Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608898/Gau-4479.inp" -scrdir="/scratch/webmo-5066/608898/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4480. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------- Aniline ------- Symbolic Z-matrix: Charge = 0 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 N 3 B9 2 A8 1 D7 0 H 10 B10 3 A9 2 D8 0 H 10 B11 3 A10 2 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39213 B2 1.40811 B3 1.40811 B4 1.39213 B5 1.39637 B6 1.08593 B7 1.08735 B8 1.08801 B9 1.37986 B10 1.00557 B11 1.00557 B12 1.08801 B13 1.08735 A1 120.45611 A2 118.42416 A3 120.45611 A4 120.95679 A5 120.62498 A6 119.08271 A7 119.395 A8 120.78792 A9 121.07607 A10 121.07607 A11 120.14889 A12 119.08271 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. 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 1.392125 3 6 0 1.213820 0.000000 2.105868 4 6 0 2.419291 0.000000 1.378115 5 6 0 2.403168 0.000000 -0.013917 6 6 0 1.197464 0.000000 -0.718281 7 1 0 1.191176 0.000000 -1.804189 8 1 0 3.347241 0.000000 -0.553420 9 1 0 3.366385 0.000000 1.913633 10 7 0 1.221811 0.000000 3.485703 11 1 0 2.086054 0.000000 3.999756 12 1 0 0.363579 0.000000 4.009732 13 1 0 -0.940827 0.000000 1.938577 14 1 0 -0.950259 0.000000 -0.528532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392125 0.000000 3 C 2.430646 1.408115 0.000000 4 C 2.784272 2.419332 1.408115 0.000000 5 C 2.403208 2.784272 2.430646 1.392125 0.000000 6 C 1.396370 2.426466 2.824196 2.426466 1.396370 7 H 2.161943 3.411059 3.910122 3.411059 2.161943 8 H 3.392683 3.871585 3.409296 2.142876 1.087353 9 H 3.872278 3.406540 2.161132 1.088010 2.154817 10 N 3.693636 2.424023 1.379858 2.424023 3.693636 11 H 4.511061 3.339365 2.085092 2.642736 4.026182 12 H 4.026182 2.642736 2.085092 3.339365 4.511061 13 H 2.154817 1.088010 2.161132 3.406540 3.872278 14 H 1.087353 2.142876 3.409296 3.871585 3.392683 6 7 8 9 10 6 C 0.000000 7 H 1.085926 0.000000 8 H 2.156089 2.492597 0.000000 9 H 3.410452 4.307404 2.467127 0.000000 10 N 4.204054 5.289980 4.564205 2.659060 0.000000 11 H 4.800986 5.872528 4.724617 2.447684 1.005568 12 H 4.800986 5.872528 5.452026 3.662031 1.005568 13 H 3.410452 4.307404 4.959595 4.307284 2.659060 14 H 2.156089 2.492597 4.297572 4.959595 4.564205 11 12 13 14 11 H 0.000000 12 H 1.722504 0.000000 13 H 3.662031 2.447684 0.000000 14 H 5.452026 4.724617 2.467127 0.000000 Stoichiometry C6H7N Framework group C2V[C2(HCCN),SGV(C4H6)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.201604 -1.171757 2 6 0 -0.000000 1.209666 0.220345 3 6 0 0.000000 0.000000 0.941105 4 6 0 -0.000000 -1.209666 0.220345 5 6 0 -0.000000 -1.201604 -1.171757 6 6 0 0.000000 0.000000 -1.883091 7 1 0 0.000000 0.000000 -2.969017 8 1 0 0.000000 -2.148786 -1.705783 9 1 0 0.000000 -2.153642 0.761339 10 7 0 0.000000 0.000000 2.320963 11 1 0 0.000000 -0.861252 2.840013 12 1 0 0.000000 0.861252 2.840013 13 1 0 0.000000 2.153642 0.761339 14 1 0 0.000000 2.148786 -1.705783 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6201723 2.5930341 1.7743738 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 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 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.1520636908 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 4.68D-04 NBF= 54 11 17 37 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 17 37 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=32425682. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.599832911 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.33809 -10.22327 -10.17750 -10.17749 -10.17243 Alpha occ. eigenvalues -- -10.17243 -10.16597 -0.91252 -0.82275 -0.73122 Alpha occ. eigenvalues -- -0.71440 -0.60183 -0.59104 -0.51783 -0.51209 Alpha occ. eigenvalues -- -0.47126 -0.42188 -0.41756 -0.40693 -0.37172 Alpha occ. eigenvalues -- -0.34741 -0.33015 -0.29869 -0.23687 -0.18821 Alpha virt. eigenvalues -- 0.01391 0.03247 0.08016 0.10579 0.12297 Alpha virt. eigenvalues -- 0.16650 0.16924 0.18106 0.19711 0.19843 Alpha virt. eigenvalues -- 0.27120 0.31628 0.32967 0.35103 0.36551 Alpha virt. eigenvalues -- 0.47919 0.53655 0.53928 0.55887 0.57540 Alpha virt. eigenvalues -- 0.59756 0.60948 0.61082 0.61125 0.62421 Alpha virt. eigenvalues -- 0.63010 0.63949 0.67525 0.68323 0.68476 Alpha virt. eigenvalues -- 0.75918 0.77984 0.84451 0.84537 0.85962 Alpha virt. eigenvalues -- 0.87014 0.88597 0.89891 0.93445 0.95838 Alpha virt. eigenvalues -- 0.98884 1.00572 1.03572 1.10777 1.11841 Alpha virt. eigenvalues -- 1.18731 1.19082 1.26395 1.34392 1.34538 Alpha virt. eigenvalues -- 1.43963 1.45423 1.48147 1.50628 1.52482 Alpha virt. eigenvalues -- 1.52880 1.58894 1.66948 1.77976 1.79118 Alpha virt. eigenvalues -- 1.85465 1.89724 1.96566 1.96900 1.98740 Alpha virt. eigenvalues -- 2.03399 2.06901 2.11246 2.15808 2.18250 Alpha virt. eigenvalues -- 2.25494 2.25531 2.31294 2.32762 2.39077 Alpha virt. eigenvalues -- 2.46934 2.49919 2.60015 2.60530 2.66707 Alpha virt. eigenvalues -- 2.73105 2.74736 2.75475 2.86174 2.89100 Alpha virt. eigenvalues -- 3.13018 3.42339 3.83517 4.09821 4.13002 Alpha virt. eigenvalues -- 4.14319 4.34155 4.37664 4.70670 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (B2)--O Eigenvalues -- -14.33809 -10.22327 -10.17750 -10.17749 -10.17243 1 1 C 1S 0.00000 0.00007 0.70059 0.70089 -0.03968 2 2S 0.00001 0.00017 0.03511 0.03502 -0.00229 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00001 0.00001 -0.00006 -0.00014 0.00004 5 2PZ -0.00001 -0.00008 0.00011 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3PX 0.47241 23 3PY 0.19641 24 3PZ 0.21775 25 4XX -0.02443 26 4YY 0.00851 27 4ZZ 0.00334 28 4XY 0.00266 29 4XZ 0.00485 30 4YZ 0.01407 31 3 C 1S 1.99190 32 2S 0.72197 33 2PX 0.56719 34 2PY 0.79409 35 2PZ 0.69359 36 3S 0.37459 37 3PX 0.35509 38 3PY 0.07439 39 3PZ 0.02673 40 4XX -0.02616 41 4YY 0.00239 42 4ZZ 0.00831 43 4XY 0.00642 44 4XZ 0.01636 45 4YZ 0.01518 46 4 C 1S 1.99182 47 2S 0.70192 48 2PX 0.61489 49 2PY 0.72826 50 2PZ 0.75431 51 3S 0.49865 52 3PX 0.47241 53 3PY 0.19641 54 3PZ 0.21775 55 4XX -0.02443 56 4YY 0.00851 57 4ZZ 0.00334 58 4XY 0.00266 59 4XZ 0.00485 60 4YZ 0.01407 61 5 C 1S 1.99190 62 2S 0.71183 63 2PX 0.55777 64 2PY 0.75503 65 2PZ 0.75800 66 3S 0.52000 67 3PX 0.42322 68 3PY 0.21363 69 3PZ 0.19185 70 4XX -0.02471 71 4YY 0.00970 72 4ZZ 0.00233 73 4XY 0.00318 74 4XZ 0.00645 75 4YZ 0.01322 76 6 C 1S 1.99184 77 2S 0.70412 78 2PX 0.59590 79 2PY 0.75168 80 2PZ 0.74274 81 3S 0.50489 82 3PX 0.45667 83 3PY 0.17481 84 3PZ 0.21104 85 4XX -0.02428 86 4YY 0.00003 87 4ZZ 0.01495 88 4XY 0.00572 89 4XZ 0.00200 90 4YZ 0.01074 91 7 H 1S 0.53374 92 2S 0.34952 93 8 H 1S 0.53461 94 2S 0.34380 95 9 H 1S 0.53392 96 2S 0.35681 97 10 N 1S 1.99144 98 2S 0.75079 99 2PX 1.02367 100 2PY 0.79091 101 2PZ 0.77869 102 3S 0.86345 103 3PX 0.79643 104 3PY 0.41940 105 3PZ 0.39894 106 4XX -0.02667 107 4YY 0.02210 108 4ZZ 0.01018 109 4XY 0.00006 110 4XZ 0.00361 111 4YZ 0.01296 112 11 H 1S 0.50631 113 2S 0.16365 114 12 H 1S 0.50631 115 2S 0.16365 116 13 H 1S 0.53392 117 2S 0.35681 118 14 H 1S 0.53461 119 2S 0.34380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828796 0.547004 -0.007007 -0.043808 -0.022745 0.551083 2 C 0.547004 5.000456 0.538604 -0.057537 -0.043808 -0.044197 3 C -0.007007 0.538604 4.423930 0.538604 -0.007007 -0.036994 4 C -0.043808 -0.057537 0.538604 5.000456 0.547004 -0.044197 5 C -0.022745 -0.043808 -0.007007 0.547004 4.828796 0.551083 6 C 0.551083 -0.044197 -0.036994 -0.044197 0.551083 4.882870 