013) RY ( 8) C 2 s( 44.19%)p 0.06( 2.87%)d 1.20( 52.95%) 0.0000 0.0066 -0.0981 0.6574 -0.0041 0.0442 0.0103 -0.1364 -0.0090 0.0889 0.4571 0.2774 -0.3945 -0.0835 0.2844 85. (0.00005) RY ( 9) C 2 s( 16.99%)p 0.02( 0.42%)d 4.86( 82.59%) 86. (0.00003) RY (10) C 2 s( 32.95%)p 0.12( 3.80%)d 1.92( 63.25%) 87. (0.00474) RY ( 1) C 3 s( 0.29%)p99.99( 92.97%)d23.39( 6.75%) 0.0000 0.0106 0.0517 -0.0096 0.0157 0.5256 -0.0058 -0.2570 -0.0261 -0.7657 0.0603 -0.1601 0.1117 0.0814 0.1381 88. (0.00228) RY ( 2) C 3 s( 1.07%)p89.58( 96.00%)d 2.73( 2.93%) 0.0000 -0.0139 0.0929 -0.0435 -0.0124 0.3954 0.0225 -0.7344 -0.0089 0.5134 0.0878 0.0543 -0.1133 -0.0273 0.0711 89. (0.00072) RY ( 3) C 3 s( 0.18%)p99.99( 48.65%)d99.99( 51.17%) 0.0000 0.0007 0.0424 -0.0070 0.0099 0.5085 0.0057 0.4311 0.0038 0.2047 0.2576 -0.3627 -0.0385 -0.5170 -0.2120 90. (0.00049) RY ( 4) C 3 s( 0.06%)p99.99( 46.04%)d99.99( 53.91%) 0.0000 0.0002 0.0235 -0.0057 -0.0045 0.5001 -0.0046 0.4085 -0.0019 0.2081 -0.2106 0.2041 -0.1318 0.6582 0.0492 91. (0.00019) RY ( 5) C 3 s( 91.34%)p 0.02( 2.14%)d 0.07( 6.52%) 0.0000 0.0081 0.9230 -0.2479 0.0129 -0.0996 -0.0141 0.0856 -0.0040 -0.0615 0.1621 0.1640 -0.1007 -0.0152 0.0404 92. (0.00008) RY ( 6) C 3 s( 10.86%)p 0.17( 1.85%)d 8.04( 87.29%) 93. (0.00004) RY ( 7) C 3 s( 81.50%)p 0.02( 1.42%)d 0.21( 17.08%) 94. (0.00001) RY ( 8) C 3 s( 0.31%)p16.67( 5.16%)d99.99( 94.53%) 95. (0.00001) RY ( 9) C 3 s( 11.82%)p 0.47( 5.55%)d 6.99( 82.63%) 96. (0.00000) RY (10) C 3 s( 2.64%)p 0.15( 0.40%)d36.77( 96.96%) 97. (0.00465) RY ( 1) C 4 s( 0.07%)p99.99( 92.64%)d99.99( 7.29%) 0.0000 -0.0137 0.0179 -0.0119 0.0051 0.1223 -0.0208 -0.5772 0.0258 0.7597 -0.0521 -0.1131 0.2150 0.0674 -0.0814 98. (0.00245) RY ( 2) C 4 s( 0.26%)p99.99( 98.74%)d 3.82( 1.00%) 0.0000 -0.0001 0.0512 -0.0003 -0.0269 0.6370 0.0230 -0.5516 0.0220 -0.5249 -0.0482 0.0399 -0.0041 -0.0226 -0.0746 99. (0.00060) RY ( 3) C 4 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 0.0000 0.0000 -0.0022 0.0023 0.0082 0.0506 0.0063 0.0376 0.0035 0.0210 -0.0332 -0.2156 -0.4848 0.7883 -0.3024 100. (0.00039) RY ( 4) C 4 s( 0.01%)p 1.00( 89.65%)d 0.12( 10.34%) 0.0000 0.0000 -0.0050 0.0062 -0.0056 -0.7158 -0.0045 -0.5440 -0.0025 -0.2970 -0.1219 0.1867 0.0462 0.1973 0.1122 101. (0.00014) RY ( 5) C 4 s( 90.48%)p 0.00( 0.08%)d 0.10( 9.45%) 0.0000 0.0043 0.9271 -0.2128 -0.0072 -0.0168 0.0150 0.0079 -0.0102 0.0064 0.2088 -0.0610 -0.0040 0.0720 0.2048 102. (0.00012) RY ( 6) C 4 s( 8.11%)p 0.16( 1.26%)d11.18( 90.64%) 0.0000 0.0016 0.2693 -0.0924 0.0180 -0.0689 -0.0128 0.0599 -0.0198 0.0579 -0.4082 0.4320 -0.0972 -0.2269 -0.7015 103. (0.00004) RY ( 7) C 4 s( 97.97%)p 0.00( 0.04%)d 0.02( 1.98%) 104. (0.00000) RY ( 8) C 4 s( 0.14%)p65.76( 9.37%)d99.99( 90.48%) 105. (0.00000) RY ( 9) C 4 s( 0.43%)p17.90( 7.74%)d99.99( 91.82%) 106. (0.00000) RY (10) C 4 s( 2.60%)p 0.08( 0.20%)d37.38( 97.20%) 107. (0.00455) RY ( 1) C 5 s( 0.17%)p99.99( 92.21%)d44.51( 7.62%) 0.0000 -0.0135 0.0362 -0.0147 0.0206 0.6001 -0.0254 -0.7456 -0.0029 -0.0709 0.1679 -0.0277 -0.0744 0.0317 0.2018 108. (0.00221) RY ( 2) C 5 s( 0.00%)p 1.00( 98.91%)d 0.01( 1.09%) 0.0000 0.0003 0.0049 -0.0007 0.0082 -0.1984 0.0109 -0.2500 -0.0389 0.9410 -0.0025 0.0649 -0.0722 -0.0350 -0.0143 109. (0.00063) RY ( 3) C 5 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 0.0000 0.0000 -0.0002 0.0003 -0.0076 0.0333 -0.0058 0.0257 -0.0033 0.0165 0.3133 -0.6533 -0.4560 -0.0113 -0.5147 110. (0.00048) RY ( 4) C 5 s( 0.01%)p99.99( 90.69%)d99.99( 9.30%) 0.0000 0.0000 0.0103 -0.0014 0.0066 0.7189 0.0054 0.5494 0.0031 0.2969 0.0514 -0.0086 0.1098 -0.2776 0.0343 111. (0.00012) RY ( 5) C 5 s( 0.33%)p 3.43( 1.14%)d99.99( 98.53%) 0.0000 0.0004 0.0567 -0.0108 0.0054 -0.0217 0.0086 -0.0234 -0.0285 0.0974 0.0072 -0.5983 0.7128 0.3214 0.1258 112. (0.00011) RY ( 6) C 5 s( 97.47%)p 0.00( 0.10%)d 0.03( 2.44%) 0.0000 0.0058 0.9239 -0.3480 -0.0114 -0.0181 0.0135 0.0131 0.0031 -0.0118 0.0497 0.0956 0.0206 0.0035 -0.1110 113. (0.00004) RY ( 7) C 5 s( 98.47%)p 0.00( 0.02%)d 0.02( 1.51%) 114. (0.00000) RY ( 8) C 5 s( 0.24%)p32.04( 7.59%)d99.99( 92.17%) 115. (0.00000) RY ( 9) C 5 s( 3.37%)p 0.05( 0.17%)d28.60( 96.45%) 116. (0.00000) RY (10) C 5 s( 0.00%)p 1.00( 9.13%)d 9.95( 90.86%) 117. (0.00469) RY ( 1) C 6 s( 0.07%)p99.99( 92.68%)d99.99( 7.26%) 0.0000 -0.0137 0.0181 -0.0119 0.0168 0.4585 -0.0065 -0.1451 -0.0286 -0.8333 -0.0555 0.1698 -0.1172 -0.0840 -0.1410 118. (0.00247) RY ( 2) C 6 s( 0.25%)p99.99( 98.73%)d 4.10( 1.02%) 0.0000 -0.0009 0.0499 0.0002 -0.0179 0.4380 0.0334 -0.8033 -0.0164 0.3852 -0.0424 -0.0188 0.0575 -0.0066 -0.0687 119. (0.00061) RY ( 3) C 6 s( 0.30%)p 8.93( 2.71%)d99.99( 96.98%) 0.0000 0.0003 0.0523 -0.0173 0.0057 -0.1324 0.0041 -0.0788 0.0035 -0.0576 0.3597 -0.4626 -0.0117 -0.7538 -0.2410 120. (0.00040) RY ( 4) C 6 s( 0.46%)p99.99( 87.67%)d25.90( 11.87%) 0.0000 0.0007 0.0665 -0.0130 -0.0073 -0.7109 -0.0049 -0.5310 -0.0017 -0.2987 -0.0016 -0.0637 -0.1646 0.2798 -0.0965 121. (0.00016) RY ( 5) C 6 s( 94.46%)p 0.01( 0.49%)d 0.05( 5.05%) 0.0000 0.0048 0.9481 -0.2136 -0.0104 0.0320 0.0058 0.0584 0.0145 0.0121 0.1427 0.0814 -0.0205 0.0288 0.1493 122. (0.00012) RY ( 6) C 6 s( 3.09%)p 0.39( 1.19%)d31.02( 95.72%) 0.0000 0.0013 0.1671 -0.0541 0.0118 -0.0426 -0.0234 0.0881 0.0149 -0.0383 -0.4276 -0.1732 0.6214 0.0956 -0.5908 123. (0.00005) RY ( 7) C 6 s( 98.10%)p 0.00( 0.04%)d 0.02( 1.86%) 124. (0.00000) RY ( 8) C 6 s( 0.21%)p42.26( 8.70%)d99.99( 91.09%) 125. (0.00000) RY ( 9) C 6 s( 0.63%)p11.85( 7.47%)d99.99( 91.90%) 126. (0.00000) RY (10) C 6 s( 2.51%)p 0.20( 0.50%)d38.68( 96.99%) 127. (0.00483) RY ( 1) C 7 s( 0.41%)p99.99( 93.08%)d15.89( 6.51%) 0.0000 0.0104 0.0625 -0.0089 0.0049 0.1832 -0.0198 -0.6687 0.0221 0.6702 0.0560 0.1048 -0.2016 -0.0609 0.0813 128. (0.00226) RY ( 2) C 7 s( 0.95%)p99.99( 96.14%)d 3.05( 2.90%) 0.0000 -0.0144 0.0887 -0.0381 -0.0188 0.6297 0.0158 -0.4396 0.0140 -0.6090 0.0765 -0.0732 0.0477 0.0500 0.1142 129. (0.00154) RY ( 3) C 7 s( 5.36%)p17.13( 91.88%)d 0.51( 2.76%) 0.0000 0.0001 0.2285 -0.0376 0.0003 -0.7265 -0.0028 -0.5307 -0.0012 -0.3308 0.0412 -0.1068 -0.0297 0.0595 -0.1002 130. (0.00062) RY ( 4) C 7 s( 1.10%)p 0.66( 0.72%)d89.15( 98.18%) 0.0000 0.0008 0.1036 -0.0170 -0.0061 -0.0719 -0.0065 -0.0394 -0.0025 -0.0202 0.0612 0.1674 0.4848 -0.8026 0.2660 131. (0.00022) RY ( 5) C 7 s( 85.04%)p 0.08( 6.58%)d 0.10( 8.37%) 0.0000 0.0064 0.8970 -0.2139 0.0095 0.0793 -0.0158 0.2043 0.0005 0.1322 0.0374 0.0175 0.1262 0.2242 0.1257 132. (0.00008) RY ( 6) C 7 s( 8.25%)p 0.25( 2.08%)d10.87( 89.67%) 133. (0.00004) RY ( 7) C 7 s( 42.30%)p 0.03( 1.42%)d 1.33( 56.29%) 134. (0.00003) RY ( 8) C 7 s( 