Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/574841/Gau-29175.inp" -scrdir="/scratch/webmo-13362/574841/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29176. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------------------- C7H6 2-methylbenzene Cs ----------------------- 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 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 5 B7 6 A6 7 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 4 A8 5 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.50331 B2 1.41731 B3 1.40727 B4 1.41122 B5 1.38624 B6 1.39047 B7 1.08505 B8 1.08822 B9 1.08881 B10 1.09662 B11 1.0942 B12 1.09662 A1 123.83327 A2 123.41065 A3 122.51027 A4 110.09094 A5 108.68305 A6 127.20534 A7 118.68151 A8 118.56925 A9 111.11849 A10 111.14824 A11 111.11849 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 -120.43597 D9 0. D10 120.43597 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 1.503305 3 6 0 1.177308 0.000000 2.292435 4 6 0 1.166928 0.000000 3.699665 5 6 0 -0.028712 0.000000 4.449330 6 6 0 -1.123742 0.000000 3.599282 7 6 0 -1.103377 0.000000 2.349457 8 1 0 -0.040379 0.000000 5.534313 9 1 0 2.117742 0.000000 4.228972 10 1 0 2.137363 0.000000 1.778809 11 1 0 -0.518210 0.881999 -0.395110 12 1 0 1.020507 0.000000 -0.394768 13 1 0 -0.518210 -0.881999 -0.395110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503305 0.000000 3 C 2.577074 1.417314 0.000000 4 C 3.879336 2.487110 1.407269 0.000000 5 C 4.449422 2.946164 2.471170 1.411223 0.000000 6 C 3.770627 2.378216 2.646258 2.292868 1.386244 7 C 2.595649 1.390473 2.281398 2.641467 2.358892 8 H 5.534460 4.031210 3.463024 2.196252 1.085046 9 H 4.729591 3.451679 2.152810 1.088215 2.157735 10 H 2.780734 2.155045 1.088814 2.152076 3.438540 11 H 1.096620 2.156489 3.297818 4.514953 4.948346 12 H 1.094201 2.155021 2.691774 4.097051 4.956425 13 H 1.096620 2.156489 3.297818 4.514953 4.948346 6 7 8 9 10 6 C 0.000000 7 C 1.249990 0.000000 8 H 2.217662 3.357569 0.000000 9 H 3.302079 3.729368 2.522182 0.000000 10 H 3.734826 3.290598 4.341240 2.450241 0.000000 11 H 4.135185 2.941597 6.013676 5.395210 3.543432 12 H 4.533237 3.470109 6.023245 4.752146 2.443728 13 H 4.135185 2.941597 6.013676 5.395210 3.543432 11 12 13 11 H 0.000000 12 H 1.773576 0.000000 13 H 1.763998 1.773576 0.000000 Stoichiometry C7H6 Framework group CS[SG(C7H4),X(H2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155215 2.449523 -0.000000 2 6 0 0.000000 0.954252 -0.000000 3 6 0 1.089539 0.047784 -0.000000 4 6 0 0.933919 -1.350854 -0.000000 5 6 0 -0.332733 -1.973063 0.000000 6 6 0 -1.334144 -1.014497 0.000000 7 6 0 -1.184845 0.226545 0.000000 8 1 0 -0.456361 -3.051043 0.000000 9 1 0 1.825001 -1.975502 -0.000000 10 1 0 2.097494 0.459540 -0.000000 11 1 0 -0.319431 2.896026 0.881999 12 1 0 1.211027 2.736815 -0.000000 13 1 0 -0.319431 2.896026 -0.881999 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7677659 2.4670848 1.8285192 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.0025173017 Hartrees. NAtoms= 13 NActive= 13 NUniq= 12 SFac= 1.17D+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= 117 RedAO= T EigKep= 6.36D-04 NBF= 87 30 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 87 30 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=36470442. 