7 H -0.043584 0.004842 0.000742 0.004842 -0.043584 0.358829 8 H 0.004827 0.000936 0.003682 -0.040857 0.354646 -0.043072 9 H 0.000351 0.006011 -0.045942 0.346763 -0.041099 0.004935 10 N 0.005143 -0.070780 0.288485 -0.070780 0.005143 0.000638 11 H -0.000127 0.005323 -0.016392 -0.007322 -0.000084 -0.000000 12 H -0.000084 -0.007322 -0.016392 0.005323 -0.000127 -0.000000 13 H -0.041099 0.346763 -0.045942 0.006011 0.000351 0.004935 14 H 0.354646 -0.040857 0.003682 0.000936 0.004827 -0.043072 7 8 9 10 11 12 1 C -0.043584 0.004827 0.000351 0.005143 -0.000127 -0.000084 2 C 0.004842 0.000936 0.006011 -0.070780 0.005323 -0.007322 3 C 0.000742 0.003682 -0.045942 0.288485 -0.016392 -0.016392 4 C 0.004842 -0.040857 0.346763 -0.070780 -0.007322 0.005323 5 C -0.043584 0.354646 -0.041099 0.005143 -0.000084 -0.000127 6 C 0.358829 -0.043072 0.004935 0.000638 -0.000000 -0.000000 7 H 0.612819 -0.005645 -0.000180 0.000004 -0.000000 -0.000000 8 H -0.005645 0.610646 -0.006438 -0.000124 -0.000009 0.000003 9 H -0.000180 -0.006438 0.629112 -0.008922 0.006424 -0.000109 10 N 0.000004 -0.000124 -0.008922 7.057962 0.319127 0.319127 11 H -0.000000 -0.000009 0.006424 0.319127 0.392605 -0.029476 12 H -0.000000 0.000003 -0.000109 0.319127 -0.029476 0.392605 13 H -0.000180 0.000016 -0.000186 -0.008922 -0.000109 0.006424 14 H -0.005645 -0.000208 0.000016 -0.000124 0.000003 -0.000009 13 14 1 C -0.041099 0.354646 2 C 0.346763 -0.040857 3 C -0.045942 0.003682 4 C 0.006011 0.000936 5 C 0.000351 0.004827 6 C 0.004935 -0.043072 7 H -0.000180 -0.005645 8 H 0.000016 -0.000208 9 H -0.000186 0.000016 10 N -0.008922 -0.000124 11 H -0.000109 0.000003 12 H 0.006424 -0.000009 13 H 0.629112 -0.006438 14 H -0.006438 0.610646 Mulliken charges: 1 1 C -0.133396 2 C -0.185439 3 C 0.377949 4 C -0.185439 5 C -0.133396 6 C -0.142843 7 H 0.116743 8 H 0.121597 9 H 0.109266 10 N -0.835974 11 H 0.330035 12 H 0.330035 13 H 0.109266 14 H 0.121597 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011799 2 C -0.076173 3 C 0.377949 4 C -0.076173 5 C -0.011799 6 C -0.026101 10 N -0.175905 Electronic spatial extent (au): = 685.2890 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9637 Tot= 1.9637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6522 YY= -36.3193 ZZ= -32.0474 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6459 YY= 1.6870 ZZ= 5.9589 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 27.0744 XYY= 0.0000 XXY= -0.0000 XXZ= 2.0914 XZZ= 0.0000 YZZ= -0.0000 YYZ= 6.4925 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.5126 YYYY= -283.4121 ZZZZ= -457.5006 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -63.8164 XXZZ= -113.3844 YYZZ= -118.7952 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.711520636908D+02 E-N=-1.209147573736D+03 KE= 2.847718330554D+02 Symmetry A1 KE= 1.946755483585D+02 Symmetry A2 KE= 2.235162532794D+00 Symmetry B1 KE= 7.389492600612D+00 Symmetry B2 KE= 8.047162956343D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.338094 21.955756 2 (A1)--O -10.223274 15.883365 3 (A1)--O -10.177499 15.880115 4 (B2)--O -10.177487 15.879724 5 (B2)--O -10.172431 15.880074 6 (A1)--O -10.172429 15.881094 7 (A1)--O -10.165973 15.880761 8 (A1)--O -0.912520 1.817588 9 (A1)--O -0.822753 1.550280 10 (B2)--O -0.731223 1.586946 11 (A1)--O -0.714402 1.678201 12 (B2)--O -0.601828 1.391486 13 (A1)--O -0.591042 1.546994 14 (A1)--O -0.517829 1.162584 15 (B2)--O -0.512087 1.392495 16 (A1)--O -0.471260 1.363216 17 (A1)--O -0.421884 1.306531 18 (B2)--O -0.417561 1.487260 19 (B2)--O -0.406926 1.227259 20 (B1)--O -0.371717 1.044502 21 (A1)--O -0.347412 1.431289 22 (B2)--O -0.330150 1.390570 23 (B1)--O -0.298691 1.231211 24 (A2)--O -0.236865 1.117581 25 (B1)--O -0.188207 1.419033 26 (A2)--V 0.013912 1.347593 27 (B1)--V 0.032474 1.499355 28 (A1)--V 0.080160 1.106057 29 (A1)--V 0.105793 1.010778 30 (B2)--V 0.122967 0.978690 31 (A1)--V 0.166496 1.074063 32 (B2)--V 0.169241 1.027310 33 (B1)--V 0.181056 1.713314 34 (B2)--V 0.197114 1.262319 35 (A1)--V 0.198427 1.159515 36 (A1)--V 0.271200 1.938591 37 (B2)--V 0.316275 1.505318 38 (A1)--V 0.329675 1.585150 39 (B2)--V 0.351029 1.739624 40 (A1)--V 0.365508 1.872947 41 (B2)--V 0.479187 1.486611 42 (B1)--V 0.536552 2.010775 43 (A1)--V 0.539278 2.394190 44 (A1)--V 0.558866 1.658566 45 (B2)--V 0.575405 2.081427 46 (A1)--V 0.597564 2.454135 47 (B1)--V 0.609485 2.158393 48 (A2)--V 0.610817 2.039247 49 (A1)--V 0.611247 2.102057 50 (B2)--V 0.624212 2.425730 51 (A1)--V 0.630099 1.956171 52 (B2)--V 0.639488 1.961540 53 (A2)--V 0.675254 2.207884 54 (B1)--V 0.683228 2.273535 55 (A1)--V 0.684759 2.439489 56 (B1)--V 0.759184 2.546052 57 (B1)--V 0.779836 2.258672 58 (A1)--V 0.844507 2.874633 59 (B2)--V 0.845369 2.799524 60 (A1)--V 0.859623 2.637018 61 (B2)--V 0.870141 2.661708 62 (B2)--V 0.885973 3.101399 63 (A1)--V 0.898913 2.962314 64 (A1)--V 0.934454 2.609182 65 (B2)--V 0.958384 2.701737 66 (A1)--V 0.988843 2.574233 67 (B2)--V 1.005722 2.544084 68 (A1)--V 1.035719 2.325944 69 (B2)--V 1.107769 2.202992 70 (A1)--V 1.118413 2.187337 71 (B2)--V 1.187309 2.485666 72 (A1)--V 1.190825 2.372264 73 (A2)--V 1.263946 2.390054 74 (B1)--V 1.343919 2.498533 75 (A1)--V 1.345380 2.461856 76 (B2)--V 1.439628 2.526926 77 (B1)--V 1.454228 2.602010 78 (A2)--V 1.481470 2.638829 79 (B1)--V 1.506281 2.669802 80 (A1)--V 1.524819 2.616895 81 (A2)--V 1.528801 2.691582 82 (B2)--V 1.588941 2.722879 83 (A2)--V 1.669483 2.826650 84 (A1)--V 1.779763 2.952057 85 (B2)--V 1.791177 3.181192 86 (A1)--V 1.854649 3.239847 87 (A1)--V 1.897239 3.106794 88 (B1)--V 1.965664 3.129673 89 (A1)--V 1.968998 3.476232 90 (B2)--V 1.987399 3.494273 91 (B2)--V 2.033993 3.612302 92 (A1)--V 2.069013 3.658097 93 (A1)--V 2.112458 3.465896 94 (A2)--V 2.158076 3.333579 95 (B2)--V 2.182505 3.540081 96 (A1)--V 2.254938 3.641756 97 (B1)--V 2.255308 3.442598 98 (A2)--V 2.312943 3.558156 99 (B1)--V 2.327623 3.565392 100 (B2)--V 2.390770 3.952867 101 (B1)--V 2.469335 3.723185 102 (A1)--V 2.499190 3.978091 103 (B2)--V 2.600150 4.058577 104 (A1)--V 2.605303 4.276984 105 (A2)--V 2.667072 3.929732 106 (A1)--V 2.731046 4.436336 107 (A1)--V 2.747363 4.441541 108 (B2)--V 2.754748 4.546265 109 (B2)--V 2.861743 4.631941 110 (A1)--V 2.891002 4.603216 111 (B2)--V 3.130182 4.983131 112 (A1)--V 3.423389 5.237539 113 (A1)--V 3.835172 10.130248 114 (A1)--V 4.098212 10.179400 115 (B2)--V 4.130024 10.194528 116 (A1)--V 4.143186 10.195736 117 (B2)--V 4.341546 10.143761 118 (A1)--V 4.376640 10.134571 119 (A1)--V 4.706696 10.429724 Total kinetic energy from orbitals= 2.847718330554D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Aniline Storage needed: 43204 in NPA, 57212 in NBO ( 104856508 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.02968 2 C 1 S Val( 2S) 0.95742 -0.15008 3 C 1 S Ryd( 3S) 0.00057 1.30189 4 C 1 S Ryd( 4S) 0.00003 3.93825 5 C 1 px Val( 2p) 0.98653 -0.08408 6 C 1 px Ryd( 3p) 0.00050 0.63665 7 C 1 py Val( 2p) 1.16585 -0.03247 8 C 1 py Ryd( 3p) 0.00519 1.04714 9 C 1 pz Val( 2p) 1.09299 -0.02087 10 C 1 pz Ryd( 3p) 0.00461 0.80921 11 C 1 dxy Ryd( 3d) 0.00037 1.84870 12 C 1 dxz Ryd( 3d) 0.00063 1.93005 13 C 1 dyz Ryd( 3d) 0.00079 2.39725 14 C 1 dx2y2 Ryd( 3d) 0.00058 2.26957 15 C 1 dz2 Ryd( 3d) 0.00055 2.43134 16 C 2 S Cor( 1S) 1.99903 -10.02549 17 C 2 S Val( 2S) 0.94935 -0.14806 18 C 2 S Ryd( 3S) 0.00057 1.27225 19 C 2 S Ryd( 4S) 0.00004 3.99310 20 C 2 px Val( 2p) 1.08635 -0.09121 21 C 2 px Ryd( 3p) 0.00082 0.63894 22 C 2 py Val( 2p) 1.14204 -0.03364 23 C 2 py Ryd( 3p) 0.00420 1.04646 