Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608878/Gau-5500.inp" -scrdir="/scratch/webmo-5066/608878/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5501. 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; --------- C6H8N(+1) --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 4 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.07 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 0. D3 0. D4 0. D5 -180. D6 180. D7 -180. D8 180. D9 -180. D10 -180. D11 -60. D12 60. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. 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 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 7 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 1 0 0.000000 0.000000 5.459000 11 1 0 2.177621 0.000000 4.221750 12 1 0 2.177621 -0.000000 1.707250 13 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 N 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 H 5.459000 3.919000 3.435862 2.167560 1.070000 11 H 4.750285 3.454536 2.184034 1.090000 2.184034 12 H 2.767081 2.184034 1.090000 2.184034 3.454536 13 H 1.090000 2.163046 3.457575 4.629883 4.862177 14 H 1.090000 2.163046 2.855081 4.199105 4.862177 15 H 1.090000 2.163046 2.855081 4.199105 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.167560 3.435862 4.337933 2.504560 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.504560 12 H 3.939000 3.454536 4.355242 5.029000 4.337933 13 H 4.045331 2.623682 2.368485 4.727092 5.912331 14 H 4.490884 3.269104 3.510455 5.390637 5.912331 15 H 4.490884 3.269104 3.510455 5.390637 5.912331 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 5.594357 3.815908 0.000000 14 H 4.958150 2.801353 1.779963 0.000000 15 H 4.958150 2.801353 1.779963 1.779963 0.000000 Stoichiometry C6H8N(1+) Framework group CS[SG(C6H6N),X(H2)] Deg. of freedom 26 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 0.000000 -2.496824 0.000000 2 6 0 0.000000 -0.956824 0.000000 3 6 0 -1.233653 -0.244574 -0.000000 4 6 0 -1.233653 1.179926 -0.000000 5 7 0 -0.000000 1.892176 -0.000000 6 6 0 1.233653 1.179926 0.000000 7 6 0 1.233653 -0.244574 0.000000 8 1 0 2.177621 -0.789574 0.000000 9 1 0 2.177621 1.724926 0.000000 10 1 0 -0.000000 2.962176 0.000000 11 1 0 -2.177621 1.724926 -0.000000 12 1 0 -2.177621 -0.789574 0.000000 13 1 0 1.027662 -2.860157 0.000000 14 1 0 -0.513831 -2.860157 0.889981 15 1 0 -0.513831 -2.860157 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2996502 2.3720029 1.6557437 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 0.4173511460D+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 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 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 91 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2602307837 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.15D+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= 121 RedAO= T EigKep= 9.00D-04 NBF= 91 30 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 91 30 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 (A') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=41806971. 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) = -287.965383471 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0128 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.63010 -10.45865 -10.45828 -10.42082 -10.40225 Alpha occ. eigenvalues -- -10.40221 -10.34571 -1.16112 -1.01088 -0.96299 Alpha occ. eigenvalues -- -0.89289 -0.83299 -0.80364 -0.75935 -0.69005 Alpha occ. eigenvalues -- -0.67069 -0.63721 -0.63577 -0.60761 -0.57597 Alpha occ. eigenvalues -- -0.57577 -0.54141 -0.53904 -0.47442 -0.46034 Alpha virt. eigenvalues -- -0.25288 -0.21609 -0.12796 -0.08061 -0.06599 Alpha virt. eigenvalues -- -0.04474 -0.03753 -0.01110 -0.00721 0.01895 Alpha virt. eigenvalues -- 0.02782 0.04023 0.06680 0.08987 0.10431 Alpha virt. eigenvalues -- 0.12780 0.24417 0.26766 0.29203 0.32602 Alpha virt. eigenvalues -- 0.32684 0.34877 0.37603 0.38961 0.39376 Alpha virt. eigenvalues -- 0.40036 0.40991 0.44071 0.46102 0.50106 Alpha virt. eigenvalues -- 0.52480 0.53915 0.56500 0.60647 0.60923 Alpha virt. eigenvalues -- 0.63680 0.64020 0.67913 0.71645 0.72384 Alpha virt. eigenvalues -- 0.73618 0.76089 0.78169 0.81734 0.83434 Alpha virt. eigenvalues -- 0.90318 0.92140 0.96357 0.98138 1.03198 Alpha virt. eigenvalues -- 1.03541 1.17418 1.20696 1.22507 1.23326 Alpha virt. eigenvalues -- 1.24830 1.25563 1.27119 1.29041 1.49634 Alpha virt. eigenvalues -- 1.57041 1.60937 1.65507 1.70296 1.71847 Alpha virt. eigenvalues -- 1.73178 1.74649 1.78174 1.83376 1.89340 Alpha virt. eigenvalues -- 1.90193 1.93438 1.94061 2.01150 2.05727 Alpha virt. eigenvalues -- 2.08177 2.12305 2.14802 2.18578 2.34319 Alpha virt. eigenvalues -- 2.35109 2.38254 2.43120 2.46096 2.46954 Alpha virt. eigenvalues -- 2.52608 2.57270 2.78088 3.07146 3.73458 Alpha virt. eigenvalues -- 3.87731 3.88399 3.99663 4.09490 4.13060 Alpha virt. eigenvalues -- 4.39888 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.63010 -10.45865 -10.45828 -10.42082 -10.40225 1 1 C 1S 0.00000 -0.00001 -0.00002 0.00129 -0.00004 2 2S 0.00001 -0.00006 -0.00009 -0.00001 -0.00008 3 2PX -0.00000 -0.00002 0.00003 -0.00008 0.00002 4 2PY 0.00000 0.00002 0.00002 -0.00024 0.00001 5 2PZ 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0.01821 89 4XZ 0.00478 90 4YZ 0.00617 91 7 C 1S 1.99189 92 2S 0.71467 93 2PX 0.76379 94 2PY 0.73425 95 2PZ 0.55611 96 3S 0.55037 97 3PX 0.26258 98 3PY 0.18215 99 3PZ 0.40790 100 4XX 0.01167 101 4YY 0.00394 102 4ZZ -0.02434 103 4XY 0.01158 104 4XZ 0.00251 105 4YZ 0.00342 106 8 H 1S 0.51832 107 2S 0.25883 108 9 H 1S 0.51506 109 2S 0.23290 110 10 H 1S 0.46395 111 2S 0.12067 112 11 H 1S 0.51503 113 2S 0.23302 114 12 H 1S 0.51786 115 2S 0.25895 116 13 H 1S 0.52347 117 2S 0.27534 118 14 H 1S 0.51679 119 2S 0.26302 120 15 H 1S 0.51679 121 2S 0.26302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.160885 0.356479 -0.055487 0.004591 0.000046 0.005574 2 C 0.356479 4.653123 0.496518 -0.015843 -0.035202 -0.020954 3 C -0.055487 0.496518 4.932599 0.522216 -0.015214 -0.029739 4 C 0.004591 -0.015843 0.522216 4.794832 0.335655 -0.043212 5 N 0.000046 -0.035202 -0.015214 0.335655 6.721443 0.337813 6 C 0.005574 -0.020954 -0.029739 -0.043212 0.337813 4.801754 7 C -0.045550 0.518160 -0.032023 -0.028789 -0.015551 0.516843 8 H -0.006495 -0.027752 0.004743 -0.000035 0.002799 -0.035947 9 H -0.000109 0.002580 0.000280 0.002064 -0.035610 0.363701 10 H 0.000006 0.000222 0.002047 -0.020892 0.306539 -0.021140 11 H -0.000101 0.002386 -0.025519 0.364717 -0.035500 0.002126 12 H -0.004896 -0.032520 0.368570 -0.035304 0.002827 -0.000021 13 H 0.373801 -0.031671 0.003679 -0.000154 0.000001 0.000274 14 H 0.368312 -0.024637 -0.003151 -0.000040 0.000008 -0.000192 15 H 0.368312 -0.024637 -0.003151 -0.000040 0.000008 -0.000192 7 8 9 10 11 12 1 C -0.045550 -0.006495 -0.000109 0.000006 -0.000101 -0.004896 2 C 0.518160 -0.027752 0.002580 0.000222 0.002386 -0.032520 3 C -0.032023 0.004743 0.000280 0.002047 -0.025519 0.368570 4 C -0.028789 -0.000035 0.002064 -0.020892 0.364717 -0.035304 5 N -0.015551 0.002799 -0.035610 0.306539 -0.035500 0.002827 6 C 0.516843 -0.035947 0.363701 -0.021140 0.002126 -0.000021 7 C 4.913737 0.364876 -0.024894 0.002043 0.000255 0.004437 8 H 0.364876 0.472114 -0.002168 -0.000070 0.000007 -0.000091 9 H -0.024894 -0.002168 0.444301 -0.002120 -0.000071 0.000007 10 H 0.002043 -0.000070 -0.002120 0.320122 -0.002069 -0.000071 11 H 0.000255 0.000007 -0.000071 -0.002069 0.444027 -0.002201 12 H 0.004437 -0.000091 0.000007 -0.000071 -0.002201 0.473333 13 H -0.003056 0.004965 -0.000002 -0.000000 0.000002 0.000029 14 H 0.000996 0.000098 0.000002 -0.000000 0.000000 0.001355 15 H 0.000996 0.000098 0.000002 -0.000000 0.000000 0.001355 13 14 15 1 C 0.373801 0.368312 0.368312 2 C -0.031671 -0.024637 -0.024637 3 C 0.003679 -0.003151 -0.003151 4 C -0.000154 -0.000040 -0.000040 5 N 0.000001 0.000008 0.000008 6 C 0.000274 -0.000192 -0.000192 7 C -0.003056 0.000996 0.000996 8 H 0.004965 0.000098 0.000098 9 H -0.000002 0.000002 0.000002 10 H -0.000000 -0.000000 -0.000000 11 H 0.000002 0.000000 0.000000 12 H 0.000029 0.001355 0.001355 13 H 0.494240 -0.021646 -0.021646 14 H -0.021646 0.479183 -0.020477 15 H -0.021646 -0.020477 0.479183 Mulliken charges: 1 1 C -0.525367 2 C 0.183749 3 C -0.166367 4 C 0.120235 5 N -0.570061 6 C 0.123312 7 C -0.172479 8 H 0.222857 9 H 0.252038 10 H 0.415385 11 H 0.251942 12 H 0.223191 13 H 0.201185 14 H 0.220188 15 H 0.220188 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116195 2 C 0.183749 3 C 0.056824 4 C 0.372177 5 N -0.154675 6 C 0.375351 7 C 0.050379 Electronic spatial extent (au): = 722.1125 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0687 Y= 2.9098 Z= 0.0000 Tot= 2.9106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4834 YY= -16.3203 ZZ= -41.9818 XY= 0.2312 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7784 YY= 11.9415 ZZ= -13.7200 XY= 0.2312 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6246 YYY= 32.1423 ZZZ= -0.0000 XYY= -0.5622 XXY= 8.5659 XXZ= -0.0000 XZZ= -0.8168 YZZ= -1.6360 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.5718 YYYY= -422.7182 ZZZZ= -47.2148 XXXY= -1.7709 XXXZ= -0.0000 YYYX= 1.6568 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -116.4960 XXZZ= -61.1890 YYZZ= -105.9184 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.4563 N-N= 2.752602307837D+02 E-N=-1.206457072255D+03 KE= 2.843254458421D+02 Symmetry A' KE= 2.750033853690D+02 Symmetry A" KE= 9.322060473058D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.630096 21.961125 2 O -10.458652 15.884772 3 O -10.458282 15.884765 4 O -10.420822 15.884727 5 O -10.402250 15.882126 6 O -10.402215 15.882338 7 O -10.345709 15.881558 8 O -1.161117 1.856776 9 O -1.010882 1.572025 10 O -0.962991 1.627754 11 O -0.892892 1.460365 12 O -0.832989 1.552699 13 O -0.803641 1.543575 14 O -0.759354 1.257938 15 O -0.690049 1.475930 16 O -0.670689 1.373710 17 O -0.637214 1.313625 18 O -0.635768 1.227239 19 O -0.607611 1.155844 20 O -0.575966 1.079578 21 O -0.575771 1.286764 22 O -0.541405 1.260596 23 O -0.539038 1.431285 24 O -0.474420 1.271410 25 O -0.460338 1.154199 26 V -0.252885 1.590657 27 V -0.216089 1.398450 28 V -0.127956 1.211520 29 V -0.080606 1.693965 30 V -0.065988 1.485094 31 V -0.044740 1.082153 32 V -0.037533 1.056908 33 V -0.011097 1.385150 34 V -0.007210 1.553474 35 V 0.018948 1.150062 36 V 0.027818 1.545450 37 V 0.040226 1.009591 38 V 0.066798 1.765279 39 V 0.089871 1.771601 40 V 0.104311 1.702179 41 V 0.127795 1.633983 42 V 0.244171 2.079381 43 V 0.267658 1.953203 44 V 0.292028 1.741230 45 V 0.326016 2.000738 46 V 0.326837 1.944163 47 V 0.348765 2.175512 48 V 0.376031 1.868320 49 V 0.389610 2.232480 50 V 0.393760 1.902117 51 V 0.400359 2.015569 52 V 0.409908 2.157073 53 V 0.440715 2.361639 54 V 0.461017 2.153986 55 V 0.501057 2.130927 56 V 0.524798 2.082914 57 V 0.539150 2.202606 58 V 0.565003 2.354641 59 V 0.606467 2.907204 60 V 0.609233 2.492679 61 V 0.636797 2.523204 62 V 0.640201 2.621511 63 V 0.679125 2.567181 64 V 0.716447 2.532592 65 V 0.723845 2.560237 66 V 0.736184 2.529201 67 V 0.760893 2.427234 68 V 0.781688 2.437154 69 V 0.817338 2.678235 70 V 0.834344 2.365630 71 V 0.903177 2.236676 72 V 0.921404 2.405741 73 V 0.963570 2.167350 74 V 0.981376 2.339261 75 V 1.031983 2.383503 76 V 1.035414 2.387905 77 V 1.174185 2.513214 78 V 1.206963 2.501976 79 V 1.225070 2.602247 80 V 1.233263 2.544603 81 V 1.248301 2.637478 82 V 1.255635 2.637987 83 V 1.271190 2.749901 84 V 1.290408 2.677150 85 V 1.496336 2.880940 86 V 1.570411 3.270531 87 V 1.609365 3.117441 88 V 1.655071 3.239841 89 V 1.702955 3.033624 90 V 1.718475 3.156898 91 V 1.731779 3.434253 92 V 1.746488 3.483800 93 V 1.781736 3.407732 94 V 1.833761 3.626411 95 V 1.893403 3.606805 96 V 1.901926 3.303167 97 V 1.934377 3.547084 98 V 1.940615 3.370062 99 V 2.011504 3.471609 100 V 2.057274 3.510304 101 V 2.081771 3.553113 102 V 2.123051 3.722035 103 V 2.148022 3.704064 104 V 2.185776 3.667865 105 V 2.343193 3.964355 106 V 2.351093 4.139163 107 V 2.382538 3.873644 108 V 2.431195 4.323414 109 V 2.460958 4.428168 110 V 2.469543 4.411018 111 V 2.526083 4.429083 112 V 2.572701 4.482982 113 V 2.780879 4.816481 114 V 3.071461 5.133609 115 V 3.734584 10.272125 116 V 3.877311 10.149868 117 V 3.883986 10.110841 118 V 3.996629 10.091240 119 V 4.094900 10.081358 120 V 4.130604 10.122684 121 V 4.398883 10.233896 Total kinetic energy from orbitals= 2.843254458421D+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: C6H8N(+1) Storage needed: 44734 in NPA, 59167 in NBO ( 104856325 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99938 -10.21594 2 C 1 S Val( 2S) 1.11522 -0.42465 3 C 1 S Ryd( 3S) 0.00023 1.13447 4 C 1 S Ryd( 4S) 0.00001 4.05977 5 C 1 px Val( 2p) 1.28267 -0.25013 6 C 1 px Ryd( 3p) 0.00278 0.51290 7 C 1 py Val( 2p) 1.02957 -0.23215 8 C 1 py Ryd( 3p) 0.00158 0.38477 9 C 1 pz Val( 2p) 1.26816 -0.24845 10 C 1 pz Ryd( 3p) 0.00041 0.47031 11 C 1 dxy Ryd( 3d) 0.00037 1.91177 12 C 1 dxz Ryd( 3d) 0.00079 1.88638 13 C 1 dyz Ryd( 3d) 0.00032 1.74049 14 C 1 dx2y2 Ryd( 3d) 0.00088 2.04450 15 C 1 dz2 Ryd( 3d) 0.00075 1.97118 16 C 2 S Cor( 1S) 1.99909 -10.27878 17 C 2 S Val( 2S) 0.92751 -0.37691 18 C 2 S Ryd( 3S) 0.00057 0.82070 19 C 2 S Ryd( 4S) 0.00004 4.02978 20 C 2 px Val( 2p) 1.06607 -0.24372 21 C 2 px Ryd( 3p) 0.00361 0.70366 22 C 2 py Val( 2p) 1.08290 -0.25106 23 C 2 py Ryd( 3p) 0.00564 0.95950 24 C 2 pz Val( 2p) 0.82193 -0.29171 25 C 2 pz Ryd( 3p) 0.00068 0.49628 26 C 2 dxy Ryd( 3d) 0.00097 2.22166 27 C 2 dxz Ryd( 3d) 0.00048 1.71369 28 C 2 dyz Ryd( 3d) 0.00080 1.68255 29 C 2 dx2y2 Ryd( 3d) 0.00066 2.18247 30 C 2 dz2 Ryd( 3d) 0.00034 2.07133 31 C 3 S Cor( 1S) 1.99905 -10.26193 32 C 3 S Val( 2S) 0.99293 -0.39766 33 C 3 S Ryd( 3S) 0.00065 0.88769 34 C 3 S Ryd( 4S) 0.00003 3.93886 35 C 3 px Val( 2p) 1.18629 -0.25771 36 C 3 px Ryd( 3p) 0.00442 0.80235 37 C 3 py Val( 2p) 1.08173 -0.25387 38 C 3 py Ryd( 3p) 0.00391 0.66166 39 C 3 pz Val( 2p) 0.97149 -0.30410 40 C 3 pz Ryd( 3p) 0.00019 0.44316 41 C 3 dxy Ryd( 3d) 0.00070 2.14072 42 C 3 dxz Ryd( 3d) 0.00037 1.63548 43 C 3 dyz Ryd( 3d) 0.00037 1.68488 44 C 3 dx2y2 Ryd( 3d) 0.00077 2.18465 45 C 3 dz2 Ryd( 3d) 0.00046 2.06615 46 C 4 S Cor( 1S) 1.99920 -10.33593 47 C 4 S Val( 2S) 0.97970 -0.42967 48 C 4 S Ryd( 3S) 0.00141 0.72748 49 C 4 