Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556789/Gau-18750.inp" -scrdir="/scratch/webmo-13362/556789/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18751. 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 14-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------------------------------- C6H7NBr(+1) para-brominated arenium cation in water --------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 N 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 3 A11 4 D10 0 Br 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.48397 B2 1.34684 B3 1.44792 B4 1.44792 B5 1.34684 B6 1.08463 B7 1.08487 B8 1.31227 B9 1.0151 B10 1.0151 B11 1.08487 B12 1.08463 B13 2.0205 B14 1.09291 A1 122.13321 A2 119.97992 A3 120.13513 A4 119.97992 A5 120.62581 A6 118.85663 A7 119.93228 A8 121.74921 A9 121.74921 A10 121.16338 A11 120.62581 A12 107.05411 A13 111.81374 D1 -0.65779 D2 0.74225 D3 -0.74225 D4 179.92198 D5 179.35457 D6 -179.0548 D7 179.68911 D8 0.10835 D9 179.44131 D10 -179.92198 D11 119.71182 D12 -128.95321 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 1.483974 3 6 0 1.140521 0.000000 2.200344 4 6 0 2.420252 -0.014398 1.523183 5 6 0 2.477157 -0.012589 0.076386 6 6 0 1.337877 -0.012601 -0.641956 7 1 0 1.368283 -0.009984 -1.726153 8 1 0 3.447164 -0.012846 -0.409449 9 7 0 3.530734 -0.033145 2.222135 10 1 0 4.442452 -0.048264 1.776067 11 1 0 3.522948 -0.039604 3.237188 12 1 0 1.122183 0.009052 3.285024 13 1 0 -0.964289 0.011986 1.980380 14 35 0 -0.957400 -1.677697 -0.592561 15 1 0 -0.637897 0.789054 -0.406114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483974 0.000000 3 C 2.478367 1.346839 0.000000 4 C 2.859705 2.420613 1.447917 0.000000 5 C 2.478367 2.849171 2.509572 1.447917 0.000000 6 C 1.483974 2.511902 2.849171 2.420613 1.346839 7 H 2.202703 3.489587 3.933109 3.415383 2.116307 8 H 3.471420 3.932958 3.483071 2.188519 1.084873 9 N 4.171938 3.607223 2.390541 1.312271 2.390541 10 H 4.784571 4.452306 3.329427 2.038232 2.598571 11 H 4.784571 3.935288 2.598571 2.038232 3.329427 12 H 3.471420 2.122064 1.084873 2.188519 3.483071 13 H 2.202703 1.084627 2.116307 3.415383 3.933109 14 Br 2.020497 2.836068 3.875082 4.318735 3.875082 15 H 1.092908 2.145216 3.252537 3.704052 3.252537 6 7 8 9 10 6 C 0.000000 7 H 1.084627 0.000000 8 H 2.122064 2.460786 0.000000 9 N 3.607223 4.501745 2.632989 0.000000 10 H 3.935288 4.660207 2.401735 1.015103 0.000000 11 H 4.452306 5.410935 3.647523 1.015103 1.726394 12 H 3.932958 5.017252 4.365220 2.632989 3.647523 13 H 3.489587 4.379470 5.017252 4.501746 5.410935 14 Br 2.836068 3.078165 4.712266 5.547108 6.117504 15 H 2.145216 2.530952 4.163025 4.996117 5.592223 11 12 13 14 15 11 H 0.000000 12 H 2.401735 0.000000 13 H 4.660207 2.460786 0.000000 14 Br 6.117504 4.712266 3.078165 0.000000 15 H 5.592223 4.163025 2.530952 2.494334 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688124 -0.666081 0.000000 2 6 0 -0.681820 0.124316 1.255951 3 6 0 -0.681820 1.471154 1.254786 4 6 0 -0.673713 2.193588 -0.000000 5 6 0 -0.681820 1.471154 -1.254786 6 6 0 -0.681820 0.124316 -1.255951 7 1 0 -0.689124 -0.427417 -2.189735 8 1 0 -0.686215 2.033357 -2.182610 9 7 0 -0.654960 3.505725 -0.000000 10 1 0 -0.644169 4.039775 -0.863197 11 1 0 -0.644169 4.039775 0.863197 12 1 0 -0.686215 2.033357 2.182610 13 1 0 -0.689124 -0.427417 2.189735 14 35 0 0.989589 -1.791998 0.000000 15 1 0 -1.477191 -1.422269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7996190 0.7207658 0.6641066 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 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 **** 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 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 **** 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 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 56 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 56 symmetry adapted basis functions of A" symmetry. 149 basis functions, 307 primitive gaussians, 149 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.2410531988 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.688124 -0.666081 0.000000 2 C 2 1.9255 1.100 -0.681820 0.124316 1.255951 3 C 3 1.9255 1.100 -0.681820 1.471154 1.254786 4 C 4 1.9255 1.100 -0.673713 2.193588 -0.000000 5 C 5 1.9255 1.100 -0.681820 1.471154 -1.254786 6 C 6 1.9255 1.100 -0.681820 0.124316 -1.255951 7 H 7 1.4430 1.100 -0.689124 -0.427417 -2.189735 8 H 8 1.4430 1.100 -0.686215 2.033357 -2.182610 9 N 9 1.8300 1.100 -0.654960 3.505725 -0.000000 10 H 10 1.4430 1.100 -0.644169 4.039775 -0.863197 11 H 11 1.4430 1.100 -0.644169 4.039775 0.863197 12 H 12 1.4430 1.100 -0.686215 2.033357 2.182610 13 H 13 1.4430 1.100 -0.689124 -0.427417 2.189735 14 Br 14 2.0945 1.100 0.989589 -1.791998 0.000000 15 H 15 1.4430 1.100 -1.477191 -1.422269 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 6.67D-04 NBF= 93 56 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 93 56 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=93841400. 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= 5989707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1404. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1399 1309. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1404. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1407 1101. Error on total polarization charges = 0.00636 SCF Done: E(RB3LYP) = -2859.13376807 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0066 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.93043 -61.89235 -56.41345 -56.40912 -56.40899 Alpha occ. eigenvalues -- -14.43730 -10.32667 -10.29006 -10.25879 -10.25879 Alpha occ. eigenvalues -- -10.24466 -10.24466 -8.60328 -6.55800 -6.54396 Alpha occ. eigenvalues -- -6.54362 -2.67336 -2.66959 -2.66930 -2.65812 Alpha occ. eigenvalues -- -2.65812 -1.01311 -0.90446 -0.81865 -0.81148 Alpha occ. eigenvalues -- -0.74562 -0.67195 -0.67086 -0.59188 -0.58192 Alpha occ. eigenvalues -- -0.54412 -0.48892 -0.48122 -0.47967 -0.46821 Alpha occ. eigenvalues -- -0.43963 -0.40931 -0.39011 -0.32775 -0.31453 Alpha occ. eigenvalues -- -0.30101 -0.29498 Alpha virt. eigenvalues -- -0.13468 -0.04145 -0.02675 0.05841 0.06494 Alpha virt. eigenvalues -- 0.08631 0.09346 0.13068 0.14049 0.15552 Alpha virt. eigenvalues -- 0.15946 0.16876 0.21589 0.24234 0.28699 Alpha virt. eigenvalues -- 0.29640 0.31716 0.37998 0.39571 0.42044 Alpha virt. eigenvalues -- 0.43010 0.45526 0.45792 0.47077 0.48001 Alpha virt. eigenvalues -- 0.48381 0.48692 0.50814 0.51952 0.53699 Alpha virt. eigenvalues -- 0.54617 0.55783 0.57107 0.58746 0.59866 Alpha virt. eigenvalues -- 0.60837 0.64974 0.68860 0.69680 0.74577 Alpha virt. eigenvalues -- 0.76902 0.80695 0.80805 0.82758 0.82844 Alpha virt. eigenvalues -- 0.84181 0.84874 0.88572 0.89386 0.92581 Alpha virt. eigenvalues -- 0.94404 0.95809 1.02790 1.06226 1.11136 Alpha virt. eigenvalues -- 1.12024 1.12290 1.20749 1.28520 1.34309 Alpha virt. eigenvalues -- 1.38102 1.40206 1.40846 1.44406 1.46380 Alpha virt. eigenvalues -- 1.54072 1.55147 1.58953 1.66458 1.67524 Alpha virt. eigenvalues -- 1.72752 1.81213 1.85362 1.88912 1.90950 Alpha virt. eigenvalues -- 1.92333 1.94224 1.99965 2.02447 2.08227 Alpha virt. eigenvalues -- 2.12280 2.15980 2.16338 2.23925 2.29509 Alpha virt. eigenvalues -- 2.31907 2.38289 2.40762 2.51206 2.52499 Alpha virt. eigenvalues -- 2.54398 2.58937 2.65026 2.67838 2.78705 Alpha virt. eigenvalues -- 2.79515 3.05877 3.24505 3.77863 4.01343 Alpha virt. eigenvalues -- 4.08486 4.14289 4.27181 4.33661 4.63571 Alpha virt. eigenvalues -- 8.60548 73.10268 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.93043 -61.89235 -56.41345 -56.40912 -56.40899 1 1 C 1S 0.00007 0.00060 0.00077 0.00000 -0.00009 2 2S 0.00041 0.00360 0.00427 0.00000 -0.00043 3 2PX -0.00014 -0.00123 0.00060 0.00000 -0.00027 4 2PY 0.00012 0.00102 -0.00038 0.00000 0.00010 5 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 6 3S -0.00263 -0.02277 -0.02780 0.00000 0.00470 7 3PX -0.00021 -0.00178 -0.00347 0.00000 0.00143 8 3PY -0.00123 -0.01071 -0.00929 0.00000 0.00223 9 3PZ 0.00000 0.00000 0.00000 0.00357 0.00000 10 4XX -0.00003 -0.00028 0.00035 0.00000 -0.00022 11 4YY -0.00004 -0.00038 0.00058 0.00000 0.00006 12 4ZZ -0.00001 -0.00014 0.00092 0.00000 -0.00002 13 4XY 0.00010 0.00090 0.00101 0.00000 0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00022 0.00000 16 2 C 1S -0.00004 -0.00031 -0.00041 0.00007 0.00017 17 2S -0.00023 -0.00203 -0.00190 0.00037 0.00069 18 2PX -0.00003 -0.00023 -0.00026 0.00016 0.00015 19 2PY -0.00005 -0.00043 0.00005 -0.00016 0.00005 20 2PZ 0.00000 0.00001 0.00025 0.00003 -0.00004 21 3S 0.00178 0.01550 0.01947 -0.00096 -0.00692 22 3PX 0.00036 0.00315 0.00265 -0.00087 -0.00101 23 3PY 0.00009 0.00081 0.00078 0.00395 -0.00178 24 3PZ -0.00124 -0.01077 -0.01154 0.00125 0.00240 25 4XX -0.00004 -0.00034 -0.00073 0.00011 0.00032 26 4YY 0.00003 0.00025 -0.00030 0.00017 0.00011 27 4ZZ 0.00002 0.00018 -0.00028 -0.00008 0.00025 28 4XY -0.00003 -0.00024 -0.00028 0.00011 0.00004 29 4XZ -0.00004 -0.00032 -0.00035 0.00006 0.00015 30 4YZ 0.00003 0.00029 0.00018 -0.00010 -0.00007 31 3 C 1S 0.00000 0.00002 0.00017 0.00002 -0.00007 32 2S 0.00005 0.00046 0.00089 0.00010 -0.00038 33 2PX -0.00001 -0.00009 0.00005 -0.00002 0.00004 34 2PY 0.00005 0.00043 0.00009 0.00006 -0.00004 35 2PZ 0.00001 0.00004 -0.00015 -0.00002 0.00002 36 3S -0.00076 -0.00666 -0.01211 -0.00241 0.00520 37 3PX -0.00012 -0.00104 -0.00113 0.00032 0.00031 38 3PY 0.00023 0.00201 0.00379 0.00178 -0.00217 39 3PZ 0.00055 0.00481 0.00904 -0.00045 -0.00213 40 4XX -0.00001 -0.00010 0.00028 0.00005 -0.00013 41 4YY -0.00004 -0.00034 0.00003 -0.00010 0.00005 42 4ZZ -0.00002 -0.00018 -0.00003 0.00004 -0.00000 43 4XY 0.00002 0.00018 0.00011 -0.00005 -0.00006 44 4XZ 0.00000 0.00003 0.00005 -0.00001 -0.00001 45 4YZ -0.00002 -0.00014 -0.00006 -0.00000 0.00001 46 4 C 1S -0.00000 -0.00003 -0.00014 0.00000 0.00003 47 2S -0.00002 -0.00020 -0.00078 0.00000 0.00018 48 2PX -0.00002 -0.00014 -0.00012 0.00000 0.00005 49 2PY -0.00001 -0.00009 -0.00008 0.00000 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 51 3S 0.00084 0.00739 0.01390 0.00000 -0.00371 52 3PX 0.00009 0.00078 0.00079 0.00000 -0.00025 53 3PY -0.00018 -0.00165 -0.00724 0.00000 0.00180 54 3PZ 0.00000 0.00000 0.00000 -0.00078 0.00000 55 4XX -0.00000 -0.00004 -0.00023 0.00000 0.00004 56 4YY -0.00001 -0.00004 -0.00001 0.00000 -0.00004 57 4ZZ 0.00001 0.00012 0.00008 0.00000 -0.00002 58 4XY 0.00001 0.00004 0.00001 0.00000 -0.00001 59 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00002 0.00017 -0.00002 -0.00007 62 2S 0.00005 0.00046 0.00089 -0.00010 -0.00038 63 2PX -0.00001 -0.00009 0.00005 0.00002 0.00004 64 2PY 0.00005 0.00043 0.00009 -0.00006 -0.00004 65 2PZ -0.00001 -0.00004 0.00015 -0.00002 -0.00002 66 3S -0.00076 -0.00666 -0.01211 0.00241 0.00520 67 3PX -0.00012 -0.00104 -0.00113 -0.00032 0.00031 68 3PY 0.00023 0.00201 0.00379 -0.00178 -0.00217 69 3PZ -0.00055 -0.00481 -0.00904 -0.00045 0.00213 70 4XX -0.00001 -0.00010 0.00028 -0.00005 -0.00013 71 4YY -0.00004 -0.00034 0.00003 0.00010 0.00005 72 4ZZ -0.00002 -0.00018 -0.00003 -0.00004 -0.00000 73 4XY 0.00002 0.00018 0.00011 0.00005 -0.00006 74 4XZ -0.00000 -0.00003 -0.00005 -0.00001 0.00001 75 4YZ 0.00002 0.00014 0.00006 -0.00000 -0.00001 76 6 C 1S -0.00004 -0.00031 -0.00041 -0.00007 0.00017 77 2S -0.00023 -0.00203 -0.00190 -0.00037 0.00069 78 2PX -0.00003 -0.00023 -0.00026 -0.00016 0.00015 79 2PY -0.00005 -0.00043 0.00005 0.00016 0.00005 80 2PZ -0.00000 -0.00001 -0.00025 0.00003 0.00004 81 3S 0.00178 0.01550 0.01947 0.00096 -0.00692 82 3PX 0.00036 0.00315 0.00265 0.00087 -0.00101 83 3PY 0.00009 0.00081 0.00078 -0.00395 -0.00178 84 3PZ 0.00124 0.01077 0.01154 0.00125 -0.00240 85 4XX -0.00004 -0.00034 -0.00073 -0.00011 0.00032 86 4YY 0.00003 0.00025 -0.00030 -0.00017 0.00011 87 4ZZ 0.00002 0.00018 -0.00028 0.00008 0.00025 88 4XY -0.00003 -0.00024 -0.00028 -0.00011 0.00004 89 4XZ 0.00004 0.00032 0.00035 0.00006 -0.00015 90 4YZ -0.00003 -0.00029 -0.00018 -0.00010 0.00007 91 7 H 1S -0.00005 -0.00040 -0.00009 -0.00054 -0.00003 92 2S 0.00051 0.00440 0.00267 0.00030 -0.00033 93 8 H 1S -0.00002 -0.00015 -0.00044 -0.00003 0.00006 94 2S -0.00015 -0.00134 -0.00265 0.00006 0.00069 95 9 N 1S 0.00000 0.00004 0.00001 0.00000 -0.00002 96 2S 0.00002 0.00017 0.00001 0.00000 -0.00008 97 2PX 0.00000 0.00000 0.00000 0.00000 -0.00000 98 2PY -0.00000 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0.04028 0.35619 0.00398 0.00000 -0.00031 139 11XY -0.00000 -0.00004 0.00001 0.00000 -0.00001 140 11XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 141 11YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 142 12XX 0.01034 0.08989 0.00548 0.00000 -0.00072 143 12YY 0.01041 0.09051 0.00572 0.00000 -0.00047 144 12ZZ 0.01032 0.08970 0.00496 0.00000 -0.00043 145 12XY -0.00004 -0.00031 -0.00041 0.00000 0.00008 146 12XZ 0.00000 0.00000 0.00000 -0.00013 0.00000 147 12YZ 0.00000 0.00000 0.00000 0.00033 0.00000 148 15 H 1S 0.00001 0.00008 0.00008 0.00000 -0.00014 149 2S 0.00019 0.00167 0.00077 0.00000 0.00154 6 7 8 9 10 O O O O O Eigenvalues -- -14.43730 -10.32667 -10.29006 -10.25879 -10.25879 1 1 C 1S -0.00000 -0.00018 0.99323 0.00000 -0.00683 2 2S 0.00000 -0.00037 0.05080 0.00000 -0.00072 3 2PX -0.00000 -0.00004 0.00063 0.00000 -0.00001 4 2PY 0.00000 -0.00002 -0.00007 0.00000 -0.00021 5 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 6 3S 0.00012 0.00387 -0.02668 0.00000 0.00869 7 3PX 0.00000 0.00022 -0.00177 0.00000 -0.00045 8 3PY 0.00005 0.00178 -0.00399 0.00000 0.00462 9 3PZ 0.00000 0.00000 0.00000 0.00138 0.00000 10 4XX 0.00000 -0.00015 -0.00870 0.00000 -0.00018 11 4YY -0.00000 -0.00004 -0.00881 0.00000 -0.00012 12 4ZZ -0.00001 -0.00003 -0.00865 0.00000 -0.00053 13 4XY 0.00000 -0.00000 0.00023 0.00000 0.00009 14 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00000 16 2 C 1S 0.00000 0.00004 0.00451 0.70173 0.70178 17 2S 0.00001 0.00005 -0.00035 0.03506 0.03527 18 2PX -0.00000 -0.00001 0.00005 0.00005 0.00007 19 2PY 0.00000 -0.00011 0.00005 0.00004 0.00004 20 2PZ 0.00001 0.00003 0.00018 -0.00037 -0.00029 21 3S -0.00026 -0.00447 0.00992 -0.01020 -0.01514 22 3PX -0.00000 -0.00004 0.00026 -0.00013 -0.00015 23 3PY -0.00008 -0.00096 0.00004 -0.00101 -0.00182 24 3PZ 0.00009 0.00198 -0.00553 0.00166 0.00367 25 4XX -0.00000 -0.00002 -0.00027 -0.00673 -0.00666 26 4YY 0.00002 0.00009 -0.00023 -0.00640 -0.00631 27 4ZZ -0.00000 0.00004 -0.00033 -0.00662 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-0.00000 0.00000 0.00000 146 12XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 147 12YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 148 15 H 1S 0.00000 -0.00006 -0.00033 -0.00000 0.00000 149 2S 0.00000 -0.00092 0.00160 -0.00001 0.00000 126 127 128 129 130 126 7PZ 2.30634 127 8PX -0.00000 2.42242 128 8PY -0.00000 -0.00000 2.45402 129 8PZ -0.31199 0.00000 0.00000 2.48166 130 9PX 0.00000 -0.09350 0.00000 -0.00000 0.56065 131 9PY 0.00000 0.00000 -0.11482 -0.00000 -0.00000 132 9PZ 0.00215 -0.00000 -0.00000 -0.13356 0.00000 133 10PX 0.00000 -0.02680 0.00000 -0.00000 0.26496 134 10PY 0.00000 0.00000 -0.03537 -0.00000 -0.00000 135 10PZ 0.00091 -0.00000 -0.00000 -0.04175 0.00000 136 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 15 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00036 149 2S 0.00000 0.00041 -0.00003 -0.00000 -0.00798 131 132 133 134 135 131 9PY 0.66410 132 9PZ 0.00000 0.75365 133 10PX -0.00000 0.00000 0.29766 134 10PY 0.35697 0.00000 -0.00000 0.45002 135 10PZ 0.00000 0.42492 0.00000 0.00000 0.55078 136 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 144 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 15 H 1S 0.00003 0.00000 -0.00679 0.00060 0.00000 149 2S 0.00058 0.00000 -0.02544 0.00243 0.00000 136 137 138 139 140 136 11XX 2.68941 137 11YY -0.09479 2.68904 138 11ZZ -0.09489 -0.09501 2.68921 139 11XY 0.00000 -0.00000 0.00000 1.98263 140 11XZ 0.00000 -0.00000 0.00000 0.00000 1.98254 141 11YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 142 12XX 0.04718 0.01167 0.01188 -0.00000 0.00000 143 12YY 0.01136 0.04739 0.01186 -0.00000 0.00000 144 12ZZ 0.01116 0.01143 0.04714 -0.00000 0.00000 145 12XY 0.00000 0.00000 0.00000 0.00845 0.00000 146 12XZ 0.00000 0.00000 0.00000 0.00000 0.00834 147 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 15 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 149 2S 0.00002 0.00001 0.00002 0.00000 0.00000 141 142 143 144 145 141 11YZ 1.98275 142 12XX 0.00000 0.06527 143 12YY 0.00000 0.01951 0.06016 144 12ZZ 0.00000 0.01863 0.01865 0.05661 145 12XY -0.00000 0.00000 0.00000 0.00000 0.00504 146 12XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 147 12YZ 0.00821 0.00000 0.00000 0.00000 -0.00000 148 15 H 1S -0.00000 0.00035 -0.00003 -0.00001 -0.00005 149 2S 0.00000 0.00018 -0.00044 -0.00019 -0.00022 146 147 148 149 146 12XZ 0.00200 147 12YZ 0.00000 0.00180 148 15 H 1S -0.00000 -0.00000 0.20883 149 2S -0.00000 -0.00000 0.08272 0.09351 Gross orbital populations: 1 1 1 C 1S 1.99252 2 2S 0.69688 3 2PX 0.60585 4 2PY 0.70332 5 2PZ 0.73756 6 3S 0.65025 7 3PX 0.32703 8 3PY 0.28919 9 3PZ 0.21344 10 4XX -0.00212 11 4YY -0.00050 12 4ZZ -0.00045 13 4XY 0.01098 14 4XZ 0.00636 15 4YZ 0.01164 16 2 C 1S 1.99202 17 2S 0.72563 18 2PX 0.50218 19 2PY 0.78497 20 2PZ 0.75221 21 3S 0.53700 22 3PX 0.34948 23 3PY 0.19633 24 3PZ 0.22100 25 4XX -0.02474 26 4YY 0.00349 27 4ZZ 0.00935 28 4XY 0.00693 29 4XZ 0.00166 30 4YZ 0.01452 31 3 C 1S 1.99184 32 2S 0.71167 33 2PX 0.59147 34 2PY 0.77352 35 2PZ 0.73409 36 3S 0.48586 37 3PX 0.42006 38 3PY 0.19737 39 3PZ 0.19742 40 4XX -0.02402 41 4YY 0.00452 42 4ZZ 0.00873 43 4XY 0.00434 44 4XZ 0.00191 45 4YZ 0.01499 46 4 C 1S 1.99199 47 2S 0.74463 48 2PX 0.47564 49 2PY 0.74014 50 2PZ 0.80450 51 3S 0.37480 52 3PX 0.28159 53 3PY 0.05403 54 3PZ 0.10295 55 4XX -0.02624 56 4YY 0.00808 57 4ZZ 0.00380 58 4XY 0.01645 59 4XZ 0.00621 60 4YZ 0.01762 61 5 C 1S 1.99184 62 2S 0.71167 63 2PX 0.59147 64 2PY 0.77352 65 2PZ 0.73409 66 3S 0.48586 67 3PX 0.42006 68 3PY 0.19737 69 3PZ 0.19742 70 4XX -0.02402 71 4YY 0.00452 72 4ZZ 0.00873 73 4XY 0.00434 74 4XZ 0.00191 75 4YZ 0.01499 76 6 C 1S 1.99202 77 2S 0.72563 78 2PX 0.50218 79 2PY 0.78497 80 2PZ 0.75221 81 3S 0.53700 82 3PX 0.34948 83 3PY 0.19633 84 3PZ 0.22100 85 4XX -0.02474 86 4YY 0.00349 87 4ZZ 0.00935 88 4XY 0.00693 89 4XZ 0.00166 90 4YZ 0.01452 91 7 H 1S 0.52202 92 2S 0.25344 93 8 H 1S 0.52156 94 2S 0.26371 95 9 N 1S 1.99157 96 2S 0.77484 97 2PX 0.89199 98 2PY 0.83017 99 2PZ 0.85050 100 3S 0.89605 101 3PX 0.63333 102 3PY 0.35406 103 3PZ 0.46685 104 4XX -0.02539 105 4YY 0.01038 106 4ZZ 0.02113 107 4XY 0.00389 108 4XZ 0.00008 109 4YZ 0.01413 110 10 H 1S 0.48373 111 2S 0.09539 112 11 H 1S 0.48373 113 2S 0.09539 114 12 H 1S 0.52156 115 2S 0.26371 116 13 H 1S 0.52202 117 2S 0.25344 118 14 Br 1S 2.00261 119 2S 2.18373 120 3S 0.74306 121 4S 1.67095 122 5S 1.19379 123 6S 0.82731 124 7PX 1.99677 125 7PY 1.99706 126 7PZ 1.99742 127 8PX 1.99189 128 8PY 1.99310 129 8PZ 1.99420 130 9PX 0.81575 131 9PY 0.93961 132 9PZ 1.04859 133 10PX 0.58419 134 10PY 0.77505 135 10PZ 0.92270 136 11XX 1.05524 137 11YY 1.05528 138 11ZZ 1.05510 139 11XY 1.99059 140 11XZ 1.99077 141 11YZ 1.99089 142 12XX 0.08591 143 12YY 0.06412 144 12ZZ 0.05065 145 12XY 0.02647 146 12XZ 0.01367 147 12YZ 0.01304 148 15 H 1S 0.51179 149 2S 0.21563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126679 0.345276 -0.029946 -0.040625 -0.029946 0.345276 2 C 0.345276 4.912540 0.602104 0.005180 -0.026353 -0.027025 3 C -0.029946 0.602104 4.891550 0.444370 -0.055872 -0.026353 4 C -0.040625 0.005180 0.444370 4.477364 0.444370 0.005180 5 C -0.029946 -0.026353 -0.055872 0.444370 4.891550 0.602104 6 C 0.345276 -0.027025 -0.026353 0.005180 0.602104 4.912540 7 H -0.041131 0.003649 0.000367 0.003361 -0.025159 0.364386 8 H 0.004787 -0.000372 0.004433 -0.040241 0.364831 -0.033112 9 N 0.000342 0.004926 -0.059688 0.374475 -0.059688 0.004926 10 H 0.000008 -0.000136 0.004040 -0.019743 -0.004454 0.000066 11 H 0.000008 0.000066 -0.004454 -0.019743 0.004040 -0.000136 12 H 0.004787 -0.033112 0.364831 -0.040241 0.004433 -0.000372 13 H -0.041131 0.364386 -0.025159 0.003361 0.000367 0.003649 14 Br 0.234868 -0.046568 0.002159 -0.001190 0.002159 -0.046568 15 H 0.362702 -0.032519 0.001381 0.000320 0.001381 -0.032519 7 8 9 10 11 12 1 C -0.041131 0.004787 0.000342 0.000008 0.000008 0.004787 2 C 0.003649 -0.000372 0.004926 -0.000136 0.000066 -0.033112 3 C 0.000367 0.004433 -0.059688 0.004040 -0.004454 0.364831 4 C 0.003361 -0.040241 0.374475 -0.019743 -0.019743 -0.040241 5 C -0.025159 0.364831 -0.059688 -0.004454 0.004040 0.004433 6 C 0.364386 -0.033112 0.004926 0.000066 -0.000136 -0.000372 7 H 0.477244 -0.004976 -0.000109 -0.000010 0.000003 0.000008 8 H -0.004976 0.492046 -0.006179 0.004448 -0.000091 -0.000067 9 N -0.000109 -0.006179 6.841961 0.309448 0.309448 -0.006179 10 H -0.000010 0.004448 0.309448 0.303163 -0.017617 -0.000091 11 H 0.000003 -0.000091 0.309448 -0.017617 0.303163 0.004448 12 H 0.000008 -0.000067 -0.006179 -0.000091 0.004448 0.492046 13 H -0.000093 0.000008 -0.000109 0.000003 -0.000010 -0.004976 14 Br 0.000054 -0.000135 0.000007 -0.000001 -0.000001 -0.000135 15 H -0.002129 -0.000112 0.000006 -0.000000 -0.000000 -0.000112 13 14 15 1 C -0.041131 0.234868 0.362702 2 C 0.364386 -0.046568 -0.032519 3 C -0.025159 0.002159 0.001381 4 C 0.003361 -0.001190 0.000320 5 C 0.000367 0.002159 0.001381 6 C 0.003649 -0.046568 -0.032519 7 H -0.000093 0.000054 -0.002129 8 H 0.000008 -0.000135 -0.000112 9 N -0.000109 0.000007 0.000006 10 H 0.000003 -0.000001 -0.000000 11 H -0.000010 -0.000001 -0.000000 12 H -0.004976 -0.000135 -0.000112 13 H 0.477244 0.000054 -0.002129 14 Br 0.000054 34.961437 -0.036622 15 H -0.002129 -0.036622 0.467776 Mulliken charges: 1 1 C -0.241952 2 C -0.072042 3 C -0.113764 4 C 0.403803 5 C -0.113764 6 C -0.072042 7 H 0.224535 8 H 0.214732 9 N -0.713587 10 H 0.420876 11 H 0.420876 12 H 0.214732 13 H 0.224535 14 Br -0.069519 15 H 0.272579 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030627 2 C 0.152493 3 C 0.100969 4 C 0.403803 5 C 0.100969 6 C 0.152493 9 N 0.128165 14 Br -0.069519 Electronic spatial extent (au): = 1574.1086 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5723 Y= 10.4356 Z= 0.0000 Tot= 11.3933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4848 