24 C 2 pz Val( 2p) 1.10290 -0.03049 25 C 2 pz Ryd( 3p) 0.00414 0.84502 26 C 2 dxy Ryd( 3d) 0.00033 1.85882 27 C 2 dxz Ryd( 3d) 0.00044 1.92630 28 C 2 dyz Ryd( 3d) 0.00084 2.40129 29 C 2 dx2y2 Ryd( 3d) 0.00055 2.30458 30 C 2 dz2 Ryd( 3d) 0.00045 2.45168 31 C 3 S Cor( 1S) 1.99898 -10.07742 32 C 3 S Val( 2S) 0.83935 -0.11537 33 C 3 S Ryd( 3S) 0.00118 1.02484 34 C 3 S Ryd( 4S) 0.00009 4.09289 35 C 3 px Val( 2p) 0.96197 -0.08789 36 C 3 px Ryd( 3p) 0.00046 0.67741 37 C 3 py Val( 2p) 1.10224 -0.03685 38 C 3 py Ryd( 3p) 0.00594 1.02716 39 C 3 pz Val( 2p) 0.90366 -0.00946 40 C 3 pz Ryd( 3p) 0.00598 1.01727 41 C 3 dxy Ryd( 3d) 0.00060 1.92523 42 C 3 dxz Ryd( 3d) 0.00191 1.94410 43 C 3 dyz Ryd( 3d) 0.00077 2.49235 44 C 3 dx2y2 Ryd( 3d) 0.00042 2.36193 45 C 3 dz2 Ryd( 3d) 0.00112 2.41023 46 C 4 S Cor( 1S) 1.99903 -10.02549 47 C 4 S Val( 2S) 0.94935 -0.14806 48 C 4 S Ryd( 3S) 0.00057 1.27225 49 C 4 S Ryd( 4S) 0.00004 3.99310 50 C 4 px Val( 2p) 1.08635 -0.09121 51 C 4 px Ryd( 3p) 0.00082 0.63894 52 C 4 py Val( 2p) 1.14204 -0.03364 53 C 4 py Ryd( 3p) 0.00420 1.04646 54 C 4 pz Val( 2p) 1.10290 -0.03049 55 C 4 pz Ryd( 3p) 0.00414 0.84502 56 C 4 dxy Ryd( 3d) 0.00033 1.85882 57 C 4 dxz Ryd( 3d) 0.00044 1.92630 58 C 4 dyz Ryd( 3d) 0.00084 2.40129 59 C 4 dx2y2 Ryd( 3d) 0.00055 2.30458 60 C 4 dz2 Ryd( 3d) 0.00045 2.45168 61 C 5 S Cor( 1S) 1.99911 -10.02968 62 C 5 S Val( 2S) 0.95742 -0.15008 63 C 5 S Ryd( 3S) 0.00057 1.30189 64 C 5 S Ryd( 4S) 0.00003 3.93825 65 C 5 px Val( 2p) 0.98653 -0.08408 66 C 5 px Ryd( 3p) 0.00050 0.63665 67 C 5 py Val( 2p) 1.16585 -0.03247 68 C 5 py Ryd( 3p) 0.00519 1.04714 69 C 5 pz Val( 2p) 1.09299 -0.02087 70 C 5 pz Ryd( 3p) 0.00461 0.80921 71 C 5 dxy Ryd( 3d) 0.00037 1.84870 72 C 5 dxz Ryd( 3d) 0.00063 1.93005 73 C 5 dyz Ryd( 3d) 0.00079 2.39725 74 C 5 dx2y2 Ryd( 3d) 0.00058 2.26957 75 C 5 dz2 Ryd( 3d) 0.00055 2.43134 76 C 6 S Cor( 1S) 1.99909 -10.01957 77 C 6 S Val( 2S) 0.95602 -0.14477 78 C 6 S Ryd( 3S) 0.00051 1.29932 79 C 6 S Ryd( 4S) 0.00003 3.95244 80 C 6 px Val( 2p) 1.06172 -0.08223 81 C 6 px Ryd( 3p) 0.00120 0.64176 82 C 6 py Val( 2p) 1.05860 -0.01421 83 C 6 py Ryd( 3p) 0.00458 0.70443 84 C 6 pz Val( 2p) 1.19406 -0.03212 85 C 6 pz Ryd( 3p) 0.00486 1.14484 86 C 6 dxy Ryd( 3d) 0.00047 1.96663 87 C 6 dxz Ryd( 3d) 0.00032 1.82473 88 C 6 dyz Ryd( 3d) 0.00062 2.42067 89 C 6 dx2y2 Ryd( 3d) 0.00038 2.41507 90 C 6 dz2 Ryd( 3d) 0.00089 2.27932 91 H 7 S Val( 1S) 0.76709 0.11000 92 H 7 S Ryd( 2S) 0.00081 0.58004 93 H 8 S Val( 1S) 0.76635 0.10514 94 H 8 S Ryd( 2S) 0.00088 0.57889 95 H 9 S Val( 1S) 0.77389 0.09160 96 H 9 S Ryd( 2S) 0.00108 0.58338 97 N 10 S Cor( 1S) 1.99948 -14.18605 98 N 10 S Val( 2S) 1.29317 -0.52450 99 N 10 S Ryd( 3S) 0.00005 1.40556 100 N 10 S Ryd( 4S) 0.00001 3.73919 101 N 10 px Val( 2p) 1.81564 -0.23901 102 N 10 px Ryd( 3p) 0.00345 0.73077 103 N 10 py Val( 2p) 1.40617 -0.20577 104 N 10 py Ryd( 3p) 0.00164 1.32564 105 N 10 pz Val( 2p) 1.31225 -0.20013 106 N 10 pz Ryd( 3p) 0.00219 0.79478 107 N 10 dxy Ryd( 3d) 0.00002 1.66452 108 N 10 dxz Ryd( 3d) 0.00030 1.89614 109 N 10 dyz Ryd( 3d) 0.00078 2.38098 110 N 10 dx2y2 Ryd( 3d) 0.00079 2.13810 111 N 10 dz2 Ryd( 3d) 0.00040 2.46325 112 H 11 S Val( 1S) 0.59264 0.14466 113 H 11 S Ryd( 2S) 0.00125 0.55966 114 H 12 S Val( 1S) 0.59264 0.14466 115 H 12 S Ryd( 2S) 0.00125 0.55966 116 H 13 S Val( 1S) 0.77389 0.09160 117 H 13 S Ryd( 2S) 0.00108 0.58338 118 H 14 S Val( 1S) 0.76635 0.10514 119 H 14 S Ryd( 2S) 0.00088 0.57889 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.21572 1.99911 4.20279 0.01383 6.21572 C 2 -0.29206 1.99903 4.28063 0.01239 6.29206 C 3 0.17531 1.99898 3.80722 0.01848 5.82469 C 4 -0.29206 1.99903 4.28063 0.01239 6.29206 C 5 -0.21572 1.99911 4.20279 0.01383 6.21572 C 6 -0.28334 1.99909 4.27040 0.01385 6.28334 H 7 0.23210 0.00000 0.76709 0.00081 0.76790 H 8 0.23277 0.00000 0.76635 0.00088 0.76723 H 9 0.22502 0.00000 0.77389 0.00108 0.77498 N 10 -0.83634 1.99948 5.82723 0.00962 7.83634 H 11 0.40611 0.00000 0.59264 0.00125 0.59389 H 12 0.40611 0.00000 0.59264 0.00125 0.59389 H 13 0.22502 0.00000 0.77389 0.00108 0.77498 H 14 0.23277 0.00000 0.76635 0.00088 0.76723 ======================================================================= * Total * 0.00000 13.99383 35.90455 0.10163 50.00000 Natural Population -------------------------------------------------------- Core 13.99383 ( 99.9559% of 14) Valence 35.90455 ( 99.7349% of 36) Natural Minimal Basis 49.89837 ( 99.7967% of 50) Natural Rydberg Basis 0.10163 ( 0.2033% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.33)3p( 0.01) C 3 [core]2S( 0.84)2p( 2.97)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.33)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.31)3p( 0.01) H 7 1S( 0.77) H 8 1S( 0.77) H 9 1S( 0.77) N 10 [core]2S( 1.29)2p( 4.53)3p( 0.01) H 11 1S( 0.59) H 12 1S( 0.59) H 13 1S( 0.77) H 14 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 46.97525 3.02475 7 15 0 3 3 3 0.46 2(2) 1.90 46.97525 3.02475 7 15 0 3 3 3 0.46 3(1) 1.80 46.79809 3.20191 7 14 0 4 3 3 0.46 4(2) 1.80 46.79809 3.20191 7 14 0 4 3 3 0.46 5(1) 1.70 48.06615 1.93385 7 16 0 2 1 3 0.42 6(2) 1.70 48.06615 1.93385 7 16 0 2 1 3 0.42 7(1) 1.60 48.06615 1.93385 7 16 0 2 1 3 0.42 8(2) 1.60 48.59410 1.40590 7 17 0 1 0 3 0.46 9(3) 1.60 48.59410 1.40590 7 17 0 1 0 3 0.46 10(4) 1.60 48.06615 1.93385 7 16 0 2 1 3 0.42 11(5) 1.60 48.59410 1.40590 7 17 0 1 0 3 0.46 12(6) 1.60 48.59410 1.40590 7 17 0 1 0 3 0.46 13(7) 1.60 48.06615 1.93385 7 16 0 2 1 3 0.42 14(8) 1.60 48.59410 1.40590 7 17 0 1 0 3 0.46 15(9) 1.60 48.59410 1.40590 7 17 0 1 0 3 0.46 16(1) 1.50 48.59410 1.40590 7 17 0 1 0 3 0.46 17(2) 1.50 48.06615 1.93385 7 16 0 2 1 3 0.42 18(3) 1.50 48.59410 1.40590 7 17 0 1 0 3 0.46 19(4) 1.50 48.59410 1.40590 7 17 0 1 0 3 0.46 20(5) 1.50 48.06615 1.93385 7 16 0 2 1 3 0.42 21(6) 1.50 48.59410 1.40590 7 17 0 1 0 3 0.46 22(7) 1.50 48.59410 1.40590 7 17 0 1 0 3 0.46 23(8) 1.50 48.06615 1.93385 7 16 0 2 1 3 0.42 24(9) 1.50 48.59410 1.40590 7 17 0 1 0 3 0.46 25(1) 1.60 48.59410 1.40590 7 17 0 1 0 3 0.46 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 13.99384 ( 99.956% of 14) Valence Lewis 34.60026 ( 96.112% of 36) ================== ============================ Total Lewis 48.59410 ( 97.188% of 50) ----------------------------------------------------- Valence non-Lewis 1.33465 ( 2.669% of 50) Rydberg non-Lewis 0.07125 ( 0.142% of 50) ================== ============================ Total non-Lewis 1.40590 ( 2.812% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97863) BD ( 1) C 1 - C 2 ( 49.67%) 0.7048* C 1 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) 0.0000 -0.5938 0.0087 -0.0005 0.0000 0.0000 -0.0177 -0.0317 -0.8033 -0.0168 0.0000 0.0000 0.0020 0.0020 -0.0199 ( 50.33%) 0.7095* C 2 s( 36.32%)p 1.75( 63.65%)d 0.00( 0.04%) 0.0001 -0.6025 0.0107 0.0003 0.0000 0.0000 -0.0098 -0.0305 0.7970 0.0170 0.0000 0.0000 -0.0030 0.0017 -0.0186 2. (1.98018) BD ( 1) C 1 - C 6 ( 50.27%) 0.7090* C 1 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) -0.0000 0.5966 -0.0067 0.0009 0.0000 0.0000 -0.6792 0.0027 -0.4254 -0.0354 0.0000 0.0000 0.0130 -0.0143 -0.0023 ( 49.73%) 0.7052* C 6 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) -0.0000 0.5911 -0.0079 0.0004 0.0000 0.0000 0.7062 0.0323 0.3874 -0.0184 0.0000 0.0000 0.0154 -0.0128 0.0007 3. (1.68086) BD ( 2) C 1 - C 6 ( 47.12%) 0.6865* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0119 0.0000 0.0000 0.0000 0.0000 -0.0203 -0.0021 0.0000 0.0000 0.0000 ( 52.88%) 