40.66%)p 0.05( 1.92%)d 1.41( 57.42%) 135. (0.00001) RY ( 9) C 7 s( 9.68%)p 0.38( 3.69%)d 8.95( 86.63%) 136. (0.00001) RY (10) C 7 s( 6.33%)p 0.42( 2.64%)d14.39( 91.03%) 137. (0.00127) RY ( 1) H 8 s(100.00%) -0.0022 1.0000 138. (0.00077) RY ( 1) H 9 s(100.00%) -0.0016 1.0000 139. (0.00075) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 140. (0.00077) RY ( 1) H 11 s(100.00%) -0.0016 1.0000 141. (0.00102) RY ( 1) H 12 s(100.00%) -0.0019 1.0000 142. (0.00071) RY ( 1) H 13 s(100.00%) -0.0011 1.0000 143. (0.00080) RY ( 1) H 14 s(100.00%) -0.0011 1.0000 144. (0.00130) RY ( 1)Cl 15 s( 11.51%)p 5.33( 61.35%)d 2.36( 27.15%) 0.0000 0.0000 0.0031 0.3392 -0.0019 0.0000 0.0151 0.6977 0.0000 0.0066 0.2811 0.0000 0.0043 0.2178 -0.2930 -0.2097 -0.0931 -0.2920 0.2185 145. (0.00016) RY ( 2)Cl 15 s( 1.63%)p16.76( 27.31%)d43.59( 71.06%) 0.0000 0.0000 -0.0003 0.1276 -0.0037 0.0000 -0.0004 -0.0924 0.0000 0.0005 -0.1835 0.0000 0.0001 0.4806 0.1499 -0.5811 -0.3628 0.1642 -0.4379 146. (0.00015) RY ( 3)Cl 15 s( 22.71%)p 0.17( 3.76%)d 3.24( 73.53%) 0.0000 0.0000 -0.0005 0.4763 -0.0131 0.0000 -0.0004 0.0075 0.0000 0.0029 -0.1187 0.0000 0.0006 -0.1532 -0.5228 0.2107 -0.0666 0.6250 -0.1501 147. (0.00010) RY ( 4)Cl 15 s( 20.95%)p 2.49( 52.17%)d 1.28( 26.89%) 148. (0.00003) RY ( 5)Cl 15 s( 0.63%)p99.99( 68.95%)d48.27( 30.42%) 149. (0.00001) RY ( 6)Cl 15 s( 24.98%)p 1.62( 40.36%)d 1.39( 34.66%) 150. (0.00000) RY ( 7)Cl 15 s( 17.09%)p 2.34( 40.00%)d 2.51( 42.91%) 151. (0.00000) RY ( 8)Cl 15 s( 0.52%)p 5.42( 2.81%)d99.99( 96.67%) 152. (0.00000) RY ( 9)Cl 15 s( 98.38%)p 0.00( 0.03%)d 0.02( 1.59%) 153. (0.00000) RY (10)Cl 15 s( 1.61%)p 2.04( 3.28%)d59.05( 95.11%) 154. (0.00373) RY ( 1) N 16 s( 0.09%)p99.99( 95.48%)d49.71( 4.43%) 0.0000 -0.0013 0.0298 -0.0013 0.0009 -0.2751 -0.0028 0.8245 0.0048 -0.4464 0.1370 -0.0272 -0.1049 -0.0345 0.1123 155. (0.00355) RY ( 2) N 16 s( 0.80%)p99.99( 96.06%)d 3.93( 3.14%) 0.0000 -0.0030 0.0890 -0.0074 -0.0031 0.6282 0.0036 0.5097 0.0040 0.5532 0.0508 0.0136 -0.0714 0.0856 -0.1273 156. (0.00087) RY ( 3) N 16 s( 63.91%)p 0.34( 21.84%)d 0.22( 14.24%) 0.0000 -0.0009 0.7940 -0.0931 0.0345 0.3286 0.0110 -0.0745 -0.0119 -0.3216 -0.2356 -0.0049 0.1217 -0.1660 0.2111 157. (0.00046) RY ( 4) N 16 s( 28.30%)p 2.50( 70.64%)d 0.04( 1.06%) 0.0000 0.0396 0.5295 0.0323 0.0488 -0.6313 -0.0044 0.0647 -0.0414 0.5473 0.0522 0.0520 -0.0328 0.0076 -0.0634 158. (0.00002) RY ( 5) N 16 s( 0.55%)p 5.46( 3.01%)d99.99( 96.44%) 159. (0.00001) RY ( 6) N 16 s( 8.65%)p 0.53( 4.60%)d10.03( 86.75%) 160. (0.00001) RY ( 7) N 16 s( 90.01%)p 0.00( 0.30%)d 0.11( 9.69%) 161. (0.00000) RY ( 8) N 16 s( 0.51%)p 0.42( 0.22%)d99.99( 99.27%) 162. (0.00000) RY ( 9) N 16 s( 3.79%)p 1.41( 5.36%)d23.95( 90.84%) 163. (0.00000) RY (10) N 16 s( 3.16%)p 1.10( 3.48%)d29.56( 93.36%) 164. (0.01612) RY ( 1) N 17 s( 0.35%)p99.99( 99.61%)d 0.10( 0.04%) 0.0000 0.0050 -0.0139 0.0574 0.0342 -0.7396 -0.0079 0.1020 -0.0333 0.6606 0.0131 0.0006 -0.0096 0.0058 -0.0077 165. (0.00899) RY ( 2) N 17 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0020 0.0014 -0.0015 0.0190 0.0040 -0.0281 -0.0049 0.0285 0.0008 0.5203 -0.1620 -0.3621 -0.2874 0.6980 166. (0.00719) RY ( 3) N 17 s( 0.17%)p 3.87( 0.64%)d99.99( 99.20%) 0.0000 0.0019 -0.0113 0.0390 0.0179 0.0209 0.0302 0.0530 0.0182 0.0397 -0.5334 -0.0235 0.5324 -0.4230 0.4945 167. (0.00069) RY ( 4) N 17 s( 78.87%)p 0.05( 4.20%)d 0.21( 16.93%) 0.0000 0.0200 0.8874 0.0287 -0.0034 -0.0834 -0.0044 -0.1804 -0.0007 -0.0497 0.0500 0.3438 -0.0119 -0.2134 -0.0541 168. (0.00054) RY ( 5) N 17 s( 13.93%)p 6.05( 84.26%)d 0.13( 1.81%) 0.0000 0.0013 0.1595 0.3375 0.0104 0.4274 0.0157 0.7392 0.0060 0.3364 0.0146 0.0975 -0.0870 0.0100 -0.0263 169. (0.00007) RY ( 6) N 17 s( 57.38%)p 0.49( 28.05%)d 0.25( 14.58%) 170. (0.00002) RY ( 7) N 17 s( 13.04%)p 5.66( 73.87%)d 1.00( 13.09%) 171. (0.00001) RY ( 8) N 17 s( 30.67%)p 0.18( 5.43%)d 2.08( 63.90%) 172. (0.00000) RY ( 9) N 17 s( 0.53%)p 6.70( 3.58%)d99.99( 95.89%) 173. (0.00000) RY (10) N 17 s( 5.24%)p 0.10( 0.50%)d17.99( 94.26%) 174. (0.00505) RY ( 1) N 18 s( 0.01%)p 1.00( 95.47%)d 0.05( 4.52%) 0.0000 0.0004 0.0073 -0.0011 0.0137 -0.4114 -0.0231 0.6757 0.0190 -0.5726 -0.1179 0.0346 0.0859 0.0505 -0.1421 175. (0.00477) RY ( 2) N 18 s( 0.02%)p99.99( 95.33%)d99.99( 4.65%) 0.0000 -0.0003 -0.0027 0.0122 0.0180 -0.4978 0.0275 -0.6975 0.0185 -0.4665 0.1009 -0.0019 -0.1135 0.1042 -0.1122 176. (0.00045) RY ( 3) N 18 s( 62.39%)p 0.59( 36.97%)d 0.01( 0.64%) 0.0000 0.0384 0.7795 0.1216 -0.0504 0.4537 0.0075 -0.0645 0.0450 -0.3938 0.0092 0.0642 -0.0069 -0.0454 -0.0068 177. (0.00002) RY ( 4) N 18 s( 42.78%)p 0.65( 27.96%)d 0.68( 29.26%) 178. (0.00001) RY ( 5) N 18 s( 17.29%)p 1.26( 21.77%)d 3.53( 60.95%) 179. (0.00000) RY ( 6) N 18 s( 9.29%)p 0.40( 3.71%)d 9.36( 87.00%) 180. (0.00000) RY ( 7) N 18 s( 57.49%)p 0.23( 13.50%)d 0.50( 29.00%) 181. (0.00000) RY ( 8) N 18 s( 0.66%)p 7.23( 4.75%)d99.99( 94.59%) 182. (0.00000) RY ( 9) N 18 s( 8.59%)p 0.10( 0.88%)d10.54( 90.53%) 183. (0.00000) RY (10) N 18 s( 1.27%)p 0.67( 0.85%)d77.22( 97.89%) 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 =============================================================================== 17. LP ( 2)Cl 15 -- -- 17.4 234.4 -- -- -- -- 18. LP ( 3)Cl 15 -- -- 83.2 119.1 -- -- -- -- 19. LP ( 4)Cl 15 -- -- 75.2 23.3 -- -- -- -- 20. LP ( 1) N 16 -- -- 43.4 161.2 -- -- -- -- 21. LP ( 2) N 16 -- -- 55.9 306.5 -- -- -- -- 22. LP ( 3) N 16 -- -- 112.9 232.8 -- -- -- -- 23. LP ( 1) N 18 -- -- 130.5 354.1 -- -- -- -- 24. BD ( 1) C 1- C 2 94.5 309.1 94.9 307.5 1.7 -- -- -- 25. BD ( 1) C 1- H 13 27.1 145.9 27.8 148.6 1.4 -- -- -- 26. BD ( 1) C 1- H 14 138.1 97.0 138.7 98.7 1.3 -- -- -- 27. BD ( 1) C 2- C 3 39.2 283.5 37.9 282.2 1.5 -- -- -- 28. BD ( 1) C 2- C 7 148.5 340.9 150.0 342.0 1.6 -- -- -- 29. BD ( 2) C 2- C 7 148.5 340.9 72.2 37.7 89.3 70.5 38.0 89.0 30. BD ( 1) C 3- C 4 94.5 309.0 92.9 308.6 1.6 83.9 129.3 1.6 31. BD ( 2) C 3- C 4 94.5 309.0 108.6 218.5 89.0 108.6 216.6 89.2 33. BD ( 1) C 4- C 5 149.1 341.0 147.7 339.0 1.8 29.5 163.2 1.7 35. BD ( 1) C 5- C 6 141.2 102.8 142.6 101.2 1.7 40.3 284.2 1.8 36. BD ( 2) C 5- C 6 141.2 102.8 72.0 37.8 89.4 107.6 217.3 89.3 38. BD ( 1) C 6- C 7 85.6 128.8 87.1 128.1 1.6 95.9 309.5 1.6 41. BD ( 1) N 16- N 17 131.0 353.2 134.8 351.6 4.0 50.8 173.9 1.8 42. BD ( 1) N 17- N 18 131.1 352.6 134.9 347.7 5.2 52.6 176.6 4.9 43. BD ( 2) N 17- N 18 131.1 352.6 51.9 309.4 88.5 48.5 306.7 87.7 44. BD ( 3) N 17- N 18 131.1 352.6 68.8 57.2 86.4 62.0 64.5 84.2 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. N 18:- N 17-: N 16 52.0/48.0 3.9774 43 21 62 63 21 2. N 