YY= -15.3192 ZZ= -44.7148 XY= -5.4255 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9785 YY= 23.1871 ZZ= -6.2085 XY= -5.4255 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.6414 YYY= 120.5616 ZZZ= -0.0000 XYY= -17.7932 XXY= -18.9911 XXZ= 0.0000 XZZ= -0.4059 YZZ= 5.1785 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.4978 YYYY= -540.6030 ZZZZ= -261.8570 XXXY= 186.1625 XXXZ= 0.0000 YYYX= 76.6352 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -225.0035 XXZZ= -99.5262 YYZZ= -186.8396 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 51.1231 N-N= 5.432410531988D+02 E-N=-7.871302334051D+03 KE= 2.840517567162D+03 Symmetry A' KE= 2.380423572262D+03 Symmetry A" KE= 4.600939948998D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.930428 583.638392 2 O -61.892352 119.592236 3 O -56.413453 117.120016 4 O -56.409116 117.145473 5 O -56.408993 117.147743 6 O -14.437297 21.954715 7 O -10.326674 15.883516 8 O -10.290062 15.888406 9 O -10.258789 15.880156 10 O -10.258788 15.881432 11 O -10.244659 15.879139 12 O -10.244657 15.879971 13 O -8.603280 27.622131 14 O -6.557997 26.126791 15 O -6.543956 26.149095 16 O -6.543615 26.150394 17 O -2.673364 21.387078 18 O -2.669589 21.396751 19 O -2.669302 21.396675 20 O -2.658120 21.404893 21 O -2.658120 21.404758 22 O -1.013112 1.913571 23 O -0.904458 1.604991 24 O -0.818655 2.359066 25 O -0.811482 1.638350 26 O -0.745618 2.806283 27 O -0.671946 1.382327 28 O -0.670855 1.864130 29 O -0.591878 1.354174 30 O -0.581915 1.440997 31 O -0.544121 1.310698 32 O -0.488925 1.521650 33 O -0.481223 1.299051 34 O -0.479670 1.210778 35 O -0.468207 1.401265 36 O -0.439634 1.345554 37 O -0.409310 1.872544 38 O -0.390113 1.393600 39 O -0.327750 1.512475 40 O -0.314531 1.567946 41 O -0.301006 2.438125 42 O -0.294978 2.091450 43 V -0.134681 1.834112 44 V -0.041452 1.406421 45 V -0.026748 2.076662 46 V 0.058413 1.163752 47 V 0.064939 1.358669 48 V 0.086307 1.078089 49 V 0.093459 1.332555 50 V 0.130679 1.224045 51 V 0.140490 1.087995 52 V 0.155521 1.393830 53 V 0.159456 1.528536 54 V 0.168761 1.669948 55 V 0.215894 1.538297 56 V 0.242344 1.690921 57 V 0.286986 1.690207 58 V 0.296400 1.745991 59 V 0.317161 2.154315 60 V 0.379980 1.823092 61 V 0.395707 1.734180 62 V 0.420444 1.895053 63 V 0.430101 2.424452 64 V 0.455264 2.188831 65 V 0.457925 2.518093 66 V 0.470765 2.549428 67 V 0.480008 2.514012 68 V 0.483807 2.558567 69 V 0.486924 2.582896 70 V 0.508140 2.110593 71 V 0.519522 2.438872 72 V 0.536990 2.470699 73 V 0.546171 2.253652 74 V 0.557835 1.986139 75 V 0.571069 2.160056 76 V 0.587455 2.199887 77 V 0.598656 2.283796 78 V 0.608366 2.310351 79 V 0.649743 2.456477 80 V 0.688605 2.385916 81 V 0.696798 2.528818 82 V 0.745767 2.402089 83 V 0.769022 2.376187 84 V 0.806955 2.660005 85 V 0.808048 2.928529 86 V 0.827577 2.897940 87 V 0.828441 2.662504 88 V 0.841814 2.494514 89 V 0.848735 2.890314 90 V 0.885717 2.541998 91 V 0.893858 2.485792 92 V 0.925807 2.918613 93 V 0.944041 2.554286 94 V 0.958090 2.463280 95 V 1.027901 2.458580 96 V 1.062262 2.195382 97 V 1.111362 2.238180 98 V 1.120244 2.457580 99 V 1.122905 2.473520 100 V 1.207493 2.435679 101 V 1.285198 2.585170 102 V 1.343087 2.796075 103 V 1.381018 2.568019 104 V 1.402056 2.648561 105 V 1.408458 2.646067 106 V 1.444055 2.689311 107 V 1.463798 2.754642 108 V 1.540717 5.727802 109 V 1.551468 2.790465 110 V 1.589530 2.836172 111 V 1.664580 2.987610 112 V 1.675240 3.148583 113 V 1.727524 3.172489 114 V 1.812131 3.129083 115 V 1.853622 3.377968 116 V 1.889116 3.535041 117 V 1.909502 3.235764 118 V 1.923327 3.472837 119 V 1.942244 3.607852 120 V 1.999649 3.596748 121 V 2.024470 3.569681 122 V 2.082267 3.352122 123 V 2.122798 3.544791 124 V 2.159804 3.490245 125 V 2.163379 3.600247 126 V 2.239248 3.703641 127 V 2.295088 3.612048 128 V 2.319066 3.955024 129 V 2.382890 3.839591 130 V 2.407617 3.764356 131 V 2.512063 4.239027 132 V 2.524990 4.025740 133 V 2.543978 3.893426 134 V 2.589370 4.296187 135 V 2.650257 4.598230 136 V 2.678381 4.584518 137 V 2.787055 4.695297 138 V 2.795154 4.506304 139 V 3.058773 4.936201 140 V 3.245048 5.141950 141 V 3.778627 10.177753 142 V 4.013432 10.144694 143 V 4.084861 10.188379 144 V 4.142891 10.344100 145 V 4.271812 10.136184 146 V 4.336608 10.299054 147 V 4.635713 10.534616 148 V 8.605483 33.317938 149 V 73.102676 337.176658 Total kinetic energy from orbitals= 2.840517567162D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556789/Gau-18751.EIn" output file "/scratch/webmo-13362/556789/Gau-18751.EOu" message file "/scratch/webmo-13362/556789/Gau-18751.EMs" fchk file "/scratch/webmo-13362/556789/Gau-18751.EFC" mat. el file "/scratch/webmo-13362/556789/Gau-18751.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556789/Gau-18751.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 54 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 54 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 54 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 136 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 136 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 136 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 162 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 15 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 30 to matrix element file. Write BOND TYPES from file 0 offset 0 length 30 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 15 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 15 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 15 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 15 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 15 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 60 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 15 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 15 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 15 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 15 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 15 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 15 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 15 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 15 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 45 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 45 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 11175 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 11175 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 11175 length 11175 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 11175 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 22201 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 33525 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 149 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 22201 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 11175 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 11175 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 11175 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 11175 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: C6H7NBr(+1) para-brominated arenium cation in water NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.29001 2 C 1 s Val( 2s) 1.05727 -0.25779 3 C 1 s Ryd( 3s) 0.00191 1.30260 4 C 1 s Ryd( 4s) 0.00002 4.23232 5 C 1 px Val( 2p) 1.06885 -0.18637 6 C 1 px Ryd( 3p) 0.00168 0.74582 7 C 1 py Val( 2p) 1.13110 -0.16019 8 C 1 py Ryd( 3p) 0.00474 0.68664 9 C 1 pz Val( 2p) 1.07040 -0.11916 10 C 1 pz Ryd( 3p) 0.00561 0.65107 11 C 1 dxy Ryd( 3d) 0.00177 2.00153 12 C 1 dxz Ryd( 3d) 0.00087 1.78764 13 C 1 dyz Ryd( 3d) 0.00105 2.26953 14 C 1 dx2y2 Ryd( 3d) 0.00071 1.93814 15 C 1 dz2 Ryd( 3d) 0.00111 2.16817 16 C 2 s Cor( 1s) 2.00000 -10.25875 17 C 2 s Val( 2s) 0.98368 -0.16279 18 C 2 s Ryd( 3s) 0.00106 1.00867 19 C 2 s Ryd( 4s) 0.00008 4.19479 20 C 2 px Val( 2p) 0.85704 -0.15181 21 C 2 px Ryd( 3p) 0.00233 0.58861 22 C 2 py Val( 2p) 1.09644 -0.05484 23 C 2 py Ryd( 3p) 0.00398 0.69981 24 C 2 pz Val( 2p) 1.15193 -0.09366 25 C 2 pz Ryd( 3p) 0.00505 0.97010 26 C 2 dxy Ryd( 3d) 0.00085 1.86987 27 C 2 dxz Ryd( 3d) 0.00012 1.78015 28 C 2 dyz Ryd( 3d) 0.00108 2.27305 29 C 2 dx2y2 Ryd( 3d) 0.00075 2.28070 30 C 2 dz2 Ryd( 3d) 0.00106 2.17114 31 C 3 s Cor( 1s) 2.00000 -10.24464 32 C 3 s Val( 2s) 0.97616 -0.14801 33 C 3 s Ryd( 3s) 0.00076 1.15750 34 C 3 s Ryd( 4s) 0.00004 4.02678 35 C 3 px Val( 2p) 1.02250 -0.15508 36 C 3 px Ryd( 3p) 0.00049 0.58616 37 C 3 py Val( 2p) 1.11866 -0.06738 38 C 3 py Ryd( 3p) 0.00478 0.78272 39 C 3 pz Val( 2p) 1.14390 -0.08728 40 C 3 pz Ryd( 3p) 0.00444 0.98792 41 C 3 dxy Ryd( 3d) 0.00057 1.87563 42 C 3 dxz Ryd( 3d) 0.00030 1.76792 43 C 3 dyz Ryd( 3d) 0.00105 2.30626 44 C 3 dx2y2 Ryd( 3d) 0.00071 2.31784 45 C 3 dz2 Ryd( 3d) 0.00084 2.23628 46 C 4 s Cor( 1s) 2.00000 -10.32664 47 C 4 s Val( 2s) 0.87057 -0.14389 48 C 4 s Ryd( 3s) 0.00191 0.95637 49 C 4 s Ryd( 4s) 0.00012 4.04915 50 C 4 px Val( 2p) 0.77948 -0.16954 51 C 4 px Ryd( 3p) 0.00014 0.60934 52 C 4 py Val( 2p) 0.90564 -0.04350 53 C 4 py Ryd( 3p) 0.00658 0.90929 54 C 4 pz Val( 2p) 1.08781 -0.08530 55 C 4 pz Ryd( 3p) 0.00453 0.99338 56 C 4 dxy Ryd( 3d) 0.00203 1.92018 57 C 4 dxz Ryd( 3d) 0.00069 1.82970 58 C 4 dyz Ryd( 3d) 0.00099 2.41472 59 C 4 dx2y2 Ryd( 3d) 0.00079 2.31419 60 C 4 dz2 Ryd( 3d) 0.00097 2.32700 61 C 5 s Cor( 1s) 2.00000 -10.24464 62 C 5 s Val( 2s) 0.97616 -0.14801 63 C 5 s Ryd( 3s) 0.00076 1.15750 64 C 5 s Ryd( 4s) 0.00004 4.02678 65 C 5 px Val( 2p) 1.02250 -0.15508 66 C 5 px Ryd( 3p) 0.00049 0.58616 67 C 5 py Val( 2p) 1.11866 -0.06738 68 C 5 py Ryd( 3p) 0.00478 0.78272 69 C 5 pz Val( 2p) 1.14390 -0.08728 70 C 5 pz Ryd( 3p) 0.00444 0.98792 71 C 5 dxy Ryd( 3d) 0.00057 1.87563 72 C 5 dxz Ryd( 3d) 0.00030 1.76792 73 C 5 dyz Ryd( 3d) 0.00105 2.30626 74 C 5 dx2y2 Ryd( 3d) 0.00071 2.31784 75 C 5 dz2 Ryd( 3d) 0.00084 2.23628 76 C 6 s Cor( 1s) 2.00000 -10.25875 77 C 6 s Val( 2s) 0.98368 -0.16279 78 C 6 s Ryd( 3s) 0.00106 1.00867 79 C 6 s Ryd( 4s) 0.00008 4.19479 80 C 6 px Val( 2p) 0.85704 -0.15181 81 C 6 px Ryd( 3p) 0.00233 0.58861 82 C 6 py Val( 2p) 1.09644 -0.05484 83 C 6 py Ryd( 3p) 0.00398 0.69981 84 C 6 pz Val( 2p) 1.15193 -0.09366 85 C 6 pz Ryd( 3p) 0.00505 0.97010 86 C 6 dxy Ryd( 3d) 0.00085 1.86987 87 C 6 dxz Ryd( 3d) 0.00012 1.78015 88 C 6 dyz Ryd( 3d) 0.00108 2.27305 89 C 6 dx2y2 Ryd( 3d) 0.00075 2.28070 90 C 6 dz2 Ryd( 3d) 0.00106 2.17114 91 H 7 s Val( 1s) 0.71479 0.10016 92 H 7 s Ryd( 2s) 0.00091 0.56215 93 H 8 s Val( 1s) 0.71575 0.09332 94 H 8 s Ryd( 2s) 0.00077 0.56477 95 N 9 s Cor( 1s) 2.00000 -14.43725 96 N 9 s Val( 2s) 1.31586 -0.50986 97 N 9 s Ryd( 3s) 0.00017 1.81492 98 N 9 s Ryd( 4s) 0.00001 3.31789 99 N 9 px Val( 2p) 1.52036 -0.30817 100 N 9 px Ryd( 3p) 0.00169 0.66839 101 N 9 py Val( 2p) 1.34617 -0.26832 102 N 9 py Ryd( 3p) 0.00199 0.76205 103 N 9 pz Val( 2p) 1.46326 -0.29882 104 N 9 pz Ryd( 3p) 0.00290 1.28968 105 N 9 dxy Ryd( 3d) 0.00079 1.80282 106 N 9 dxz Ryd( 3d) 0.00002 1.57938 107 N 9 dyz Ryd( 3d) 0.00114 2.26786 108 N 9 dx2y2 Ryd( 3d) 0.00141 2.25930 109 N 9 dz2 Ryd( 3d) 0.00144 2.09821 110 H 10 s Val( 1s) 0.53500 0.13128 111 H 10 s Ryd( 2s) 0.00110 0.56091 112 H 11 s Val( 1s) 0.53500 0.13128 113 H 11 s Ryd( 2s) 0.00110 