0.7272* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0085 0.0168 0.0000 0.0000 0.0000 4. (1.98208) BD ( 1) C 1 - H 14 ( 61.71%) 0.7855* C 1 s( 29.09%)p 2.44( 70.85%)d 0.00( 0.05%) -0.0003 0.5392 0.0126 -0.0012 0.0000 0.0000 0.7326 -0.0142 -0.4142 0.0066 0.0000 0.0000 -0.0168 -0.0161 -0.0030 ( 38.29%) 0.6188* H 14 s(100.00%) 1.0000 0.0012 5. (1.97338) BD ( 1) C 2 - C 3 ( 48.85%) 0.6989* C 2 s( 34.33%)p 1.91( 65.62%)d 0.00( 0.04%) 0.0001 0.5859 -0.0046 0.0024 0.0000 0.0000 -0.6834 0.0020 0.4341 0.0263 0.0000 0.0000 -0.0150 -0.0147 -0.0008 ( 51.15%) 0.7152* C 3 s( 35.68%)p 1.80( 64.29%)d 0.00( 0.03%) -0.0002 0.5972 0.0085 0.0009 0.0000 0.0000 0.7070 0.0021 -0.3776 0.0222 0.0000 0.0000 -0.0121 -0.0134 -0.0032 6. (1.63041) BD ( 2) C 2 - C 3 ( 55.15%) 0.7426* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0105 0.0000 0.0000 0.0000 0.0000 -0.0180 -0.0014 0.0000 0.0000 0.0000 ( 44.85%) 0.6697* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0145 0.0000 0.0000 0.0000 0.0000 0.0120 -0.0167 0.0000 0.0000 0.0000 7. (1.98136) BD ( 1) C 2 - H 13 ( 61.32%) 0.7831* C 2 s( 29.31%)p 2.41( 70.64%)d 0.00( 0.05%) -0.0003 0.5412 0.0125 -0.0017 0.0000 0.0000 0.7289 -0.0046 0.4182 -0.0137 0.0000 0.0000 0.0169 -0.0152 -0.0014 ( 38.68%) 0.6219* H 13 s(100.00%) 1.0000 0.0015 8. (1.97338) BD ( 1) C 3 - C 4 ( 51.15%) 0.7152* C 3 s( 35.68%)p 1.80( 64.29%)d 0.00( 0.03%) 0.0002 -0.5972 -0.0085 -0.0009 0.0000 0.0000 0.7070 0.0021 0.3776 -0.0222 0.0000 0.0000 -0.0121 0.0134 0.0032 ( 48.85%) 0.6989* C 4 s( 34.33%)p 1.91( 65.62%)d 0.00( 0.04%) -0.0001 -0.5859 0.0046 -0.0024 0.0000 0.0000 -0.6834 0.0020 -0.4341 -0.0263 0.0000 0.0000 -0.0150 0.0147 0.0008 9. (1.99262) BD ( 1) C 3 - N 10 ( 40.03%) 0.6327* C 3 s( 28.48%)p 2.51( 71.42%)d 0.00( 0.10%) -0.0001 0.5331 -0.0255 -0.0023 0.0000 0.0000 0.0000 0.0000 0.8444 0.0340 0.0000 0.0000 -0.0000 -0.0013 0.0311 ( 59.97%) 0.7744* N 10 s( 39.76%)p 1.51( 60.21%)d 0.00( 0.03%) 0.0001 0.6305 0.0028 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7759 -0.0094 0.0000 0.0000 0.0000 -0.0061 0.0174 10. (1.97863) BD ( 1) C 4 - C 5 ( 50.33%) 0.7095* C 4 s( 36.32%)p 1.75( 63.65%)d 0.00( 0.04%) -0.0001 0.6025 -0.0107 -0.0003 0.0000 0.0000 -0.0098 -0.0305 -0.7970 -0.0170 0.0000 0.0000 -0.0030 -0.0017 0.0186 ( 49.67%) 0.7048* C 5 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) -0.0000 0.5938 -0.0087 0.0005 0.0000 0.0000 -0.0177 -0.0317 0.8033 0.0168 0.0000 0.0000 0.0020 -0.0020 0.0199 11. (1.72089) BD ( 2) C 4 - C 5 ( 53.65%) 0.7325* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0103 -0.0155 0.0000 0.0000 0.0000 ( 46.35%) 0.6808* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0079 0.0199 0.0000 0.0000 0.0000 12. (1.98136) BD ( 1) C 4 - H 9 ( 61.32%) 0.7831* C 4 s( 29.31%)p 2.41( 70.64%)d 0.00( 0.05%) 0.0003 -0.5412 -0.0125 0.0017 0.0000 0.0000 0.7289 -0.0046 -0.4182 0.0137 0.0000 0.0000 0.0169 0.0152 0.0014 ( 38.68%) 0.6219* H 9 s(100.00%) -1.0000 -0.0015 13. (1.98018) BD ( 1) C 5 - C 6 ( 50.27%) 0.7090* C 5 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) -0.0000 0.5966 -0.0067 0.0009 0.0000 0.0000 0.6792 -0.0027 -0.4254 -0.0354 0.0000 0.0000 -0.0130 -0.0143 -0.0023 ( 49.73%) 0.7052* C 6 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) -0.0000 0.5911 -0.0079 0.0004 0.0000 0.0000 -0.7062 -0.0323 0.3874 -0.0184 0.0000 0.0000 -0.0154 -0.0128 0.0007 14. (1.98208) BD ( 1) C 5 - H 8 ( 61.71%) 0.7855* C 5 s( 29.09%)p 2.44( 70.85%)d 0.00( 0.05%) 0.0003 -0.5392 -0.0126 0.0012 0.0000 0.0000 0.7326 -0.0142 0.4142 -0.0066 0.0000 0.0000 -0.0168 0.0161 0.0030 ( 38.29%) 0.6188* H 8 s(100.00%) -1.0000 -0.0012 15. (1.98281) BD ( 1) C 6 - H 7 ( 61.69%) 0.7854* C 6 s( 30.08%)p 2.32( 69.87%)d 0.00( 0.05%) 0.0003 -0.5483 -0.0126 0.0006 0.0000 0.0000 -0.0000 -0.0000 0.8358 -0.0128 0.0000 0.0000 -0.0000 0.0010 -0.0226 ( 38.31%) 0.6190* H 7 s(100.00%) -1.0000 -0.0012 16. (1.99215) BD ( 1) N 10 - H 11 ( 70.50%) 0.8396* N 10 s( 30.07%)p 2.32( 69.89%)d 0.00( 0.04%) 0.0001 -0.5483 0.0015 0.0008 0.0000 0.0000 0.7070 0.0034 -0.4454 -0.0261 0.0000 0.0000 0.0137 0.0162 -0.0001 ( 29.50%) 0.5432* H 11 s(100.00%) -1.0000 0.0032 17. (1.99215) BD ( 1) N 10 - H 12 ( 70.50%) 0.8396* N 10 s( 30.07%)p 2.32( 69.89%)d 0.00( 0.04%) -0.0001 0.5483 -0.0015 -0.0008 0.0000 0.0000 0.7070 0.0034 0.4454 0.0261 0.0000 0.0000 0.0137 -0.0162 0.0001 ( 29.50%) 0.5432* H 12 s(100.00%) 1.0000 -0.0032 18. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 19. (1.99903) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 20. (1.99898) CR ( 1) C 3 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 21. (1.99903) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 22. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99909) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 24. (1.99948) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 25. (1.81712) LP ( 1) N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0000 26. (0.00485) RY*( 1) C 1 s( 0.46%)p99.99( 92.44%)d15.41( 7.10%) -0.0000 -0.0127 0.0638 0.0193 0.0000 0.0000 0.0267 0.8603 -0.0173 -0.4281 0.0000 0.0000 0.2272 0.0954 0.1013 27. (0.00296) RY*( 2) C 1 s( 0.24%)p99.99( 98.29%)d 6.12( 1.47%) -0.0000 -0.0005 0.0489 0.0028 -0.0000 -0.0000 0.0192 -0.4503 0.0345 -0.8824 -0.0000 -0.0000 -0.0401 0.0639 0.0947 28. (0.00088) RY*( 3) C 1 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 0.0000 0.0000 0.0000 0.0000 0.0109 -0.0912 0.0000 0.0000 0.0000 0.0000 0.5027 0.8596 0.0000 0.0000 0.0000 29. (0.00033) RY*( 4) C 1 s( 0.00%)p 1.00( 86.84%)d 0.15( 13.16%) 0.0000 0.0000 0.0000 0.0000 0.0063 0.9319 0.0000 0.0000 0.0000 0.0000 -0.2613 0.2516 0.0000 0.0000 0.0000 30. (0.00024) RY*( 5) C 1 s( 96.77%)p 0.00( 0.23%)d 0.03( 3.00%) 0.0000 0.0022 0.9785 0.1014 0.0000 0.0000 -0.0171 -0.0011 0.0107 0.0441 0.0000 0.0000 -0.1177 -0.0624 -0.1106 31. (0.00010) RY*( 6) C 1 s( 0.24%)p 6.31( 1.53%)d99.99( 98.23%) 32. (0.00005) RY*( 7) C 1 s( 53.19%)p 0.01( 0.35%)d 0.87( 46.46%) 33. (0.00001) RY*( 8) C 1 s( 5.03%)p 1.44( 7.23%)d17.44( 87.74%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 12.36%)d 7.09( 87.64%) 35. (0.00001) RY*(10) C 1 s( 44.11%)p 0.00( 0.02%)d 1.27( 55.88%) 36. (0.00430) RY*( 1) C 2 s( 0.02%)p99.99( 93.23%)d99.99( 6.74%) -0.0000 -0.0102 -0.0025 0.0109 0.0000 0.0000 0.0259 0.7458 0.0090 0.6127 0.0000 0.0000 -0.2293 0.0868 0.0856 37. (0.00259) RY*( 2) C 2 s( 0.12%)p99.99( 97.37%)d20.91( 2.51%) -0.0000 -0.0117 0.0284 0.0161 -0.0000 -0.0000 -0.0169 0.6171 0.0277 -0.7694 -0.0000 -0.0000 -0.1058 -0.0429 -0.1098 38. (0.00062) RY*( 3) C 2 s( 0.00%)p 1.00( 93.89%)d 0.07( 6.11%) 0.0000 0.0000 0.0000 0.0000 0.0059 0.9689 0.0000 0.0000 0.0000 0.0000 -0.2427 0.0469 0.0000 0.0000 0.0000 39. (0.00053) RY*( 4) C 2 s( 0.00%)p 1.00( 2.40%)d40.70( 97.60%) 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.1546 0.0000 0.0000 0.0000 0.0000 -0.4472 0.8809 0.0000 0.0000 0.0000 40. (0.00027) RY*( 5) C 2 s( 98.08%)p 0.00( 0.24%)d 0.02( 1.68%) 0.0000 0.0026 0.9821 0.1277 0.0000 0.0000 -0.0124 0.0064 -0.0138 0.0446 0.0000 0.0000 0.0929 -0.0199 -0.0880 41. (0.00008) RY*( 6) C 2 s( 6.99%)p 0.32( 2.25%)d12.98( 90.76%) 42. (0.00004) RY*( 7) C 2 s( 51.89%)p 0.02( 1.09%)d 0.91( 47.02%) 43. (0.00002) RY*( 8) C 2 s( 0.00%)p 1.00( 3.75%)d25.69( 96.25%) 44. (0.00002) RY*( 9) C 2 s( 2.14%)p 2.74( 5.86%)d42.93( 91.99%) 45. (0.00001) RY*(10) C 2 s( 40.79%)p 0.00( 0.04%)d 1.45( 59.17%) 46. (0.00628) RY*( 1) C 3 s( 0.00%)p 1.00( 94.42%)d 0.06( 5.58%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.9717 -0.0000 0.0000 0.0000 0.0000 0.2361 -0.0000 0.0000 47. (0.00450) RY*( 2) C 3 s( 2.56%)p35.24( 90.06%)d 2.89( 7.39%) -0.0000 -0.0406 0.1545 0.0066 0.0000 0.0000 0.0000 -0.0000 0.0011 0.9490 0.0000 0.0000 0.0000 -0.1066 -0.2500 48. (0.00213) RY*( 3) C 3 s( 0.00%)p 1.00( 4.10%)d23.41( 95.90%) 0.0000 0.0000 0.0000 0.0000 0.0204 0.2014 0.0000 0.0000 0.0000 0.0000 -0.0997 0.9742 0.0000 0.0000 0.0000 49. (0.00073) RY*( 4) C 3 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0567 0.0000 0.0000 0.0000 0.0000 0.9943 0.0903 0.0000 0.0000 0.0000 50. (0.00055) RY*( 5) C 3 s( 82.25%)p 0.07( 5.91%)d 0.14( 11.83%) -0.0000 0.0164 0.8872 -0.1876 0.0000 0.0000 -0.0000 -0.0000 0.0376 -0.2402 0.0000 0.0000 0.0000 -0.0960 -0.3303 51. (0.00020) RY*( 6) C 3 s( 0.00%)p 1.00( 95.61%)d 0.05( 4.39%) 0.0000 0.0000 0.0000 0.0000 0.0112 0.9778 0.0000 0.0000 0.0000 0.0000 -0.0370 -0.2061 0.0000 0.0000 0.0000 52. (0.00015) RY*( 7) C 3 s( 0.00%)p 1.00( 5.60%)d16.84( 94.40%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0173 -0.2361 -0.0000 -0.0000 0.0000 0.0000 0.9716 -0.0000 0.0000 53. (0.00014) RY*( 8) C 3 s( 32.15%)p 0.08( 2.42%)d 2.04( 65.43%) 0.0000 -0.0061 0.4195 0.3813 0.0000 0.0000 -0.0000 -0.0000 -0.0123 0.1552 0.0000 0.0000 0.0000 0.4683 0.6596 54. (0.00007) RY*( 9) C 3 s( 62.74%)p 0.02( 1.43%)d 0.57( 35.84%) 55. (0.00001) RY*(10) C 3 s( 20.47%)p 0.01( 0.15%)d 3.88( 79.38%) 56. (0.00430) RY*( 1) C 4 s( 0.02%)p99.99( 93.23%)d99.99( 6.74%) 0.0000 -0.0102 -0.0025 0.0109 -0.0000 -0.0000 -0.0259 -0.7458 0.0090 0.6127 -0.0000 -0.0000 0.2293 0.0868 0.0856 57. (0.00259) RY*( 2) C 4 s( 0.12%)p99.99( 97.37%)d20.91( 2.51%) -0.0000 -0.0117 0.0284 0.0161 -0.0000 -0.0000 0.0169 -0.6171 0.0277 -0.7694 -0.0000 -0.0000 0.1058 -0.0429 -0.1098 58. (0.00065) RY*( 3) C 4 s( 0.00%)p 1.00( 78.04%)d 0.28( 21.96%) 0.0000 0.0000 0.0000 0.0000 0.0027 0.8834 0.0000 0.0000 0.0000 0.0000 -0.0584 -0.4650 0.0000 0.0000 0.0000 59. (0.00049) RY*( 4) C 4 s( 0.00%)p 1.00( 18.22%)d 4.49( 81.78%) 0.0000 0.0000 0.0000 0.0000 0.0108 0.4267 0.0000 0.0000 0.0000 0.0000 0.5106 0.7464 0.0000 0.0000 0.0000 60. (0.00027) RY*( 5) C 4 s( 98.08%)p 0.00( 0.24%)d 0.02( 1.68%) -0.0000 0.0026 0.9821 0.1277 0.0000 0.0000 0.0124 -0.0064 -0.0138 0.0446 0.0000 0.0000 -0.0929 -0.0199 -0.0880 61. (0.00008) RY*( 6) C 4 s( 6.99%)p 0.32( 2.25%)d12.98( 90.76%) 62. (0.00004) RY*( 7) C 4 s( 51.89%)p 0.02( 1.09%)d 0.91( 47.02%) 63. (0.00002) RY*( 8) C 4 s( 0.00%)p 1.00( 3.78%)d25.43( 96.22%) 64. (0.00002) RY*( 9) C 4 s( 2.14%)p 2.74( 5.86%)d42.93( 91.99%) 65. (0.00001) RY*(10) C 4 s( 40.79%)p 0.00( 0.04%)d 1.45( 59.17%) 66. (0.00485) RY*( 1) C 5 s( 0.46%)p99.99( 92.44%)d15.41( 7.10%) -0.0000 -0.0127 0.0638 0.0193 -0.0000 -0.0000 -0.0267 -0.8603 -0.0173 -0.4281 -0.0000 -0.0000 -0.2272 0.0954 0.1013 67. (0.00296) RY*( 2) C 5 s( 0.24%)p99.99( 98.29%)d 6.12( 1.47%) -0.0000 -0.0005 0.0489 0.0028 -0.0000 -0.0000 -0.0192 0.4503 0.0345 -0.8824 -0.0000 -0.0000 0.0401 0.0639 0.0947 68. (0.00087) RY*( 3) C 5 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0163 0.0000 0.0000 0.0000 0.0000 -0.4691 0.8829 0.0000 0.0000 0.0000 69. (0.00034) RY*( 4) C 5 s( 0.00%)p 1.00( 87.77%)d 0.14( 12.23%) 0.0000 0.0000 0.0000 0.0000 0.0062 0.9368 0.0000 0.0000 0.0000 0.0000 0.3157 0.1506 0.0000 0.0000 0.0000 70. (0.00024) RY*( 5) C 5 s( 96.77%)p 0.00( 0.23%)d 0.03( 3.00%) 0.0000 0.0022 0.9785 0.1014 0.0000 0.0000 0.0171 0.0011 0.0107 0.0441 0.0000 0.0000 0.1177 -0.0624 -0.1106 71. (0.00010) RY*( 6) C 5 s( 0.24%)p 6.31( 1.53%)d99.99( 98.23%) 72. (0.00005) RY*( 7) C 5 s( 53.19%)p 0.01( 0.35%)d 0.87( 46.46%) 73. (0.00001) RY*( 8) C 5 s( 5.03%)p 1.44( 7.23%)d17.44( 87.74%) 74. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 12.23%)d 7.17( 87.77%) 75. (0.00001) RY*(10) C 5 s( 44.11%)p 0.00( 0.02%)d 1.27( 55.88%) 76. (0.00459) RY*( 1) C 6 s( 0.33%)p99.99( 92.07%)d23.38( 7.61%) 0.0000 -0.0124 0.0532 0.0165 -0.0000 -0.0000 -0.0000 0.0000 -0.0287 -0.9591 -0.0000 -0.0000 -0.0000 -0.1118 -0.2522 77. (0.00269) RY*( 2) C 6 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0427 0.9918 -0.0000 0.0000 0.0000 0.0000 -0.1202 0.0000 0.0000 78. (0.00085) RY*( 3) C 6 s( 0.00%)p 1.00( 90.66%)d 0.10( 9.34%) 0.0000 0.0000 0.0000 0.0000 0.0092 0.9521 0.0000 0.0000 0.0000 0.0000 0.1462 0.2684 0.0000 0.0000 0.0000 79. (0.00054) RY*( 4) C 6 s( 0.00%)p 1.00( 1.99%)d49.32( 98.01%) 0.0000 0.0000 0.0000 0.0000 -0.0099 -0.1406 0.0000 0.0000 0.0000 0.0000 0.9892 -0.0396 0.0000 0.0000 0.0000 80. (0.00019) RY*( 5) C 6 s( 97.07%)p 0.00( 0.05%)d 0.03( 2.88%) -0.0000 0.0023 0.9831 0.0641 0.0000 0.0000 0.0000 0.0000 0.0199 0.0075 0.0000 0.0000 -0.0000 0.1035 0.1347 81. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.49%)d66.04( 98.51%) 82. (0.00005) RY*( 7) C 6 s( 50.31%)p 0.01( 0.26%)d 0.98( 49.43%) 83. (0.00001) RY*( 8) C 6 s( 2.30%)p 2.94( 6.75%)d39.60( 90.95%) 84. (0.00000) RY*( 9) C 6 s( 50.03%)p 0.02( 0.93%)d 0.98( 49.04%) 85. (0.00000) RY*(10) C 6 s( 0.00%)p 1.00( 7.39%)d12.53( 92.61%) 86. (0.00081) RY*( 1) H 7 s(100.00%) -0.0012 1.0000 87. (0.00088) RY*( 1) H 8 s(100.00%) -0.0012 1.0000 88. (0.00109) RY*( 1) H 9 s(100.00%) -0.0015 1.0000 89. (0.00227) RY*( 1) N 10 s( 0.00%)p 1.00( 89.52%)d 0.12( 10.48%) 0.0000 0.0000 0.0000 0.0000 0.0246 0.9458 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3237 0.0000 0.0000 0.0000 90. (0.00186) RY*( 2) N 10 s( 0.00%)p 1.00( 85.11%)d 0.17( 14.89%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0030 0.9226 0.0000 0.0000 0.0000 0.0000 -0.3858 -0.0000 0.0000 91. (0.00020) RY*( 3) N 10 s( 14.04%)p 6.00( 84.30%)d 0.12( 1.66%) -0.0000 -0.0231 0.3437 -0.1475 0.0000 0.0000 -0.0000 -0.0000 -0.0259 0.9178 0.0000 0.0000 -0.0000 -0.0371 0.1235 92. (0.00002) RY*( 4) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 93. (0.00001) RY*( 5) N 10 s( 86.10%)p 0.16( 13.67%)d 0.00( 0.23%) 94. (0.00002) RY*( 6) N 10 s( 2.31%)p 0.04( 0.09%)d42.27( 97.60%) 95. (0.00002) RY*( 7) N 10 s( 1.74%)p 1.08( 1.88%)d55.53( 96.38%) 96. (0.00001) RY*( 8) N 10 s( 0.00%)p 1.00( 14.92%)d 5.70( 85.08%) 97. (0.00000) RY*( 9) N 10 s( 95.92%)p 0.00( 0.04%)d 0.04( 4.04%) 98. (0.00000) RY*(10) N 10 s( 0.00%)p 1.00( 10.48%)d 8.54( 89.52%) 99. (0.00126) RY*( 1) H 11 s(100.00%) 0.0032 1.0000 100. (0.00126) RY*( 1) H 12 s(100.00%) 0.0032 1.0000 101. (0.00109) RY*( 1) H 13 s(100.00%) -0.0015 1.0000 102. (0.00088) RY*( 1) H 14 s(100.00%) -0.0012 1.0000 103. (0.01349) BD*( 1) C 1 - C 2 ( 50.33%) 0.7095* C 1 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) 0.0000 -0.5938 0.0087 -0.0005 0.0000 0.0000 -0.0177 -0.0317 -0.8033 -0.0168 0.0000 0.0000 0.0020 0.0020 -0.0199 ( 49.67%) -0.7048* C 2 s( 36.32%)p 1.75( 63.65%)d 0.00( 0.04%) 0.0001 -0.6025 0.0107 0.0003 0.0000 0.0000 -0.0098 -0.0305 0.7970 0.0170 0.0000 0.0000 -0.0030 0.0017 -0.0186 104. (0.01556) BD*( 1) C 1 - C 6 ( 49.73%) 0.7052* C 1 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) 0.0000 -0.5966 0.0067 -0.0009 -0.0000 -0.0000 0.6792 -0.0027 0.4254 0.0354 -0.0000 -0.0000 -0.0130 0.0143 0.0023 ( 50.27%) -0.7090* C 6 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) 0.0000 -0.5911 0.0079 -0.0004 -0.0000 -0.0000 -0.7062 -0.0323 -0.3874 0.0184 -0.0000 -0.0000 -0.0154 0.0128 -0.0007 105. (0.36828) BD*( 2) C 1 - C 6 ( 52.88%) 0.7272* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0119 0.0000 0.0000 0.0000 0.0000 -0.0203 -0.0021 0.0000 0.0000 0.0000 ( 47.12%) -0.6865* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0085 0.0168 0.0000 0.0000 0.0000 106. (0.01191) BD*( 1) C 1 - H 14 ( 38.29%) 0.6188* C 1 s( 29.09%)p 2.44( 70.85%)d 0.00( 0.05%) 0.0003 -0.5392 -0.0126 0.0012 -0.0000 -0.0000 -0.7326 0.0142 0.4142 -0.0066 -0.0000 -0.0000 0.0168 0.0161 0.0030 ( 61.71%) -0.7855* H 14 s(100.00%) -1.0000 -0.0012 107. (0.02231) BD*( 1) C 2 - C 3 ( 51.15%) 0.7152* C 2 s( 34.33%)p 1.91( 65.62%)d 0.00( 0.04%) 0.0001 0.5859 -0.0046 0.0024 0.0000 0.0000 -0.6834 0.0020 0.4341 0.0263 0.0000 0.0000 -0.0150 -0.0147 -0.0008 ( 48.85%) -0.6989* C 3 s( 35.68%)p 1.80( 64.29%)d 0.00( 0.03%) -0.0002 0.5972 0.0085 0.0009 0.0000 0.0000 0.7070 0.0021 -0.3776 0.0222 0.0000 0.0000 -0.0121 -0.0134 -0.0032 108. (0.41825) BD*( 2) C 2 - C 3 ( 44.85%) 0.6697* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0105 -0.0000 -0.0000 -0.0000 -0.0000 0.0180 0.0014 -0.0000 -0.0000 -0.0000 ( 55.15%) -0.7426* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0145 -0.0000 -0.0000 -0.0000 -0.0000 -0.0120 0.0167 -0.0000 -0.0000 -0.0000 109. (0.01228) BD*( 1) C 2 - H 13 ( 38.68%) 0.6219* C 2 s( 29.31%)p 2.41( 70.64%)d 0.00( 0.05%) 0.0003 -0.5412 -0.0125 0.0017 -0.0000 -0.0000 -0.7289 0.0046 -0.4182 0.0137 -0.0000 -0.0000 -0.0169 0.0152 0.0014 ( 61.32%) -0.7831* H 13 s(100.00%) -1.0000 -0.0015 110. (0.02231) BD*( 1) C 3 - C 4 ( 48.85%) 0.6989* C 3 s( 35.68%)p 1.80( 64.29%)d 0.00( 0.03%) -0.0002 0.5972 0.0085 0.0009 -0.0000 -0.0000 -0.7070 -0.0021 -0.3776 0.0222 -0.0000 -0.0000 0.0121 -0.0134 -0.0032 ( 51.15%) -0.7152* C 4 s( 34.33%)p 1.91( 65.62%)d 0.00( 0.04%) 0.0001 0.5859 -0.0046 0.0024 -0.0000 -0.0000 0.6834 -0.0020 0.4341 0.0263 -0.0000 -0.0000 0.0150 -0.0147 -0.0008 111. (0.01837) BD*( 1) C 3 - N 10 ( 59.97%) 0.7744* C 3 s( 28.48%)p 2.51( 71.42%)d 0.00( 0.10%) -0.0001 0.5331 -0.0255 -0.0023 0.0000 0.0000 0.0000 0.0000 0.8444 0.0340 0.0000 0.0000 -0.0000 -0.0013 0.0311 ( 40.03%) -0.6327* N 10 s( 39.76%)p 1.51( 60.21%)d 0.00( 0.03%) 0.0001 0.6305 0.0028 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7759 -0.0094 0.0000 0.0000 0.0000 -0.0061 0.0174 112. (0.01349) BD*( 1) C 4 - C 5 ( 49.67%) 0.7048* C 4 s( 36.32%)p 1.75( 63.65%)d 0.00( 0.04%) 0.0001 -0.6025 0.0107 0.0003 -0.0000 -0.0000 0.0098 0.0305 0.7970 0.0170 -0.0000 -0.0000 0.0030 0.0017 -0.0186 ( 50.33%) -0.7095* C 5 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) 0.0000 -0.5938 0.0087 -0.0005 -0.0000 -0.0000 0.0177 0.0317 -0.8033 -0.0168 -0.0000 -0.0000 -0.0020 0.0020 -0.0199 113. (0.35271) BD*( 2) C 4 - C 5 ( 46.35%) 0.6808* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0106 -0.0000 -0.0000 -0.0000 -0.0000 -0.0103 0.0155 -0.0000 -0.0000 -0.0000 ( 53.65%) -0.7325* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0125 -0.0000 -0.0000 -0.0000 -0.0000 -0.0079 -0.0199 -0.0000 -0.0000 -0.0000 114. (0.01228) BD*( 1) C 4 - H 9 ( 38.68%) 0.6219* C 4 s( 29.31%)p 2.41( 70.64%)d 0.00( 0.05%) -0.0003 0.5412 0.0125 -0.0017 -0.0000 -0.0000 -0.7289 0.0046 0.4182 -0.0137 -0.0000 -0.0000 -0.0169 -0.0152 -0.0014 ( 61.32%) -0.7831* H 9 s(100.00%) 1.0000 0.0015 115. (0.01556) BD*( 1) C 5 - C 6 ( 49.73%) 0.7052* C 5 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) 0.0000 -0.5966 0.0067 -0.0009 -0.0000 -0.0000 -0.6792 0.0027 0.4254 0.0354 -0.0000 -0.0000 0.0130 0.0143 0.0023 ( 50.27%) -0.7090* C 6 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) 0.0000 -0.5911 0.0079 -0.0004 -0.0000 -0.0000 0.7062 0.0323 -0.3874 0.0184 -0.0000 -0.0000 0.0154 0.0128 -0.0007 116. (0.01191) BD*( 1) C 5 - H 8 ( 38.29%) 0.6188* C 5 s( 29.09%)p 2.44( 70.85%)d 0.00( 0.05%) -0.0003 0.5392 0.0126 -0.0012 -0.0000 -0.0000 -0.7326 0.0142 -0.4142 0.0066 -0.0000 -0.0000 0.0168 -0.0161 -0.0030 ( 61.71%) -0.7855* H 8 s(100.00%) 1.0000 0.0012 117. (0.01207) BD*( 1) C 6 - H 7 ( 38.31%) 0.6190* C 6 s( 30.08%)p 2.32( 69.87%)d 0.00( 0.05%) -0.0003 0.5483 0.0126 -0.0006 -0.0000 -0.0000 0.0000 0.0000 -0.8358 0.0128 -0.0000 -0.0000 0.0000 -0.0010 0.0226 ( 61.69%) -0.7854* H 7 s(100.00%) 1.0000 0.0012 118. (0.00694) BD*( 1) N 10 - H 11 ( 29.50%) 0.5432* N 10 s( 30.07%)p 2.32( 69.89%)d 0.00( 0.04%) -0.0001 0.5483 -0.0015 -0.0008 -0.0000 -0.0000 -0.7070 -0.0034 0.4454 0.0261 -0.0000 -0.0000 -0.0137 -0.0162 0.0001 ( 70.50%) -0.8396* H 11 s(100.00%) 1.0000 -0.0032 119. (0.00694) BD*( 1) N 10 - H 12 ( 29.50%) 0.5432* N 10 s( 30.07%)p 2.32( 69.89%)d 0.00( 0.04%) 0.0001 -0.5483 0.0015 0.0008 -0.0000 -0.0000 -0.7070 -0.0034 -0.4454 -0.0261 -0.0000 -0.0000 -0.0137 0.0162 -0.0001 ( 70.50%) -0.8396* H 12 s(100.00%) -1.0000 0.0032 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 0.3 90.0 3.5 90.0 3.1 177.2 90.0 3.2 2. BD ( 1) C 1 - C 6 120.6 270.0 124.3 270.0 3.6 63.4 90.0 4.1 3. BD ( 2) C 1 - C 6 120.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 59.2 270.0 56.0 270.0 3.3 116.6 90.0 4.2 6. BD ( 2) C 2 - C 3 59.2 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 120.8 270.0 116.6 270.0 4.2 56.0 90.0 3.3 10. BD ( 1) C 4 - C 5 179.7 90.0 177.2 270.0 3.2 3.5 270.0 3.1 11. BD ( 2) C 4 - C 5 179.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) C 5 - C 6 120.6 90.0 124.3 90.0 3.6 63.4 270.0 4.1 16. BD ( 1) N 10 - H 11 58.9 270.0 56.4 270.0 2.5 -- -- -- 17. BD ( 1) N 10 - H 12 58.9 90.0 56.4 90.0 2.5 -- -- -- 25. LP ( 1) N 10 -- -- 90.0 0.0 -- -- -- -- 105. BD*( 2) C 1 - C 6 120.6 270.0 90.0 0.0 90.0 90.0 0.0 90.0 108. BD*( 2) C 2 - C 3 59.2 270.0 90.0 0.0 90.0 90.0 0.0 90.0 113. BD*( 2) C 4 - C 5 179.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 46. RY*( 1) C 3 1.90 1.80 0.052 1. BD ( 1) C 1 - C 2 / 47. RY*( 2) C 3 0.65 1.86 0.031 1. BD ( 1) C 1 - C 2 / 76. RY*( 1) C 6 0.67 1.97 0.032 1. BD ( 1) C 1 - C 2 / 77. RY*( 2) C 6 1.36 1.39 0.039 1. BD ( 1) C 1 - C 2 /104. BD*( 1) C 1 - C 6 2.68 1.28 0.052 1. BD ( 1) C 1 - C 2 /106. BD*( 1) C 1 - H 14 1.07 1.16 0.032 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 2 - C 3 2.84 1.25 0.053 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 2 - H 13 1.38 1.15 0.036 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 3 - N 10 3.80 1.16 0.059 1. BD ( 1) C 1 - C 2 /117. BD*( 1) C 6 - H 7 2.29 1.17 0.046 2. BD ( 1) C 1 - C 6 / 36. RY*( 1) C 2 0.51 1.94 0.028 2. BD ( 1) C 1 - C 6 / 37. RY*( 2) C 2 1.67 1.45 0.044 2. BD ( 1) C 1 - C 6 / 66. RY*( 1) C 5 0.64 1.95 0.032 2. BD ( 1) C 1 - C 6 / 67. RY*( 2) C 5 1.52 1.40 0.041 2. BD ( 1) C 1 - C 6 /103. BD*( 1) C 1 - C 2 2.71 1.27 0.052 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - H 14 1.15 1.15 0.033 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 2 - H 13 2.43 1.14 0.047 2. BD ( 1) C 1 - C 6 /115. BD*( 1) C 5 - C 6 2.49 1.27 0.050 2. BD ( 1) C 1 - C 6 /116. BD*( 1) C 5 - H 8 2.45 1.15 0.048 2. BD ( 1) C 1 - C 6 /117. BD*( 1) C 6 - H 7 1.20 1.16 0.033 3. BD ( 2) C 1 - C 6 / 38. RY*( 3) C 2 0.93 0.92 0.028 3. BD ( 2) C 1 - C 6 / 69. RY*( 4) C 5 1.38 0.98 0.036 3. BD ( 2) C 1 - C 6 /108. BD*( 2) C 2 - C 3 16.57 0.27 0.061 3. BD ( 2) C 1 - C 6 /113. BD*( 2) C 4 - C 5 23.64 0.28 0.073 4. BD ( 1) C 1 - H 14 / 36. RY*( 1) C 2 1.02 1.77 0.038 4. BD ( 1) C 1 - H 14 / 76. RY*( 1) C 6 1.11 1.80 0.040 4. BD ( 1) C 1 - H 14 /103. BD*( 1) C 1 - C 2 0.81 1.11 0.027 4. BD ( 1) C 1 - H 14 /104. BD*( 1) C 1 - C 6 0.75 1.10 0.026 4. BD ( 1) C 1 - H 14 /107. BD*( 1) C 2 - C 3 4.00 1.08 0.059 4. BD ( 1) C 1 - H 14 /115. BD*( 1) C 5 - C 6 3.44 1.10 0.055 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.90 1.96 0.038 5. BD ( 1) C 2 - C 3 / 27. RY*( 2) C 1 1.43 1.40 0.040 5. BD ( 1) C 2 - C 3 / 56. RY*( 1) C 4 0.68 1.95 0.033 5. BD ( 1) C 2 - C 3 / 57. RY*( 2) C 4 0.55 1.45 0.025 5. BD ( 1) C 2 - C 3 / 