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) = -270.230191310 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0100 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.22527 -10.21412 -10.19903 -10.19726 -10.19134 Alpha occ. eigenvalues -- -10.19086 -10.18909 -0.86486 -0.77723 -0.73450 Alpha occ. eigenvalues -- -0.69566 -0.59083 -0.57823 -0.49502 -0.46164 Alpha occ. eigenvalues -- -0.43787 -0.42564 -0.39912 -0.38159 -0.37412 Alpha occ. eigenvalues -- -0.36395 -0.25417 -0.25371 -0.24727 Alpha virt. eigenvalues -- -0.06511 -0.01297 0.02075 0.10309 0.12249 Alpha virt. eigenvalues -- 0.14920 0.14966 0.16607 0.18746 0.21026 Alpha virt. eigenvalues -- 0.22794 0.28780 0.31723 0.35342 0.37888 Alpha virt. eigenvalues -- 0.45095 0.48735 0.50011 0.51350 0.52535 Alpha virt. eigenvalues -- 0.55323 0.56863 0.59459 0.59967 0.61654 Alpha virt. eigenvalues -- 0.62831 0.63819 0.66677 0.67625 0.70312 Alpha virt. eigenvalues -- 0.71749 0.72978 0.75832 0.78489 0.83368 Alpha virt. eigenvalues -- 0.84415 0.85195 0.87548 0.89416 0.91251 Alpha virt. eigenvalues -- 0.93766 0.95037 0.98333 1.07753 1.10284 Alpha virt. eigenvalues -- 1.14823 1.17270 1.26177 1.28342 1.32846 Alpha virt. eigenvalues -- 1.34600 1.44401 1.44828 1.47988 1.52988 Alpha virt. eigenvalues -- 1.56391 1.67486 1.73439 1.78051 1.79514 Alpha virt. eigenvalues -- 1.85684 1.87621 1.89263 1.95075 2.03457 Alpha virt. eigenvalues -- 2.08605 2.12205 2.15640 2.16945 2.21816 Alpha virt. eigenvalues -- 2.24032 2.25703 2.29344 2.33699 2.37409 Alpha virt. eigenvalues -- 2.46658 2.47888 2.55381 2.69666 2.73141 Alpha virt. eigenvalues -- 2.74550 2.79171 2.82226 2.84758 3.12743 Alpha virt. eigenvalues -- 3.40223 4.06971 4.10188 4.12173 4.24714 Alpha virt. eigenvalues -- 4.34453 4.39383 4.69293 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.22527 -10.21412 -10.19903 -10.19726 -10.19134 1 1 C 1S 0.00358 0.00000 -0.00011 -0.00053 -0.00380 2 2S 0.00007 -0.00002 -0.00009 -0.00016 -0.00036 3 2PX -0.00004 -0.00000 -0.00000 -0.00002 0.00003 4 2PY 0.00035 -0.00003 0.00002 -0.00003 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00196 0.00081 -0.00012 0.00155 0.00106 7 3PX 0.00030 -0.00006 0.00005 -0.00029 -0.00029 8 3PY -0.00132 -0.00029 -0.00005 -0.00053 -0.00053 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00015 0.00000 -0.00002 0.00002 -0.00001 11 4YY -0.00054 0.00001 0.00001 0.00005 0.00004 12 4ZZ -0.00007 0.00000 -0.00004 -0.00004 -0.00001 13 4XY -0.00004 0.00000 -0.00001 0.00002 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.99284 0.00019 -0.00125 -0.00846 -0.00344 17 2S 0.04927 -0.00017 -0.00001 -0.00098 -0.00036 18 2PX -0.00033 0.00003 -0.00007 -0.00023 0.00011 19 2PY -0.00024 0.00004 0.00007 0.00030 0.00016 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01904 0.00301 -0.00260 0.00804 -0.00015 22 3PX 0.00018 -0.00019 0.00031 0.00134 -0.00026 23 3PY 0.00320 -0.00227 0.00153 -0.00496 -0.00081 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00897 0.00000 0.00001 -0.00036 -0.00007 26 4YY -0.00893 -0.00002 -0.00001 -0.00022 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4XX 0.00655 11 4YY -0.00089 12 4ZZ 0.00490 13 4XY 0.00502 14 4XZ 0.00531 15 4YZ 0.00804 16 2 C 1S 1.99194 17 2S 0.71925 18 2PX 0.70171 19 2PY 0.75512 20 2PZ 0.58042 21 3S 0.47319 22 3PX 0.15168 23 3PY 0.08273 24 3PZ 0.39523 25 4XX -0.00084 26 4YY 0.00506 27 4ZZ -0.02405 28 4XY 0.01605 29 4XZ 0.00568 30 4YZ 0.00670 31 3 C 1S 1.99190 32 2S 0.71267 33 2PX 0.73026 34 2PY 0.74847 35 2PZ 0.57966 36 3S 0.52443 37 3PX 0.23939 38 3PY 0.19406 39 3PZ 0.44804 