18:- N 17-: N 16 55.6/44.4 3.7425 44 22 64 65 22 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 24. BD ( 1) C 1- C 2 49. BD*( 1) C 2- C 3 1.90 1.15 0.042 24. BD ( 1) C 1- C 2 50. BD*( 1) C 2- C 7 1.92 1.16 0.042 24. BD ( 1) C 1- C 2 52. BD*( 1) C 3- C 4 1.38 1.18 0.036 24. BD ( 1) C 1- C 2 60. BD*( 1) C 6- C 7 1.42 1.18 0.036 24. BD ( 1) C 1- C 2 87. RY ( 1) C 3 1.30 1.85 0.044 24. BD ( 1) C 1- C 2 127. RY ( 1) C 7 1.34 1.85 0.044 25. BD ( 1) C 1- H 13 50. BD*( 1) C 2- C 7 3.22 1.08 0.053 25. BD ( 1) C 1- H 13 78. RY ( 2) C 2 1.40 1.73 0.044 26. BD ( 1) C 1- H 14 49. BD*( 1) C 2- C 3 3.25 1.07 0.053 26. BD ( 1) C 1- H 14 78. RY ( 2) C 2 1.23 1.73 0.041 27. BD ( 1) C 2- C 3 46. BD*( 1) C 1- C 2 1.65 1.06 0.037 27. BD ( 1) C 2- C 3 48. BD*( 1) C 1- H 14 0.86 1.07 0.027 27. BD ( 1) C 2- C 3 50. BD*( 1) C 2- C 7 2.34 1.15 0.046 27. BD ( 1) C 2- C 3 52. BD*( 1) C 3- C 4 1.59 1.17 0.039 27. BD ( 1) C 2- C 3 54. BD*( 1) C 3- H 12 0.93 1.06 0.028 27. BD ( 1) C 2- C 3 56. BD*( 1) C 4- H 11 1.81 1.07 0.039 27. BD ( 1) C 2- C 3 62. BD*( 1) C 7- H 8 1.71 1.06 0.038 27. BD ( 1) C 2- C 3 67. RY ( 1) C 1 1.45 1.58 0.043 27. BD ( 1) C 2- C 3 97. RY ( 1) C 4 1.04 1.85 0.039 27. BD ( 1) C 2- C 3 98. RY ( 2) C 4 0.96 1.30 0.032 27. BD ( 1) C 2- C 3 127. RY ( 1) C 7 0.60 1.84 0.030 28. BD ( 1) C 2- C 7 46. BD*( 1) C 1- C 2 1.66 1.06 0.037 28. BD ( 1) C 2- C 7 47. BD*( 1) C 1- H 13 0.85 1.08 0.027 28. BD ( 1) C 2- C 7 49. BD*( 1) C 2- C 3 2.36 1.15 0.046 28. BD ( 1) C 2- C 7 54. BD*( 1) C 3- H 12 1.68 1.06 0.038 28. BD ( 1) C 2- C 7 60. BD*( 1) C 6- C 7 1.56 1.17 0.038 28. BD ( 1) C 2- C 7 61. BD*( 1) C 6- H 9 1.76 1.07 0.039 28. BD ( 1) C 2- C 7 62. BD*( 1) C 7- H 8 0.96 1.06 0.029 28. BD ( 1) C 2- C 7 67. RY ( 1) C 1 1.45 1.58 0.043 28. BD ( 1) C 2- C 7 87. RY ( 1) C 3 0.60 1.84 0.030 28. BD ( 1) C 2- C 7 117. RY ( 1) C 6 1.06 1.85 0.039 28. BD ( 1) C 2- C 7 118. RY ( 2) C 6 0.94 1.30 0.031 29. BD ( 2) C 2- C 7 45. LV ( 1) C 1 70.51 0.12 0.081 29. BD ( 2) C 2- C 7 53. BD*( 2) C 3- C 4 19.95 0.28 0.067 29. BD ( 2) C 2- C 7 58. BD*( 2) C 5- C 6 19.87 0.28 0.066 29. BD ( 2) C 2- C 7 68. RY ( 2) C 1 1.19 1.17 0.033 29. BD ( 2) C 2- C 7 89. RY ( 3) C 3 1.58 1.54 0.044 29. BD ( 2) C 2- C 7 120. RY ( 4) C 6 1.86 0.98 0.038 30. BD ( 1) C 3- C 4 46. BD*( 1) C 1- C 2 2.68 1.07 0.048 30. BD ( 1) C 3- C 4 49. BD*( 1) C 2- C 3 1.76 1.15 0.040 30. BD ( 1) C 3- C 4 54. BD*( 1) C 3- H 12 1.10 1.07 0.031 30. BD ( 1) C 3- C 4 55. BD*( 1) C 4- C 5 1.54 1.16 0.038 30. BD ( 1) C 3- C 4 56. BD*( 1) C 4- H 11 1.05 1.07 0.030 30. BD ( 1) C 3- C 4 59. BD*( 1) C 5- H 10 1.79 1.07 0.039 30. BD ( 1) C 3- C 4 77. RY ( 1) C 2 1.86 1.86 0.052 30. BD ( 1) C 3- C 4 78. RY ( 2) C 2 0.58 1.81 0.029 30. BD ( 1) C 3- C 4 107. RY ( 1) C 5 0.93 1.86 0.037 30. BD ( 1) C 3- C 4 108. RY ( 2) C 5 0.84 1.30 0.030 31. BD ( 2) C 3- C 4 51. BD*( 2) C 2- C 7 19.00 0.28 0.065 31. BD ( 2) C 3- C 4 58. BD*( 2) C 5- C 6 20.50 0.28 0.068 31. BD ( 2) C 3- C 4 79. RY ( 3) C 2 0.57 1.06 0.022 31. BD ( 2) C 3- C 4 110. RY ( 4) C 5 1.58 0.95 0.035 32. BD ( 1) C 3- H 12 50. BD*( 1) C 2- C 7 3.61 1.05 0.055 32. BD ( 1) C 3- H 12 52. BD*( 1) C 3- C 4 0.54 1.08 0.022 32. BD ( 1) C 3- H 12 55. BD*( 1) C 4- C 5 3.14 1.06 0.051 32. BD ( 1) C 3- H 12 77. RY ( 1) C 2 1.15 1.75 0.040 32. BD ( 1) C 3- H 12 97. RY ( 1) C 4 0.93 1.75 0.036 33. BD ( 1) C 4- C 5 52. BD*( 1) C 3- C 4 1.54 1.17 0.038 33. BD ( 1) C 4- C 5 54. BD*( 1) C 3- H 12 1.98 1.06 0.041 33. BD ( 1) C 4- C 5 56. BD*( 1) C 4- H 11 0.99 1.07 0.029 33. BD ( 1) C 4- C 5 57. BD*( 1) C 5- C 6 1.43 1.16 0.036 33. BD ( 1) C 4- C 5 59. BD*( 1) C 5- H 10 0.94 1.07 0.028 33. BD ( 1) C 4- C 5 61. BD*( 1) C 6- H 9 1.91 1.07 0.040 33. BD ( 1) C 4- C 5 87. RY ( 1) C 3 0.80 1.84 0.034 33. BD ( 1) C 4- C 5 88. RY ( 2) C 3 1.14 1.38 0.035 33. BD ( 1) C 4- C 5 117. RY ( 1) C 6 0.93 1.85 0.037 33. BD ( 1) C 4- C 5 118. RY ( 2) C 6 0.92 1.30 0.031 34. BD ( 1) C 4- H 11 49. BD*( 1) C 2- C 3 3.32 1.05 0.053 34. BD ( 1) C 4- H 11 52. BD*( 1) C 3- C 4 0.52 1.08 0.021 34. BD ( 1) C 4- H 11 57. BD*( 1) C 5- C 6 3.03 1.06 0.051 34. BD ( 1) C 4- H 11 87. RY ( 1) C 3 0.82 1.74 0.034 34. BD ( 1) C 4- H 11 107. RY ( 1) C 5 0.91 1.75 0.036 35. BD ( 1) C 5- C 6 55. BD*( 1) C 4- C 5 1.43 1.16 0.036 35. BD ( 1) C 5- C 6 56. BD*( 1) C 4- H 11 1.85 1.07 0.040 35. BD ( 1) C 5- C 6 59. BD*( 1) C 5- H 10 0.99 1.07 0.029 35. BD ( 1) C 5- C 6 60. BD*( 1) C 6- C 7 1.55 1.17 0.038 35. BD ( 1) C 5- C 6 61. BD*( 1) C 6- H 9 1.03 1.07 0.030 35. BD ( 1) C 5- C 6 62. BD*( 1) C 7- H 8 1.91 1.07 0.040 35. BD ( 1) C 5- C 6 97. RY ( 1) C 4 0.93 1.85 0.037 35. BD ( 1) C 5- C 6 98. RY ( 2) C 4 0.91 1.30 0.031 35. BD ( 1) C 5- C 6 127. RY ( 1) C 7 0.81 1.84 0.034 35. BD ( 1) C 5- C 6 128. RY ( 2) C 7 1.14 1.38 0.035 36. BD ( 2) C 5- C 6 51. BD*( 2) C 2- C 7 21.51 0.28 0.069 36. BD ( 2) C 5- C 6 53. BD*( 2) C 3- C 4 18.85 0.28 0.065 36. BD ( 2) C 5- C 6 99. RY ( 3) C 4 0.51 2.19 0.030 36. BD ( 2) C 5- C 6 100. RY ( 4) C 4 1.26 0.96 0.031 36. BD ( 2) C 5- C 6 120. RY ( 4) C 6 0.50 0.98 0.020 36. BD ( 2) C 5- C 6 129. RY ( 3) C 7 1.00 0.96 0.028 36. BD ( 2) C 5- C 6 130. RY ( 4) C 7 0.60 2.18 0.032 37. BD ( 1) C 5- H 10 52. BD*( 1) C 3- C 4 3.06 1.08 0.051 37. BD ( 1) C 5- H 10 60. BD*( 1) C 6- C 7 3.14 1.07 0.052 37. BD ( 1) C 5- H 10 97. RY ( 1) C 4 0.91 1.75 0.036 37. BD ( 1) C 5- H 10 117. RY ( 1) C 6 0.92 1.75 0.036 38. BD ( 1) C 6- C 7 46. BD*( 1) C 1- C 2 2.72 1.06 0.048 38. BD ( 1) C 6- C 7 50. BD*( 1) C 2- C 7 1.72 1.15 0.040 38. BD ( 1) C 6- C 7 57. BD*( 1) C 5- C 6 1.55 1.17 0.038 38. BD ( 1) C 6- C 7 59. BD*( 1) C 5- H 10 1.84 1.07 0.040 38. BD ( 1) C 6- C 7 61. BD*( 1) C 6- H 9 1.01 1.07 0.029 38. BD ( 1) C 6- C 7 62. BD*( 1) C 7- H 8 1.09 1.07 0.030 38. BD ( 1) C 6- C 7 77. RY ( 1) C 2 1.05 1.85 0.039 38. BD ( 1) C 6- C 7 78. RY ( 2) C 2 1.38 1.81 0.045 38. BD ( 1) C 6- C 7 107. RY ( 1) C 5 0.91 1.85 0.037 38. BD ( 1) C 6- C 7 108. RY ( 2) C 5 0.87 1.30 0.030 39. BD ( 1) C 6- H 9 50. BD*( 1) C 2- C 7 3.27 1.05 0.052 39. BD ( 1) C 6- H 9 55. BD*( 1) C 4- C 5 3.11 1.06 0.051 39. BD ( 1) C 6- H 9 107. RY ( 1) C 5 0.91 1.75 0.036 39. BD ( 1) C 6- H 9 127. RY ( 1) C 7 0.82 1.74 0.034 40. BD ( 1) C 7- H 8 49. BD*( 1) C 2- C 3 3.62 1.05 0.055 40. BD ( 1) C 7- H 8 50. BD*( 1) C 2- C 7 0.53 1.05 0.021 40. BD ( 1) C 7- H 8 57. BD*( 1) C 5- C 6 3.04 1.06 0.051 40. BD ( 1) C 7- H 8 60. BD*( 1) C 6- C 7 0.54 1.07 0.021 40. BD ( 1) C 7- H 8 77. RY ( 1) C 2 1.10 1.75 0.039 40. BD ( 1) C 7- H 8 117. RY ( 1) C 6 0.93 1.75 0.036 from unit 1 to unit 2 25. BD ( 1) C 1- H 13 144. RY ( 1)Cl 15 0.13 1.14 0.011 26. BD ( 1) C 1- H 14 144. RY ( 