90. RY*( 2) N 10 0.74 2.27 0.037 5. BD ( 1) C 2 - C 3 /103. BD*( 1) C 1 - C 2 2.55 1.28 0.051 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - H 14 2.08 1.16 0.044 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 2 - H 13 1.00 1.15 0.030 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 3 - C 4 3.39 1.25 0.058 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 3 - N 10 1.28 1.16 0.034 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 4 - H 9 2.11 1.15 0.044 5. BD ( 1) C 2 - C 3 /118. BD*( 1) N 10 - H 11 2.20 1.15 0.045 6. BD ( 2) C 2 - C 3 / 29. RY*( 4) C 1 1.58 0.99 0.039 6. BD ( 2) C 2 - C 3 / 59. RY*( 4) C 4 0.72 1.95 0.037 6. BD ( 2) C 2 - C 3 / 89. RY*( 1) N 10 1.59 1.05 0.040 6. BD ( 2) C 2 - C 3 /105. BD*( 2) C 1 - C 6 25.07 0.28 0.075 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 2 - C 3 0.73 0.28 0.013 6. BD ( 2) C 2 - C 3 /113. BD*( 2) C 4 - C 5 16.10 0.28 0.060 7. BD ( 1) C 2 - H 13 / 26. RY*( 1) C 1 1.17 1.79 0.041 7. BD ( 1) C 2 - H 13 / 47. RY*( 2) C 3 1.37 1.70 0.043 7. BD ( 1) C 2 - H 13 /103. BD*( 1) C 1 - C 2 1.03 1.11 0.030 7. BD ( 1) C 2 - H 13 /104. BD*( 1) C 1 - C 6 3.54 1.11 0.056 7. BD ( 1) C 2 - H 13 /107. BD*( 1) C 2 - C 3 0.68 1.08 0.024 7. BD ( 1) C 2 - H 13 /110. BD*( 1) C 3 - C 4 4.01 1.08 0.059 8. BD ( 1) C 3 - C 4 / 36. RY*( 1) C 2 0.68 1.95 0.033 8. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 0.55 1.45 0.025 8. BD ( 1) C 3 - C 4 / 66. RY*( 1) C 5 0.90 1.96 0.038 8. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 5 1.43 1.40 0.040 8. BD ( 1) C 3 - C 4 / 90. RY*( 2) N 10 0.74 2.27 0.037 8. BD ( 1) C 3 - C 4 /107. BD*( 1) C 2 - C 3 3.39 1.25 0.058 8. BD ( 1) C 3 - C 4 /109. BD*( 1) C 2 - H 13 2.11 1.15 0.044 8. BD ( 1) C 3 - C 4 /111. BD*( 1) C 3 - N 10 1.28 1.16 0.034 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 4 - C 5 2.55 1.28 0.051 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 4 - H 9 1.00 1.15 0.030 8. BD ( 1) C 3 - C 4 /116. BD*( 1) C 5 - H 8 2.08 1.16 0.044 8. BD ( 1) C 3 - C 4 /119. BD*( 1) N 10 - H 12 2.20 1.15 0.045 9. BD ( 1) C 3 - N 10 / 36. RY*( 1) C 2 0.68 2.07 0.034 9. BD ( 1) C 3 - N 10 / 56. RY*( 1) C 4 0.68 2.07 0.034 9. BD ( 1) C 3 - N 10 /103. BD*( 1) C 1 - C 2 1.30 1.40 0.038 9. BD ( 1) C 3 - N 10 /107. BD*( 1) C 2 - C 3 1.55 1.37 0.041 9. BD ( 1) C 3 - N 10 /110. BD*( 1) C 3 - C 4 1.55 1.37 0.041 9. BD ( 1) C 3 - N 10 /112. BD*( 1) C 4 - C 5 1.30 1.40 0.038 10. BD ( 1) C 4 - C 5 / 46. RY*( 1) C 3 1.90 1.80 0.052 10. BD ( 1) C 4 - C 5 / 47. RY*( 2) C 3 0.65 1.86 0.031 10. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 0.67 1.97 0.032 10. BD ( 1) C 4 - C 5 / 77. RY*( 2) C 6 1.36 1.39 0.039 10. BD ( 1) C 4 - C 5 /110. BD*( 1) C 3 - C 4 2.84 1.25 0.053 10. BD ( 1) C 4 - C 5 /111. BD*( 1) C 3 - N 10 3.80 1.16 0.059 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 4 - H 9 1.38 1.15 0.036 10. BD ( 1) C 4 - C 5 /115. BD*( 1) C 5 - C 6 2.68 1.28 0.052 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 5 - H 8 1.07 1.16 0.032 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 6 - H 7 2.29 1.17 0.046 11. BD ( 2) C 4 - C 5 / 51. RY*( 6) C 3 0.89 0.96 0.028 11. BD ( 2) C 4 - C 5 / 78. RY*( 3) C 6 0.94 0.96 0.029 11. BD ( 2) C 4 - C 5 /105. BD*( 2) C 1 - C 6 15.69 0.29 0.061 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 2 - C 3 22.14 0.28 0.073 12. BD ( 1) C 4 - H 9 / 47. RY*( 2) C 3 1.37 1.70 0.043 12. BD ( 1) C 4 - H 9 / 66. RY*( 1) C 5 1.17 1.79 0.041 12. BD ( 1) C 4 - H 9 /107. BD*( 1) C 2 - C 3 4.01 1.08 0.059 12. BD ( 1) C 4 - H 9 /110. BD*( 1) C 3 - C 4 0.68 1.08 0.024 12. BD ( 1) C 4 - H 9 /112. BD*( 1) C 4 - C 5 1.03 1.11 0.030 12. BD ( 1) C 4 - H 9 /115. BD*( 1) C 5 - C 6 3.54 1.11 0.056 13. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 0.64 1.95 0.032 13. BD ( 1) C 5 - C 6 / 27. RY*( 2) C 1 1.52 1.40 0.041 13. BD ( 1) C 5 - C 6 / 56. RY*( 1) C 4 0.51 1.94 0.028 13. BD ( 1) C 5 - C 6 / 57. RY*( 2) C 4 1.67 1.45 0.044 13. BD ( 1) C 5 - C 6 /104. BD*( 1) C 1 - C 6 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 /106. BD*( 1) C 1 - H 14 2.45 1.15 0.048 13. BD ( 1) C 5 - C 6 /112. BD*( 1) C 4 - C 5 2.71 1.27 0.052 13. BD ( 1) C 5 - C 6 /114. BD*( 1) C 4 - H 9 2.43 1.14 0.047 13. BD ( 1) C 5 - C 6 /116. BD*( 1) C 5 - H 8 1.15 1.15 0.033 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 6 - H 7 1.20 1.16 0.033 14. BD ( 1) C 5 - H 8 / 56. RY*( 1) C 4 1.02 1.77 0.038 14. BD ( 1) C 5 - H 8 / 76. RY*( 1) C 6 1.11 1.80 0.040 14. BD ( 1) C 5 - H 8 /104. BD*( 1) C 1 - C 6 3.44 1.10 0.055 14. BD ( 1) C 5 - H 8 /110. BD*( 1) C 3 - C 4 4.00 1.08 0.059 14. BD ( 1) C 5 - H 8 /112. BD*( 1) C 4 - C 5 0.81 1.11 0.027 14. BD ( 1) C 5 - H 8 /115. BD*( 1) C 5 - C 6 0.75 1.10 0.026 15. BD ( 1) C 6 - H 7 / 26. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 7 / 66. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 7 /103. BD*( 1) C 1 - C 2 3.53 1.11 0.056 15. BD ( 1) C 6 - H 7 /104. BD*( 1) C 1 - C 6 0.87 1.10 0.028 15. BD ( 1) C 6 - H 7 /112. BD*( 1) C 4 - C 5 3.53 1.11 0.056 15. BD ( 1) C 6 - H 7 /115. BD*( 1) C 5 - C 6 0.87 1.10 0.028 16. BD ( 1) N 10 - H 11 / 46. RY*( 1) C 3 1.81 1.78 0.051 16. BD ( 1) N 10 - H 11 /107. BD*( 1) C 2 - C 3 3.88 1.23 0.062 17. BD ( 1) N 10 - H 12 / 46. RY*( 1) C 3 1.81 1.78 0.051 17. BD ( 1) N 10 - H 12 /110. BD*( 1) C 3 - C 4 3.88 1.23 0.062 18. CR ( 1) C 1 / 37. RY*( 2) C 2 1.17 10.81 0.101 18. CR ( 1) C 1 / 40. RY*( 5) C 2 0.54 11.16 0.069 18. CR ( 1) C 1 / 77. RY*( 2) C 6 1.59 10.75 0.117 18. CR ( 1) C 1 /107. BD*( 1) C 2 - C 3 0.82 10.61 0.084 18. CR ( 1) C 1 /109. BD*( 1) C 2 - H 13 0.72 10.51 0.078 18. CR ( 1) C 1 /115. BD*( 1) C 5 - C 6 0.66 10.63 0.075 18. CR ( 1) C 1 /117. BD*( 1) C 6 - H 7 0.69 10.52 0.076 19. CR ( 1) C 2 / 27. RY*( 2) C 1 1.82 10.76 0.125 19. CR ( 1) C 2 / 46. RY*( 1) C 3 1.75 11.16 0.125 19. CR ( 1) C 2 / 47. RY*( 2) C 3 0.57 11.22 0.072 19. CR ( 1) C 2 /104. BD*( 1) C 1 - C 6 0.78 10.63 0.082 19. CR ( 1) C 2 /106. BD*( 1) C 1 - H 14 0.63 10.51 0.073 19. CR ( 1) C 2 /110. BD*( 1) C 3 - C 4 0.86 10.60 0.086 19. CR ( 1) C 2 /111. BD*( 1) C 3 - N 10 0.84 10.51 0.084 20. CR ( 1) C 3 / 37. RY*( 2) C 2 1.48 10.86 0.113 20. CR ( 1) C 3 / 57. RY*( 2) C 4 1.48 10.86 0.113 20. CR ( 1) C 3 / 91. RY*( 3) N 10 0.56 11.07 0.070 20. CR ( 1) C 3 /103. BD*( 1) C 1 - C 2 0.61 10.68 0.073 20. CR ( 1) C 3 /107. BD*( 1) C 2 - C 3 0.55 10.65 0.069 20. CR ( 1) C 3 /109. BD*( 1) C 2 - H 13 0.61 10.55 0.072 20. CR ( 1) C 3 /110. BD*( 1) C 3 - C 4 0.55 10.65 0.069 20. CR ( 1) C 3 /112. BD*( 1) C 4 - C 5 0.61 10.68 0.073 20. CR ( 1) C 3 /114. BD*( 1) C 4 - H 9 0.61 10.55 0.072 20. CR ( 1) C 3 /118. BD*( 1) N 10 - H 11 0.71 10.56 0.077 20. CR ( 1) C 3 /119. BD*( 1) N 10 - H 12 0.71 10.56 0.077 21. CR ( 1) C 4 / 46. RY*( 1) C 3 1.75 11.16 0.125 21. CR ( 1) C 4 / 47. RY*( 2) C 3 0.57 11.22 0.072 21. CR ( 1) C 4 / 67. RY*( 2) C 5 1.82 10.76 0.125 21. CR ( 1) C 4 /107. BD*( 1) C 2 - C 3 0.86 10.60 0.086 21. CR ( 1) C 4 /111. BD*( 1) C 3 - N 10 0.84 10.51 0.084 21. CR ( 1) C 4 /115. BD*( 1) C 5 - C 6 0.78 10.63 0.082 21. CR ( 1) C 4 /116. BD*( 1) C 5 - H 8 0.63 10.51 0.073 22. CR ( 1) C 5 / 57. RY*( 2) C 4 1.17 10.81 0.101 22. CR ( 1) C 5 / 60. RY*( 5) C 4 0.54 11.16 0.069 22. CR ( 1) C 5 / 77. RY*( 2) C 6 1.59 10.75 0.117 22. CR ( 1) C 5 /104. BD*( 1) C 1 - C 6 0.66 10.63 0.075 22. CR ( 1) C 5 /110. BD*( 1) C 3 - C 4 0.82 10.61 0.084 22. CR ( 1) C 5 /114. BD*( 1) C 4 - H 9 0.72 10.51 0.078 22. CR ( 1) C 5 /117. BD*( 1) C 6 - H 7 0.69 10.52 0.076 23. CR ( 