S Ryd( 4S) 0.00006 3.88230 50 C 4 px Val( 2p) 0.99024 -0.25171 51 C 4 px Ryd( 3p) 0.00542 0.76501 52 C 4 py Val( 2p) 1.04031 -0.25782 53 C 4 py Ryd( 3p) 0.00603 0.49008 54 C 4 pz Val( 2p) 0.89194 -0.32663 55 C 4 pz Ryd( 3p) 0.00090 0.40063 56 C 4 dxy Ryd( 3d) 0.00140 2.07752 57 C 4 dxz Ryd( 3d) 0.00065 1.59866 58 C 4 dyz Ryd( 3d) 0.00071 1.65864 59 C 4 dx2y2 Ryd( 3d) 0.00081 2.10818 60 C 4 dz2 Ryd( 3d) 0.00052 2.01311 61 N 5 S Cor( 1S) 1.99943 -14.47683 62 N 5 S Val( 2S) 1.30075 -0.79359 63 N 5 S Ryd( 3S) 0.00015 1.23253 64 N 5 S Ryd( 4S) 0.00001 3.55125 65 N 5 px Val( 2p) 1.29357 -0.46254 66 N 5 px Ryd( 3p) 0.00158 0.80397 67 N 5 py Val( 2p) 1.43275 -0.48312 68 N 5 py Ryd( 3p) 0.00365 1.15693 69 N 5 pz Val( 2p) 1.48586 -0.46988 70 N 5 pz Ryd( 3p) 0.00049 0.56158 71 N 5 dxy Ryd( 3d) 0.00055 2.20404 72 N 5 dxz Ryd( 3d) 0.00071 1.66755 73 N 5 dyz Ryd( 3d) 0.00026 1.52608 74 N 5 dx2y2 Ryd( 3d) 0.00087 2.11202 75 N 5 dz2 Ryd( 3d) 0.00067 1.99044 76 C 6 S Cor( 1S) 1.99920 -10.33612 77 C 6 S Val( 2S) 0.97984 -0.43000 78 C 6 S Ryd( 3S) 0.00140 0.72418 79 C 6 S Ryd( 4S) 0.00006 3.88239 80 C 6 px Val( 2p) 0.99027 -0.25183 81 C 6 px Ryd( 3p) 0.00542 0.76618 82 C 6 py Val( 2p) 1.04063 -0.25797 83 C 6 py Ryd( 3p) 0.00603 0.48901 84 C 6 pz Val( 2p) 0.88763 -0.32667 85 C 6 pz Ryd( 3p) 0.00087 0.40068 86 C 6 dxy Ryd( 3d) 0.00139 2.07719 87 C 6 dxz Ryd( 3d) 0.00065 1.59838 88 C 6 dyz Ryd( 3d) 0.00070 1.65765 89 C 6 dx2y2 Ryd( 3d) 0.00082 2.10750 90 C 6 dz2 Ryd( 3d) 0.00052 2.01131 91 C 7 S Cor( 1S) 1.99905 -10.26180 92 C 7 S Val( 2S) 0.99381 -0.39797 93 C 7 S Ryd( 3S) 0.00061 0.90839 94 C 7 S Ryd( 4S) 0.00003 3.91887 95 C 7 px Val( 2p) 1.18488 -0.25695 96 C 7 px Ryd( 3p) 0.00446 0.80217 97 C 7 py Val( 2p) 1.08157 -0.25441 98 C 7 py Ryd( 3p) 0.00390 0.65900 99 C 7 pz Val( 2p) 0.97461 -0.30394 100 C 7 pz Ryd( 3p) 0.00026 0.43861 101 C 7 dxy Ryd( 3d) 0.00070 2.14412 102 C 7 dxz Ryd( 3d) 0.00038 1.63379 103 C 7 dyz Ryd( 3d) 0.00036 1.68531 104 C 7 dx2y2 Ryd( 3d) 0.00078 2.17850 105 C 7 dz2 Ryd( 3d) 0.00046 2.06673 106 H 8 S Val( 1S) 0.71034 -0.06672 107 H 8 S Ryd( 2S) 0.00060 0.41206 108 H 9 S Val( 1S) 0.71619 -0.08848 109 H 9 S Ryd( 2S) 0.00049 0.37698 110 H 10 S Val( 1S) 0.50369 -0.09132 111 H 10 S Ryd( 2S) 0.00106 0.39228 112 H 11 S Val( 1S) 0.71621 -0.08818 113 H 11 S Ryd( 2S) 0.00049 0.37726 114 H 12 S Val( 1S) 0.71005 -0.06693 115 H 12 S Ryd( 2S) 0.00062 0.40167 116 H 13 S Val( 1S) 0.73738 -0.05015 117 H 13 S Ryd( 2S) 0.00060 0.51890 118 H 14 S Val( 1S) 0.72078 -0.04824 119 H 14 S Ryd( 2S) 0.00054 0.50257 120 H 15 S Val( 1S) 0.72078 -0.04824 121 H 15 S Ryd( 2S) 0.00054 0.50257 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.70313 1.99938 4.69562 0.00812 6.70313 C 2 0.08871 1.99909 3.89841 0.01379 5.91129 C 3 -0.24336 1.99905 4.23244 0.01187 6.24336 C 4 0.08070 1.99920 3.90220 0.01790 5.91930 N 5 -0.52130 1.99943 5.51293 0.00894 7.52130 C 6 0.08459 1.99920 3.89836 0.01786 5.91541 C 7 -0.24585 1.99905 4.23487 0.01193 6.24585 H 8 0.28906 0.00000 0.71034 0.00060 0.71094 H 9 0.28332 0.00000 0.71619 0.00049 0.71668 H 10 0.49525 0.00000 0.50369 0.00106 0.50475 H 11 0.28330 0.00000 0.71621 0.00049 0.71670 H 12 0.28933 0.00000 0.71005 0.00062 0.71067 H 13 0.26202 0.00000 0.73738 0.00060 0.73798 H 14 0.27868 0.00000 0.72078 0.00054 0.72132 H 15 0.27868 0.00000 0.72078 0.00054 0.72132 ======================================================================= * Total * 1.00000 13.99439 35.91026 0.09535 50.00000 Natural Population -------------------------------------------------------- Core 13.99439 ( 99.9600% of 14) Valence 35.91026 ( 99.7507% of 36) Natural Minimal Basis 49.90465 ( 99.8093% of 50) Natural Rydberg Basis 0.09535 ( 0.1907% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.58) C 2 [core]2S( 0.93)2p( 2.97)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 4 [core]2S( 0.98)2p( 2.92)3p( 0.01) N 5 [core]2S( 1.30)2p( 4.21)3p( 0.01) C 6 [core]2S( 0.98)2p( 2.92)3p( 0.01) C 7 [core]2S( 0.99)2p( 3.24)3p( 0.01) H 8 1S( 0.71) H 9 1S( 0.72) H 10 1S( 0.50) H 11 1S( 0.72) H 12 1S( 0.71) H 13 1S( 0.74) H 14 1S( 0.72) H 15 1S( 0.72) 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 47.17591 2.82409 7 15 0 3 3 3 0.51 2(2) 1.90 47.17591 2.82409 7 15 0 3 3 3 0.51 3(1) 1.80 47.52014 2.47986 7 16 0 2 2 3 0.51 4(2) 1.80 47.52014 2.47986 7 16 0 2 2 3 0.51 5(1) 1.70 47.52014 2.47986 7 16 0 2 2 3 0.51 6(2) 1.70 47.52014 2.47986 7 16 0 2 2 3 0.51 7(1) 1.60 48.19626 1.80374 7 17 0 1 1 3 0.50 8(2) 1.60 48.51353 1.48647 7 17 0 1 1 3 0.38 9(3) 1.60 48.51353 1.48647 7 17 0 1 1 3 0.38 10(1) 1.50 47.77028 2.22972 7 18 0 0 0 5 0.73 11(2) 1.50 48.74719 1.25281 7 18 0 0 0 3 0.50 12(3) 1.50 48.73281 1.26719 7 18 0 0 0 3 0.51 13(4) 1.50 47.53662 2.46338 7 17 0 1 1 5 0.73 14(5) 1.50 48.74719 1.25281 7 18 0 0 0 3 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99441 ( 99.960% of 14) Valence Lewis 34.75279 ( 96.536% of 36) ================== ============================ Total Lewis 48.74719 ( 97.494% of 50) ----------------------------------------------------- Valence non-Lewis 1.19000 ( 2.380% of 50) Rydberg non-Lewis 0.06281 ( 0.126% of 50) ================== ============================ Total non-Lewis 1.25281 ( 2.506% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98367) BD ( 1) C 1 - C 2 ( 46.83%) 0.6843* C 1 s( 25.13%)p 2.98( 74.81%)d 0.00( 0.06%) 0.0003 0.5011 -0.0127 -0.0001 -0.0001 0.0023 0.8649 0.0100 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0207 -0.0112 ( 53.17%) 0.7292* C 2 s( 32.31%)p 2.09( 67.66%)d 0.00( 0.03%) -0.0002 0.5684 0.0073 -0.0013 0.0001 0.0009 -0.8224 0.0164 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0137 -0.0098 2. (1.98994) BD ( 1) C 1 - H 13 ( 63.04%) 0.7940* C 1 s( 25.15%)p 2.97( 74.79%)d 0.00( 0.06%) -0.0001 0.5015 0.0025 -0.0001 0.8144 -0.0131 -0.2900 -0.0184 -0.0000 -0.0000 -0.0106 -0.0000 0.0000 0.0178 -0.0119 ( 36.96%) 0.6080* H 13 s(100.00%) 1.0000 0.0001 3. (1.97112) BD ( 1) C 1 - H 14 ( 63.57%) 0.7973* C 1 s( 24.84%)p 3.02( 75.10%)d 0.00( 0.06%) -0.0001 0.4984 0.0033 0.0001 -0.4097 0.0078 -0.2883 -0.0179 0.7068 -0.0043 0.0056 -0.0176 -0.0075 0.0039 0.0131 ( 36.43%) 0.6035* H 14 s(100.00%) 1.0000 0.0003 4. (1.97112) BD ( 1) C 1 - H 15 ( 63.57%) 0.7973* C 1 s( 24.84%)p 3.02( 75.10%)d 0.00( 0.06%) -0.0001 0.4984 0.0033 0.0001 -0.4097 0.0078 -0.2883 -0.0179 -0.7068 0.0043 0.0056 0.0176 0.0075 0.0039 0.0131 ( 36.43%) 0.6035* H 15 s(100.00%) 1.0000 0.0003 5. (1.98159) BD ( 1) C 2 - C 3 ( 50.42%) 0.7101* C 2 s( 33.77%)p 1.96( 66.18%)d 0.00( 0.05%) -0.0001 0.5811 -0.0048 0.0008 -0.7074 -0.0149 0.4012 -0.0148 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0071 -0.0113 ( 49.58%) 0.7041* C 3 s( 34.65%)p 1.88( 65.30%)d 0.00( 0.04%) 0.0000 0.5887 -0.0051 0.0019 0.6959 -0.0052 -0.4100 -0.0258 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0112 -0.0122 6. (1.98187) BD ( 1) C 2 - C 7 ( 50.44%) 0.7102* C 2 s( 33.89%)p 1.95( 66.07%)d 0.00( 0.05%) -0.0001 0.5821 -0.0037 0.0007 0.7061 0.0153 0.4020 -0.0150 0.0000 0.0000 0.0169 0.0000 0.0000 0.0069 -0.0110 ( 49.56%) 0.7040* C 7 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) 0.0000 0.5889 -0.0053 0.0018 -0.6962 0.0050 -0.4090 -0.0273 