1)Cl 15 0.12 1.14 0.010 29. BD ( 2) C 2- C 7 146. RY ( 3)Cl 15 0.06 1.13 0.007 from unit 1 to unit 3 24. BD ( 1) C 1- C 2 154. RY ( 1) N 16 0.12 1.44 0.012 24. BD ( 1) C 1- C 2 155. RY ( 2) N 16 0.19 1.58 0.016 24. BD ( 1) C 1- C 2 156. RY ( 3) N 16 0.07 1.86 0.010 24. BD ( 1) C 1- C 2 164. RY ( 1) N 17 0.10 1.76 0.012 24. BD ( 1) C 1- C 2 168. RY ( 5) N 17 0.08 1.61 0.010 25. BD ( 1) C 1- H 13 63. BD*( 1) N 16- N 17 0.06 1.21 0.007 25. BD ( 1) C 1- H 13 155. RY ( 2) N 16 0.24 1.50 0.017 25. BD ( 1) C 1- H 13 156. RY ( 3) N 16 0.27 1.78 0.019 26. BD ( 1) C 1- H 14 155. RY ( 2) N 16 0.28 1.50 0.018 26. BD ( 1) C 1- H 14 156. RY ( 3) N 16 0.16 1.78 0.015 28. BD ( 1) C 2- C 7 168. RY ( 5) N 17 0.15 1.60 0.014 29. BD ( 2) C 2- C 7 66. BD*( 3) N 17- N 18 0.07 0.27 0.004 from unit 2 to unit 1 16. LP ( 1)Cl 15 45. LV ( 1) C 1 7.62 0.52 0.056 16. LP ( 1)Cl 15 68. RY ( 2) C 1 0.25 1.57 0.018 17. LP ( 2)Cl 15 45. LV ( 1) C 1 0.07 0.13 0.003 17. LP ( 2)Cl 15 53. BD*( 2) C 3- C 4 0.05 0.30 0.004 17. LP ( 2)Cl 15 67. RY ( 1) C 1 0.10 1.26 0.010 17. LP ( 2)Cl 15 73. RY ( 7) C 1 0.07 2.05 0.010 18. LP ( 3)Cl 15 45. LV ( 1) C 1 2.71 0.17 0.019 18. LP ( 3)Cl 15 46. BD*( 1) C 1- C 2 0.36 0.77 0.015 18. LP ( 3)Cl 15 51. BD*( 2) C 2- C 7 0.43 0.33 0.011 18. LP ( 3)Cl 15 68. RY ( 2) C 1 0.08 1.22 0.009 18. LP ( 3)Cl 15 69. RY ( 3) C 1 0.10 0.98 0.009 18. LP ( 3)Cl 15 82. RY ( 6) C 2 0.07 1.34 0.009 19. LP ( 4)Cl 15 45. LV ( 1) C 1 134.85 0.14 0.122 19. LP ( 4)Cl 15 47. BD*( 1) C 1- H 13 0.21 0.76 0.011 19. LP ( 4)Cl 15 48. BD*( 1) C 1- H 14 0.20 0.76 0.011 19. LP ( 4)Cl 15 68. RY ( 2) C 1 0.11 1.19 0.010 19. LP ( 4)Cl 15 69. RY ( 3) C 1 0.14 0.95 0.010 19. LP ( 4)Cl 15 70. RY ( 4) C 1 0.52 1.63 0.026 19. LP ( 4)Cl 15 71. RY ( 5) C 1 0.11 2.28 0.014 within unit 2 19. LP ( 4)Cl 15 144. RY ( 1)Cl 15 0.61 0.89 0.021 from unit 2 to unit 3 None above threshold from unit 3 to unit 1 20. LP ( 1) N 16 45. LV ( 1) C 1 11.13 0.30 0.051 20. LP ( 1) N 16 68. RY ( 2) C 1 0.19 1.35 0.014 20. LP ( 1) N 16 70. RY ( 4) C 1 0.13 1.79 0.014 21. LP ( 2) N 16 45. LV ( 1) C 1 0.87 0.01 0.003 21. LP ( 2) N 16 46. BD*( 1) C 1- C 2 0.07 0.62 0.006 21. LP ( 2) N 16 51. BD*( 2) C 2- C 7 0.68 0.17 0.010 22. LP ( 3) N 16 47. BD*( 1) C 1- H 13 0.10 0.62 0.007 22. LP ( 3) N 16 48. BD*( 1) C 1- H 14 0.11 0.62 0.007 22. LP ( 3) N 16 51. BD*( 2) C 2- C 7 0.56 0.16 0.009 22. LP ( 3) N 16 68. RY ( 2) C 1 0.05 1.05 0.007 22. LP ( 3) N 16 70. RY ( 4) C 1 0.06 1.49 0.009 22. LP ( 3) N 16 71. RY ( 5) C 1 0.31 2.14 0.023 23. LP ( 1) N 18 51. BD*( 2) C 2- C 7 0.08 0.46 0.005 41. BD ( 1) N 16- N 17 45. LV ( 1) C 1 0.61 0.78 0.019 41. BD ( 1) N 16- N 17 67. RY ( 1) C 1 0.14 1.90 0.014 41. BD ( 1) N 16- N 17 68. RY ( 2) C 1 0.26 1.83 0.019 41. BD ( 1) N 16- N 17 69. RY ( 3) C 1 0.10 1.59 0.011 41. BD ( 1) N 16- N 17 77. RY ( 1) C 2 0.07 2.17 0.011 41. BD ( 1) N 16- N 17 79. RY ( 3) C 2 0.37 1.72 0.023 41. BD ( 1) N 16- N 17 143. RY ( 1) H 14 0.09 1.53 0.010 42. BD ( 1) N 17- N 18 129. RY ( 3) C 7 0.26 1.63 0.018 44. BD ( 3) N 17- N 18 51. BD*( 2) C 2- C 7 0.15 0.41 0.007 44. BD ( 3) N 17- N 18 68. RY ( 2) C 1 0.06 1.30 0.008 44. BD ( 3) N 17- N 18 79. RY ( 3) C 2 0.05 1.19 0.007 from unit 3 to unit 2 None above threshold within unit 3 20. LP ( 1) N 16 64. BD*( 1) N 17- N 18 14.41 1.16 0.115 20. LP ( 1) N 16 164. RY ( 1) N 17 7.15 1.59 0.095 20. LP ( 1) N 16 167. RY ( 4) N 17 0.81 4.29 0.053 21. LP ( 2) N 16 63. BD*( 1) N 16- N 17 0.76 0.84 0.022 21. LP ( 2) N 16 65. BD*( 2) N 17- N 18 204.92 0.16 0.161 21. LP ( 2) N 16 66. BD*( 3) N 17- N 18 0.97 0.17 0.011 21. LP ( 2) N 16 154. RY ( 1) N 16 2.83 0.99 0.047 21. LP ( 2) N 16 158. RY ( 5) N 16 1.02 2.15 0.042 21. LP ( 2) N 16 165. RY ( 2) N 17 6.76 2.35 0.113 21. LP ( 2) N 16 170. RY ( 7) N 17 1.38 1.17 0.036 22. LP ( 3) N 16 63. BD*( 1) N 16- N 17 2.32 0.83 0.039 22. LP ( 3) N 16 65. BD*( 2) N 17- N 18 1.10 0.15 0.011 22. LP ( 3) N 16 66. BD*( 3) N 17- N 18 186.51 0.16 0.154 22. LP ( 3) N 16 155. RY ( 2) N 16 2.77 1.12 0.050 22. LP ( 3) N 16 162. RY ( 9) N 16 0.88 2.15 0.039 22. LP ( 3) N 16 166. RY ( 3) N 17 6.60 2.35 0.111 22. LP ( 3) N 16 168. RY ( 5) N 17 0.87 1.15 0.028 23. LP ( 1) N 18 63. BD*( 1) N 16- N 17 14.02 1.12 0.112 23. LP ( 1) N 18 164. RY ( 1) N 17 8.90 1.59 0.106 23. LP ( 1) N 18 167. RY ( 4) N 17 0.69 4.30 0.049 41. BD ( 1) N 16- N 17 64. BD*( 1) N 17- N 18 3.40 1.64 0.067 42. BD ( 1) N 17- N 18 63. BD*( 1) N 16- N 17 3.31 1.61 0.065 43. BD ( 2) N 17- N 18 65. BD*( 2) N 17- N 18 9.77 0.39 0.055 43. BD ( 2) N 17- N 18 154. RY ( 1) N 16 2.34 1.22 0.048 44. BD ( 3) N 17- N 18 66. BD*( 3) N 17- N 18 5.49 0.41 0.042 44. BD ( 3) N 17- N 18 155. RY ( 2) N 16 2.27 1.37 0.050 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H7) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.24635 2. CR ( 1) C 2 2.00000 -10.20446 3. CR ( 1) C 3 2.00000 -10.19563 4. CR ( 1) C 4 2.00000 -10.19318 5. CR ( 1) C 5 2.00000 -10.19587 6. CR ( 1) C 6 2.00000 -10.19293 7. CR ( 1) C 7 2.00000 -10.19658 24. BD ( 1) C 1- C 2 1.98588 -0.59009 50(g),49(g),60(v),52(v) 127(v),87(v),155(r),154(r) 164(r),168(r),156(r) 25. BD ( 1) C 1- H 13 1.99037 -0.50879 50(v),78(v),156(r),155(r) 144(r),63(r) 26. BD ( 1) C 1- H 14 1.99095 -0.51025 49(v),78(v),155(r),156(r) 144(r) 27. BD ( 1) C 2- C 3 1.97576 -0.58012 50(g),56(v),62(v),46(g) 52(g),67(v),97(v),98(v) 54(g),48(v),127(v) 28. BD ( 1) C 2- C 7 1.97566 -0.58137 49(g),61(v),54(v),46(g) 60(g),67(v),117(v),62(g) 118(v),47(v),87(v),168(r) 29. BD ( 2) C 2- C 7 1.60284 -0.24092 45(v),53(v),58(v),120(v) 89(v),68(v),66(r),146(r) 30. BD ( 1) C 3- C 4 1.98124 -0.58675 46(v),77(v),59(v),49(g) 55(g),54(g),56(g),107(v) 108(v),78(v) 31. BD ( 2) C 3- C 4 1.67845 -0.24756 58(v),51(v),110(v),79(v) 32. BD ( 1) C 3- H 12 1.98269 -0.48317 50(v),55(v),77(v),97(v) 52(g) 33. BD ( 1) C 4- C 5 1.98170 -0.58242 54(v),61(v),52(g),57(g) 88(v),56(g),59(g),117(v) 118(v),87(v) 34. BD ( 1) C 4- H 11 1.98313 -0.48261 49(v),57(v),107(v),87(v) 52(g) 35. BD ( 1) C 5- C 6 1.98189 -0.58462 62(v),56(v),60(g),55(g) 128(v),61(g),59(g),97(v) 98(v),127(v) 36. BD ( 2) C 5- C 6 1.65357 -0.24562 51(v),53(v),100(v),129(v) 130(v),99(v),120(g) 37. BD ( 1) C 5- H 10 1.98355 -0.48395 60(v),52(v),117(v),97(v) 38. BD ( 1) C 6- C 7 1.98113 -0.58465 46(v),59(v),50(g),57(g) 78(v),62(g),77(v),61(g) 107(v),108(v) 39. BD ( 1) C 6- H 9 1.98305 -0.48223 50(v),55(v),107(v),127(v) 40. BD ( 1) C 7- H 8 1.98269 -0.48289 49(v),57(v),77(v),117(v) 60(g),50(g) ------ non-Lewis ---------------------------------- 45. LV ( 1) C 1 0.71429 -0.12456 46. BD*( 1) C 1- C 2 0.01615 0.47831 47. BD*( 1) C 1- H 13 0.00502 0.49567 