0.56091 114 H 12 s Val( 1s) 0.71575 0.09332 115 H 12 s Ryd( 2s) 0.00077 0.56477 116 H 13 s Val( 1s) 0.71479 0.10016 117 H 13 s Ryd( 2s) 0.00091 0.56215 118 Br 14 s Cor( 1s) 2.00000 -475.34453 119 Br 14 s Cor( 2s) 2.00000 -50.64501 120 Br 14 s Cor( 3s) 1.99990 -27.39600 121 Br 14 s Val( 4s) 1.90754 -0.75157 122 Br 14 s Ryd( 5s) 0.00152 0.44736 123 Br 14 s Ryd( 6s) 0.00003 2.46661 124 Br 14 s Ryd( 8s) 0.00000 43.72545 125 Br 14 s Ryd( 7s) 0.00000 37.05872 126 Br 14 px Cor( 3p) 2.00000 -23.02528 127 Br 14 px Cor( 2p) 1.99998 -39.93953 128 Br 14 px Val( 4p) 1.38263 -0.26971 129 Br 14 px Ryd( 5p) 0.00183 0.53736 130 Br 14 py Cor( 3p) 2.00000 -23.02083 131 Br 14 py Cor( 2p) 1.99998 -39.93758 132 Br 14 py Val( 4p) 1.70117 -0.28981 133 Br 14 py Ryd( 5p) 0.00118 0.55925 134 Br 14 pz Cor( 3p) 2.00000 -23.01698 135 Br 14 pz Cor( 2p) 1.99999 -39.93590 136 Br 14 pz Val( 4p) 1.96684 -0.30318 137 Br 14 pz Ryd( 5p) 0.00059 0.54807 138 Br 14 dxy Cor( 3d) 1.99999 -2.66941 139 Br 14 dxy Ryd( 4d) 0.00317 0.80962 140 Br 14 dxz Cor( 3d) 2.00000 -2.66587 141 Br 14 dxz Ryd( 4d) 0.00082 0.58049 142 Br 14 dyz Cor( 3d) 2.00000 -2.66185 143 Br 14 dyz Ryd( 4d) 0.00073 0.54673 144 Br 14 dx2y2 Cor( 3d) 2.00000 -2.66933 145 Br 14 dx2y2 Ryd( 4d) 0.00132 0.72123 146 Br 14 dz2 Cor( 3d) 2.00000 -2.66206 147 Br 14 dz2 Ryd( 4d) 0.00107 0.61199 148 H 15 s Val( 1s) 0.66383 0.10393 149 H 15 s Ryd( 2s) 0.00136 0.58297 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.34709 1.99999 4.32762 0.01948 6.34709 C 2 -0.10544 2.00000 4.08909 0.01636 6.10544 C 3 -0.27520 2.00000 4.26122 0.01398 6.27520 C 4 0.33775 2.00000 3.64351 0.01875 5.66225 C 5 -0.27520 2.00000 4.26122 0.01398 6.27520 C 6 -0.10544 2.00000 4.08909 0.01636 6.10544 H 7 0.28430 0.00000 0.71479 0.00091 0.71570 H 8 0.28347 0.00000 0.71575 0.00077 0.71653 N 9 -0.65724 2.00000 5.64565 0.01158 7.65724 H 10 0.46391 0.00000 0.53500 0.00110 0.53609 H 11 0.46391 0.00000 0.53500 0.00110 0.53609 H 12 0.28347 0.00000 0.71575 0.00077 0.71653 H 13 0.28430 0.00000 0.71479 0.00091 0.71570 Br 14 0.02969 27.99984 6.95818 0.01228 34.97031 H 15 0.33481 0.00000 0.66383 0.00136 0.66519 ==================================================================== * Total * 1.00000 41.99982 41.87050 0.12969 84.00000 Natural Population --------------------------------------------------------- Core 41.99982 ( 99.9996% of 42) Valence 41.87050 ( 99.6917% of 42) Natural Minimal Basis 83.87031 ( 99.8456% of 84) Natural Rydberg Basis 0.12969 ( 0.1544% of 84) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.06)2p( 3.27)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.98)2p( 3.11)3p( 0.01) C 3 [core]2s( 0.98)2p( 3.29)3p( 0.01) C 4 [core]2s( 0.87)2p( 2.77)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.98)2p( 3.29)3p( 0.01) C 6 [core]2s( 0.98)2p( 3.11)3p( 0.01) H 7 1s( 0.71) H 8 1s( 0.72) N 9 [core]2s( 1.32)2p( 4.33)3p( 0.01) H 10 1s( 0.53) H 11 1s( 0.53) H 12 1s( 0.72) H 13 1s( 0.71) Br 14 [core]4s( 1.91)4p( 5.05)4d( 0.01) H 15 1s( 0.66) 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 81.60785 2.39215 21 16 0 5 2 3 2 2 1.80 83.17945 0.82055 21 18 0 3 0 1 3 2 1.52 82.73954 1.26046 21 17 0 4 0 1 4 2 1.51 82.73954 1.26046 21 17 0 4 0 1 5 2 1.80 83.17945 0.82055 21 18 0 3 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 41.99982 (100.000% of 42) Valence Lewis 41.17963 ( 98.047% of 42) ================== ============================= Total Lewis 83.17945 ( 99.023% of 84) ----------------------------------------------------- Valence non-Lewis 0.74152 ( 0.883% of 84) Rydberg non-Lewis 0.07903 ( 0.094% of 84) ================== ============================= Total non-Lewis 0.82055 ( 0.977% of 84) ------------------------------------------------------- (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) N 9 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)Br 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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)Br 14 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99990) CR ( 3)Br 14 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 4)Br 14 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 5)Br 14 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 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 0.0000 0.0000 13. (2.00000) CR ( 6)Br 14 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 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 14. (1.99998) CR ( 7)Br 14 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 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 0.0000 0.0000 0.0000 15. (2.00000) CR ( 8)Br 14 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 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 16. (1.99999) CR ( 9)Br 14 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 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 0.0000 0.0000 17. (1.99999) CR (10)Br 14 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 18. (2.00000) CR (11)Br 14 s( 0.00%)p 0.00( 0.00%)d 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 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 19. (2.00000) CR (12)Br 14 s( 0.00%)p 0.00( 0.00%)d 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 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR (13)Br 14 s( 0.00%)p 0.00( 0.00%)d 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 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 1.0000 0.0000 0.0000 0.0000 21. (2.00000) CR (14)Br 14 s( 0.00%)p 0.00( 0.00%)d 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 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 1.0000 0.0000 22. (1.99668) LP ( 1)Br 14 s( 79.37%)p 0.26( 20.63%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.8909 0.0064 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.4324 -0.0021 0.0000 0.0000 -0.1389 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.0000 -0.0001 23. (1.98254) LP ( 2)Br 14 s( 11.72%)p 7.53( 88.26%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.3424 -0.0009 0.0005 -0.0001 0.0000 0.0000 0.0000 0.4383 -0.0055 0.0000 0.0000 0.8309 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.0000 -0.0016 24. (1.96765) LP ( 3)Br 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0109 0.0000 0.0000 0.0000 -0.0143 0.0000 0.0093 0.0000 0.0000 0.0000 0.0000 25. (1.98366) BD ( 1) C 1- C 2 ( 51.54%) 0.7179* C 1 s( 30.45%)p 2.28( 69.48%)d 0.00( 0.07%) 0.0000 0.5516 -0.0152 -0.0005 0.0324 -0.0093 0.4405 -0.0080 0.7064 0.0254 0.0016 0.0024 0.0196 -0.0088 0.0141 ( 48.46%) 0.6961* C 2 s( 32.14%)p 2.11( 67.79%)d 0.00( 0.07%) 0.0000 0.5669 -0.0048 -0.0005 0.0055 -0.0025 -0.4407 -0.0296 -0.6947 0.0107 -0.0008 -0.0005 0.0175 -0.0085 0.0185 26. (1.98366) BD ( 1) C 1- C 6 ( 51.54%) 0.7179* C 1 s( 30.45%)p 2.28( 69.48%)d 0.00( 0.07%) 0.0000 0.5516 -0.0152 -0.0005 0.0324 -0.0093 0.4405 -0.0080 -0.7064 -0.0254 0.0016 -0.0024 -0.0196 -0.0088 0.0141 ( 48.46%) 0.6961* C 6 s( 32.14%)p 2.11( 67.79%)d 0.00( 0.07%) 0.0000 0.5669 -0.0048 -0.0005 0.0055 -0.0025 -0.4407 -0.0296 0.6947 -0.0107 -0.0008 0.0005 -0.0175 -0.0085 0.0185 27. (1.92891) BD ( 1) C 1-Br 14 ( 48.41%) 0.6958* C 1 s( 13.21%)p 6.56( 86.69%)d 0.01( 0.10%) 0.0000 0.3616 0.0364 -0.0002 0.7794 -0.0281 -0.5085 0.0058 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0130 -0.0152 ( 51.59%) 0.7182*Br 14 s( 9.00%)p10.06( 90.56%)d 0.05( 0.44%) 0.0000 0.0000 0.0000 -0.2978 0.0369 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.7846 -0.0390 0.0000 0.0000 0.5365 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.0000 -0.0317 28. (1.95418) BD ( 1) C 1- H 15 ( 66.62%) 0.8162* C 1 s( 26.02%)p 2.84( 73.90%)d 0.00( 0.08%) 0.0000 0.5101 0.0036 0.0010 -0.6228 0.0007 -0.5925 0.0044 0.0000 0.0000 0.0247 0.0000 0.0000 0.0014 -0.0131 ( 33.38%) 0.5778* H 15 s(100.00%) 1.0000 0.0042 29. (1.98197) BD ( 1) C 2- C 3 ( 49.61%) 0.7043* C 2 s( 37.64%)p 1.66( 62.29%)d 0.00( 0.07%) 0.0000 0.6133 -0.0144 -0.0030 0.0198 -0.0002 0.7879 0.0216 0.0004 0.0346 0.0008 -0.0001 -0.0036 -0.0248 -0.0108 ( 50.39%) 0.7099* C 3 s( 37.66%)p 1.65( 62.27%)d 0.00( 0.07%) 0.0000 0.6135 -0.0151 -0.0001 0.0193 -0.0005 -0.7880 -0.0186 0.0092 0.0312 -0.0006 -0.0004 0.0046 -0.0236 -0.0095 30. (1.80886) BD ( 2) C 2- C 3 ( 45.24%) 0.6726* C 2 s( 0.01%)p99.99( 99.89%)d 6.19( 0.09%) 0.0000 0.0118 -0.0026 0.0003 -0.9992 0.0124 0.0160 -0.0016 -0.0084 -0.0011 -0.0289 0.0083 -0.0007 -0.0002 0.0001 ( 54.76%) 0.7400* C 3 s( 0.02%)p99.99( 99.92%)d 4.23( 0.07%) 0.0000 0.0125 -0.0002 -0.0001 -0.9994 0.0080 -0.0147 -0.0004 -0.0051 0.0011 0.0215 0.0139 0.0003 -0.0007 -0.0001 31. (1.97995) BD ( 1) C 2- H 13 ( 64.26%) 0.8016* C 2 s( 30.13%)p 2.32( 69.79%)d 0.00( 0.08%) 0.0000 0.5487 0.0145 0.0029 -0.0064 -0.0004 -0.4270 0.0139 0.7178 -0.0118 -0.0001 -0.0003 -0.0196 -0.0086 0.0170 ( 35.74%) 0.5978* H 13 s(100.00%) 1.0000 0.0022 32. (1.97532) BD ( 1) C 3- C 4 ( 48.22%) 0.6944* C 3 s( 31.59%)p 2.16( 68.33%)d 0.00( 0.08%) 0.0000 0.5621 -0.0050 -0.0012 0.0043 -0.0001 0.4291 0.0258 -0.7060 0.0057 0.0001 -0.0003 -0.0182 -0.0088 0.0196 ( 51.78%) 0.7196* C 4 s( 34.43%)p 1.90( 65.52%)d 0.00( 0.05%) 0.0000 0.5866 0.0121 -0.0001 -0.0053 0.0001 -0.3934 0.0250 0.7069 -0.0069 0.0001 -0.0001 -0.0137 -0.0047 0.0163 33. (1.97836) BD ( 1) C 3- H 12 ( 64.21%) 0.8013* C 3 s( 30.66%)p 2.26( 69.27%)d 0.00( 0.07%) 0.0000 0.5535 0.0159 0.0011 -0.0032 -0.0001 0.4391 -0.0180 0.7067 -0.0082 0.0000 -0.0001 0.0187 -0.0097 0.0148 ( 35.79%) 0.5982* H 12 s(100.00%) 1.0000 0.0020 34. (1.97532) BD ( 1) C 4- C 5 ( 51.78%) 0.7196* C 4 s( 34.43%)p 1.90( 65.52%)d 0.00( 0.05%) 0.0000 0.5866 0.0121 -0.0001 -0.0053 0.0001 -0.3934 0.0250 -0.7069 0.0069 0.0001 0.0001 0.0137 -0.0047 0.0163 ( 48.22%) 0.6944* C 5 s( 31.59%)p 2.16( 68.33%)d 0.00( 0.08%) 0.0000 0.5621 -0.0050 -0.0012 0.0043 -0.0001 0.4291 0.0258 0.7060 -0.0057 0.0001 0.0003 0.0182 -0.0088 0.0196 35. (1.99321) BD ( 1) C 4- N 9 ( 39.78%) 0.6307* C 4 s( 30.96%)p 2.23( 68.94%)d 0.00( 0.10%) 0.0000 0.5552 -0.0354 0.0004 -0.0015 0.0006 0.8293 0.0419 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0281 -0.0145 ( 60.22%) 0.7760* N 9 s( 41.21%)p 1.42( 58.68%)d 0.00( 0.11%) 0.0000 0.6419 -0.0076 -0.0014 -0.0242 -0.0001 -0.7656 -0.0091 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0314 -0.0122 36. (1.96129) BD ( 2) C 4- N 9 ( 27.12%) 0.5208* C 4 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.24%) 0.0000 0.0070 -0.0006 0.0001 0.9987 0.0036 -0.0029 0.0010 0.0000 0.0000 0.0494 0.0000 0.0000 0.0011 -0.0001 ( 72.88%) 0.8537* N 9 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0066 -0.0001 0.0000 0.9993 -0.0067 -0.0260 0.0000 0.0000 0.0000 -0.0233 0.0000 0.0000 -0.0010 -0.0002 37. (1.98197) BD ( 1) C 5- C 6 ( 50.39%) 0.7099* C 5 s( 37.66%)p 1.65( 62.27%)d 0.00( 0.07%) 0.0000 0.6135 -0.0151 -0.0001 0.0193 -0.0005 -0.7880 -0.0186 -0.0092 -0.0312 -0.0006 0.0004 -0.0046 -0.0236 -0.0095 ( 49.61%) 0.7043* C 6 s( 37.64%)p 1.66( 62.29%)d 0.00( 0.07%) 0.0000 0.6133 -0.0144 -0.0030 0.0198 -0.0002 0.7879 0.0216 -0.0004 -0.0346 0.0008 0.0001 0.0036 -0.0248 -0.0108 38. (1.80886) BD ( 2) C 5- C 6 ( 54.76%) 0.7400* C 5 s( 0.02%)p99.99( 99.92%)d 4.23( 0.07%) 0.0000 0.0125 -0.0002 -0.0001 -0.9994 0.0080 -0.0147 -0.0004 0.0051 -0.0011 0.0215 -0.0139 -0.0003 -0.0007 -0.0001 ( 45.24%) 0.6726* C 6 s( 0.01%)p99.99( 99.89%)d 6.19( 0.09%) 0.0000 0.0118 -0.0026 0.0003 -0.9992 0.0124 0.0160 -0.0016 0.0084 0.0011 -0.0289 -0.0083 0.0007 -0.0002 0.0001 39. (1.97836) BD ( 1) C 5- H 8 ( 64.21%) 0.8013* C 5 s( 30.66%)p 2.26( 69.27%)d 0.00( 0.07%) 0.0000 0.5535 0.0159 0.0011 -0.0032 -0.0001 0.4391 -0.0180 -0.7067 0.0082 0.0000 0.0001 -0.0187 -0.0097 0.0148 ( 35.79%) 0.5982* H 8 s(100.00%) 1.0000 0.0020 40. (1.97995) BD ( 1) C 6- H 7 ( 64.26%) 0.8016* C 6 s( 30.13%)p 2.32( 69.79%)d 0.00( 0.08%) 0.0000 0.5487 0.0145 0.0029 -0.0064 -0.0004 -0.4270 0.0139 -0.7178 0.0118 -0.0001 0.0003 0.0196 -0.0086 0.0170 ( 35.74%) 0.5978* H 7 s(100.00%) 1.0000 0.0022 41. (1.98947) BD ( 1) N 9- H 10 ( 73.42%) 0.8569* N 9 s( 29.32%)p 2.41( 70.60%)d 0.00( 0.08%) 0.0000 0.5415 0.0035 0.0007 0.0083 0.0004 0.4535 0.0242 -0.7068 0.0107 0.0004 -0.0005 -0.0177 -0.0094 0.0204 ( 26.58%) 0.5156* H 10 s(100.00%) 1.0000 -0.0044 42. (1.98947) BD ( 1) N 9- H 11 ( 73.42%) 0.8569* N 9 s( 29.32%)p 2.41( 70.60%)d 0.00( 0.08%) 0.0000 0.5415 0.0035 0.0007 0.0083 0.0004 0.4535 0.0242 0.7068 -0.0107 0.0004 0.0005 0.0177 -0.0094 0.0204 ( 26.58%) 0.5156* H 11 s(100.00%) 1.0000 -0.0044 ---------------- non-Lewis ---------------------------------------------------- 43. (0.02162) BD*( 1) C 1- C 2 ( 48.46%) 0.6961* C 1 s( 30.45%)p 2.28( 69.48%)d 0.00( 0.07%) 0.0000 -0.5516 0.0152 0.0005 -0.0324 0.0093 -0.4405 0.0080 -0.7064 -0.0254 -0.0016 -0.0024 -0.0196 0.0088 -0.0141 ( 51.54%) -0.7179* C 2 s( 32.14%)p 2.11( 67.79%)d 0.00( 0.07%) 0.0000 -0.5669 0.0048 0.0005 -0.0055 0.0025 0.4407 0.0296 0.6947 -0.0107 0.0008 0.0005 -0.0175 0.0085 -0.0185 44. (0.02162) BD*( 1) C 1- C 6 ( 48.46%) 0.6961* C 1 s( 30.45%)p 2.28( 69.48%)d 0.00( 0.07%) 0.0000 -0.5516 0.0152 0.0005 -0.0324 0.0093 -0.4405 0.0080 0.7064 0.0254 -0.0016 0.0024 0.0196 0.0088 -0.0141 ( 51.54%) -0.7179* C 6 s( 32.14%)p 2.11( 67.79%)d 0.00( 0.07%) 0.0000 -0.5669 0.0048 0.0005 -0.0055 0.0025 0.4407 0.0296 -0.6947 0.0107 0.0008 -0.0005 0.0175 0.0085 -0.0185 45. (0.05227) BD*( 1) C 1-Br 14 ( 51.59%) 0.7182* C 1 s( 13.21%)p 6.56( 86.69%)d 0.01( 0.10%) 0.0000 0.3616 0.0364 -0.0002 0.7794 -0.0281 -0.5085 0.0058 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0130 -0.0152 ( 48.41%) -0.6958*Br 14 s( 9.00%)p10.06( 90.56%)d 0.05( 0.44%) 0.0000 0.0000 0.0000 -0.2978 0.0369 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.7846 -0.0390 0.0000 0.0000 0.5365 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.0000 -0.0317 46. (0.01719) BD*( 1) C 1- H 15 ( 33.38%) 0.5778* C 1 s( 26.02%)p 2.84( 73.90%)d 0.00( 0.08%) 0.0000 -0.5101 -0.0036 -0.0010 0.6228 -0.0007 0.5925 -0.0044 0.0000 0.0000 -0.0247 0.0000 0.0000 -0.0014 0.0131 ( 66.62%) -0.8162* H 15 s(100.00%) -1.0000 -0.0042 47. (0.01095) BD*( 1) C 2- C 3 ( 50.39%) 0.7099* C 2 s( 37.64%)p 1.66( 62.29%)d 0.00( 0.07%) 0.0000 0.6133 -0.0144 -0.0030 0.0198 -0.0002 0.7879 0.0216 0.0004 0.0346 0.0008 -0.0001 -0.0036 -0.0248 -0.0108 ( 49.61%) -0.7043* C 3 s( 37.66%)p 1.65( 62.27%)d 0.00( 0.07%) 0.0000 0.6135 -0.0151 -0.0001 0.0193 -0.0005 -0.7880 -0.0186 0.0092 0.0312 -0.0006 -0.0004 0.0046 -0.0236 -0.0095 48. (0.07210) BD*( 2) C 2- C 3 ( 54.76%) 0.7400* C 2 s( 0.01%)p99.99( 99.89%)d 6.19( 0.09%) 0.0000 0.0118 -0.0026 0.0003 -0.9992 0.0124 0.0160 -0.0016 -0.0084 -0.0011 -0.0289 0.0083 -0.0007 -0.0002 0.0001 ( 45.24%) -0.6726* C 3 s( 0.02%)p99.99( 99.92%)d 4.23( 0.07%) 0.0000 0.0125 -0.0002 -0.0001 -0.9994 0.0080 -0.0147 -0.0004 -0.0051 0.0011 0.0215 0.0139 0.0003 -0.0007 -0.0001 49. (0.01107) BD*( 1) C 2- H 13 ( 35.74%) 0.5978* C 2 s( 30.13%)p 2.32( 69.79%)d 0.00( 0.08%) 0.0000 -0.5487 -0.0145 -0.0029 0.0064 0.0004 0.4270 -0.0139 -0.7178 0.0118 0.0001 0.0003 0.0196 0.0086 -0.0170 ( 64.26%) -0.8016* H 13 s(100.00%) -1.0000 -0.0022 50. (0.02400) BD*( 1) C 3- C 4 ( 51.78%) 0.7196* C 3 s( 31.59%)p 2.16( 68.33%)d 0.00( 0.08%) 0.0000 -0.5621 0.0050 0.0012 -0.0043 0.0001 -0.4291 -0.0258 0.7060 -0.0057 -0.0001 0.0003 0.0182 0.0088 -0.0196 ( 48.22%) -0.6944* C 4 s( 34.43%)p 1.90( 65.52%)d 0.00( 0.05%) 0.0000 -0.5866 -0.0121 0.0001 0.0053 -0.0001 0.3934 -0.0250 -0.7069 0.0069 -0.0001 0.0001 0.0137 0.0047 -0.0163 51. (0.01208) BD*( 1) C 3- H 12 ( 35.79%) 0.5982* C 3 s( 30.66%)p 2.26( 69.27%)d 0.00( 0.07%) 0.0000 -0.5535 -0.0159 -0.0011 0.0032 0.0001 -0.4391 0.0180 -0.7067 0.0082 0.0000 0.0001 -0.0187 0.0097 -0.0148 ( 64.21%) -0.8013* H 12 s(100.00%) -1.0000 -0.0020 52. (0.02400) BD*( 1) C 4- C 5 ( 48.22%) 0.6944* C 4 s( 34.43%)p 1.90( 65.52%)d 0.00( 0.05%) 0.0000 0.5866 0.0121 -0.0001 -0.0053 0.0001 -0.3934 0.0250 -0.7069 0.0069 0.0001 0.0001 0.0137 -0.0047 0.0163 ( 51.78%) -0.7196* C 5 s( 31.59%)p 2.16( 68.33%)d 0.00( 0.08%) 0.0000 0.5621 -0.0050 -0.0012 0.0043 -0.0001 0.4291 0.0258 0.7060 -0.0057 0.0001 0.0003 0.0182 -0.0088 0.0196 53. (0.01287) BD*( 1) C 4- N 9 ( 60.22%) 0.7760* C 4 s( 30.96%)p 2.23( 68.94%)d 0.00( 0.10%) 0.0000 0.5552 -0.0354 0.0004 -0.0015 0.0006 0.8293 0.0419 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0281 -0.0145 ( 39.78%) -0.6307* N 9 s( 41.21%)p 1.42( 58.68%)d 0.00( 0.11%) 0.0000 0.6419 -0.0076 -0.0014 -0.0242 -0.0001 -0.7656 -0.0091 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0314 -0.0122 54. (0.33875) BD*( 2) C 4- N 9 ( 72.88%) 0.8537* C 4 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.24%) 0.0000 0.0070 -0.0006 0.0001 0.9987 0.0036 -0.0029 0.0010 0.0000 0.0000 0.0494 0.0000 0.0000 0.0011 -0.0001 ( 27.12%) -0.5208* N 9 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0066 -0.0001 0.0000 0.9993 -0.0067 -0.0260 0.0000 0.0000 0.0000 -0.0233 0.0000 0.0000 -0.0010 -0.0002 55. (0.01095) BD*( 1) C 5- C 6 ( 49.61%) 0.7043* C 5 s( 37.66%)p 1.65( 62.27%)d 0.00( 0.07%) 0.0000 -0.6135 0.0151 0.0001 -0.0193 0.0005 0.7880 0.0186 0.0092 0.0312 0.0006 -0.0004 0.0046 0.0236 0.0095 ( 50.39%) -0.7099* C 6 s( 37.64%)p 1.66( 62.29%)d 0.00( 0.07%) 0.0000 -0.6133 0.0144 0.0030 -0.0198 0.0002 -0.7879 -0.0216 0.0004 0.0346 -0.0008 -0.0001 -0.0036 0.0248 0.0108 56. (0.07210) BD*( 2) C 5- C 6 ( 45.24%) 0.6726* C 5 s( 0.02%)p99.99( 99.92%)d 4.23( 0.07%) 0.0000 -0.0125 0.0002 0.0001 0.9994 -0.0080 0.0147 0.0004 -0.0051 0.0011 -0.0215 0.0139 0.0003 0.0007 0.0001 ( 54.76%) -0.7400* C 6 s( 0.01%)p99.99( 99.89%)d 6.19( 0.09%) 0.0000 -0.0118 0.0026 -0.0003 0.9992 -0.0124 -0.0160 0.0016 -0.0084 -0.0011 0.0289 0.0083 -0.0007 0.0002 -0.0001 57. (0.01208) BD*( 1) C 5- H 8 ( 35.79%) 0.5982* C 5 s( 30.66%)p 2.26( 69.27%)d 0.00( 0.07%) 0.0000 -0.5535 -0.0159 -0.0011 0.0032 0.0001 -0.4391 0.0180 0.7067 -0.0082 0.0000 -0.0001 0.0187 0.0097 -0.0148 ( 64.21%) -0.8013* H 8 s(100.00%) -1.0000 -0.0020 58. (0.01107) BD*( 1) C 6- H 7 ( 35.74%) 0.5978* C 6 s( 30.13%)p 2.32( 69.79%)d 0.00( 0.08%) 0.0000 -0.5487 -0.0145 -0.0029 0.0064 0.0004 0.4270 -0.0139 0.7178 -0.0118 0.0001 -0.0003 -0.0196 0.0086 -0.0170 ( 64.26%) -0.8016* H 7 s(100.00%) -1.0000 -0.0022 59. (0.00841) BD*( 1) N 9- H 10 ( 26.58%) 0.5156* N 9 s( 29.32%)p 2.41( 70.60%)d 0.00( 0.08%) 0.0000 -0.5415 -0.0035 -0.0007 -0.0083 -0.0004 -0.4535 -0.0242 0.7068 -0.0107 -0.0004 0.0005 0.0177 0.0094 -0.0204 ( 73.42%) -0.8569* H 10 s(100.00%) -1.0000 0.0044 60. (0.00841) BD*( 1) N 9- H 11 ( 26.58%) 0.5156* N 9 s( 29.32%)p 2.41( 70.60%)d 0.00( 0.08%) 0.0000 -0.5415 -0.0035 -0.0007 -0.0083 -0.0004 -0.4535 -0.0242 -0.7068 0.0107 -0.0004 -0.0005 -0.0177 0.0094 -0.0204 ( 73.42%) -0.8569* H 11 s(100.00%) -1.0000 0.0044 61. (0.00504) RY ( 1) C 1 s( 0.70%)p99.99( 90.91%)d11.90( 8.39%) 0.0000 -0.0051 0.0830 -0.0115 0.0002 -0.0399 -0.0102 -0.9526 0.0000 0.0000 0.0980 0.0000 0.0000 0.2155 0.1669 62. (0.00483) RY ( 2) C 1 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0372 0.9707 0.0000 -0.2115 0.1082 0.0000 0.0000 63. (0.00118) RY ( 3) C 1 s( 14.96%)p 4.05( 60.62%)d 1.63( 24.42%) 0.0000 -0.0108 0.3865 0.0100 -0.0439 -0.7744 0.0261 0.0617 0.0000 0.0000 -0.3912 0.0000 0.0000 0.2679 -0.1394 64. (0.00070) RY ( 4) C 1 s( 0.00%)p 1.00( 5.40%)d17.51( 94.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.2324 0.0000 0.9404 -0.2481 0.0000 0.0000 65. (0.00060) RY ( 5) C 1 s( 3.79%)p 1.37( 5.21%)d24.04( 91.01%) 0.0000 -0.0055 0.1928 -0.0254 0.0173 -0.1840 0.0218 0.1320 0.0000 0.0000 0.8684 0.0000 0.0000 0.2886 -0.2694 66. (0.00027) RY ( 6) C 1 s( 3.46%)p 7.17( 24.79%)d20.76( 71.76%) 0.0000 0.0156 0.1826 0.0314 -0.0082 0.4932 0.0280 -0.0613 0.0000 0.0000 -0.2761 0.0000 0.0000 0.4111 -0.6872 67. (0.00023) RY ( 7) C 1 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0502 0.0000 0.2662 0.9623 0.0000 0.0000 68. (0.00004) RY ( 8) C 1 s( 77.73%)p 0.10( 8.12%)d 0.18( 14.16%) 69. (0.00002) RY ( 9) C 1 s( 97.02%)p 0.01( 0.50%)d 0.03( 2.48%) 70. (0.00000) RY (10) C 1 s( 2.21%)p 4.63( 10.23%)d39.64( 87.56%) 71. (0.00449) RY ( 1) C 2 s( 0.14%)p99.99( 91.84%)d59.04( 8.02%) 0.0000 -0.0152 0.0297 -0.0156 -0.0048 -0.1706 -0.0163 -0.3859 0.0319 0.8597 0.0542 0.0190 0.2537 -0.0364 -0.1058 72. (0.00243) RY ( 2) C 2 s( 1.00%)p95.16( 95.43%)d 3.56( 3.57%) 0.0000 -0.0042 0.0986 -0.0168 -0.0154 -0.8510 -0.0093 0.4767 -0.0151 0.0475 0.1533 0.0931 -0.0405 0.0140 0.0414 73. (0.00227) RY ( 3) C 2 s( 5.84%)p15.70( 91.71%)d 0.42( 2.45%) 0.0000 0.0117 0.2412 0.0095 -0.0068 -0.3925 0.0332 -0.7592 0.0124 -0.4305 0.1367 0.0472 -0.0366 -0.0379 -0.0285 74. (0.00060) RY ( 4) C 2 s( 67.02%)p 0.10( 6.83%)d 0.39( 26.15%) 0.0000 -0.0035 0.8001 -0.1734 -0.0052 0.2222 0.0181 0.1081 -0.0107 0.0825 0.2136 0.0295 0.0801 0.0462 0.4543 75. (0.00023) RY ( 5) C 2 s( 14.11%)p 0.13( 1.78%)d 5.96( 84.11%) 0.0000 0.0066 0.3630 -0.0966 0.0215 -0.1291 0.0020 0.0218 -0.0033 -0.0119 -0.8704 -0.1434 0.0602 0.1070 -0.2188 76. (0.00011) RY ( 6) C 2 s( 23.01%)p 0.09( 2.11%)d 3.25( 74.88%) 0.0000 0.0025 -0.2200 0.4263 0.0057 -0.1000 0.0215 -0.0667 0.0163 -0.0767 -0.2070 0.0159 0.4846 0.3205 0.6068 77. (0.00003) RY ( 7) C 2 s( 33.94%)p 0.06( 2.14%)d 1.88( 63.92%) 78. (0.00002) RY ( 8) C 2 s( 12.81%)p 0.20( 2.52%)d 6.61( 84.68%) 79. (0.00001) RY ( 9) C 2 s( 40.37%)p 0.02( 0.96%)d 1.45( 58.68%) 80. (0.00000) RY (10) C 2 s( 1.84%)p 2.67( 4.92%)d50.60( 93.24%) 81. (0.00461) RY ( 1) C 3 s( 0.62%)p99.99( 93.53%)d 9.42( 5.85%) 0.0000 0.0067 0.0782 -0.0069 -0.0001 -0.0009 -0.0084 -0.6842 -0.0345 -0.6826 -0.0001 0.0010 0.2221 0.0349 0.0891 82. (0.00278) RY ( 2) C 3 s( 0.26%)p99.99( 97.10%)d10.22( 2.65%) 0.0000 -0.0163 0.0367 -0.0312 0.0000 -0.0203 0.0275 -0.7122 -0.0121 0.6800 -0.0138 -0.0003 -0.1472 0.0392 0.0554 83. (0.00056) RY ( 3) C 3 s( 0.12%)p99.99( 71.86%)d99.99( 28.02%) 0.0000 -0.0001 0.0337 -0.0071 0.0117 0.8473 -0.0001 -0.0144 -0.0007 0.0172 0.4270 -0.3129 0.0024 0.0012 -0.0027 84. (0.00018) RY ( 4) C 3 s( 80.54%)p 0.02( 1.26%)d 0.23( 18.19%) 0.0000 0.0068 0.8925 -0.0939 0.0001 -0.0223 -0.0266 0.1002 -0.0022 -0.0372 -0.0032 0.0233 -0.2623 0.2104 0.2613 85. (0.00009) RY ( 5) C 3 s( 2.85%)p 7.21( 20.57%)d26.84( 76.57%) 86. (0.00007) RY ( 6) C 3 s( 33.17%)p 0.11( 3.49%)d 1.91( 63.34%) 87. (0.00003) RY ( 7) C 3 s( 73.85%)p 0.01( 1.06%)d 0.34( 25.09%) 88. (0.00002) RY ( 8) C 3 s( 7.35%)p 0.71( 5.19%)d11.91( 87.46%) 89. (0.00001) RY ( 9) C 3 s( 0.15%)p39.56( 6.05%)d99.99( 93.80%) 90. (0.00000) RY (10) C 3 s( 1.15%)p 0.08( 0.09%)d85.54( 98.75%) 91. (0.00493) RY ( 1) C 4 s( 0.00%)p 1.00( 89.84%)d 0.11( 10.