0.0000 0.0000 0.0129 0.0000 0.0000 0.0114 -0.0121 7. (1.52602) BD ( 2) C 2 - C 7 ( 43.91%) 0.6626* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0004 0.0000 0.0111 0.0228 0.0000 0.0000 ( 56.09%) 0.7490* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0047 0.0000 -0.0201 0.0080 0.0000 0.0000 8. (1.98465) BD ( 1) C 3 - C 4 ( 49.86%) 0.7061* C 3 s( 33.14%)p 2.02( 66.81%)d 0.00( 0.05%) -0.0001 0.5756 -0.0126 -0.0004 -0.0054 -0.0320 0.8166 0.0150 0.0000 0.0000 0.0042 0.0000 0.0000 -0.0178 -0.0116 ( 50.14%) 0.7081* C 4 s( 37.97%)p 1.63( 61.98%)d 0.00( 0.04%) -0.0000 0.6162 -0.0010 0.0029 0.0215 -0.0305 -0.7864 -0.0072 0.0000 0.0000 -0.0050 0.0000 0.0000 -0.0169 -0.0107 9. (1.64520) BD ( 2) C 3 - C 4 ( 52.79%) 0.7266* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0055 0.0000 0.0136 0.0179 0.0000 0.0000 ( 47.21%) 0.6871* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0191 0.0000 0.0113 -0.0202 0.0000 0.0000 10. (1.97880) BD ( 1) C 3 - H 12 ( 64.41%) 0.8026* C 3 s( 32.17%)p 2.11( 67.78%)d 0.00( 0.05%) 0.0004 -0.5670 -0.0132 0.0012 0.7172 -0.0111 0.4040 -0.0122 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0095 0.0124 ( 35.59%) 0.5966* H 12 s(100.00%) -1.0000 -0.0017 11. (1.99127) BD ( 1) C 4 - N 5 ( 36.69%) 0.6058* C 4 s( 27.86%)p 2.58( 72.01%)d 0.00( 0.14%) -0.0001 0.5268 -0.0322 -0.0013 0.7285 0.0216 0.4312 0.0541 0.0000 0.0000 0.0276 0.0000 0.0000 0.0163 -0.0180 ( 63.31%) 0.7957* N 5 s( 35.74%)p 1.80( 64.22%)d 0.00( 0.03%) -0.0001 0.5978 -0.0028 0.0006 -0.7068 -0.0128 -0.3770 0.0195 0.0000 0.0000 0.0122 0.0000 0.0000 0.0055 -0.0128 12. (1.98489) BD ( 1) C 4 - H 11 ( 64.14%) 0.8009* C 4 s( 34.21%)p 1.92( 65.73%)d 0.00( 0.06%) 0.0003 -0.5847 -0.0168 0.0017 0.6813 -0.0191 -0.4389 0.0111 0.0000 0.0000 0.0193 0.0000 0.0000 -0.0079 0.0116 ( 35.86%) 0.5988* H 11 s(100.00%) -1.0000 -0.0013 13. (1.99124) BD ( 1) N 5 - C 6 ( 63.30%) 0.7956* N 5 s( 35.72%)p 1.80( 64.24%)d 0.00( 0.03%) -0.0001 0.5977 -0.0028 0.0006 0.7070 0.0128 -0.3769 0.0195 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0055 -0.0128 ( 36.70%) 0.6058* C 6 s( 27.85%)p 2.59( 72.01%)d 0.00( 0.14%) -0.0001 0.5268 -0.0322 -0.0012 -0.7284 -0.0214 0.4314 0.0540 0.0000 0.0000 -0.0276 0.0000 0.0000 0.0163 -0.0180 14. (1.83316) BD ( 2) N 5 - C 6 ( 73.15%) 0.8553* N 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0065 0.0000 0.0066 -0.0118 0.0000 0.0000 ( 26.85%) 0.5181* C 6 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0058 0.0000 -0.0360 0.0113 0.0000 0.0000 15. (1.98966) BD ( 1) N 5 - H 10 ( 75.10%) 0.8666* N 5 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) -0.0002 0.5334 0.0047 -0.0011 0.0001 -0.0000 0.8455 -0.0111 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0165 -0.0128 ( 24.90%) 0.4990* H 10 s(100.00%) 1.0000 0.0052 16. (1.98471) BD ( 1) C 6 - C 7 ( 50.15%) 0.7082* C 6 s( 38.01%)p 1.63( 61.95%)d 0.00( 0.04%) 0.0000 -0.6165 0.0009 -0.0029 0.0215 -0.0304 0.7862 0.0071 0.0000 0.0000 -0.0050 0.0000 0.0000 0.0169 0.0107 ( 49.85%) 0.7060* C 7 s( 33.04%)p 2.03( 66.91%)d 0.00( 0.05%) 0.0001 -0.5747 0.0123 0.0005 -0.0056 -0.0322 -0.8172 -0.0156 0.0000 0.0000 0.0041 0.0000 0.0000 0.0180 0.0117 17. (1.98487) BD ( 1) C 6 - H 9 ( 64.14%) 0.8009* C 6 s( 34.18%)p 1.92( 65.76%)d 0.00( 0.06%) -0.0003 0.5844 0.0167 -0.0018 0.6814 -0.0192 0.4391 -0.0111 0.0000 0.0000 0.0193 0.0000 0.0000 0.0079 -0.0116 ( 35.86%) 0.5988* H 9 s(100.00%) 1.0000 0.0013 18. (1.97899) BD ( 1) C 7 - H 8 ( 64.40%) 0.8025* C 7 s( 32.25%)p 2.10( 67.70%)d 0.00( 0.05%) -0.0004 0.5677 0.0131 -0.0010 0.7168 -0.0112 -0.4038 0.0124 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0097 -0.0123 ( 35.60%) 0.5966* H 8 s(100.00%) 1.0000 0.0017 19. (1.99938) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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. (1.99909) CR ( 1) C 2 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 21. (1.99905) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 22. (1.99920) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 23. (1.99943) CR ( 1) N 5 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 24. (1.99920) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 25. (1.99905) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0003 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 26. (0.00261) RY*( 1) C 1 s( 0.00%)p 1.00( 93.89%)d 0.07( 6.11%) -0.0000 0.0027 -0.0010 -0.0007 -0.0202 -0.9686 0.0010 0.0155 -0.0000 -0.0000 -0.2462 0.0000 0.0000 0.0134 -0.0159 27. (0.00056) RY*( 2) C 1 s( 0.00%)p 1.00( 65.29%)d 0.53( 34.71%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0143 0.8079 0.0000 0.1314 0.5743 -0.0000 0.0000 28. (0.00035) RY*( 3) C 1 s( 13.37%)p 6.45( 86.26%)d 0.03( 0.37%) -0.0000 -0.0197 0.3640 -0.0282 0.0005 -0.0100 0.0266 -0.9283 -0.0000 0.0000 -0.0248 0.0000 0.0000 -0.0508 0.0218 29. (0.00002) RY*( 4) C 1 s( 2.50%)p 0.16( 0.39%)d38.78( 97.11%) 30. (0.00001) RY*( 5) C 1 s( 86.68%)p 0.15( 13.32%)d 0.00( 0.00%) 31. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 6.06%)d15.50( 93.93%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 2.60%)d37.51( 97.40%) 33. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 32.19%)d 2.11( 67.81%) 34. (0.00001) RY*( 9) C 1 s( 97.45%)p 0.00( 0.04%)d 0.03( 2.51%) 35. (0.00000) RY*(10) C 1 s( 0.02%)p 7.28( 0.16%)d99.99( 99.82%) 36. (0.00557) RY*( 1) C 2 s( 3.50%)p25.85( 90.43%)d 1.74( 6.07%) -0.0000 -0.0072 0.1869 -0.0019 -0.0007 0.0173 -0.0266 -0.9504 -0.0000 -0.0000 0.0056 -0.0000 -0.0000 0.2454 0.0222 37. (0.00329) RY*( 2) C 2 s( 0.05%)p99.99( 97.04%)d57.27( 2.91%) 0.0000 0.0008 0.0223 0.0030 0.0170 -0.9849 -0.0007 -0.0121 -0.0000 -0.0000 0.1705 -0.0000 -0.0000 0.0011 0.0074 38. (0.00118) RY*( 3) C 2 s( 0.00%)p 1.00( 54.59%)d 0.83( 45.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.7387 0.0000 -0.1956 -0.6449 0.0000 0.0000 39. (0.00056) RY*( 4) C 2 s( 0.00%)p 1.00( 2.87%)d33.89( 97.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.1691 0.0000 0.9801 -0.1038 0.0000 0.0000 40. (0.00041) RY*( 5) C 2 s( 29.17%)p 0.11( 3.34%)d 2.31( 67.48%) 0.0000 0.0031 0.5384 0.0428 -0.0230 0.1521 0.0087 0.0985 0.0000 0.0000 0.8123 0.0000 0.0000 -0.0660 0.1030 41. (0.00025) RY*( 6) C 2 s( 65.53%)p 0.04( 2.42%)d 0.49( 32.05%) 0.0000 0.0030 0.8064 0.0707 0.0143 -0.0786 0.0124 0.1329 0.0000 0.0000 -0.5552 0.0000 0.0000 -0.0855 0.0702 42. (0.00006) RY*( 7) C 2 s( 25.40%)p 0.20( 5.07%)d 2.74( 69.53%) 43. (0.00004) RY*( 8) C 2 s( 0.00%)p 1.00( 42.61%)d 1.35( 57.39%) 44. (0.00003) RY*( 9) C 2 s( 53.27%)p 0.03( 1.79%)d 0.84( 44.95%) 45. (0.00001) RY*(10) C 2 s( 23.12%)p 0.00( 0.00%)d 3.33( 76.88%) 46. (0.00451) RY*( 1) C 3 s( 0.03%)p99.99( 93.13%)d99.99( 6.85%) -0.0000 0.0097 0.0072 0.0114 0.0292 0.7314 0.0130 0.6287 0.0000 0.0000 0.2011 0.0000 0.0000 0.1670 -0.0117 47. (0.00200) RY*( 2) C 3 s( 0.69%)p99.99( 97.34%)d 2.86( 1.97%) -0.0000 -0.0099 0.0823 0.0001 0.0120 -0.6473 -0.0278 0.7440 0.0000 0.0000 -0.0736 0.0000 0.0000 0.1194 -0.0013 48. (0.00034) RY*( 3) C 3 s( 0.00%)p 1.00( 8.90%)d10.23( 91.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.2983 0.0000 -0.5877 0.7520 0.0000 0.0000 49. (0.00026) RY*( 4) C 3 s( 90.00%)p 0.02( 1.68%)d 0.09( 8.32%) -0.0000 0.0035 0.9423 0.1097 0.0088 0.0280 0.0224 -0.1241 0.0000 0.0000 0.0085 0.0000 0.0000 0.2854 0.0417 50. (0.00015) RY*( 5) C 3 s( 0.00%)p 1.00( 76.63%)d 0.31( 23.