48. BD*( 1) C 1- H 14 0.00498 0.49374 49. BD*( 1) C 2- C 3 0.02297 0.56432 50. BD*( 1) C 2- C 7 0.02276 0.56674 51. BD*( 2) C 2- C 7 0.38344 0.03516 52. BD*( 1) C 3- C 4 0.01239 0.59251 53. BD*( 2) C 3- C 4 0.29091 0.03813 54. BD*( 1) C 3- H 12 0.01180 0.48018 55. BD*( 1) C 4- C 5 0.01462 0.57413 56. BD*( 1) C 4- H 11 0.01180 0.48512 57. BD*( 1) C 5- C 6 0.01433 0.58178 58. BD*( 2) C 5- C 6 0.32139 0.03554 59. BD*( 1) C 5- H 10 0.01164 0.48521 60. BD*( 1) C 6- C 7 0.01262 0.58545 61. BD*( 1) C 6- H 9 0.01184 0.48519 62. BD*( 1) C 7- H 8 0.01191 0.48351 67. RY ( 1) C 1 0.00505 0.99629 68. RY ( 2) C 1 0.00277 0.92416 69. RY ( 3) C 1 0.00155 0.68676 70. RY ( 4) C 1 0.00101 1.36645 71. RY ( 5) C 1 0.00033 2.01581 72. RY ( 6) C 1 0.00014 1.67917 73. RY ( 7) C 1 0.00013 1.79163 74. RY ( 8) C 1 0.00003 2.23627 75. RY ( 9) C 1 0.00001 2.06560 76. RY (10) C 1 0.00000 4.04168 77. RY ( 1) C 2 0.00517 1.26918 78. RY ( 2) C 2 0.00449 1.22280 79. RY ( 3) C 2 0.00114 0.81454 80. RY ( 4) C 2 0.00066 1.92033 81. RY ( 5) C 2 0.00045 1.80579 82. RY ( 6) C 2 0.00032 1.04588 83. RY ( 7) C 2 0.00014 2.52966 84. RY ( 8) C 2 0.00013 3.20539 85. RY ( 9) C 2 0.00005 2.63408 86. RY (10) C 2 0.00003 2.93245 87. RY ( 1) C 3 0.00474 1.25847 88. RY ( 2) C 3 0.00228 0.79414 89. RY ( 3) C 3 0.00072 1.29417 90. RY ( 4) C 3 0.00049 1.31631 91. RY ( 5) C 3 0.00019 1.07857 92. RY ( 6) C 3 0.00008 2.44524 93. RY ( 7) C 3 0.00004 3.77335 94. RY ( 8) C 3 0.00001 1.78784 95. RY ( 9) C 3 0.00001 2.43431 96. RY (10) C 3 0.00000 2.38947 97. RY ( 1) C 4 0.00465 1.26584 98. RY ( 2) C 4 0.00245 0.71928 99. RY ( 3) C 4 0.00060 1.93970 100. RY ( 4) C 4 0.00039 0.71169 101. RY ( 5) C 4 0.00014 1.13675 102. RY ( 6) C 4 0.00012 2.23496 103. RY ( 7) C 4 0.00004 4.21159 104. RY ( 8) C 4 0.00000 1.80105 105. RY ( 9) C 4 0.00000 2.07217 106. RY (10) C 4 0.00000 2.32715 107. RY ( 1) C 5 0.00455 1.26963 108. RY ( 2) C 5 0.00221 0.71632 109. RY ( 3) C 5 0.00063 1.93835 110. RY ( 4) C 5 0.00048 0.69991 111. RY ( 5) C 5 0.00012 2.34358 112. RY ( 6) C 5 0.00011 1.01490 113. RY ( 7) C 5 0.00004 4.20449 114. RY ( 8) C 5 0.00000 2.15168 115. RY ( 9) C 5 0.00000 2.32852 116. RY (10) C 5 0.00000 1.71744 117. RY ( 1) C 6 0.00469 1.26618 118. RY ( 2) C 6 0.00247 0.72027 119. RY ( 3) C 6 0.00061 1.90716 120. RY ( 4) C 6 0.00040 0.73866 121. RY ( 5) C 6 0.00016 1.06061 122. RY ( 6) C 6 0.00012 2.30684 123. RY ( 7) C 6 0.00005 4.21625 124. RY ( 8) C 6 0.00000 1.77065 125. RY ( 9) C 6 0.00000 2.13327 126. RY (10) C 6 0.00000 2.30802 127. RY ( 1) C 7 0.00483 1.25547 128. RY ( 2) C 7 0.00226 0.79937 129. RY ( 3) C 7 0.00154 0.71368 130. RY ( 4) C 7 0.00062 1.92954 131. RY ( 5) C 7 0.00022 1.10728 132. RY ( 6) C 7 0.00008 2.42320 133. RY ( 7) C 7 0.00004 2.89812 134. RY ( 8) C 7 0.00003 2.75116 135. RY ( 9) C 7 0.00001 2.34108 136. RY (10) C 7 0.00001 2.43959 137. RY ( 1) H 8 0.00127 0.59727 138. RY ( 1) H 9 0.00077 0.57905 139. RY ( 1) H 10 0.00075 0.57837 140. RY ( 1) H 11 0.00077 0.57860 141. RY ( 1) H 12 0.00102 0.58917 142. RY ( 1) H 13 0.00071 0.62879 143. RY ( 1) H 14 0.00080 0.62572 ------------------------------- Total Lewis 46.69451 ( 95.9563%) Valence non-Lewis 1.89486 ( 3.8939%) Rydberg non-Lewis 0.07291 ( 0.1498%) ------------------------------- Total unit 1 48.66227 (100.0000%) Charge unit 1 0.33773 Molecular unit 2 (Cl) ------ Lewis -------------------------------------- 8. CR ( 1)Cl 15 2.00000 -101.24749 9. CR ( 2)Cl 15 2.00000 -9.59941 10. CR ( 3)Cl 15 2.00000 -7.14036 11. CR ( 4)Cl 15 2.00000 -7.13764 12. CR ( 5)Cl 15 2.00000 -7.13727 16. LP ( 1)Cl 15 1.99921 -0.64257 45(r),68(r) 17. LP ( 2)Cl 15 1.99849 -0.25925 67(r),45(r),73(r),53(r) 18. LP ( 3)Cl 15 1.99421 -0.29557 45(r),51(r),46(r),69(r) 68(r),82(r) 19. LP ( 4)Cl 15 1.61328 -0.26343 45(r),144(g),70(r),47(r) 48(r),69(r),71(r),68(r) ------ non-Lewis ---------------------------------- 144. RY ( 1)Cl 15 0.00130 0.63136 145. RY ( 2)Cl 15 0.00016 0.81936 146. RY ( 3)Cl 15 0.00015 0.88429 147. RY ( 4)Cl 15 0.00010 0.65811 148. RY ( 5)Cl 15 0.00003 0.68724 149. RY ( 6)Cl 15 0.00001 0.83839 150. RY ( 7)Cl 15 0.00000 0.76593 151. RY ( 8)Cl 15 0.00000 0.93386 152. RY ( 9)Cl 15 0.00000 4.24216 153. RY (10)Cl 15 0.00000 0.97789 ------------------------------- Total Lewis 17.60518 ( 99.9900%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00176 ( 0.0100%) ------------------------------- Total unit 2 17.60694 (100.0000%) Charge unit 2 -0.60694 Molecular unit 3 (N3) ------ Lewis -------------------------------------- 13. CR ( 1) N 16 2.00000 -14.30411 14. CR ( 1) N 17 2.00000 -14.44068 15. CR ( 1) N 18 2.00000 -14.30885 20. LP ( 1) N 16 1.94699 -0.42195 64(v),45(r),164(v),167(v) 68(r),70(r) 21. LP ( 2) N 16 1.38019 -0.13785 65(v),165(v),154(g),170(v) 158(g),66(v),45(r),63(g) 51(r),46(r) 22. LP ( 3) N 16 1.26246 -0.12844 66(v),166(v),155(g),63(g) 65(v),162(g),168(v),51(r) 71(r),48(r),47(r),70(r) 68(r) 23. LP ( 1) N 18 1.97270 -0.42661 63(v),164(v),167(v),51(r) 41. BD ( 1) N 16- N 17 1.99578 -0.90156 64(g),45(r),79(r),68(r) 67(r),69(r),143(r),77(r) 42. BD ( 1) N 17- N 18 1.99693 -0.91493 63(g),129(r) 43. BD ( 2) N 17- N 18 1.99573 -0.37074 65(g),154(v) 44. BD ( 3) N 17- N 18 1.96692 -0.37675 66(g),155(v),51(r),68(r) 79(r) ------ non-Lewis ---------------------------------- 63. BD*( 1) N 16- N 17 0.02308 0.69726 64. BD*( 1) N 17- N 18 0.02288 0.73700 65. BD*( 2) N 17- N 18 0.60143 0.02110 66. BD*( 3) N 17- N 18 0.51312 0.03072 154. RY ( 1) N 16 0.00373 0.85415 155. RY ( 2) N 16 0.00355 0.99129 156. RY ( 3) N 16 0.00087 1.27049 157. RY ( 4) N 16 0.00046 0.89982 158. RY ( 5) N 16 0.00002 2.01291 159. RY ( 6) N 16 0.00001 2.37825 160. RY ( 7) N 16 0.00001 3.47932 161. RY ( 8) N 16 0.00000 2.06760 162. RY ( 9) N 16 0.00000 2.02552 163. RY (10) N 16 0.00000 2.13556 164. RY ( 1) N 17 0.01612 1.16514 165. RY ( 2) N 17 0.00899 2.21644 166. RY ( 3) N 17 0.00719 2.22161 167. RY ( 4) N 17 0.00069 3.86968 168. RY ( 5) N 17 0.00054 1.02331 169. RY ( 6) N 17 0.00007 1.04983 170. RY ( 7) N 17 0.00002 1.03105 171. RY ( 8) N 17 0.00001 2.14947 172. RY ( 9) N 17 0.00000 1.71598 173. RY (10) N 17 0.00000 2.11000 174. RY ( 1) N 18 0.00505 0.81342 175. RY ( 2) N 18 0.00477 0.83973 176. RY ( 3) N 18 0.00045 1.24266 177. RY ( 4) N 18 0.00002 1.54914 178. RY ( 5) N 18 0.00001 1.91398 179. RY ( 6) N 18 0.00000 2.30709 180. RY ( 7) N 18 0.00000 2.69249 181. RY ( 8) N 18 0.00000 2.11026 182. RY ( 9) N 18 0.00000 2.10967 183. RY (10) N 18 0.00000 1.94553 ------------------------------- Total Lewis 20.51769 ( 94.4176%) Valence non-Lewis 1.16050 ( 5.3404%) Rydberg non-Lewis 0.05259 ( 0.2420%) ------------------------------- Total unit 3 21.73079 (100.0000%) Charge unit 3 -0.73079 $CHOOSE LONE 15 4 16 3 18 1 END BOND S 1 2 S 1 13 S 1 14 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 16 17 T 17 18 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) 5 initial TOPO matrices: NLS = 1; NBI = 4; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 7/9 0.08365963 9 75 0 144 0 1.685 1.246 2 53/237 0.07876175 54 1584 -4 64 0 0.255 0.077 3 69/247 0.07860390 40 244 -48 192 0 0.058 0.025 QPNRT(69/247): D(0)=0.12423628; D(w)=0.07860390; dbmax=0.058; dbrms=0.025 Timing(sec): search=18.13; Gram matrix=2.26; minimize=0.14; other=0.32 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 1 1 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. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. Cl 1 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 16. N 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 17. N 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18. N 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 Atom 18 ---- --- 1. C 0 2. C 0 3. C 0 4. C 0 5. C 0 6. C 0 7. C 0 8. H 0 9. H 0 10. H 0 11. H 0 12. H 0 13. H 0 14. H 0 15. Cl 0 16. N 0 17. N 3 18. N 1 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 10.75 2 9.05 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 17, N 16- N 17, ( N 17- N 18), ( N 17- N 18), ( N 16), ( N 16), N 18, N 18 3 6.23 ( C 1-Cl 15), C 1- N 16, N 16- N 18, ( N 17- N 18), Cl 15, ( N 16), ( N 16), N 17 4 4.65 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 18, N 16- N 18, ( N 17- N 18), ( N 17- N 18), ( N 16), ( N 16), N 17, N 17 5 4.37 ( C 1-Cl 15), C 1- N 16, Cl 15, ( N 16) 6 4.06 N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), ( N 16), ( N 16), N 17, N 18 7 4.01 N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), ( N 16), ( N 16), N 17, N 18 8 3.81 ( C 1-Cl 15), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, Cl 15- N 18, N 16- N 17, ( N 17- N 18), ( N 17- N 18), C 1, ( N 16), ( N 16), N 17, N 18 9 3.18 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 17, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), ( N 17- N 18), ( N 16), ( N 16), ( N 16), N 17, N 18, N 18 10 2.60 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), ( N 16), ( N 16), N 17, N 18 11 2.55 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), ( N 16), ( N 16), N 17, N 18 12 2.50 N 16- N 18, ( N 17- N 18), ( N 16), N 17 13 2.47 C 1- C 2, ( C 1-Cl 15), ( C 2- C 7), Cl 15 14 2.36 ( C 1-Cl 15), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, Cl 15- N 16, N 16- N 17, ( N 17- N 18), ( N 17- N 18), C 1, ( N 16), ( N 16), N 17, N 18 15 1.94 C 1- C 2, ( C 1-Cl 15), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 3, ( N 16), ( N 16), N 17, N 18 16 1.91 ( C 1-Cl 15), C 1- N 16, ( N 16- N 17), N 16- N 18, Cl 15, ( N 16), N 17, ( N 18) 17 1.89 C 1- C 2, ( C 1-Cl 15), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 3, ( N 16), ( N 16), N 17, N 18 18 1.72 C 1- C 2, ( C 1- H 14), ( C 1-Cl 15), C 1- N 16, ( C 2- C 3), C 3, Cl 15, ( N 16) 19 1.65 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 17, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), ( N 17- N 18), ( N 16), ( N 16), ( N 16), N 17, N 18, N 18 20 1.55 ( C 1-Cl 15), C 1- N 16, N 16- N 17, ( N 17- N 18), Cl 15, ( N 16), ( N 16), N 18 21 1.38 ( C 1-Cl 15), C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, Cl 15- N 16, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 1, ( N 16), ( N 16), N 17, N 18 22 1.37 C 1- C 2, ( C 1-Cl 15), ( C 2- C 7), C 7, Cl 15, ( N 16) 23 1.34 ( C 1-Cl 15), C 1- N 16, C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5, Cl 15, ( N 16) 24 1.14 ( C 1-Cl 15), C 1- N 16, ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 4, Cl 15, ( N 16) 25 1.08 ( C 1-Cl 15), C 1- N 16, ( C 2- C 3), C 2- C 7, ( C 7- H 8), H 8, Cl 15, ( N 16) 26 1.04 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 18, ( N 17- N 18), ( N 16), N 17 27 0.99 ( C 1- C 2), ( C 1-Cl 15), C 1- N 16, C 2- C 7, ( C 6- C 7), C 6, Cl 15, ( N 16) 28 0.98 ( C 1-Cl 15), C 1- N 16, ( C 4- C 5), C 5- C 6, ( C 6- H 9), H 9, Cl 15, ( N 16) 29 0.93 ( C 1- C 2), ( C 1-Cl 15), C 1- N 16, ( C 2- C 3), C 1, C 2, Cl 15, ( N 16) 30 0.89 ( C 1-Cl 15), C 1- N 16, C 5- C 6, ( C 5- H 10), ( C 6- C 7), H 10, Cl 15, ( N 16) 31 0.74 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 17, N 16- N 18, N 16- N 18, ( N 17- N 18), ( N 17- N 18), ( N 17- N 18), ( N 16), ( N 16), ( N 16), N 17, N 17, N 18 32 0.72 ( C 1-Cl 15), C 1- N 16, C 5- C 6, ( C 5- H 10), ( C 6- C 7), C 7, Cl 15, ( N 16) 33 0.69 ( C 1-Cl 15), C 1- N 16, ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2, Cl 15, ( N 16) 34 0.67 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), N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 5, ( N 16), ( N 16), N 17, N 18 35 0.64 C 1- C 2, ( C 1-Cl 15), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), Cl 15, ( N 16), ( N 16), N 17, N 18 36 0.61 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), N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 5, ( N 16), ( N 16), N 17, N 18 37 0.61 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), H 12, ( N 16), ( N 16), N 17, N 18 38 0.60 C 1- C 2, ( C 1- H 13), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 7, ( N 16), ( N 16), N 17, N 18 39 0.59 ( C 1- C 2), ( C 1-Cl 15), C 1- N 16, C 2- C 7, ( C 6- C 7), C 1, Cl 15, ( N 16) 40 0.59 C 1- C 2, ( C 1-Cl 15), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), Cl 15, ( N 16), ( N 16), N 17, N 18 41 0.56 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), H 11, ( N 16), ( N 16), N 17, N 18 42 0.56 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), H 12, ( N 16), ( N 16), N 17, N 18 43 0.55 C 1- C 2, ( C 1- H 13), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 7, ( N 16), ( N 16), N 17, N 18 44 0.55 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 6, ( N 16), ( N 16), N 17, N 18 45 0.52 ( 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 4, ( N 16), ( N 16), N 17, N 18 46 0.51 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), H 11, ( N 16), ( N 16), N 17, N 18 47 0.50 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 6, ( N 16), ( N 16), N 17, N 18 48 0.47 ( 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 4, ( N 16), ( N 16), N 17, N 18 49 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), H 10, ( N 16), ( N 16), N 17, N 18 50 0.42 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), H 10, ( N 16), ( N 16), N 17, N 18 51 0.37 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 