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.9477 0.0000 0.0036 0.3187 0.0000 0.0000 92. (0.00431) RY ( 2) C 4 s( 2.87%)p31.72( 90.99%)d 2.14( 6.14%) 0.0000 -0.0489 0.1588 -0.0330 -0.0014 -0.0018 -0.0005 0.9539 0.0000 0.0000 0.0149 0.0000 0.0000 0.1365 0.2063 93. (0.00274) RY ( 3) C 4 s( 0.05%)p51.09( 2.77%)d99.99( 97.17%) 0.0000 -0.0005 0.0223 -0.0067 0.0493 -0.1585 0.0005 0.0121 0.0000 0.0000 -0.9855 0.0000 0.0000 -0.0226 0.0108 94. (0.00082) RY ( 4) C 4 s( 71.35%)p 0.09( 6.57%)d 0.31( 22.09%) 0.0000 0.0216 0.8270 0.1705 -0.0003 -0.0333 0.0507 -0.2490 0.0000 0.0000 0.0153 0.0000 0.0000 0.3481 0.3154 95. (0.00069) RY ( 5) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0000 1.0000 -0.0055 0.0000 0.0000 96. (0.00020) RY ( 6) C 4 s( 63.86%)p 0.03( 1.66%)d 0.54( 34.48%) 0.0000 -0.0006 -0.4524 0.6587 0.0008 0.1181 0.0009 -0.0515 0.0000 0.0000 -0.0341 0.0000 0.0000 0.2458 0.5322 97. (0.00018) RY ( 7) C 4 s( 0.00%)p 1.00( 10.19%)d 8.81( 89.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 -0.3189 0.0000 0.0046 0.9476 0.0000 0.0000 98. (0.00009) RY ( 8) C 4 s( 1.59%)p59.76( 95.18%)d 2.03( 3.23%) 99. (0.00001) RY ( 9) C 4 s( 56.12%)p 0.04( 2.36%)d 0.74( 41.52%) 100. (0.00000) RY (10) C 4 s( 4.35%)p 0.16( 0.69%)d21.85( 94.97%) 101. (0.00461) RY ( 1) C 5 s( 0.62%)p99.99( 93.53%)d 9.42( 5.85%) 0.0000 0.0067 0.0782 -0.0069 -0.0001 -0.0009 -0.0084 -0.6842 0.0345 0.6826 -0.0001 -0.0010 -0.2221 0.0349 0.0891 102. (0.00278) RY ( 2) C 5 s( 0.26%)p99.99( 97.10%)d10.22( 2.65%) 0.0000 -0.0163 0.0367 -0.0312 0.0000 -0.0203 0.0275 -0.7122 0.0121 -0.6800 -0.0138 0.0003 0.1472 0.0392 0.0554 103. (0.00056) RY ( 3) C 5 s( 0.12%)p99.99( 71.86%)d99.99( 28.02%) 0.0000 -0.0001 0.0337 -0.0071 0.0117 0.8473 -0.0001 -0.0144 0.0007 -0.0172 0.4270 0.3129 -0.0024 0.0012 -0.0027 104. (0.00018) RY ( 4) C 5 s( 80.54%)p 0.02( 1.26%)d 0.23( 18.19%) 0.0000 0.0068 0.8925 -0.0939 0.0001 -0.0223 -0.0266 0.1002 0.0022 0.0372 -0.0032 -0.0233 0.2623 0.2104 0.2613 105. (0.00009) RY ( 5) C 5 s( 2.85%)p 7.21( 20.57%)d26.84( 76.57%) 106. (0.00007) RY ( 6) C 5 s( 33.17%)p 0.11( 3.49%)d 1.91( 63.34%) 107. (0.00003) RY ( 7) C 5 s( 73.85%)p 0.01( 1.06%)d 0.34( 25.09%) 108. (0.00002) RY ( 8) C 5 s( 7.35%)p 0.71( 5.19%)d11.91( 87.46%) 109. (0.00001) RY ( 9) C 5 s( 0.15%)p39.56( 6.05%)d99.99( 93.80%) 110. (0.00000) RY (10) C 5 s( 1.15%)p 0.08( 0.09%)d85.54( 98.75%) 111. (0.00449) RY ( 1) C 6 s( 0.14%)p99.99( 91.84%)d59.04( 8.02%) 0.0000 -0.0152 0.0297 -0.0156 -0.0048 -0.1706 -0.0163 -0.3859 -0.0319 -0.8597 0.0542 -0.0190 -0.2537 -0.0364 -0.1058 112. (0.00243) RY ( 2) C 6 s( 1.00%)p95.16( 95.43%)d 3.56( 3.57%) 0.0000 -0.0042 0.0986 -0.0168 -0.0154 -0.8510 -0.0093 0.4767 0.0151 -0.0475 0.1533 -0.0931 0.0405 0.0140 0.0414 113. (0.00227) RY ( 3) C 6 s( 5.84%)p15.70( 91.71%)d 0.42( 2.45%) 0.0000 0.0117 0.2412 0.0095 -0.0068 -0.3925 0.0332 -0.7592 -0.0124 0.4305 0.1367 -0.0472 0.0366 -0.0379 -0.0285 114. (0.00060) RY ( 4) C 6 s( 67.02%)p 0.10( 6.83%)d 0.39( 26.15%) 0.0000 -0.0035 0.8001 -0.1734 -0.0052 0.2222 0.0181 0.1081 0.0107 -0.0825 0.2136 -0.0295 -0.0801 0.0462 0.4543 115. (0.00023) RY ( 5) C 6 s( 14.11%)p 0.13( 1.78%)d 5.96( 84.11%) 0.0000 0.0066 0.3630 -0.0966 0.0215 -0.1291 0.0020 0.0218 0.0033 0.0119 -0.8704 0.1434 -0.0602 0.1070 -0.2188 116. (0.00011) RY ( 6) C 6 s( 23.01%)p 0.09( 2.11%)d 3.25( 74.88%) 0.0000 0.0025 -0.2200 0.4263 0.0057 -0.1000 0.0215 -0.0667 -0.0163 0.0767 -0.2070 -0.0159 -0.4846 0.3205 0.6068 117. (0.00003) RY ( 7) C 6 s( 33.94%)p 0.06( 2.14%)d 1.88( 63.92%) 118. (0.00002) RY ( 8) C 6 s( 12.81%)p 0.20( 2.52%)d 6.61( 84.68%) 119. (0.00001) RY ( 9) C 6 s( 40.37%)p 0.02( 0.96%)d 1.45( 58.68%) 120. (0.00000) RY (10) C 6 s( 1.84%)p 2.67( 4.92%)d50.60( 93.24%) 121. (0.00091) RY ( 1) H 7 s(100.00%) -0.0022 1.0000 122. (0.00078) RY ( 1) H 8 s(100.00%) -0.0020 1.0000 123. (0.00292) RY ( 1) N 9 s( 0.00%)p 1.00( 91.06%)d 0.10( 8.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.9540 0.0000 -0.0037 -0.2989 0.0000 0.0000 124. (0.00156) RY ( 2) N 9 s( 0.00%)p 1.00( 93.87%)d 0.07( 6.13%) 0.0000 -0.0001 0.0009 -0.0001 0.0007 0.9688 -0.0003 -0.0087 0.0000 0.0000 -0.2476 0.0000 0.0000 -0.0053 0.0034 125. (0.00026) RY ( 3) N 9 s( 27.39%)p 2.63( 71.98%)d 0.02( 0.63%) 0.0000 -0.0161 0.5111 -0.1115 -0.0005 0.0082 -0.0315 0.8478 0.0000 0.0000 0.0037 0.0000 0.0000 0.0522 0.0599 126. (0.00003) RY ( 4) N 9 s( 17.85%)p 0.05( 0.95%)d 4.55( 81.20%) 127. (0.00002) RY ( 5) N 9 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 128. (0.00002) RY ( 6) N 9 s( 54.70%)p 0.41( 22.32%)d 0.42( 22.98%) 129. (0.00001) RY ( 7) N 9 s( 0.00%)p 1.00( 8.97%)d10.15( 91.03%) 130. (0.00000) RY ( 8) N 9 s( 12.46%)p 0.38( 4.73%)d 6.64( 82.81%) 131. (0.00000) RY ( 9) N 9 s( 9.41%)p 0.27( 2.58%)d 9.35( 88.01%) 132. (0.00000) RY (10) N 9 s( 78.33%)p 0.05( 3.70%)d 0.23( 17.96%) 133. (0.00111) RY ( 1) H 10 s(100.00%) 0.0044 1.0000 134. (0.00111) RY ( 1) H 11 s(100.00%) 0.0044 1.0000 135. (0.00078) RY ( 1) H 12 s(100.00%) -0.0020 1.0000 136. (0.00091) RY ( 1) H 13 s(100.00%) -0.0022 1.0000 137. (0.00123) RY ( 1)Br 14 s( 0.00%)p 1.00( 25.47%)d 2.93( 74.53%) 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 -0.0087 0.5046 0.0000 0.0000 0.0000 -0.5760 0.0000 0.6431 0.0000 0.0000 0.0000 0.0000 138. (0.00110) RY ( 2)Br 14 s( 0.75%)p53.16( 39.73%)d79.66( 59.53%) 0.0000 0.0000 0.0000 0.0030 0.0863 -0.0019 0.0017 0.0016 0.0000 0.0000 0.0083 0.2439 0.0000 0.0000 -0.0091 0.5810 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4084 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6493 0.0000 0.0831 139. (0.00064) RY ( 3)Br 14 s( 20.18%)p 3.22( 65.07%)d 0.73( 14.75%) 0.0000 0.0000 0.0000 0.0165 0.4372 -0.0971 0.0315 -0.0007 0.0000 0.0000 0.0627 -0.7464 0.0000 0.0000 -0.0409 0.2965 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2163 0.0000 0.0000 0.0000 0.0000 0.0000 0.1448 0.0000 -0.2823 140. (0.00011) RY ( 4)Br 14 s( 0.00%)p 1.00( 43.16%)d 1.32( 56.84%) 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 -0.0106 -0.6569 0.0000 0.0000 0.0000 0.2273 0.0000 0.7189 0.0000 0.0000 0.0000 0.0000 141. (0.00006) RY ( 5)Br 14 s( 40.88%)p 0.66( 27.04%)d 0.78( 32.08%) 142. (0.00004) RY ( 6)Br 14 s( 21.83%)p 0.65( 14.10%)d 2.93( 64.07%) 143. (0.00004) RY ( 7)Br 14 s( 0.66%)p 1.20( 0.79%)d99.99( 98.56%) 144. (0.00002) RY ( 8)Br 14 s( 87.45%)p 0.11( 9.75%)d 0.03( 2.80%) 145. (0.00000) RY ( 9)Br 14 s( 0.00%)p 1.00( 31.40%)d 2.18( 68.60%) 146. (0.00000) RY (10)Br 14 s( 29.67%)p 1.45( 43.12%)d 0.92( 27.20%) 147. (0.00000) RY (11)Br 14 s( 98.78%)p 0.01( 0.80%)d 0.00( 0.42%) 148. (0.00000) RY (12)Br 14 s( 99.70%)p 0.00( 0.16%)d 0.00( 0.14%) 149. (0.00137) RY ( 1) H 15 s(100.00%) -0.0042 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 23. LP ( 2)Br 14 -- -- 90.0 240.5 -- -- -- -- 24. LP ( 3)Br 14 -- -- 178.9 149.7 -- -- -- -- 25. BD ( 1) C 1- C 2 32.2 89.5 31.1 86.5 1.9 -- -- -- 26. BD ( 1) C 1- C 6 147.8 89.5 148.9 86.5 1.9 -- -- -- 29. BD ( 1) C 2- C 3 90.0 90.0 89.6 88.8 1.3 89.3 271.2 1.4 30. BD ( 2) C 2- C 3 90.0 90.0 90.8 177.7 87.7 90.7 181.9 88.1 32. BD ( 1) C 3- C 4 150.1 89.4 -- -- -- 27.8 269.2 2.1 34. BD ( 1) C 4- C 5 150.1 269.4 152.2 269.2 2.1 -- -- -- 36. BD ( 2) C 4- N 9 90.0 89.2 90.0 2.0 87.2 90.0 357.9 88.7 37. BD ( 1) C 5- C 6 90.0 270.0 90.7 271.2 1.4 90.4 88.8 1.3 38. BD ( 2) C 5- C 6 90.0 270.0 89.3 181.9 88.1 89.2 177.7 87.7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 22. LP ( 1)Br 14 63. RY ( 3) C 1 0.60 1.84 0.030 23. LP ( 2)Br 14 43. BD*( 1) C 1- C 2 0.59 0.75 0.019 23. LP ( 2)Br 14 44. BD*( 1) C 1- C 6 0.59 0.75 0.019 23. LP ( 2)Br 14 46. BD*( 1) C 1- H 15 1.16 0.80 0.027 23. LP ( 2)Br 14 61. RY ( 1) C 1 0.97 1.09 0.029 24. LP ( 3)Br 14 43. BD*( 1) C 1- C 2 1.36 0.69 0.027 24. LP ( 3)Br 14 44. BD*( 1) C 1- C 6 1.36 0.69 0.027 24. LP ( 3)Br 14 48. BD*( 2) C 2- C 3 1.42 0.31 0.019 24. LP ( 3)Br 14 56. BD*( 2) C 5- C 6 1.42 0.31 0.019 24. LP ( 3)Br 14 62. RY ( 2) C 1 0.77 1.01 0.025 25. BD ( 1) C 1- C 2 44. BD*( 1) C 1- C 6 0.62 1.01 0.022 25. BD ( 1) C 1- C 2 46. BD*( 1) C 1- H 15 0.67 1.06 0.024 25. BD ( 1) C 1- C 2 47. BD*( 1) C 2- C 3 1.10 1.22 0.033 25. BD ( 1) C 1- C 2 49. BD*( 1) C 2- H 13 0.51 1.08 0.021 25. BD ( 1) C 1- C 2 51. BD*( 1) C 3- H 12 2.24 1.07 0.044 25. BD ( 1) C 1- C 2 58. BD*( 1) C 6- H 7 1.57 1.08 0.037 25. BD ( 1) C 1- C 2 81. RY ( 1) C 3 0.66 1.78 0.031 25. BD ( 1) C 1- C 2 82. RY ( 2) C 3 1.58 1.39 0.042 25. BD ( 1) C 1- C 2 111. RY ( 1) C 6 0.74 1.79 0.033 26. BD ( 1) C 1- C 6 43. BD*( 1) C 1- C 2 0.62 1.01 0.022 26. BD ( 1) C 1- C 6 46. BD*( 1) C 1- H 15 0.67 1.06 0.024 26. BD ( 1) C 1- C 6 49. BD*( 1) C 2- H 13 1.57 1.08 0.037 26. BD ( 1) C 1- C 6 55. BD*( 1) C 5- C 6 1.10 1.22 0.033 26. BD ( 1) C 1- C 6 57. BD*( 1) C 5- H 8 2.24 1.07 0.044 26. BD ( 1) C 1- C 6 58. BD*( 1) C 6- H 7 0.51 1.08 0.021 26. BD ( 1) C 1- C 6 71. RY ( 1) C 2 0.74 1.79 0.033 26. BD ( 1) C 1- C 6 101. RY ( 1) C 5 0.66 1.78 0.031 26. BD ( 1) C 1- C 6 102. RY ( 2) C 5 1.58 1.39 0.042 27. BD ( 1) C 1-Br 14 47. BD*( 1) C 2- C 3 0.90 1.11 0.028 27. BD ( 1) C 1-Br 14 48. BD*( 2) C 2- C 3 5.63 0.51 0.048 27. BD ( 1) C 1-Br 14 55. BD*( 1) C 5- C 6 0.90 1.11 0.028 27. BD ( 1) C 1-Br 14 56. BD*( 2) C 5- C 6 5.63 0.51 0.048 27. BD ( 1) C 1-Br 14 72. RY ( 2) C 2 1.33 1.17 0.035 27. BD ( 1) C 1-Br 14 112. RY ( 2) C 6 1.33 1.17 0.035 28. BD ( 1) C 1- H 15 47. BD*( 1) C 2- C 3 1.49 1.14 0.037 28. BD ( 1) C 1- H 15 48. BD*( 2) C 2- C 3 3.38 0.54 0.038 28. BD ( 1) C 1- H 15 55. BD*( 1) C 5- C 6 1.49 1.14 0.037 28. BD ( 1) C 1- H 15 56. BD*( 2) C 5- C 6 3.38 0.54 0.038 29. BD ( 1) C 2- C 3 43. BD*( 1) C 1- C 2 1.08 1.06 0.030 29. BD ( 1) C 2- C 3 45. BD*( 1) C 1-Br 14 0.70 0.67 0.019 29. BD ( 1) C 2- C 3 46. BD*( 1) C 1- H 15 0.53 1.11 0.022 29. BD ( 1) C 2- C 3 49. BD*( 1) C 2- H 13 1.24 1.12 0.033 29. BD ( 1) C 2- C 3 50. BD*( 1) C 3- C 4 1.41 1.11 0.035 29. BD ( 1) C 2- C 3 51. BD*( 1) C 3- H 12 1.81 1.11 0.040 29. BD ( 1) C 2- C 3 53. BD*( 1) C 4- N 9 2.23 1.16 0.045 29. BD ( 1) C 2- C 3 61. RY ( 1) C 1 0.55 1.40 0.025 29. BD ( 1) C 2- C 3 62. RY ( 2) C 1 0.83 1.37 0.030 29. BD ( 1) C 2- C 3 91. RY ( 1) C 4 1.03 1.84 0.039 29. BD ( 1) C 2- C 3 92. RY ( 2) C 4 1.16 1.75 0.040 30. BD ( 2) C 2- C 3 45. BD*( 1) C 1-Br 14 6.16 0.31 0.039 30. BD ( 2) C 2- C 3 46. BD*( 1) C 1- H 15 1.90 0.75 0.034 30. BD ( 2) C 2- C 3 48. BD*( 2) C 2- C 3 0.71 0.32 0.013 30. BD ( 2) C 2- C 3 54. BD*( 2) C 4- N 9 32.13 0.25 0.079 30. BD ( 2) C 2- C 3 95. RY ( 5) C 4 0.53 2.14 0.030 30. BD ( 2) C 2- C 3 98. RY ( 8) C 4 0.55 1.00 0.021 31. BD ( 1) C 2- H 13 44. BD*( 1) C 1- C 6 2.71 0.92 0.045 31. BD ( 1) C 2- H 13 47. BD*( 1) C 2- C 3 0.82 1.13 0.027 31. BD ( 1) C 2- H 13 50. BD*( 1) C 3- C 4 4.36 0.97 0.058 31. BD ( 1) C 2- H 13 61. RY ( 1) C 1 0.69 1.26 0.026 31. BD ( 1) C 2- H 13 81. RY ( 1) C 3 0.89 1.69 0.035 32. BD ( 1) C 3- C 4 47. BD*( 1) C 2- C 3 1.27 1.25 0.036 32. BD ( 1) C 3- C 4 49. BD*( 1) C 2- H 13 2.06 1.10 0.042 32. BD ( 1) C 3- C 4 51. BD*( 1) C 3- H 12 0.55 1.09 0.022 32. BD ( 1) C 3- C 4 52. BD*( 1) C 4- C 5 1.03 1.08 0.030 32. BD ( 1) C 3- C 4 53. BD*( 1) C 