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 0.8753 0.0000 0.1457 0.4610 0.0000 0.0000 51. (0.00006) RY*( 6) C 3 s( 9.08%)p 0.16( 1.50%)d 9.85( 89.43%) 52. (0.00003) RY*( 7) C 3 s( 58.79%)p 0.01( 0.81%)d 0.69( 40.39%) 53. (0.00002) RY*( 8) C 3 s( 8.28%)p 0.67( 5.54%)d10.41( 86.18%) 54. (0.00001) RY*( 9) C 3 s( 0.00%)p 1.00( 14.52%)d 5.89( 85.48%) 55. (0.00001) RY*(10) C 3 s( 33.17%)p 0.00( 0.11%)d 2.01( 66.72%) 56. (0.00564) RY*( 1) C 4 s( 0.20%)p99.99( 92.07%)d38.77( 7.73%) -0.0000 -0.0090 0.0437 0.0010 -0.0368 -0.6564 0.0126 0.6988 0.0000 0.0000 0.2338 0.0000 0.0000 -0.1504 0.0065 57. (0.00260) RY*( 2) C 4 s( 0.03%)p99.99( 97.79%)d66.84( 2.18%) 0.0000 0.0155 0.0092 0.0002 0.0299 -0.7059 0.0439 -0.6905 -0.0000 -0.0000 0.1259 -0.0000 -0.0000 0.0679 0.0359 58. (0.00151) RY*( 3) C 4 s( 0.00%)p 1.00( 36.34%)d 1.75( 63.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.6026 0.0000 0.5219 0.6034 0.0000 0.0000 59. (0.00036) RY*( 4) C 4 s( 84.15%)p 0.01( 0.43%)d 0.18( 15.41%) 0.0000 0.0105 0.9166 0.0352 0.0459 -0.0432 0.0142 -0.0125 0.0000 0.0000 -0.3469 0.0000 0.0000 -0.1480 0.1090 60. (0.00030) RY*( 5) C 4 s( 0.00%)p 1.00( 51.30%)d 0.95( 48.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.7162 0.0000 0.0204 0.6976 0.0000 0.0000 61. (0.00016) RY*( 6) C 4 s( 10.82%)p 0.13( 1.37%)d 8.12( 87.81%) -0.0000 -0.0039 0.3266 0.0381 -0.0136 0.0858 -0.0265 0.0741 0.0000 0.0000 0.4752 0.0000 0.0000 0.8004 -0.1080 62. (0.00005) RY*( 7) C 4 s( 86.60%)p 0.01( 0.76%)d 0.15( 12.65%) 63. (0.00001) RY*( 8) C 4 s( 12.95%)p 0.58( 7.56%)d 6.14( 79.49%) 64. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 12.41%)d 7.06( 87.59%) 65. (0.00001) RY*(10) C 4 s( 5.21%)p 0.06( 0.29%)d18.13( 94.49%) 66. (0.00310) RY*( 1) N 5 s( 0.03%)p99.99( 86.78%)d99.99( 13.19%) 0.0000 0.0148 -0.0054 -0.0029 0.0000 -0.0023 -0.0290 -0.9311 -0.0000 -0.0000 -0.0012 -0.0000 -0.0000 -0.3622 -0.0272 67. (0.00126) RY*( 2) N 5 s( 0.00%)p 1.00( 91.79%)d 0.09( 8.21%) -0.0000 0.0000 0.0005 -0.0001 -0.0124 0.9580 -0.0001 -0.0023 0.0000 0.0000 0.2866 0.0000 0.0000 -0.0010 0.0000 68. (0.00078) RY*( 3) N 5 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 0.0875 0.0000 0.9954 -0.0375 0.0000 0.0000 69. (0.00055) RY*( 4) N 5 s( 0.00%)p 1.00( 83.87%)d 0.19( 16.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.9158 0.0000 -0.0953 -0.3901 0.0000 0.0000 70. (0.00013) RY*( 5) N 5 s( 77.51%)p 0.01( 0.50%)d 0.28( 21.99%) 0.0000 0.0081 0.8710 0.1284 0.0000 -0.0008 -0.0070 0.0702 0.0000 0.0000 0.0010 0.0000 0.0000 -0.2245 0.4117 71. (0.00007) RY*( 6) N 5 s( 0.00%)p 1.00( 8.24%)d11.13( 91.76%) 72. (0.00001) RY*( 7) N 5 s( 99.67%)p 0.00( 0.00%)d 0.00( 0.33%) 73. (0.00002) RY*( 8) N 5 s( 4.49%)p 2.83( 12.69%)d18.46( 82.82%) 74. (0.00001) RY*( 9) N 5 s( 18.38%)p 0.00( 0.04%)d 4.44( 81.58%) 75. (0.00000) RY*(10) N 5 s( 0.00%)p 1.00( 15.37%)d 5.50( 84.63%) 76. (0.00567) RY*( 1) C 6 s( 0.22%)p99.99( 92.05%)d35.02( 7.73%) -0.0000 -0.0090 0.0461 0.0014 0.0368 0.6569 0.0127 0.6982 0.0000 0.0000 -0.2337 0.0000 0.0000 -0.1504 0.0064 77. (0.00259) RY*( 2) C 6 s( 0.06%)p99.99( 97.79%)d38.71( 2.16%) 0.0000 0.0156 0.0177 -0.0004 -0.0301 0.7054 0.0438 -0.6910 0.0000 0.0000 -0.1243 0.0000 0.0000 0.0690 0.0366 78. (0.00244) RY*( 3) C 6 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0292 0.6061 0.0000 -0.5259 0.5960 0.0000 0.0000 79. (0.00036) RY*( 4) C 6 s( 84.07%)p 0.00( 0.36%)d 0.19( 15.57%) 0.0000 0.0104 0.9158 0.0439 -0.0457 0.0355 0.0140 -0.0094 0.0000 0.0000 0.3475 0.0000 0.0000 -0.1536 0.1064 80. (0.00030) RY*( 5) C 6 s( 0.00%)p 1.00( 51.11%)d 0.96( 48.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.7149 0.0000 -0.0321 0.6985 0.0000 0.0000 81. (0.00016) RY*( 6) C 6 s( 11.09%)p 0.13( 1.43%)d 7.89( 87.48%) -0.0000 -0.0039 0.3299 0.0453 0.0135 -0.0883 -0.0265 0.0752 0.0000 0.0000 -0.4744 0.0000 0.0000 0.7986 -0.1095 82. (0.00005) RY*( 7) C 6 s( 87.64%)p 0.01( 0.68%)d 0.13( 11.67%) 83. (0.00002) RY*( 8) C 6 s( 12.78%)p 0.59( 7.55%)d 6.23( 79.67%) 84. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 12.21%)d 7.19( 87.79%) 85. (0.00001) RY*(10) C 6 s( 4.10%)p 0.10( 0.41%)d23.30( 95.49%) 86. (0.00447) RY*( 1) C 7 s( 0.04%)p99.99( 93.09%)d99.99( 6.87%) 0.0000 -0.0101 0.0160 -0.0054 0.0292 0.7529 -0.0133 -0.6025 0.0000 0.0000 0.2089 0.0000 0.0000 -0.1579 0.0113 87. (0.00193) RY*( 2) C 7 s( 0.08%)p99.99( 98.56%)d18.17( 1.37%) -0.0000 -0.0094 0.0208 -0.0153 -0.0136 0.6237 -0.0298 0.7717 0.0000 0.0000 0.0539 0.0000 0.0000 0.1036 -0.0045 88. (0.00036) RY*( 3) C 7 s( 0.00%)p 1.00( 20.07%)d 3.98( 79.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 -0.4480 0.0000 0.5680 0.6904 0.0000 0.0000 89. (0.00025) RY*( 4) C 7 s( 81.87%)p 0.01( 0.78%)d 0.21( 17.34%) -0.0000 0.0025 0.8985 0.1066 -0.0094 0.0140 0.0225 -0.0838 0.0000 0.0000 -0.0490 0.0000 0.0000 0.4094 0.0584 90. (0.00019) RY*( 5) C 7 s( 0.00%)p 1.00( 74.48%)d 0.34( 25.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.8630 0.0000 0.0730 0.4999 0.0000 0.0000 91. (0.00006) RY*( 6) C 7 s( 11.58%)p 0.11( 1.24%)d 7.53( 87.17%) 92. (0.00003) RY*( 7) C 7 s( 60.93%)p 0.01( 0.54%)d 0.63( 38.53%) 93. (0.00001) RY*( 8) C 7 s( 7.39%)p 0.79( 5.85%)d11.75( 86.76%) 94. (0.00002) RY*( 9) C 7 s( 0.00%)p 1.00( 5.50%)d17.19( 94.50%) 95. (0.00001) RY*(10) C 7 s( 38.15%)p 0.00( 0.04%)d 1.62( 61.81%) 96. (0.00060) RY*( 1) H 8 s(100.00%) -0.0017 1.0000 97. (0.00049) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 98. (0.00107) RY*( 1) H 10 s(100.00%) -0.0052 1.0000 99. (0.00049) RY*( 1) H 11 s(100.00%) -0.0013 1.0000 100. (0.00062) RY*( 1) H 12 s(100.00%) -0.0017 1.0000 101. (0.00060) RY*( 1) H 13 s(100.00%) -0.0001 1.0000 102. (0.00054) RY*( 1) H 14 s(100.00%) -0.0003 1.0000 103. (0.00054) RY*( 1) H 15 s(100.00%) -0.0003 1.0000 104. (0.01208) BD*( 1) C 1 - C 2 ( 53.17%) 0.7292* C 1 s( 25.13%)p 2.98( 74.81%)d 0.00( 0.06%) 0.0003 0.5011 -0.0127 -0.0001 -0.0001 0.0023 0.8649 0.0100 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0207 -0.0112 ( 46.83%) -0.6843* C 2 s( 32.31%)p 2.09( 67.66%)d 0.00( 0.03%) -0.0002 0.5684 0.0073 -0.0013 0.0001 0.0009 -0.8224 0.0164 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0137 -0.0098 105. (0.00291) BD*( 1) C 1 - H 13 ( 36.96%) 0.6080* C 1 s( 25.15%)p 2.97( 74.79%)d 0.00( 0.06%) 0.0001 -0.5015 -0.0025 0.0001 -0.8144 0.0131 0.2900 0.0184 0.0000 0.0000 0.0106 0.0000 -0.0000 -0.0178 0.0119 ( 63.04%) -0.7940* H 13 s(100.00%) -1.0000 -0.0001 106. (0.00435) BD*( 1) C 1 - H 14 ( 36.43%) 0.6035* C 1 s( 24.84%)p 3.02( 75.10%)d 0.00( 0.06%) 0.0001 -0.4984 -0.0033 -0.0001 0.4097 -0.0078 0.2883 0.0179 -0.7068 0.0043 -0.0056 0.0176 0.0075 -0.0039 -0.0131 ( 63.57%) -0.7973* H 14 s(100.00%) -1.0000 -0.0003 107. (0.00435) BD*( 1) C 1 - H 15 ( 36.43%) 0.6035* C 1 s( 24.84%)p 3.02( 75.10%)d 0.00( 0.06%) 0.0001 -0.4984 -0.0033 -0.0001 0.4097 -0.0078 0.2883 0.0179 0.7068 -0.0043 -0.0056 -0.0176 -0.0075 -0.0039 -0.0131 ( 63.57%) -0.7973* H 15 s(100.00%) -1.0000 -0.0003 108. (0.02006) BD*( 1) C 2 - C 3 ( 49.58%) 0.7041* C 2 s( 33.77%)p 1.96( 66.18%)d 