3, ( N 16), ( N 16), N 17, N 18 52 0.37 ( 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 1, C 2, ( N 16), ( N 16), N 17, N 18 53 0.32 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 3, ( N 16), ( N 16), N 17, N 18 54 0.32 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), N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 2, ( N 16), ( N 16), N 17, N 18 55 0.31 ( 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 1, C 2, ( N 16), ( N 16), N 17, N 18 56 0.31 ( 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 1, ( N 16), ( N 16), N 17, N 18 57 0.27 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), N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 2, ( N 16), ( N 16), N 17, N 18 58 0.26 ( 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 2, C 7, ( N 16), ( N 16), N 17, N 18 59 0.25 ( 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 1, ( N 16), ( N 16), N 17, N 18 60 0.25 ( C 1-Cl 15), C 1- N 16, C 3- C 4, ( C 3- H 12), ( C 4- C 5), H 12, Cl 15, ( N 16) 61 0.21 ( 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 2, C 7, ( N 16), ( N 16), N 17, N 18 62 0.16 ( C 1-Cl 15), C 1- N 16, ( C 2- C 3), C 2- C 7, ( C 7- H 8), C 3, Cl 15, ( N 16) 63 0.15 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), N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), H 8, ( N 16), ( N 16), N 17, N 18 64 0.13 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 9), N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), H 9, ( N 16), ( N 16), N 17, N 18 65 0.11 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, N 16- N 17, N 16- N 18, ( N 17- N 18), ( N 17- N 18), C 7, ( N 16), ( N 16), N 17, N 18 others 0.27 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.1031 1.0658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0658 0.0335 1.4249 0.0000 0.0000 0.0000 1.4528 0.0000 0.0000 c 0.9835 --- 1.3657 0.0000 0.0000 0.0000 1.3922 0.0000 0.0000 i 0.0823 --- 0.0592 0.0000 0.0000 0.0000 0.0606 0.0000 0.0000 3. C t 0.0000 1.4249 0.0640 1.4992 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3657 --- 1.4649 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0592 --- 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4992 0.0213 1.4924 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4649 --- 1.4520 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0343 --- 0.0404 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4924 0.0263 1.5082 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4520 --- 1.4684 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0404 --- 0.0398 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.5082 0.0203 1.4839 0.0000 0.9710 c 0.0000 0.0000 0.0000 0.0000 1.4684 --- 1.4481 0.0000 0.7268 i 0.0000 0.0000 0.0000 0.0000 0.0398 --- 0.0357 0.0000 0.2441 7. C t 0.0000 1.4528 0.0000 0.0000 0.0000 1.4839 0.0389 0.9724 0.0000 c 0.0000 1.3922 0.0000 0.0000 0.0000 1.4481 --- 0.7270 0.0000 i 0.0000 0.0606 0.0000 0.0000 0.0000 0.0357 --- 0.2454 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9724 0.0132 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7270 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2454 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9710 0.0000 0.0000 0.0118 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7268 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2441 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9682 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7259 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2423 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9717 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7274 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2443 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. Cl t 0.5797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.2586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. N t 0.2557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.1137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. 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 18. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9884 0.9828 0.5797 0.2557 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7166 0.7143 0.2586 0.1137 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2718 0.2685 0.3211 0.1420 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.9707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2423 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 0.0177 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 0.0110 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 0.0141 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. 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 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. Cl t 0.0000 0.0000 0.0000 0.0000 0.0000 3.3064 0.0374 0.0000 0.0381 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0138 0.0000 0.0111 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0236 0.0000 0.0270 16. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0374 1.4356 1.6380 0.5816 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0138 --- 1.4561 0.5304 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 --- 0.1820 0.0512 17. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6380 0.6432 1.7049 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4561 --- 1.5400 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1820 --- 0.1649 18. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0381 0.5816 1.7049 1.6519 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.5304 1.5400 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0270 0.0512 0.1649 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8724 2.7867 1.0857 7.9511 2. C 3.9435 3.7414 0.2020 7.9539 3. C 3.8947 3.5594 0.3353 7.9175 4. C 3.9633 3.6442 0.3191 7.9692 5. C 3.9688 3.6463 0.3225 7.9901 6. C 3.9630 3.6434 0.3196 7.9668 7. C 3.9091 3.5674 0.3417 7.8959 8. H 0.9724 0.7270 0.2454 1.9713 9. H 0.9710 0.7268 0.2441 1.9656 10. H 0.9682 0.7259 0.2423 1.9718 11. H 0.9717 0.7274 0.2443 1.9654 12. H 0.9707 0.7289 0.2418 1.9695 13. H 0.9884 0.7166 0.2718 1.9768 14. H 0.9828 0.7143 0.2685 1.9656 15. Cl 0.6552 0.2836 0.3717 7.9232 16. N 2.5127 2.1140 0.3987 7.8965 17. N 3.3429 2.9961 0.3469 7.9723 18. N 2.3246 2.0815 0.2431 7.9529 $NRTSTR STR ! Wgt=10.75%; rhoNL=2.82354; D(0)=0.12424 LONE 15 3 16 3 18 1 END BOND S 1 2 S 1 13 S 1 14 S 1 15 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 16 17 T 17 18 END END STR ! Wgt=9.05%; rhoNL=3.04079; D(0)=0.12893 LONE 15 3 16 1 18 3 END BOND S 1 2 S 1 13 S 1 14 S 1 15 