1) C 6 / 27. RY*( 2) C 1 1.50 10.75 0.113 23. CR ( 1) C 6 / 67. RY*( 2) C 5 1.50 10.75 0.113 23. CR ( 1) C 6 /103. BD*( 1) C 1 - C 2 0.76 10.63 0.081 23. CR ( 1) C 6 /106. BD*( 1) C 1 - H 14 0.68 10.51 0.076 23. CR ( 1) C 6 /112. BD*( 1) C 4 - C 5 0.76 10.63 0.081 23. CR ( 1) C 6 /116. BD*( 1) C 5 - H 8 0.68 10.51 0.076 24. CR ( 1) N 10 / 47. RY*( 2) C 3 2.25 15.38 0.166 24. CR ( 1) N 10 / 50. RY*( 5) C 3 1.31 15.48 0.127 24. CR ( 1) N 10 /107. BD*( 1) C 2 - C 3 0.62 14.76 0.086 24. CR ( 1) N 10 /110. BD*( 1) C 3 - C 4 0.62 14.76 0.086 25. LP ( 1) N 10 / 48. RY*( 3) C 3 2.12 2.13 0.063 25. LP ( 1) N 10 /108. BD*( 2) C 2 - C 3 38.39 0.29 0.100 105. BD*( 2) C 1 - C 6 / 29. RY*( 4) C 1 2.15 0.71 0.081 105. BD*( 2) C 1 - C 6 / 78. RY*( 3) C 6 2.76 0.68 0.090 108. BD*( 2) C 2 - C 3 / 38. RY*( 3) C 2 3.13 0.65 0.088 108. BD*( 2) C 2 - C 3 / 51. RY*( 6) C 3 1.63 0.69 0.065 108. BD*( 2) C 2 - C 3 / 89. RY*( 1) N 10 1.03 0.78 0.055 113. BD*( 2) C 4 - C 5 / 58. RY*( 3) C 4 2.39 0.86 0.096 113. BD*( 2) C 4 - C 5 / 69. RY*( 4) C 5 2.32 0.70 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7N) 1. BD ( 1) C 1 - C 2 1.97863 -0.67273 111(v),107(g),104(g),117(v) 46(v),109(g),77(v),106(g) 76(v),47(v) 2. BD ( 1) C 1 - C 6 1.98018 -0.66614 103(g),115(g),116(v),109(v) 37(v),67(v),117(g),106(g) 66(v),36(v) 3. BD ( 2) C 1 - C 6 1.68086 -0.22352 113(v),108(v),69(v),38(v) 4. BD ( 1) C 1 - H 14 1.98208 -0.50180 107(v),115(v),76(v),36(v) 103(g),104(g) 5. BD ( 1) C 2 - C 3 1.97338 -0.67336 110(g),103(g),118(v),114(v) 106(v),27(v),111(g),109(g) 26(v),90(v),56(v),57(v) 6. BD ( 2) C 2 - C 3 1.63041 -0.22854 105(v),113(v),89(v),29(v) 59(v),108(g) 7. BD ( 1) C 2 - H 13 1.98136 -0.50534 110(v),104(v),47(v),26(v) 103(g),107(g) 8. BD ( 1) C 3 - C 4 1.97338 -0.67336 107(g),112(g),119(v),109(v) 116(v),67(v),111(g),114(g) 66(v),90(v),36(v),37(v) 9. BD ( 1) C 3 - N 10 1.99262 -0.79750 107(g),110(g),103(v),112(v) 36(v),56(v) 10. BD ( 1) C 4 - C 5 1.97863 -0.67273 111(v),110(g),115(g),117(v) 46(v),114(g),77(v),116(g) 76(v),47(v) 11. BD ( 2) C 4 - C 5 1.72089 -0.22946 108(v),105(v),78(v),51(v) 12. BD ( 1) C 4 - H 9 1.98136 -0.50534 107(v),115(v),47(v),66(v) 112(g),110(g) 13. BD ( 1) C 5 - C 6 1.98018 -0.66614 112(g),104(g),106(v),114(v) 57(v),27(v),117(g),116(g) 26(v),56(v) 14. BD ( 1) C 5 - H 8 1.98208 -0.50180 110(v),104(v),76(v),56(v) 112(g),115(g) 15. BD ( 1) C 6 - H 7 1.98281 -0.49877 103(v),112(v),26(v),66(v) 104(g),115(g) 16. BD ( 1) N 10 - H 11 1.99215 -0.65231 107(v),46(v) 17. BD ( 1) N 10 - H 12 1.99215 -0.65231 110(v),46(v) 18. CR ( 1) C 1 1.99911 -10.03000 77(v),37(v),107(v),109(v) 117(v),115(v),40(v) 19. CR ( 1) C 2 1.99903 -10.02586 27(v),46(v),110(v),111(v) 104(v),106(v),47(v) 20. CR ( 1) C 3 1.99898 -10.07788 37(v),57(v),118(v),119(v) 103(v),112(v),109(v),114(v) 91(v),107(g),110(g) 21. CR ( 1) C 4 1.99903 -10.02586 67(v),46(v),107(v),111(v) 115(v),116(v),47(v) 22. CR ( 1) C 5 1.99911 -10.03000 77(v),57(v),110(v),114(v) 117(v),104(v),60(v) 23. CR ( 1) C 6 1.99909 -10.01995 27(v),67(v),103(v),112(v) 106(v),116(v) 24. CR ( 1) N 10 1.99948 -14.18631 47(v),50(v),107(v),110(v) 25. LP ( 1) N 10 1.81712 -0.24032 108(v),48(v) 26. RY*( 1) C 1 0.00485 1.28766 27. RY*( 2) C 1 0.00296 0.72916 28. RY*( 3) C 1 0.00088 1.95583 29. RY*( 4) C 1 0.00033 0.76482 30. RY*( 5) C 1 0.00024 1.17583 31. RY*( 6) C 1 0.00010 2.37298 32. RY*( 7) C 1 0.00005 3.41988 33. RY*( 8) C 1 0.00001 2.15007 34. RY*( 9) C 1 0.00001 1.69512 35. RY*( 10) C 1 0.00001 3.04116 36. RY*( 1) C 2 0.00430 1.27294 37. RY*( 2) C 2 0.00259 0.77900 38. RY*( 3) C 2 0.00062 0.69777 39. RY*( 4) C 2 0.00053 1.93290 40. RY*( 5) C 2 0.00027 1.12653 41. RY*( 6) C 2 0.00008 2.50319 42. RY*( 7) C 2 0.00004 3.28690 43. RY*( 8) C 2 0.00002 1.79381 44. RY*( 9) C 2 0.00002 2.30741 45. RY*( 10) C 2 0.00001 3.02162 46. RY*( 1) C 3 0.00628 1.13058 47. RY*( 2) C 3 0.00450 1.19165 48. RY*( 3) C 3 0.00213 1.89179 49. RY*( 4) C 3 0.00073 1.92111 50. RY*( 5) C 3 0.00055 1.29775 51. RY*( 6) C 3 0.00020 0.73458 52. RY*( 7) C 3 0.00015 2.38560 53. RY*( 8) C 3 0.00014 2.25061 54. RY*( 9) C 3 0.00007 3.60513 55. RY*( 10) C 3 0.00001 2.55597 56. RY*( 1) C 4 0.00430 1.27294 57. RY*( 2) C 4 0.00259 0.77900 58. RY*( 3) C 4 0.00065 0.91210 59. RY*( 4) C 4 0.00049 1.71884 60. RY*( 5) C 4 0.00027 1.12653 61. RY*( 6) C 4 0.00008 2.50319 62. RY*( 7) C 4 0.00004 3.28690 63. RY*( 8) C 4 0.00002 1.79339 64. RY*( 9) C 4 0.00002 2.30741 65. RY*( 10) C 4 0.00001 3.02162 66. RY*( 1) C 5 0.00485 1.28766 67. RY*( 2) C 5 0.00296 0.72916 68. RY*( 3) C 5 0.00087 1.96647 69. RY*( 4) C 5 0.00034 0.75290 70. RY*( 5) C 5 0.00024 1.17583 71. RY*( 6) C 5 0.00010 2.37298 72. RY*( 7) C 5 0.00005 3.41988 73. RY*( 8) C 5 0.00001 2.15007 74. RY*( 9) C 5 0.00001 1.69642 75. RY*( 10) C 5 0.00001 3.04116 76. RY*( 1) C 6 0.00459 1.29340 77. RY*( 2) C 6 0.00269 0.71849 78. RY*( 3) C 6 0.00085 0.73351 79. RY*( 4) C 6 0.00054 1.93971 80. RY*( 5) C 6 0.00019 1.21653 81. RY*( 6) C 6 0.00010 2.39153 82. RY*( 7) C 6 0.00005 3.33751 83. RY*( 8) C 6 0.00001 2.15098 84. RY*( 9) C 6 0.00000 3.08886 85. RY*( 10) C 6 0.00000 1.76092 86. RY*( 1) H 7 0.00081 0.57940 87. RY*( 1) H 8 0.00088 0.57823 88. RY*( 1) H 9 0.00109 0.58258 89. RY*( 1) N 10 0.00227 0.82569 90. RY*( 2) N 10 0.00186 1.59951 91. RY*( 3) N 10 0.00020 0.98780 92. RY*( 4) N 10 0.00002 1.66452 93. RY*( 5) N 10 0.00001 1.31423 94. RY*( 6) N 10 0.00002 2.18652 95. RY*( 7) N 10 0.00002 2.41022 96. RY*( 8) N 10 0.00001 2.10457 97. RY*( 9) N 10 0.00000 3.63600 98. RY*( 10) N 10 0.00000 1.80252 99. RY*( 1) H 11 0.00126 0.55759 100. RY*( 1) H 12 0.00126 0.55759 101. RY*( 1) H 13 0.00109 0.58258 102. RY*( 1) H 14 0.00088 0.57823 103. BD*( 1) C 1 - C 2 0.01349 0.60624 104. BD*( 1) C 1 - C 6 0.01556 0.60255 105. BD*( 2) C 1 - C 6 0.36828 0.05583 113(v),108(v),78(g),29(g) 106. BD*( 1) C 1 - H 14 0.01191 0.48867 107. BD*( 1) C 2 - C 3 0.02231 0.57623 108. BD*( 2) C 2 - C 3 0.41825 0.04827 113(v),105(v),38(g),51(g) 89(v) 109. BD*( 1) C 2 - H 13 0.01228 0.47544 110. BD*( 1) C 3 - C 4 0.02231 0.57623 111. BD*( 1) C 3 - N 10 0.01837 0.48499 112. BD*( 1) C 4 - C 5 0.01349 0.60624 113. BD*( 2) C 4 - C 5 0.35271 0.05350 105(v),108(v),58(g),69(g) 114. BD*( 1) C 4 - H 9 0.01228 0.47544 115. BD*( 1) C 5 - C 6 0.01556 0.60255 116. BD*( 1) C 5 - H 8 0.01191 0.48867 117. BD*( 1) C 6 - H 7 0.01207 0.49409 118. BD*( 1) N 10 - H 11 0.00694 0.47851 119. BD*( 1) N 10 - H 12 0.00694 0.47851 ------------------------------- Total Lewis 48.59410 ( 97.1882%) Valence non-Lewis 1.33465 ( 2.6693%) Rydberg non-Lewis 0.07125 ( 0.1425%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C6H7N1\AVANAARTSEN\03-Mar-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\Aniline\\0,1\C\C,1,1.392125344\C,2,1.408114629,1,120.4561088\C,3,1.4 08114629,2,118.4241623,1,0.,0\C,4,1.392125344,3,120.4561088,2,0.,0\C,1 ,1.396369662,2,120.9567931,3,0.,0\H,6,1.085926,1,120.624983,2,180.,0\H ,5,1.087353443,4,119.0827136,3,180.,0\H,4,1.088009741,3,119.3949973,2, 180.,0\N,3,1.379858,2,120.7879189,1,180.,0\H,10,1.005568451,3,121.0760 729,2,180.,0\H,10,1.005568451,3,121.0760729,2,0.,0\H,2,1.088009741,1,1 20.1488939,6,180.,0\H,1,1.087353443,2,119.0827136,3,180.,0\\Version=ES 64L-G16RevB.01\State=1-A1\HF=-287.5998329\RMSD=2.461e-09\Dipole=0.0044 741,0.,0.7725544\Quadrupole=1.2543516,-5.684529,4.4301774,0.,0.0183926 ,0.\PG=C02V [C2(H1C1C1N1),SGV(C4H6)]\\@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 22.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:30:10 2019.