40 4XX 0.01066 41 4YY 0.00278 42 4ZZ -0.02462 43 4XY 0.01208 44 4XZ 0.00245 45 4YZ 0.00547 46 4 C 1S 1.99189 47 2S 0.71441 48 2PX 0.73701 49 2PY 0.74979 50 2PZ 0.56913 51 3S 0.51840 52 3PX 0.20714 53 3PY 0.19775 54 3PZ 0.43187 55 4XX 0.00769 56 4YY 0.00404 57 4ZZ -0.02468 58 4XY 0.01348 59 4XZ 0.00351 60 4YZ 0.00481 61 5 C 1S 1.99188 62 2S 0.71332 63 2PX 0.70311 64 2PY 0.75981 65 2PZ 0.58866 66 3S 0.53458 67 3PX 0.21623 68 3PY 0.19786 69 3PZ 0.43808 70 4XX -0.00083 71 4YY 0.01750 72 4ZZ -0.02490 73 4XY 0.01188 74 4XZ 0.00551 75 4YZ 0.00286 76 6 C 1S 1.99202 77 2S 0.70977 78 2PX 0.60515 79 2PY 0.83212 80 2PZ 0.58256 81 3S 0.53093 82 3PX 0.31738 83 3PY 0.09171 84 3PZ 0.36801 85 4XX -0.01295 86 4YY 0.00572 87 4ZZ -0.02290 88 4XY 0.01057 89 4XZ 0.00316 90 4YZ 0.00829 91 7 C 1S 1.99203 92 2S 0.70900 93 2PX 0.59732 94 2PY 0.83090 95 2PZ 0.59564 96 3S 0.54381 97 3PX 0.29198 98 3PY 0.12308 99 3PZ 0.37687 100 4XX -0.00714 101 4YY 0.00208 102 4ZZ -0.02298 103 4XY 0.00849 104 4XZ 0.00383 105 4YZ 0.00703 106 8 H 1S 0.53111 107 2S 0.32606 108 9 H 1S 0.53051 109 2S 0.33135 110 10 H 1S 0.53091 111 2S 0.33637 112 11 H 1S 0.52230 113 2S 0.30601 114 12 H 1S 0.52646 115 2S 0.31600 116 13 H 1S 0.52230 117 2S 0.30601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219848 0.340558 -0.061679 0.006533 -0.000023 0.007891 2 C 0.340558 4.616798 0.571902 -0.024003 -0.022490 -0.042408 3 C -0.061679 0.571902 4.968992 0.531552 -0.033472 -0.070317 4 C 0.006533 -0.024003 0.531552 4.923181 0.551267 -0.045237 5 C -0.000023 -0.022490 -0.033472 0.551267 4.860511 0.545862 6 C 0.007891 -0.042408 -0.070317 -0.045237 0.545862 4.924603 7 C -0.072080 0.537920 -0.043884 -0.070244 -0.060401 0.733245 8 H 0.000011 0.000287 0.003617 -0.050481 0.353086 -0.039960 9 H -0.000117 0.003463 -0.034494 0.345181 -0.043142 0.006103 10 H -0.007353 -0.043176 0.344382 -0.041302 0.004301 0.002196 11 H 0.364957 -0.026046 0.000708 -0.000154 0.000017 -0.000090 12 H 0.358234 -0.026868 -0.000323 0.000104 0.000021 -0.000246 13 H 0.364957 -0.026046 0.000708 -0.000154 0.000017 -0.000090 7 8 9 10 11 12 1 C -0.072080 0.000011 -0.000117 -0.007353 0.364957 0.358234 2 C 0.537920 0.000287 0.003463 -0.043176 -0.026046 -0.026868 3 C -0.043884 0.003617 -0.034494 0.344382 0.000708 -0.000323 4 C -0.070244 -0.050481 0.345181 -0.041302 -0.000154 0.000104 5 C -0.060401 0.353086 -0.043142 0.004301 0.000017 0.000021 6 C 0.733245 -0.039960 0.006103 0.002196 -0.000090 -0.000246 7 C 5.009962 0.006194 0.002612 0.007815 -0.001439 0.003688 8 H 0.006194 0.587146 -0.002637 -0.000098 -0.000000 -0.000000 9 H 0.002612 -0.002637 0.587039 -0.002137 0.000001 -0.000014 10 H 0.007815 -0.000098 -0.002137 0.597156 0.000064 0.005366 11 H -0.001439 -0.000000 0.000001 0.000064 0.548154 -0.026712 12 H 0.003688 -0.000000 -0.000014 0.005366 -0.026712 0.555922 13 H -0.001439 -0.000000 0.000001 0.000064 -0.031153 -0.026712 13 1 C 0.364957 2 C -0.026046 3 C 0.000708 4 C -0.000154 5 C 0.000017 6 C -0.000090 7 C -0.001439 8 H -0.000000 9 H 0.000001 10 H 0.000064 11 H -0.031153 12 H -0.026712 13 H 0.548154 Mulliken charges: 1 1 C -0.521736 2 C 0.140107 3 C -0.177693 4 C -0.126243 5 C -0.155552 6 C -0.021553 7 C -0.051950 8 H 0.142835 9 H 0.138139 10 H 0.132723 11 H 0.171692 12 H 0.157541 13 H 0.171692 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020812 2 C 0.140107 3 C -0.044971 4 C 0.011896 5 C -0.012717 6 C -0.021553 7 C -0.051950 Electronic spatial