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 16 17 S 17 18 END END STR ! Wgt=6.23%; rhoNL=3.09151; D(0)=0.13000 LONE 15 4 16 1 17 1 18 1 END BOND S 1 2 S 1 13 S 1 14 S 1 16 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 16 17 S 16 18 D 17 18 END END STR ! Wgt=4.65%; rhoNL=3.21988; D(0)=0.13267 LONE 15 3 16 1 17 2 18 1 END BOND S 1 2 S 1 13 S 1 14 S 1 15 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 16 17 D 16 18 S 17 18 END END STR ! Wgt=4.37%; rhoNL=2.96278; D(0)=0.12726 LONE 15 4 16 2 18 1 END BOND S 1 2 S 1 13 S 1 14 S 1 16 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 16 17 T 17 18 END END STR ! Wgt=4.06%; rhoNL=3.07309; D(0)=0.12961 LONE 15 3 16 1 17 1 18 2 END BOND S 1 2 S 1 13 S 1 14 S 1 15 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 16 17 S 16 18 S 17 18 END END STR ! Wgt=4.01%; rhoNL=3.07530; D(0)=0.12965 LONE 15 3 16 1 17 1 18 2 END BOND S 1 2 S 1 13 S 1 14 S 1 15 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 16 17 S 16 18 S 17 18 END END STR ! Wgt=3.81%; rhoNL=4.67322; D(0)=0.15982 LONE 1 1 15 3 16 1 17 1 18 2 END BOND S 1 2 S 1 13 S 1 14 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 15 18 D 16 17 S 17 18 END END STR ! Wgt=3.18%; rhoNL=4.36553; D(0)=0.15447 LONE 15 3 17 1 18 3 END BOND S 1 2 S 1 13 S 1 14 S 1 15 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 16 17 S 16 18 END END STR ! Wgt=2.60%; rhoNL=3.12935; D(0)=0.13079 LONE 15 3 16 1 17 1 18 2 END BOND S 1 2 S 1 13 S 1 14 S 1 15 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 16 17 S 16 18 S 17 18 END END STR ! Wgt=2.55%; rhoNL=3.13156; D(0)=0.13084 LONE 15 3 16 1 17 1 18 2 END BOND S 1 2 S 1 13 S 1 14 S 1 15 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 16 17 S 16 18 S 17 18 END END STR ! Wgt=2.50%; rhoNL=3.03580; D(0)=0.12882 LONE 15 3 16 2 17 1 18 1 END BOND S 1 2 S 1 13 S 1 14 S 1 15 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 16 17 S 16 18 D 17 18 END END STR ! Wgt=2.47%; rhoNL=3.48322; D(0)=0.13798 LONE 15 4 16 3 18 1 END BOND D 1 2 S 1 13 S 1 14 S 2 3 S 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 16 17 T 17 18 END END STR ! Wgt=2.36%; rhoNL=4.57614; D(0)=0.15815 LONE 1 1 15 3 16 1 17 1 18 2 END BOND S 1 2 S 1 13 S 1 14 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 15 16 D 16 17 S 17 18 END END STR ! Wgt=1.94%; rhoNL=4.42472; D(0)=0.15551 LONE 3 1 15 3 16 1 17 1 18 2 END BOND D 1 2 S 1 13 S 1 14 S 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 16 17 S 16 18 S 17 18 END END STR ! Wgt=1.91%; rhoNL=4.32082; D(0)=0.15368 LONE 15 4 16 2 17 1 END BOND S 1 2 S 1 13 S 1 14 S 1 16 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 16 18 T 17 18 END END STR ! Wgt=1.89%; rhoNL=4.42693; D(0)=0.15555 LONE 3 1 15 3 16 1 17 1 18 2 END BOND D 1 2 S 1 13 S 1 14 S 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 16 17 S 16 18 S 17 18 END END STR ! Wgt=1.72%; rhoNL=4.67645; D(0)=0.15987 LONE 3 1 15 4 16 2 18 1 END BOND D 1 2 S 1 13 S 1 16 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 16 17 T 17 18 END END STR ! Wgt=1.65%; rhoNL=4.41506; D(0)=0.15534 LONE 15 3 17 1 18 3 END BOND S 1 2 S 1 13 S 1 14 S 1 15 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 16 17 S 16 18 END END STR ! Wgt=1.55%; rhoNL=3.00327; D(0)=0.12813 LONE 15 4 16 1 18 2 END BOND S 1 2 S 1 13 S 1 14 S 1 16 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 16 17 D 17 18 END END STR ! Wgt=1.38%; rhoNL=4.94011; D(0)=0.16432 LONE 1 1 15 3 16 1 17 1 18 2 END BOND S 1 2 S 1 13 S 1 14 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 15 16 S 16 17 S 16 18 S 17 18 END END STR ! Wgt=1.37%; rhoNL=3.78012; D(0)=0.14374 LONE 7 1 15 4 16 2 18 1 END BOND D 1 2 S 1 13 S 1 14 S 2 3 S 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 16 17 T 17 18 END END STR ! Wgt=1.34%; rhoNL=4.67129; D(0)=0.15979 LONE 5 1 15 4 16 2 18 1 END BOND S 1 2 S 1 13 S 1 14 S 1 16 S 2 3 D 2 7 T 3 4 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 16 17 T 17 18 END END STR ! Wgt=1.14%; rhoNL=4.66789; D(0)=0.15973 LONE 4 1 15 4 16 2 18 1 END BOND S 1 2 S 1 13 S 1 14 S 1 16 S 2 3 D 2 7 D 3 4 S 3 12 S 4 11 T 5 6 S 5 10 S 6 7 S 7 8 S 16 17 T 17 18 END END STR ! Wgt=1.08%; rhoNL=4.89808; D(0)=0.16362 LONE 8 1 15 4 16 2 18 1 END BOND S 1 2 S 1 13 S 1 14 S 1 16 T 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 16 17 T 17 18 END END STR ! Wgt=1.04%; rhoNL=3.09206; D(0)=0.13001 LONE 15 3 16 2 17 1 18 1 END BOND S 1 2 S 1 13 S 1 14 S 1 15 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 16 17 S 16 18 D 17 18 END END $END NBO analysis completed in 22.24 CPU seconds (22 wall seconds) Maximum scratch memory used by NBO was 53722831 words (409.87 MB) Maximum scratch memory used by G16NBO was 59913 words (0.46 MB) Opening RunExU unformatted file "/scratch/webmo-13362/557190/Gau-911.EUF" Read unf file /scratch/webmo-13362/557190/Gau-911.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H7N3Cl azide + benzyl chloride SN2 TS NAtoms= 18 NBasis= 183 NBsUse= 183 ICharg= -1 Multip= 1 NE= 88 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= 18 LenBuf= 4000 NRI=1 N= 18 Recovered energy= -895.471836088 dipole= 1.366331147304 -2.859894552954 0.335048493529 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C7H7Cl1N3(1-)\BESSELMAN\21-Jan -2021\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,So lvent=dimethylsulfoxide) Geom=Connectivity\\C7H7N3Cl azide + benzyl ch loride SN2 TS\\-1,1\C\C,1,1.451225819\C,2,1.409662353,1,120.5150257\C, 3,1.389907768,2,120.5230777,1,179.8452252,0\C,4,1.401492756,3,120.0519 114,2,-0.04908307,0\C,5,1.396232809,4,120.003749,3,0.26709464,0\C,2,1. 407792911,3,118.9142037,4,-0.29915407,0\H,7,1.085730614,2,119.4339386, 3,179.7364979,0\H,6,1.086359429,7,119.7979896,2,179.7911666,0\H,5,1.08 6504268,4,119.9542672,3,-179.7413547,0\H,4,1.086387543,5,120.0266712,6 ,-179.8456374,0\H,3,1.086861988,4,120.1955729,5,179.7964938,0\H,1,1.07 6889689,2,120.3006151,3,9.70681838,0\H,1,1.077073505,2,120.4528272,3,1 74.1709445,0\Cl,1,2.346536226,2,103.450299,3,-88.06732234,0\N,1,2.3824 10322,2,95.83899408,3,91.78276952,0\N,16,1.194936957,1,105.3942549,2,4 9.85415337,0\N,17,1.176417343,1,128.0795014,2,50.04387702,0\\Version=E S64L-G16RevC.01\State=1-A\HF=-895.4718361\RMSD=2.666e-09\Dipole=0.7795 266,0.5237964,3.0456676\Quadrupole=12.8982091,-20.4879848,7.5897757,-7 .991709,2.3652271,6.239538\PG=C01 [X(C7H7Cl1N3)]\\@ The archive entry for this job was punched. CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 10 minutes 3.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 52.8 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 10:17:58 2021.