4- N 9 0.65 1.14 0.024 32. BD ( 1) C 3- C 4 57. BD*( 1) C 5- H 8 1.29 1.09 0.034 32. BD ( 1) C 3- C 4 59. BD*( 1) N 9- H 10 2.52 1.07 0.046 32. BD ( 1) C 3- C 4 71. RY ( 1) C 2 1.37 1.81 0.044 32. BD ( 1) C 3- C 4 73. RY ( 3) C 2 0.88 1.32 0.030 32. BD ( 1) C 3- C 4 101. RY ( 1) C 5 0.91 1.80 0.036 32. BD ( 1) C 3- C 4 123. RY ( 1) N 9 1.19 2.12 0.045 33. BD ( 1) C 3- H 12 43. BD*( 1) C 1- C 2 4.30 0.92 0.056 33. BD ( 1) C 3- H 12 47. BD*( 1) C 2- C 3 1.24 1.13 0.033 33. BD ( 1) C 3- H 12 52. BD*( 1) C 4- C 5 3.33 0.97 0.051 33. BD ( 1) C 3- H 12 53. BD*( 1) C 4- N 9 0.64 1.02 0.023 33. BD ( 1) C 3- H 12 71. RY ( 1) C 2 1.15 1.69 0.039 33. BD ( 1) C 3- H 12 92. RY ( 2) C 4 0.84 1.61 0.033 34. BD ( 1) C 4- C 5 50. BD*( 1) C 3- C 4 1.03 1.08 0.030 34. BD ( 1) C 4- C 5 51. BD*( 1) C 3- H 12 1.29 1.09 0.034 34. BD ( 1) C 4- C 5 53. BD*( 1) C 4- N 9 0.65 1.14 0.024 34. BD ( 1) C 4- C 5 55. BD*( 1) C 5- C 6 1.27 1.25 0.036 34. BD ( 1) C 4- C 5 57. BD*( 1) C 5- H 8 0.55 1.09 0.022 34. BD ( 1) C 4- C 5 58. BD*( 1) C 6- H 7 2.06 1.10 0.042 34. BD ( 1) C 4- C 5 60. BD*( 1) N 9- H 11 2.52 1.07 0.046 34. BD ( 1) C 4- C 5 81. RY ( 1) C 3 0.91 1.80 0.036 34. BD ( 1) C 4- C 5 111. RY ( 1) C 6 1.37 1.81 0.044 34. BD ( 1) C 4- C 5 113. RY ( 3) C 6 0.88 1.32 0.030 34. BD ( 1) C 4- C 5 123. RY ( 1) N 9 1.19 2.12 0.045 35. BD ( 1) C 4- N 9 47. BD*( 1) C 2- C 3 0.75 1.43 0.029 35. BD ( 1) C 4- N 9 50. BD*( 1) C 3- C 4 0.97 1.27 0.031 35. BD ( 1) C 4- N 9 52. BD*( 1) C 4- C 5 0.97 1.27 0.031 35. BD ( 1) C 4- N 9 55. BD*( 1) C 5- C 6 0.75 1.43 0.029 35. BD ( 1) C 4- N 9 81. RY ( 1) C 3 0.80 1.99 0.036 35. BD ( 1) C 4- N 9 101. RY ( 1) C 5 0.80 1.99 0.036 36. BD ( 2) C 4- N 9 48. BD*( 2) C 2- C 3 5.41 0.41 0.042 36. BD ( 2) C 4- N 9 56. BD*( 2) C 5- C 6 5.41 0.41 0.042 36. BD ( 2) C 4- N 9 83. RY ( 3) C 3 0.55 1.35 0.024 36. BD ( 2) C 4- N 9 103. RY ( 3) C 5 0.55 1.35 0.024 37. BD ( 1) C 5- C 6 44. BD*( 1) C 1- C 6 1.08 1.06 0.030 37. BD ( 1) C 5- C 6 45. BD*( 1) C 1-Br 14 0.70 0.67 0.019 37. BD ( 1) C 5- C 6 46. BD*( 1) C 1- H 15 0.53 1.11 0.022 37. BD ( 1) C 5- C 6 52. BD*( 1) C 4- C 5 1.41 1.11 0.035 37. BD ( 1) C 5- C 6 53. BD*( 1) C 4- N 9 2.23 1.16 0.045 37. BD ( 1) C 5- C 6 57. BD*( 1) C 5- H 8 1.81 1.11 0.040 37. BD ( 1) C 5- C 6 58. BD*( 1) C 6- H 7 1.24 1.12 0.033 37. BD ( 1) C 5- C 6 61. RY ( 1) C 1 0.55 1.40 0.025 37. BD ( 1) C 5- C 6 62. RY ( 2) C 1 0.83 1.37 0.030 37. BD ( 1) C 5- C 6 91. RY ( 1) C 4 1.03 1.84 0.039 37. BD ( 1) C 5- C 6 92. RY ( 2) C 4 1.16 1.75 0.040 38. BD ( 2) C 5- C 6 45. BD*( 1) C 1-Br 14 6.16 0.31 0.039 38. BD ( 2) C 5- C 6 46. BD*( 1) C 1- H 15 1.90 0.75 0.034 38. BD ( 2) C 5- C 6 54. BD*( 2) C 4- N 9 32.13 0.25 0.079 38. BD ( 2) C 5- C 6 56. BD*( 2) C 5- C 6 0.71 0.32 0.013 38. BD ( 2) C 5- C 6 95. RY ( 5) C 4 0.53 2.14 0.030 38. BD ( 2) C 5- C 6 98. RY ( 8) C 4 0.55 1.00 0.021 39. BD ( 1) C 5- H 8 44. BD*( 1) C 1- C 6 4.30 0.92 0.056 39. BD ( 1) C 5- H 8 50. BD*( 1) C 3- C 4 3.33 0.97 0.051 39. BD ( 1) C 5- H 8 53. BD*( 1) C 4- N 9 0.64 1.02 0.023 39. BD ( 1) C 5- H 8 55. BD*( 1) C 5- C 6 1.24 1.13 0.033 39. BD ( 1) C 5- H 8 92. RY ( 2) C 4 0.84 1.61 0.033 39. BD ( 1) C 5- H 8 111. RY ( 1) C 6 1.15 1.69 0.039 40. BD ( 1) C 6- H 7 43. BD*( 1) C 1- C 2 2.71 0.92 0.045 40. BD ( 1) C 6- H 7 52. BD*( 1) C 4- C 5 4.36 0.97 0.058 40. BD ( 1) C 6- H 7 55. BD*( 1) C 5- C 6 0.82 1.13 0.027 40. BD ( 1) C 6- H 7 61. RY ( 1) C 1 0.69 1.26 0.026 40. BD ( 1) C 6- H 7 101. RY ( 1) C 5 0.89 1.69 0.035 41. BD ( 1) N 9- H 10 50. BD*( 1) C 3- C 4 4.39 1.12 0.063 41. BD ( 1) N 9- H 10 91. RY ( 1) C 4 1.74 1.85 0.051 42. BD ( 1) N 9- H 11 52. BD*( 1) C 4- C 5 4.39 1.12 0.063 42. BD ( 1) N 9- H 11 91. RY ( 1) C 4 1.74 1.85 0.051 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H7NBr) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.29001 2. CR ( 1) C 2 2.00000 -10.25875 3. CR ( 1) C 3 2.00000 -10.24464 4. CR ( 1) C 4 2.00000 -10.32664 5. CR ( 1) C 5 2.00000 -10.24464 6. CR ( 1) C 6 2.00000 -10.25875 7. CR ( 1) N 9 2.00000 -14.43725 8. CR ( 1)Br 14 2.00000 -475.34453 9. CR ( 2)Br 14 2.00000 -50.64501 10. CR ( 3)Br 14 1.99990 -27.39600 11. CR ( 4)Br 14 2.00000 -23.02528 12. CR ( 5)Br 14 1.99998 -39.93953 13. CR ( 6)Br 14 2.00000 -23.02083 14. CR ( 7)Br 14 1.99998 -39.93758 15. CR ( 8)Br 14 2.00000 -23.01698 16. CR ( 9)Br 14 1.99999 -39.93590 17. CR (10)Br 14 1.99999 -2.66941 18. CR (11)Br 14 2.00000 -2.66587 19. CR (12)Br 14 2.00000 -2.66185 20. CR (13)Br 14 2.00000 -2.66933 21. CR (14)Br 14 2.00000 -2.66206 22. LP ( 1)Br 14 1.99668 -0.67635 63(v) 23. LP ( 2)Br 14 1.98254 -0.35817 46(v),61(v),43(v),44(v) 24. LP ( 3)Br 14 1.96765 -0.30321 48(r),56(r),43(v),44(v) 62(v) 25. BD ( 1) C 1- C 2 1.98366 -0.62092 51(v),82(v),58(v),47(g) 111(v),46(g),81(v),44(g) 49(g) 26. BD ( 1) C 1- C 6 1.98366 -0.62092 57(v),102(v),49(v),55(g) 71(v),46(g),101(v),43(g) 58(g) 27. BD ( 1) C 1-Br 14 1.92891 -0.50992 48(v),56(v),72(v),112(v) 47(v),55(v) 28. BD ( 1) C 1- H 15 1.95418 -0.53473 48(v),56(v),47(v),55(v) 29. BD ( 1) C 2- C 3 1.98197 -0.66453 53(v),51(g),50(g),49(g) 92(v),43(g),91(v),62(v) 45(v),61(v),46(v) 30. BD ( 2) C 2- C 3 1.80886 -0.31059 54(v),45(v),46(v),48(g) 98(v),95(v) 31. BD ( 1) C 2- H 13 1.97995 -0.52812 50(v),44(v),81(v),47(g) 61(v) 32. BD ( 1) C 3- C 4 1.97532 -0.64108 59(v),49(v),71(v),57(v) 47(g),123(v),52(g),101(v) 73(v),53(g),51(g) 33. BD ( 1) C 3- H 12 1.97836 -0.52692 43(v),52(v),47(g),71(v) 92(v),53(v) 34. BD ( 1) C 4- C 5 1.97532 -0.64108 60(v),58(v),111(v),51(v) 55(g),123(v),50(g),81(v) 113(v),53(g),57(g) 35. BD ( 1) C 4- N 9 1.99321 -0.82757 50(g),52(g),81(v),101(v) 47(v),55(v) 36. BD ( 2) C 4- N 9 1.96129 -0.40759 48(v),56(v),83(v),103(v) 37. BD ( 1) C 5- C 6 1.98197 -0.66453 53(v),57(g),52(g),58(g) 92(v),44(g),91(v),62(v) 45(v),61(v),46(v) 38. BD ( 2) C 5- C 6 1.80886 -0.31059 54(v),45(v),46(v),56(g) 98(v),95(v) 39. BD ( 1) C 5- H 8 1.97836 -0.52692 44(v),50(v),55(g),111(v) 92(v),53(v) 40. BD ( 1) C 6- H 7 1.97995 -0.52812 52(v),43(v),101(v),55(g) 61(v) 41. BD ( 1) N 9- H 10 1.98947 -0.67480 50(v),91(v) 42. BD ( 1) N 9- H 11 1.98947 -0.67480 52(v),91(v) ------ non-Lewis ---------------------------------- 43. BD*( 1) C 1- C 2 0.02162 0.39103 44. BD*( 1) C 1- C 6 0.02162 0.39103 45. BD*( 1) C 1-Br 14 0.05227 0.00347 46. BD*( 1) C 1- H 15 0.01719 0.44103 47. BD*( 1) C 2- C 3 0.01095 0.60403 48. BD*( 2) C 2- C 3 0.07210 0.00469 49. BD*( 1) C 2- H 13 0.01107 0.46037 50. BD*( 1) C 3- C 4 0.02400 0.44375 51. BD*( 1) C 3- H 12 0.01208 0.45033 52. BD*( 1) C 4- C 5 0.02400 0.44375 53. BD*( 1) C 4- N 9 0.01287 0.49677 54. BD*( 2) C 4- N 9 0.33875 -0.06427 55. BD*( 1) C 5- C 6 0.01095 0.60403 56. BD*( 2) C 5- C 6 0.07210 0.00469 57. BD*( 1) C 5- H 8 0.01208 0.45033 58. BD*( 1) C 6- H 7 0.01107 0.46037 59. BD*( 1) N 9- H 10 0.00841 0.42743 60. BD*( 1) N 9- H 11 0.00841 0.42743 61. RY ( 1) C 1 0.00504 0.73209 62. RY ( 2) C 1 0.00483 0.70909 63. RY ( 3) C 1 0.00118 1.16296 64. RY ( 4) C 1 0.00070 1.74976 65. RY ( 5) C 1 0.00060 1.96297 66. RY ( 6) C 1 0.00027 1.66191 67. RY ( 7) C 1 0.00023 2.23924 68. RY ( 8) C 1 0.00004 1.54815 69. RY ( 9) C 1 0.00002 4.11395 70. RY (10) C 1 0.00000 1.88562 71. RY ( 1) C 2 0.00449 1.16429 72. RY ( 2) C 2 0.00243 0.66175 73. RY ( 3) C 2 0.00227 0.68133 74. RY ( 4) C 2 0.00060 1.40663 75. RY ( 5) C 2 0.00023 1.72534 76. RY ( 6) C 2 0.00011 2.43255 77. RY ( 7) C 2 0.00003 2.48511 78. RY ( 8) C 2 0.00002 2.13440 79. RY ( 9) C 2 0.00001 2.93065 80. RY (10) C 2 0.00000 2.19633 81. RY ( 1) C 3 0.00461 1.15855 82. RY ( 2) C 3 0.00278 0.76643 83. RY ( 3) C 3 0.00056 0.94366 84. RY ( 4) C 3 0.00018 1.24880 85. RY ( 5) C 3 0.00009 1.63767 86. RY ( 6) C 3 0.00007 2.31335 87. RY ( 7) C 3 0.00003 3.60670 88. RY ( 8) C 3 0.00002 1.90337 89. RY ( 9) C 3 0.00001 2.16311 90. RY (10) C 3 0.00000 2.28482 91. RY ( 1) C 4 0.00493 1.18008 92. RY ( 2) C 4 0.00431 1.08088 93. RY ( 3) C 4 0.00274 1.87917 94. RY ( 4) C 4 0.00082 1.31579 95. RY ( 5) C 4 0.00069 1.82964 96. RY ( 6) C 4 0.00020 2.53807 97. RY ( 7) C 4 0.00018 2.22743 98. RY ( 8) C 4 0.00009 0.69398 99. RY ( 9) C 4 0.00001 3.33167 100. RY (10) C 4 0.00000 2.23256 101. RY ( 1) C 5 0.00461 1.15855 102. RY ( 2) C 5 0.00278 0.76643 103. RY ( 3) C 5 0.00056 0.94366 104. RY ( 4) C 5 0.00018 1.24880 105. RY ( 5) C 5 0.00009 1.63767 106. RY ( 6) C 5 0.00007 2.31335 107. RY ( 7) C 5 0.00003 3.60670 108. RY ( 8) C 5 0.00002 1.90337 109. RY ( 9) C 5 0.00001 2.16311 110. RY (10) C 5 0.00000 2.28482 111. RY ( 1) C 6 0.00449 1.16429 112. RY ( 2) C 6 0.00243 0.66175 113. RY ( 3) C 6 0.00227 0.68133 114. RY ( 4) C 6 0.00060 1.40663 115. RY ( 5) C 6 0.00023 1.72534 116. RY ( 6) C 6 0.00011 2.43255 117. RY ( 7) C 6 0.00003 2.48511 118. RY ( 8) C 6 0.00002 2.13440 119. RY ( 9) C 6 0.00001 2.93065 120. RY (10) C 6 0.00000 2.19633 121. RY ( 1) H 7 0.00091 0.56093 122. RY ( 1) H 8 0.00078 0.56368 123. RY ( 1) N 9 0.00292 1.48118 124. RY ( 2) N 9 0.00156 0.70530 125. RY ( 3) N 9 0.00026 0.98657 126. RY ( 4) N 9 0.00003 2.06170 127. RY ( 5) N 9 0.00002 1.58025 128. RY ( 6) N 9 0.00002 1.37801 129. RY ( 7) N 9 0.00001 2.07164 130. RY ( 8) N 9 0.00000 2.08686 131. RY ( 9) N 9 0.00000 2.19297 132. RY (10) N 9 0.00000 3.30263 133. RY ( 1) H 10 0.00111 0.55810 134. RY ( 1) H 11 0.00111 0.55810 135. RY ( 1) H 12 0.00078 0.56368 136. RY ( 1) H 13 0.00091 0.56093 137. RY ( 1)Br 14 0.00123 0.52325 138. RY ( 2)Br 14 0.00110 0.57371 139. RY ( 3)Br 14 0.00064 0.54600 140. RY ( 4)Br 14 0.00011 0.58068 141. RY ( 5)Br 14 0.00006 0.64466 142. RY ( 6)Br 14 0.00004 1.01160 143. RY ( 7)Br 14 0.00004 0.49767 144. RY ( 8)Br 14 0.00002 4.94337 145. RY ( 9)Br 14 0.00000 0.57139 146. RY (10)Br 14 0.00000 1.14128 147. RY (11)Br 14 0.00000 32.96464 148. RY (12)Br 14 0.00000 44.60449 149. RY ( 1) H 15 0.00137 0.58043 ------------------------------- Total Lewis 83.17945 ( 99.0232%) Valence non-Lewis 0.74152 ( 0.8828%) Rydberg non-Lewis 0.07903 ( 0.0941%) ------------------------------- Total unit 1 84.