0.00( 0.05%) 0.0001 -0.5811 0.0048 -0.0008 0.7074 0.0149 -0.4012 0.0148 -0.0000 -0.0000 0.0168 -0.0000 -0.0000 -0.0071 0.0113 ( 50.42%) -0.7101* C 3 s( 34.65%)p 1.88( 65.30%)d 0.00( 0.04%) -0.0000 -0.5887 0.0051 -0.0019 -0.6959 0.0052 0.4100 0.0258 -0.0000 -0.0000 0.0131 -0.0000 -0.0000 -0.0112 0.0122 109. (0.01914) BD*( 1) C 2 - C 7 ( 49.56%) 0.7040* C 2 s( 33.89%)p 1.95( 66.07%)d 0.00( 0.05%) 0.0001 -0.5821 0.0037 -0.0007 -0.7061 -0.0153 -0.4020 0.0150 -0.0000 -0.0000 -0.0169 -0.0000 -0.0000 -0.0069 0.0110 ( 50.44%) -0.7102* C 7 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) -0.0000 -0.5889 0.0053 -0.0018 0.6962 -0.0050 0.4090 0.0273 -0.0000 -0.0000 -0.0129 -0.0000 -0.0000 -0.0114 0.0121 110. (0.27114) BD*( 2) C 2 - C 7 ( 56.09%) 0.7490* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0004 0.0000 0.0111 0.0228 0.0000 0.0000 ( 43.91%) -0.6626* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0047 0.0000 -0.0201 0.0080 0.0000 0.0000 111. (0.01047) BD*( 1) C 3 - C 4 ( 50.14%) 0.7081* C 3 s( 33.14%)p 2.02( 66.81%)d 0.00( 0.05%) -0.0001 0.5756 -0.0126 -0.0004 -0.0054 -0.0320 0.8166 0.0150 0.0000 0.0000 0.0042 0.0000 0.0000 -0.0178 -0.0116 ( 49.86%) -0.7061* C 4 s( 37.97%)p 1.63( 61.98%)d 0.00( 0.04%) -0.0000 0.6162 -0.0010 0.0029 0.0215 -0.0305 -0.7864 -0.0072 0.0000 0.0000 -0.0050 0.0000 0.0000 -0.0169 -0.0107 112. (0.21910) BD*( 2) C 3 - C 4 ( 47.21%) 0.6871* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0055 -0.0000 -0.0136 -0.0179 -0.0000 -0.0000 ( 52.79%) -0.7266* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 0.0191 -0.0000 -0.0113 0.0202 -0.0000 -0.0000 113. (0.00896) BD*( 1) C 3 - H 12 ( 35.59%) 0.5966* C 3 s( 32.17%)p 2.11( 67.78%)d 0.00( 0.05%) -0.0004 0.5670 0.0132 -0.0012 -0.7172 0.0111 -0.4040 0.0122 -0.0000 -0.0000 0.0154 -0.0000 -0.0000 0.0095 -0.0124 ( 64.41%) -0.8026* H 12 s(100.00%) 1.0000 0.0017 114. (0.01627) BD*( 1) C 4 - N 5 ( 63.31%) 0.7957* C 4 s( 27.86%)p 2.58( 72.01%)d 0.00( 0.14%) -0.0001 0.5268 -0.0322 -0.0013 0.7285 0.0216 0.4312 0.0541 0.0000 0.0000 0.0276 0.0000 0.0000 0.0163 -0.0180 ( 36.69%) -0.6058* N 5 s( 35.74%)p 1.80( 64.22%)d 0.00( 0.03%) -0.0001 0.5978 -0.0028 0.0006 -0.7068 -0.0128 -0.3770 0.0195 0.0000 0.0000 0.0122 0.0000 0.0000 0.0055 -0.0128 115. (0.00701) BD*( 1) C 4 - H 11 ( 35.86%) 0.5988* C 4 s( 34.21%)p 1.92( 65.73%)d 0.00( 0.06%) -0.0003 0.5847 0.0168 -0.0017 -0.6813 0.0191 0.4389 -0.0111 -0.0000 -0.0000 -0.0193 -0.0000 -0.0000 0.0079 -0.0116 ( 64.14%) -0.8009* H 11 s(100.00%) 1.0000 0.0013 116. (0.01625) BD*( 1) N 5 - C 6 ( 36.70%) 0.6058* N 5 s( 35.72%)p 1.80( 64.24%)d 0.00( 0.03%) 0.0001 -0.5977 0.0028 -0.0006 -0.7070 -0.0128 0.3769 -0.0195 -0.0000 -0.0000 0.0122 -0.0000 -0.0000 -0.0055 0.0128 ( 63.30%) -0.7956* C 6 s( 27.85%)p 2.59( 72.01%)d 0.00( 0.14%) 0.0001 -0.5268 0.0322 0.0012 0.7284 0.0214 -0.4314 -0.0540 -0.0000 -0.0000 0.0276 -0.0000 -0.0000 -0.0163 0.0180 117. (0.53993) BD*( 2) N 5 - C 6 ( 26.85%) 0.5181* N 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 -0.0065 -0.0000 -0.0066 0.0118 -0.0000 -0.0000 ( 73.15%) -0.8553* C 6 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9993 -0.0058 -0.0000 0.0360 -0.0113 -0.0000 -0.0000 118. (0.01097) BD*( 1) N 5 - H 10 ( 24.90%) 0.4990* N 5 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) 0.0002 -0.5334 -0.0047 0.0011 -0.0001 0.0000 -0.8455 0.0111 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0165 0.0128 ( 75.10%) -0.8666* H 10 s(100.00%) -1.0000 -0.0052 119. (0.01084) BD*( 1) C 6 - C 7 ( 49.85%) 0.7060* C 6 s( 38.01%)p 1.63( 61.95%)d 0.00( 0.04%) -0.0000 0.6165 -0.0009 0.0029 -0.0215 0.0304 -0.7862 -0.0071 -0.0000 -0.0000 0.0050 -0.0000 -0.0000 -0.0169 -0.0107 ( 50.15%) -0.7082* C 7 s( 33.04%)p 2.03( 66.91%)d 0.00( 0.05%) -0.0001 0.5747 -0.0123 -0.0005 0.0056 0.0322 0.8172 0.0156 -0.0000 -0.0000 -0.0041 -0.0000 -0.0000 -0.0180 -0.0117 120. (0.00700) BD*( 1) C 6 - H 9 ( 35.86%) 0.5988* C 6 s( 34.18%)p 1.92( 65.76%)d 0.00( 0.06%) 0.0003 -0.5844 -0.0167 0.0018 -0.6814 0.0192 -0.4391 0.0111 -0.0000 -0.0000 -0.0193 -0.0000 -0.0000 -0.0079 0.0116 ( 64.14%) -0.8009* H 9 s(100.00%) -1.0000 -0.0013 121. (0.00917) BD*( 1) C 7 - H 8 ( 35.60%) 0.5966* C 7 s( 32.25%)p 2.10( 67.70%)d 0.00( 0.05%) 0.0004 -0.5677 -0.0131 0.0010 -0.7168 0.0112 0.4038 -0.0124 -0.0000 -0.0000 0.0154 -0.0000 -0.0000 -0.0097 0.0123 ( 64.40%) -0.8025* H 8 s(100.00%) -1.0000 -0.0017 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 ======================================================================================== 2. BD ( 1) C 1 - H 13 90.0 340.5 90.0 339.0 1.6 -- -- -- 3. BD ( 1) C 1 - H 14 35.3 215.3 35.7 217.3 1.3 -- -- -- 4. BD ( 1) C 1 - H 15 144.7 215.3 144.3 217.3 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 150.0 90.0 151.9 1.9 90.0 327.7 2.3 6. BD ( 1) C 2 - C 7 90.0 30.0 90.0 28.2 1.8 90.0 212.3 2.3 7. BD ( 2) C 2 - C 7 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 90.0 90.0 92.6 2.6 -- -- -- 9. BD ( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - N 5 90.0 30.0 90.0 32.9 2.9 90.0 206.4 3.6 12. BD ( 1) C 4 - H 11 90.0 150.0 90.0 147.1 2.9 -- -- -- 13. BD ( 1) N 5 - C 6 90.0 330.0 90.0 333.6 3.6 90.0 147.1 2.9 14. BD ( 2) N 5 - C 6 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 6 - C 7 90.0 270.0 -- -- -- 90.0 87.4 2.6 17. BD ( 1) C 6 - H 9 90.0 30.0 90.0 32.9 2.9 -- -- -- 110. BD*( 2) C 2 - C 7 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 5 - C 6 90.0 330.0 0.0 0.0 90.0 0.0 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 1.25 1.84 0.043 1. BD ( 1) C 1 - C 2 / 86. RY*( 1) C 7 1.20 1.84 0.042 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 2 - C 3 1.29 1.12 0.034 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 2 - C 7 1.30 1.12 0.034 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 3 - C 4 2.58 1.10 0.048 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 6 - C 7 2.56 1.10 0.047 2. BD ( 1) C 1 - H 13 /108. BD*( 1) C 2 - C 3 3.89 1.00 0.056 3. BD ( 1) C 1 - H 14 / 38. RY*( 3) C 2 0.58 1.69 0.028 3. BD ( 1) C 1 - H 14 /109. BD*( 1) C 2 - C 7 1.73 1.00 0.037 3. BD ( 1) C 1 - H 14 /110. BD*( 2) C 2 - C 7 3.65 0.49 0.040 4. BD ( 1) C 1 - H 15 / 38. RY*( 3) C 2 0.58 1.69 0.028 4. BD ( 1) C 1 - H 15 /109. BD*( 1) C 2 - C 7 1.73 1.00 0.037 4. BD ( 1) C 1 - H 15 /110. BD*( 2) C 2 - C 7 3.65 0.49 0.040 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.84 1.49 0.032 5. BD ( 1) C 2 - C 3 / 57. RY*( 2) C 4 1.87 1.38 0.046 5. BD ( 1) C 2 - C 3 / 86. RY*( 1) C 7 0.81 1.94 0.035 5. BD ( 1) C 2 - C 3 / 87. RY*( 2) C 7 0.60 1.44 0.026 5. BD ( 1) C 2 - C 3 /104. BD*( 1) C 1 - C 2 0.98 1.09 0.029 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 2 - C 7 1.93 1.23 0.043 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 3 - C 4 1.37 1.20 0.036 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - H 12 0.98 1.18 0.030 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 4 - H 11 1.62 1.16 0.039 5. BD ( 1) C 2 - C 3 /121. BD*( 1) C 7 - H 8 1.78 1.18 0.041 6. BD ( 1) C 2 - C 7 / 26. RY*( 1) C 1 0.64 1.49 0.028 6. BD ( 1) C 2 - C 7 / 46. RY*( 1) C 3 0.81 1.94 0.035 6. BD ( 1) C 2 - C 7 / 77. RY*( 2) C 6 1.85 1.38 0.045 6. BD ( 1) C 2 - C 7 /104. BD*( 1) C 1 - C 2 0.99 1.09 0.029 6. BD ( 1) C 2 - C 7 /108. BD*( 1) C 2 - C 3 1.98 1.22 0.044 6. BD ( 1) C 2 - C 7 /113. BD*( 1) C 3 - H 12 1.80 1.18 0.041 6. BD ( 1) C 2 - C 7 /119. BD*( 1) C 6 - C 7 1.40 1.20 0.037 6. BD ( 1) C 2 - C 7 /120. BD*( 1) C 6 - H 9 1.62 1.16 0.039 6. BD ( 1) C 2 - C 7 /121. BD*( 1) C 7 - H 8 1.02 1.18 0.031 7. BD ( 2) C 2 - C 7 / 48. RY*( 3) C 3 0.56 2.04 0.035 7. BD ( 2) C 2 - C 7 / 80. RY*( 5) C 6 1.49 1.43 0.047 7. BD ( 2) C 2 - C 7 / 90. RY*( 5) C 7 0.77 1.18 0.031 7. BD ( 2) C 2 - C 7 /106. BD*( 1) C 1 - H 14 1.47 0.74 0.034 7. BD ( 2) C 2 - C 7 /107. BD*( 1) C 1 - H 15 1.47 0.74 0.034 7. BD ( 2) C 2 - C 7 /112. BD*( 2) C 3 - C 4 14.42 0.25 0.057 7. BD ( 2) C 2 - C 7 /117. BD*( 2) N 5 - C 6 50.39 0.18 0.086 8. BD ( 1) C 3 - C 4 / 36. RY*( 1) C 2 0.96 1.96 0.039 8. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 1.73 1.65 0.048 8. BD ( 1) C 3 - C 4 / 66. RY*( 1) N 5 0.61 2.29 0.033 8. BD ( 1) C 3 - C 4 / 67. RY*( 2) N 5 0.84 1.87 0.035 8. BD ( 1) C 3 - C 4 /104. BD*( 1) C 1 - C 2 2.78 1.10 0.049 8. BD ( 1) C 3 - C 4 /108. BD*( 1) C 2 - C 3 1.78 1.23 0.042 8. BD ( 1) C 3 - C 4 /113. BD*( 1) C 3 - H 12 0.78 1.19 0.027 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - H 11 0.78 1.17 0.027 8. BD ( 1) C 3 - C 4 /118. BD*( 1) N 5 - H 10 2.01 1.06 0.041 9. BD ( 2) C 3 - C 4 / 43. RY*( 8) C 2 0.52 1.63 0.029 9. BD ( 2) C 3 - C 4 / 69. RY*( 4) N 5 0.90 1.13 0.031 9. BD ( 2) C 3 - C 4 /110. BD*( 2) C 2 - C 7 21.92 0.29 0.072 9. BD ( 2) C 3 - C 4 /112. BD*( 2) C 3 - C 4 1.63 0.27 0.019 9. BD ( 2) C 3 - C 4 /117. BD*( 2) N 5 - C 6 11.29 0.20 0.044 10. BD ( 1) C 3 - H 12 / 36. RY*( 1) C 2 1.50 1.78 0.046 10. BD ( 1) C 3 - H 12 / 56. RY*( 1) C 4 0.99 1.62 0.036 10. BD ( 1) C 3 - H 12 /108. BD*( 1) C 2 - C 3 0.98 1.05 0.029 10. BD ( 1) C 3 - H 12 /109. BD*( 1) C 2 - C 7 3.85 1.06 0.057 10. BD ( 1) C 3 - H 12 /111. BD*( 1) C 3 - C 4 0.64 1.03 0.023 10. BD ( 1) C 3 - H 12 /114. BD*( 1) C 4 - N 5 4.56 0.89 0.057 11. BD ( 1) C 4 - N 5 / 47. RY*( 2) C 3 1.05 1.57 0.036 11. BD ( 1) C 4 - N 5 / 76. RY*( 1) C 6 1.82 1.91 0.053 11. BD ( 1) C 4 - N 5 / 77. RY*( 2) C 6 0.74 1.50 0.030 11. BD ( 1) C 4 - N 5 /113. BD*( 1) C 3 - H 12 1.24 1.30 0.036 11. BD ( 1) C 4 - N 5 /116. BD*( 1) N 5 - C 6 0.74 1.18 0.026 11. BD ( 1) C 4 - N 5 /120. BD*( 1) C 6 - H 9 1.30 1.28 0.036 12. BD ( 1) C 4 - H 11 / 46. RY*( 1) C 3 1.08 1.80 0.040 12. BD ( 1) C 4 - H 11 / 66. RY*( 1) N 5 0.93 2.14 0.040 12. BD ( 1) C 4 - H 11 /108. BD*( 1) C 2 - C 3 3.26 1.09 0.053 12. BD ( 1) C 4 - H 11 /111. BD*( 1) C 3 - C 4 0.64 1.07 0.023 12. BD ( 1) C 4 - H 11 /116. BD*( 1) N 5 - C 6 3.57 0.93 0.051 13. BD ( 1) N 5 - C 6 / 56. RY*( 1) C 4 1.82 1.91 0.053 13. BD ( 1) N 5 - C 6 / 57. RY*( 2) C 4 0.74 1.50 0.030 13. BD ( 1) N 5 - C 6 / 87. RY*( 2) C 7 1.06 1.56 0.036 13. BD ( 1) N 5 - C 6 /114. BD*( 1) C 4 - N 5 0.74 1.18 0.026 13. BD ( 1) N 5 - C 6 /115. BD*( 1) C 4 - H 11 1.30 1.28 0.036 13. BD ( 1) N 5 - C 6 /121. BD*( 1) C 7 - H 8 1.25 1.30 0.036 14. BD ( 2) N 5 - C 6 / 58. RY*( 3) C 4 1.72 1.76 0.051 14. BD ( 2) N 5 - C 6 / 90. RY*( 5) C 7 0.62 1.28 0.026 14. BD ( 2) N 5 - C 6 /110. BD*( 2) C 2 - C 7 5.74 0.38 0.043 14. BD ( 2) N 5 - C 6 /112. BD*( 2) C 3 - C 4 18.17 0.36 0.073 15. BD ( 1) N 5 - H 10 / 56. RY*( 1) C 4 1.18 1.78 0.041 15. BD ( 1) N 5 - H 10 / 76. RY*( 1) C 6 1.18 1.78 0.041 15. BD ( 1) N 5 - H 10 /111. BD*( 1) C 3 - C 4 2.21 1.18 0.046 15. BD ( 1) N 5 - H 10 /119. BD*( 1) C 6 - C 7 2.21 1.18 0.046 16. BD ( 1) C 6 - C 7 / 36. RY*( 1) C 2 1.04 1.96 0.041 16. BD ( 1) C 6 - C 7 / 37. RY*( 2) C 2 1.76 1.65 0.048 16. BD ( 1) C 6 - C 7 / 66. RY*( 1) N 5 0.62 2.29 0.034 16. BD ( 1) C 6 - C 7 / 67. RY*( 2) N 5 0.83 1.87 0.035 16. BD ( 1) C 6 - C 7 /104. BD*( 1) C 1 - C 2 2.77 1.10 0.049 16. BD ( 1) C 6 - C 7 /109. BD*( 1) C 2 - C 7 1.76 1.24 0.042 16. BD ( 1) C 6 - C 7 /118. BD*( 1) N 5 - H 10 2.01 1.06 0.041 16. BD ( 1) C 6 - C 7 /120. BD*( 1) C 6 - H 9 0.78 1.17 0.027 16. BD ( 1) C 6 - C 7 /121. BD*( 1) C 7 - H 8 0.78 1.19 0.027 17. BD ( 1) C 6 - H 9 / 66. RY*( 1) N 5 0.93 2.14 0.040 17. BD ( 1) C 6 - H 9 / 86. RY*( 1) C 7 1.12 1.80 0.040 17. BD ( 1) C 6 - H 9 /109. BD*( 1) C 2 - C 7 3.29 1.09 0.053 17. BD ( 1) C 6 - H 9 /114. BD*( 1) C 4 - N 5 3.57 0.93 0.051 17. BD ( 1) C 6 - H 9 /119. BD*( 1) C 6 - C 7 0.64 1.07 0.023 18. BD ( 1) C 7 - H 8 / 36. RY*( 1) C 2 1.49 1.78 0.046 18. BD ( 1) C 7 - H 8 / 76. RY*( 1) C 6 0.99 1.62 0.036 18. BD ( 1) C 7 - H 8 /108. BD*( 1) C 2 - C 3 3.81 1.05 0.057 18. BD ( 1) C 7 - H 8 /109. BD*( 1) C 2 - C 7 1.01 1.06 0.029 18. BD ( 1) C 7 - H 8 /116. BD*( 1) N 5 - C 6 4.54 0.89 0.057 18. BD ( 1) C 7 - H 8 /119. BD*( 1) C 6 - C 7 0.65 1.03 0.023 19. CR ( 1) C 1 / 36. RY*( 1) C 2 1.08 11.29 0.099 19. CR ( 1) C 1 /102. RY*( 1) H 14 0.53 10.72 0.067 19. CR ( 1) C 1 /103. RY*( 1) H 15 0.53 10.72 0.067 19. CR ( 1) C 1 /108. BD*( 1) C 2 - C 3 0.60 10.56 0.071 19. CR ( 1) C 1 /109. BD*( 1) C 2 - C 7 0.59 10.56 0.071 20. CR ( 1) C 2 / 28. RY*( 3) C 1 1.13 10.78 0.099 20. CR ( 1) C 2 / 47. RY*( 2) C 3 1.62 10.85 0.118 20. CR ( 1) C 2 / 87. RY*( 2) C 7 1.57 10.84 0.117 20. CR ( 1) C 2 /111. BD*( 1) C 3 - C 4 0.56 10.60 0.069 20. CR ( 1) C 2 /113. BD*( 1) C 3 - H 12 0.52 10.58 0.066 20. CR ( 1) C 2 /119. BD*( 1) C 6 - C 7 0.57 10.60 0.070 20. CR ( 1) C 2 /121. BD*( 1) C 7 - H 8 0.53 10.58 0.067 21. CR ( 1) C 3 / 36. RY*( 1) C 2 0.62 11.33 0.075 21. CR ( 1) C 3 / 37. RY*( 2) C 2 1.92 11.02 0.130 21. CR ( 1) C 3 / 56. RY*( 1) C 4 0.69 11.18 0.078 21. CR ( 1) C 3 / 57. RY*( 2) C 4 1.07 10.76 0.096 21. CR ( 1) C 3 /100. RY*( 1) H 12 0.57 10.66 0.070 21. CR ( 1) C 3 /104. BD*( 1) C 1 - C 2 0.67 10.47 0.075 21. CR ( 1) C 3 /109. BD*( 1) C 2 - C 7 0.78 10.61 0.081 21. CR ( 1) C 3 /114. BD*( 1) C 4 - N 5 0.54 10.45 0.067 22. CR ( 1) C 4 / 47. RY*( 2) C 3 1.12 10.91 0.099 22. CR ( 1) C 4 / 49. RY*( 4) C 3 0.64 11.25 0.076 22. CR ( 1) C 4 / 67. RY*( 2) N 5 0.51 11.32 0.068 22. CR ( 1) C 4 / 99. RY*( 1) H 11 0.63 10.71 0.073 22. CR ( 1) C 4 /108. BD*( 1) C 2 - C 3 0.64 10.68 0.074 22. CR ( 1) C 4 /111. BD*( 1) C 3 - C 4 0.54 10.66 0.068 22. CR ( 1) C 4 /116. BD*( 1) N 5 - C 6 0.86 10.52 0.085 22. CR ( 1) C 4 /118. BD*( 1) N 5 - H 10 0.59 10.50 0.070 23. CR ( 1) N 5 / 57. RY*( 2) C 4 1.89 14.98 0.150 23. CR ( 1) N 5 / 77. RY*( 2) C 6 1.90 14.98 0.151 24. CR ( 1) C 6 / 67. RY*( 2) N 5 0.51 11.32 0.068 24. CR ( 1) C 6 / 87. RY*( 2) C 7 1.31 10.90 0.107 24. CR ( 1) C 6 / 89. RY*( 4) C 7 0.52 11.38 0.069 24. CR ( 1) C 6 / 97. RY*( 1) H 9 0.63 10.71 0.073 24. CR ( 1) C 6 /109. BD*( 1) C 2 - C 7 0.64 10.68 0.074 24. CR ( 1) C 6 /114. BD*( 1) C 4 - N 5 0.86 10.52 0.085 24. CR ( 1) C 6 /118. BD*( 1) N 5 - H 10 0.59 10.50 0.070 24. CR ( 1) C 6 /119. BD*( 1) C 6 - C 7 0.55 10.66 0.068 25. CR ( 1) C 7 / 36. RY*( 1) C 2 0.54 11.33 0.070 25. CR ( 1) C 7 / 37. RY*( 2) C 2 2.04 11.02 0.134 25. CR ( 1) C 7 / 76. RY*( 1) C 6 0.68 11.18 0.078 25. CR ( 1) C 7 / 77. RY*( 2) C 6 1.06 10.76 0.095 25. CR ( 1) C 7 / 96. RY*( 1) H 8 0.58 10.67 0.070 25. CR ( 1) C 7 /104. BD*( 1) C 1 - C 2 0.67 10.47 0.075 25. CR ( 1) C 7 /108. BD*( 1) C 2 - C 3 0.79 10.61 0.082 25. CR ( 1) C 7 /116. BD*( 1) N 5 - C 6 0.54 10.45 0.067 