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 14 3 END BOND S 1 2 S 1 6 S 1 14 S 1 15 D 2 3 S 2 13 S 3 4 S 3 12 S 4 5 D 4 9 D 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 10 initial TOPO matrices: NLS = 1; NBI = 9; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 5/15 0.06817798 9 20 -5 53 0 1.828 1.216 2 39/101 0.06647728 39 131 0 0 0 0.124 0.048 QPNRT(39/101): D(0)=0.07425486; D(w)=0.06647728; dbmax=0.124; dbrms=0.048 Timing(sec): search=2.89; Gram matrix=0.23; minimize=0.02; other=0.15 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 1 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 1 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 4. C 0 0 1 0 1 0 0 0 2 0 0 0 0 0 0 5. C 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 6. C 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. N 0 0 0 2 0 0 0 0 0 1 1 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. Br 1 0 0 0 0 0 0 0 0 0 0 0 0 3 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 30.00 2 13.44 C 4- C 5, ( C 4- N 9), ( C 5- C 6), N 9 3 13.44 ( C 2- C 3), C 3- C 4, ( C 4- N 9), N 9 4 4.45 C 1- C 6, ( C 1-Br 14), ( C 5- C 6), Br 14 5 4.45 C 1- C 2, ( C 1-Br 14), ( C 2- C 3), Br 14 6 4.20 ( C 2- C 3), C 3- C 4, ( C 4- N 9), C 2 7 4.20 C 4- C 5, ( C 4- N 9), ( C 5- C 6), C 6 8 1.42 C 1- C 6, ( C 1-Br 14), ( C 5- C 6), C 5 9 1.42 C 1- C 2, ( C 1-Br 14), ( C 2- C 3), C 3 10 1.39 C 1- C 2, ( C 1- C 6), ( C 2- H 13), C 6 11 1.39 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 12 1.33 ( C 4- C 5), C 4- N 9, ( N 9- H 11), C 5 13 1.33 ( C 3- C 4), C 4- N 9, ( N 9- H 10), C 3 14 1.33 ( C 1- C 2), C 2- C 3, ( C 3- H 12), C 1 15 1.33 ( C 1- C 6), C 5- C 6, ( C 5- H 8), C 1 16 1.19 ( C 2- C 3), ( C 3- C 4), C 3, C 4 17 1.19 ( C 4- C 5), ( C 5- C 6), C 4, C 5 18 1.11 ( C 1- C 6), ( C 5- C 6), C 1, C 6 19 1.11 ( C 1- C 2), ( C 2- C 3), C 1, C 2 20 1.11 ( C 1- C 6), C 5- C 6, ( C 5- H 8), H 8 21 1.11 ( C 1- C 2), C 2- C 3, ( C 3- H 12), H 12 22 0.87 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 23 0.87 C 2- C 3, ( C 2- H 13), ( C 3- C 4), H 13 24 0.74 ( C 4- C 5), C 4- N 9, ( N 9- H 11), H 11 25 0.74 ( C 3- C 4), C 4- N 9, ( N 9- H 10), H 10 26 0.68 C 1- C 2, ( C 1- H 15), ( C 2- C 3), H 15 27 0.68 C 1- C 6, ( C 1- H 15), ( C 5- C 6), H 15 28 0.48 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 29 0.48 C 2- C 3, ( C 2- H 13), ( C 3- C 4), C 4 30 0.43 ( C 2- C 3), C 3- C 4, ( C 4- N 9), C 2 31 0.43 C 4- C 5, ( C 4- N 9), ( C 5- C 6), C 6 32 0.35 ( C 3- C 4), ( C 4- C 5), C 4, C 5 33 0.35 ( C 3- C 4), ( C 4- C 5), C 3, C 4 34 0.30 C 1- C 6, ( C 1-Br 14), ( C 5- C 6), C 5 35 0.30 C 1- C 2, ( C 1-Br 14), ( C 2- C 3), C 3 36 0.12 C 1- C 6, ( C 1- H 15), ( C 5- C 6), C 5 37 0.12 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3 others 0.14 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0487 1.0343 0.0000 0.0000 0.0000 1.0343 0.0000 0.0000 0.0000 c --- 0.9741 0.0000 0.0000 0.0000 0.9741 0.0000 0.0000 0.0000 i --- 0.0602 0.0000 0.0000 0.0000 0.0602 0.0000 0.0000 0.0000 2. C t 1.0343 0.0713 1.7643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9741 --- 1.6529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0602 --- 0.1113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.7643 0.0479 1.1277 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.6529 --- 1.0404 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1113 --- 0.0873 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.1277 0.0404 1.1277 0.0000 0.0000 0.0000 1.6798 c 0.0000 0.0000 1.0404 --- 1.0404 0.0000 0.0000 0.0000 1.1467 i 0.0000 0.0000 0.0873 --- 0.0873 0.0000 0.0000 0.0000 0.5331 5. C t 0.0000 0.0000 0.0000 1.1277 0.0479 1.7643 0.0000 0.9750 0.0000 c 0.0000 0.0000 0.0000 1.0404 --- 1.6529 0.0000 0.6977 0.0000 i 0.0000 0.0000 0.0000 0.0873 --- 0.1113 0.0000 0.2773 0.0000 6. C t 1.0343 0.0000 0.0000 0.0000 1.7643 0.0713 0.9726 0.0000 0.0000 c 0.9741 0.0000 0.0000 0.0000 1.6529 --- 0.6952 0.0000 0.0000 i 0.0602 0.0000 0.0000 0.0000 0.1113 --- 0.2774 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9726 0.0087 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6952 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2774 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9750 0.0000 0.0000 0.0111 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6977 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2773 0.0000 0.0000 --- 0.0000 9. N t 0.0000 0.0000 0.0000 1.6798 0.0000 0.0000 0.0000 0.0000 0.2689 c 0.0000 0.0000 0.0000 1.1467 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.5331 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9793 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5200 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4593 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9793 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5200 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4593 12. H t 0.0000 0.0000 0.9750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. Br t 0.8765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.8765 0.9841 c 0.0000 0.0000 0.0000 0.0000 0.8488 0.6568 i 0.0000 0.0000 0.0000 0.0000 0.0277 0.3272 2. C t 0.0000 0.0000 0.0000 0.9726 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6952 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2774 0.0000 0.0000 3. C t 0.0000 0.0000 0.9750 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6977 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2773 0.0000 0.0000 0.0000 4. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 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 i 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 c 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 7. H t 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 i 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 c 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 9. N t 0.9793 0.9793 0.0000 0.0000 0.0000 0.0000 c 0.5200 0.5200 0.0000 0.0000 0.0000 0.0000 i 0.4593 0.4593 0.0000 0.0000 0.0000 0.0000 10. H t 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0074 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0111 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0087 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 14. Br t 0.0000 0.0000 0.0000 0.0000 3.0889 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9292 3.4539 0.4753 7.9558 2. C 3.7713 3.3223 0.4490 7.6851 3. C 3.8670 3.3911 0.4759 7.8298 4. C 3.9352 3.2276 0.7077 7.9513 5. C 3.8670 3.3911 0.4759 7.8298 6. C 3.7713 3.3223 0.4490 7.6851 7. H 0.9726 0.6952 0.2774 1.9627 8. H 0.9750 0.6977 0.2773 1.9721 9. N 3.6385 2.1868 1.4517 7.8146 10. H 0.9793 0.5200 0.4593 1.9734 11. H 0.9793 0.5200 0.4593 1.9734 12. H 0.9750 0.6977 0.2773 1.9721 13. H 0.9726 0.6952 0.2774 1.9627 14. Br 0.8765 0.8488 0.0277 7.9309 15. H 0.9841 0.6568 0.3272 1.9952 $NRTSTR STR ! Wgt=30.00%; rhoNL=0.82055; D(0)=0.07425 LONE 14 3 END BOND S 1 2 S 1 6 S 1 14 S 1 15 D 2 3 S 2 13 S 3 4 S 3 12 S 4 5 D 4 9 D 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=13.44%; rhoNL=1.73559; D(0)=0.10796 LONE 9 1 14 3 END BOND S 1 2 S 1 6 S 1 14 S 1 15 D 2 3 S 2 13 S 3 4 S 3 12 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=13.44%; rhoNL=1.73559; D(0)=0.10796 LONE 9 1 14 3 END BOND S 1 2 S 1 6 S 1 14 S 1 15 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=4.45%; rhoNL=2.39006; D(0)=0.12668 LONE 14 4 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 13 S 3 4 S 3 12 S 4 5 D 4 9 S 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=4.45%; rhoNL=2.39006; D(0)=0.12668 LONE 14 4 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 13 S 3 4 S 3 12 S 4 5 D 4 9 D 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=4.20%; rhoNL=2.39902; D(0)=0.12692 LONE 2 1 14 3 END BOND S 1 2 S 1 6 S 1 14 S 1 15 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=4.20%; rhoNL=2.39902; D(0)=0.12692 LONE 6 1 14 3 END BOND S 1 2 S 1 6 S 1 14 S 1 15 D 2 3 S 2 13 S 3 4 S 3 12 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=1.42%; rhoNL=2.38735; D(0)=0.12661 LONE 5 1 14 3 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 13 S 3 4 S 3 12 S 4 5 D 4 9 S 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=1.42%; rhoNL=2.38735; D(0)=0.12661 LONE 3 1 14 3 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 13 S 3 4 S 3 12 S 4 5 D 4 9 D 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=1.39%; rhoNL=2.51623; D(0)=0.12998 LONE 6 1 14 3 END BOND D 1 2 S 1 14 S 1 15 D 2 3 S 3 4 S 3 12 S 4 5 D 4 9 D 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=1.39%; rhoNL=2.51623; D(0)=0.12998 LONE 2 1 14 3 END BOND D 1 6 S 1 14 S 1 15 D 2 3 S 2 13 S 3 4 S 3 12 S 4 5 D 4 9 D 5 6 S 5 8 S 9 10 S 9 11 END END STR ! Wgt=1.33%; rhoNL=2.46312; D(0)=0.12860 LONE 5 1 14 3 END BOND S 1 2 S 1 6 S 1 14 S 1 15 D 2 3 S 2 13 S 3 4 S 3 12 T 4 9 D 5 6 S 5 8 S 6 7 S 9 10 END END STR ! Wgt=1.33%; rhoNL=2.46312; D(0)=0.12860 LONE 3 1 14 3 END BOND S 1 2 S 1 6 S 1 14 S 1 15 D 2 3 S 2 13 S 3 12 S 4 5 T 4 9 D 5 6 S 5 8 S 6 7 S 9 11 END END STR ! Wgt=1.33%; rhoNL=2.45522; D(0)=0.12839 LONE 1 1 14 3 END BOND S 1 6 S 1 14 S 1 15 T 2 3 S 2 13 S 3 4 S 4 5 D 4 9 D 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=1.33%; rhoNL=2.45522; D(0)=0.12839 LONE 1 1 14 3 END BOND S 1 2 S 1 14 S 1 15 D 2 3 S 2 13 S 3 4 S 3 12 S 4 5 D 4 9 T 5 6 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=1.19%; rhoNL=2.70243; D(0)=0.13470 LONE 3 1 4 1 14 3 END BOND S 1 2 S 1 6 S 1 14 S 1 15 S 2 3 S 2 13 S 3 12 S 4 5 D 4 9 D 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=1.19%; rhoNL=2.70243; D(0)=0.13470 LONE 4 1 5 1 14 3 END BOND S 1 2 S 1 6 S 1 14 S 1 15 D 2 3 S 2 13 S 3 4 S 3 12 D 4 9 S 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=1.11%; rhoNL=2.71989; D(0)=0.13513 LONE 1 1 6 1 14 3 END BOND S 1 2 S 1 14 S 1 15 D 2 3 S 2 13 S 3 4 S 3 12 S 4 5 D 4 9 S 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=1.11%; rhoNL=2.71989; D(0)=0.13513 LONE 1 1 2 1 14 3 END BOND S 1 6 S 1 14 S 1 15 S 2 3 S 2 13 S 3 4 S 3 12 S 4 5 D 4 9 D 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=1.11%; rhoNL=2.76701; D(0)=0.13630 LONE 8 1 14 3 END BOND S 1 2 S 1 14 S 1 15 D 2 3 S 2 13 S 3 4 S 3 12 S 4 5 D 4 9 T 5 6 S 6 7 S 9 10 S 9 11 END END STR ! Wgt=1.11%; rhoNL=2.76701; D(0)=0.13630 LONE 12 1 14 3 END BOND S 1 6 S 1 14 S 1 15 T 2 3 S 2 13 S 3 4 S 4 5 D 4 9 D 5 6 S 5 8 S 6 7 S 9 10 S 9 11 END END $END NBO analysis completed in 3.98 CPU seconds (4 wall seconds) Maximum scratch memory used by NBO was 53021679 words (404.52 MB) Maximum scratch memory used by G16NBO was 42712 words (0.33 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556789/Gau-18751.EUF" Read unf file /scratch/webmo-13362/556789/Gau-18751.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H7NBr(+1) para-brominated arenium cation in water NAtoms= 15 NBasis= 149 NBsUse= 149 ICharg= 1 Multip= 1 NE= 84 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= 15 LenBuf= 4000 NRI=1 N= 15 Recovered energy= -2859.13376807 dipole= -1.798864387744 4.105698095607 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C6H7Br1N1(1+)\BESSELMAN\14-Jan -2021\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,So lvent=Water) Geom=Connectivity\\C6H7NBr(+1) para-brominated arenium ca tion in water\\1,1\C\C,1,1.483974418\C,2,1.346838504,1,122.1332057\C,3 ,1.447917302,2,119.9799179,1,-0.65778576,0\C,4,1.447917302,3,120.13512 86,2,0.742251,0\C,5,1.346838504,4,119.9799179,3,-0.742251,0\H,6,1.0846 26761,5,120.6258143,4,179.9219754,0\H,5,1.084872759,4,118.8566263,3,17 9.3545706,0\N,4,1.312271002,3,119.9322803,2,-179.0547999,0\H,9,1.01510 3398,4,121.7492123,3,179.6891137,0\H,9,1.015103398,4,121.7492123,3,0.1 0835218,0\H,3,1.084872759,2,121.1633833,1,179.4413141,0\H,2,1.08462676 1,3,120.6258143,4,-179.9219754,0\Br,1,2.020497464,2,107.054111,3,119.7 11823,0\H,1,1.0929076,2,111.8137447,3,-128.9532074,0\\Version=ES64L-G1 6RevC.01\State=1-A'\HF=-2859.1337681\RMSD=2.515e-09\Dipole=3.4796714,1 .7988596,2.1791423\Quadrupole=11.0572411,-12.6228762,1.5656351,3.39262 23,9.8432085,2.1824831\PG=CS [SG(C2H1Br1N1),X(C4H6)]\\@ The archive entry for this job was punched. HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 3 minutes 35.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.3 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 06:56:18 2021.