110. BD*( 2) C 2 - C 7 / 43. RY*( 8) C 2 0.65 1.34 0.072 110. BD*( 2) C 2 - C 7 / 88. RY*( 3) C 7 0.65 1.62 0.079 110. BD*( 2) C 2 - C 7 /106. BD*( 1) C 1 - H 14 0.55 0.48 0.039 110. BD*( 2) C 2 - C 7 /107. BD*( 1) C 1 - H 15 0.55 0.48 0.039 112. BD*( 2) C 3 - C 4 / 50. RY*( 5) C 3 1.40 0.87 0.094 112. BD*( 2) C 3 - C 4 / 60. RY*( 5) C 4 1.10 1.17 0.097 112. BD*( 2) C 3 - C 4 /110. BD*( 2) C 2 - C 7 98.46 0.02 0.077 117. BD*( 2) N 5 - C 6 / 68. RY*( 3) N 5 0.71 1.91 0.063 117. BD*( 2) N 5 - C 6 / 69. RY*( 4) N 5 1.07 0.93 0.054 117. BD*( 2) N 5 - C 6 / 78. RY*( 3) C 6 2.60 1.46 0.106 117. BD*( 2) N 5 - C 6 / 90. RY*( 5) C 7 0.91 1.00 0.052 117. BD*( 2) N 5 - C 6 /110. BD*( 2) C 2 - C 7 37.44 0.09 0.082 117. BD*( 2) N 5 - C 6 /112. BD*( 2) C 3 - C 4 20.66 0.07 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8N) 1. BD ( 1) C 1 - C 2 1.98367 -0.77833 111(v),119(v),109(g),108(g) 46(v),86(v) 2. BD ( 1) C 1 - H 13 1.98994 -0.65656 108(v) 3. BD ( 1) C 1 - H 14 1.97112 -0.65633 110(v),109(v),38(v) 4. BD ( 1) C 1 - H 15 1.97112 -0.65633 110(v),109(v),38(v) 5. BD ( 1) C 2 - C 3 1.98159 -0.88157 109(g),57(v),121(v),115(v) 111(g),113(g),104(g),26(v) 86(v),87(v) 6. BD ( 1) C 2 - C 7 1.98187 -0.88150 108(g),77(v),113(v),120(v) 119(g),121(g),104(g),46(v) 26(v) 7. BD ( 2) C 2 - C 7 1.52602 -0.43169 117(v),112(v),80(v),106(v) 107(v),90(g),48(v) 8. BD ( 1) C 3 - C 4 1.98465 -0.89123 104(v),118(v),108(g),37(v) 36(v),67(v),113(g),115(g) 66(v) 9. BD ( 2) C 3 - C 4 1.64520 -0.45007 110(v),117(v),112(g),69(v) 43(v) 10. BD ( 1) C 3 - H 12 1.97880 -0.71090 114(v),109(v),36(v),56(v) 108(g),111(g) 11. BD ( 1) C 4 - N 5 1.99127 -1.00054 76(v),120(v),113(v),47(v) 77(v),116(g) 12. BD ( 1) C 4 - H 11 1.98489 -0.74292 116(v),108(v),46(v),66(v) 111(g) 13. BD ( 1) N 5 - C 6 1.99124 -1.00049 56(v),115(v),121(v),87(v) 57(v),114(g) 14. BD ( 2) N 5 - C 6 1.83316 -0.53763 112(v),110(v),58(v),90(v) 15. BD ( 1) N 5 - H 10 1.98966 -0.86240 111(v),119(v),56(v),76(v) 16. BD ( 1) C 6 - C 7 1.98471 -0.89148 104(v),118(v),37(v),109(g) 36(v),67(v),121(g),120(g) 66(v) 17. BD ( 1) C 6 - H 9 1.98487 -0.74316 114(v),109(v),86(v),66(v) 119(g) 18. BD ( 1) C 7 - H 8 1.97899 -0.71086 116(v),108(v),36(v),109(g) 76(v),119(g) 19. CR ( 1) C 1 1.99938 -10.21583 36(v),108(v),109(v),102(v) 103(v) 20. CR ( 1) C 2 1.99909 -10.27908 47(v),87(v),28(v),119(v) 111(v),121(v),113(v) 21. CR ( 1) C 3 1.99905 -10.26239 37(v),57(v),109(v),56(v) 104(v),36(v),100(v),114(v) 22. CR ( 1) C 4 1.99920 -10.33627 47(v),116(v),108(v),49(v) 99(v),118(v),111(g),67(v) 23. CR ( 1) N 5 1.99943 -14.47721 77(v),57(v) 24. CR ( 1) C 6 1.99920 -10.33648 87(v),114(v),109(v),97(v) 118(v),119(g),89(v),67(v) 25. CR ( 1) C 7 1.99905 -10.26227 37(v),77(v),108(v),76(v) 104(v),96(v),116(v),36(v) 26. RY*( 1) C 1 0.00261 0.61183 27. RY*( 2) C 1 0.00056 0.97896 28. RY*( 3) C 1 0.00035 0.49901 29. RY*( 4) C 1 0.00002 2.09300 30. RY*( 5) C 1 0.00001 1.02525 31. RY*( 6) C 1 0.00000 1.84321 32. RY*( 7) C 1 0.00001 1.81143 33. RY*( 8) C 1 0.00001 1.30254 34. RY*( 9) C 1 0.00001 4.00751 35. RY*( 10) C 1 0.00000 1.92558 36. RY*( 1) C 2 0.00557 1.07044 37. RY*( 2) C 2 0.00329 0.76103 38. RY*( 3) C 2 0.00118 1.03677 39. RY*( 4) C 2 0.00056 1.67841 40. RY*( 5) C 2 0.00041 1.73498 41. RY*( 6) C 2 0.00025 1.25971 42. RY*( 7) C 2 0.00006 2.58957 43. RY*( 8) C 2 0.00004 1.17636 44. RY*( 9) C 2 0.00003 3.08965 45. RY*( 10) C 2 0.00001 2.47767 46. RY*( 1) C 3 0.00451 1.05998 47. RY*( 2) C 3 0.00200 0.57438 48. RY*( 3) C 3 0.00034 1.60567 49. RY*( 4) C 3 0.00026 0.91707 50. RY*( 5) C 3 0.00015 0.69313 51. RY*( 6) C 3 0.00006 2.09606 52. RY*( 7) C 3 0.00003 3.25937 53. RY*( 8) C 3 0.00002 2.09562 54. RY*( 9) C 3 0.00001 1.46429 55. RY*( 10) C 3 0.00001 2.66377 56. RY*( 1) C 4 0.00564 0.91325 57. RY*( 2) C 4 0.00260 0.49914 58. RY*( 3) C 4 0.00151 1.21787 59. RY*( 4) C 4 0.00036 0.90645 60. RY*( 5) C 4 0.00030 0.99393 61. RY*( 6) C 4 0.00016 1.90696 62. RY*( 7) C 4 0.00005 3.72164 63. RY*( 8) C 4 0.00001 2.01934 64. RY*( 9) C 4 0.00000 1.44687 65. RY*( 10) C 4 0.00001 2.07078 66. RY*( 1) N 5 0.00310 1.39455 67. RY*( 2) N 5 0.00126 0.97985 68. RY*( 3) N 5 0.00078 1.65836 69. RY*( 4) N 5 0.00055 0.67846 70. RY*( 5) N 5 0.00013 1.27666 71. RY*( 6) N 5 0.00007 2.02246 72. RY*( 7) N 5 0.00001 3.50112 73. RY*( 8) N 5 0.00002 1.80439 74. RY*( 9) N 5 0.00001 2.06597 75. RY*( 10) N 5 0.00000 1.41747 76. RY*( 1) C 6 0.00567 0.91292 77. RY*( 2) C 6 0.00259 0.49833 78. RY*( 3) C 6 0.00244 1.20664 79. RY*( 4) C 6 0.00036 0.90550 80. RY*( 5) C 6 0.00030 0.99809 81. RY*( 6) C 6 0.00016 1.90253 82. RY*( 7) C 6 0.00005 3.73812 83. RY*( 8) C 6 0.00002 2.02869 84. RY*( 9) C 6 0.00000 1.44853 85. RY*( 10) C 6 0.00001 2.04559 86. RY*( 1) C 7 0.00447 1.05714 87. RY*( 2) C 7 0.00193 0.56046 88. RY*( 3) C 7 0.00036 1.45925 89. RY*( 4) C 7 0.00025 1.04243 90. RY*( 5) C 7 0.00019 0.74630 91. RY*( 6) C 7 0.00006 1.99598 92. RY*( 7) C 7 0.00003 3.28833 93. RY*( 8) C 7 0.00001 1.96919 94. RY*( 9) C 7 0.00002 1.55168 95. RY*( 10) C 7 0.00001 2.74817 96. RY*( 1) H 8 0.00060 0.41116 97. RY*( 1) H 9 0.00049 0.37628 98. RY*( 1) H 10 0.00107 0.38914 99. RY*( 1) H 11 0.00049 0.37656 100. RY*( 1) H 12 0.00062 0.40078 101. RY*( 1) H 13 0.00060 0.51883 102. RY*( 1) H 14 0.00054 0.50242 103. RY*( 1) H 15 0.00054 0.50242 104. BD*( 1) C 1 - C 2 0.01208 0.21006 105. BD*( 1) C 1 - H 13 0.00291 0.31414 106. BD*( 1) C 1 - H 14 0.00435 0.31330 107. BD*( 1) C 1 - H 15 0.00435 0.31330 108. BD*( 1) C 2 - C 3 0.02006 0.34301 109. BD*( 1) C 2 - C 7 0.01914 0.34549 110. BD*( 2) C 2 - C 7 0.27114 -0.16251 112(v),117(v),88(g),43(g) 106(v),107(v) 111. BD*( 1) C 3 - C 4 0.01047 0.32249 112. BD*( 2) C 3 - C 4 0.21910 -0.18097 110(v),117(v),50(g),60(g) 113. BD*( 1) C 3 - H 12 0.00896 0.29726 114. BD*( 1) C 4 - N 5 0.01627 0.18326 115. BD*( 1) C 4 - H 11 0.00701 0.28285 116. BD*( 1) N 5 - C 6 0.01625 0.18322 117. BD*( 2) N 5 - C 6 0.53993 -0.25456 110(v),112(v),78(g),69(g) 90(v),68(g) 118. BD*( 1) N 5 - H 10 0.01097 0.16570 119. BD*( 1) C 6 - C 7 0.01084 0.32211 120. BD*( 1) C 6 - H 9 0.00700 0.28250 121. BD*( 1) C 7 - H 8 0.00917 0.29715 ------------------------------- Total Lewis 48.74719 ( 97.4944%) Valence non-Lewis 1.19000 ( 2.3800%) Rydberg non-Lewis 0.06281 ( 0.1256%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C6H8N1(1+)\AVANAARTSEN\03-Mar- 2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectiv ity\\C6H8N(+1)\\1,1\C\C,1,1.54\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,1 80.,0\N,4,1.4245,3,120.,2,0.,0\C,5,1.4245,4,120.,3,0.,0\C,2,1.4245,3,1 20.,4,0.,0\H,7,1.09,2,120.,3,-180.,0\H,6,1.09,7,120.,2,180.,0\H,5,1.07 ,4,120.,3,-179.9999985,0\H,4,1.09,3,120.,2,180.,0\H,3,1.09,4,120.,5,-1 79.9999988,0\H,1,1.09,2,109.47122063,3,-180.,0\H,1,1.09,2,109.47122063 ,3,-60.,0\H,1,1.09,2,109.47122063,3,60.,0\\Version=ES64L-G16RevB.01\St ate=1-A'\HF=-287.9653835\RMSD=2.902e-09\Dipole=0.0270178,0.,1.1447852\ Quadrupole=1.3222039,-10.2004526,8.8782487,0.,-0.1718637,0.\PG=CS [SG( C6H6N1),X(H2)]\\@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 0 minutes 37.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 37.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 16:49:01 2019.