extent (au): = 671.2371 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.4165 Z= 0.0000 Tot= 1.4564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3775 YY= -34.7940 ZZ= -42.8835 XY= -0.5026 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0259 YY= 4.5577 ZZ= -3.5318 XY= -0.5026 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.9682 YYY= -3.9699 ZZZ= 0.0000 XYY= 1.5642 XXY= 0.6100 XXZ= -0.0000 XZZ= -0.0907 YZZ= 3.5196 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -251.9774 YYYY= -583.8917 ZZZZ= -50.7965 XXXY= -17.4990 XXXZ= -0.0000 YYYX= -16.3478 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -140.9099 XXZZ= -53.8484 YYZZ= -114.6864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4291 N-N= 2.500025173017D+02 E-N=-1.125191018553D+03 KE= 2.675576024378D+02 Symmetry A' KE= 2.590769473669D+02 Symmetry A" KE= 8.480655070853D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.225266 15.883868 2 O -10.214122 15.882223 3 O -10.199026 15.880051 4 O -10.197260 15.882835 5 O -10.191339 15.868540 6 O -10.190859 15.881725 7 O -10.189088 15.887916 8 O -0.864861 1.527823 9 O -0.777235 1.529691 10 O -0.734496 1.731832 11 O -0.695665 1.494749 12 O -0.590828 1.574528 13 O -0.578229 1.470942 14 O -0.495018 1.088712 15 O -0.461636 1.311958 16 O -0.437866 1.353794 17 O -0.425639 0.935258 18 O -0.399118 1.233622 19 O -0.381587 1.350829 20 O -0.374117 1.349435 21 O -0.363950 0.985856 22 O -0.254175 1.353400 23 O -0.253710 1.159580 24 O -0.247268 1.159634 25 V -0.065109 1.559161 26 V -0.012966 1.392823 27 V 0.020751 1.383260 28 V 0.103094 0.927890 29 V 0.122493 1.020303 30 V 0.149197 1.210681 31 V 0.149658 0.980291 32 V 0.166066 1.058855 33 V 0.187462 1.257793 34 V 0.210257 1.481772 35 V 0.227942 1.721466 36 V 0.287805 1.544537 37 V 0.317231 1.522995 38 V 0.353420 1.853481 39 V 0.378880 1.777984 40 V 0.450947 1.520854 41 V 0.487354 2.180140 42 V 0.500114 1.715588 43 V 0.513496 1.903982 44 V 0.525350 2.109091 45 V 0.553225 1.850935 46 V 0.568626 1.850149 47 V 0.594593 1.982752 48 V 0.599668 2.066842 49 V 0.616535 2.128069 50 V 0.628305 2.166720 51 V 0.638192 2.053567 52 V 0.666774 2.106523 53 V 0.676246 2.210711 54 V 0.703117 2.241100 55 V 0.717493 2.113310 56 V 0.729781 2.505894 57 V 0.758321 2.519644 58 V 0.784889 2.256416 59 V 0.833683 2.774240 60 V 0.844155 2.177590 61 V 0.851946 2.580139 62 V 0.875481 2.491660 63 V 0.894161 2.583461 64 V 0.912507 2.448067 65 V 0.937664 2.554080 66 V 0.950366 2.679143 67 V 0.983332 2.458212 68 V 1.077534 2.768453 69 V 1.102842 2.170853 70 V 1.148231 2.445689 71 V 1.172699 2.318303 72 V 1.261774 2.416773 73 V 1.283418 2.345741 74 V 1.328456 2.432067 75 V 1.345996 2.499126 76 V 1.444009 2.612672 77 V 1.448285 2.667967 78 V 1.479877 2.669881 79 V 1.529885 2.714834 80 V 1.563909 2.745541 81 V 1.674859 2.918907 82 V 1.734387 2.886586 83 V 1.780508 3.056793 84 V 1.795141 3.170585 85 V 1.856844 3.266067 86 V 1.876210 3.034321 87 V 1.892633 3.188214 88 V 1.950754 3.362349 89 V 2.034567 3.574297 90 V 2.086052 3.540644 91 V 2.122054 3.371790 92 V 2.156396 3.387266 93 V 2.169448 3.648009 94 V 2.218162 3.625298 95 V 2.240317 3.472444 96 V 2.257029 3.706511 97 V 2.293441 3.560884 98 V 2.336993 3.765435 99 V 2.374088 3.666911 100 V 2.466579 3.743909 101 V 2.478879 3.901676 102 V 2.553814 4.183150 103 V 2.696662 4.298909 104 V 2.731413 4.035960 105 V 2.745502 4.593401 106 V 2.791705 4.569203 107 V 2.822255 4.886358 108 V 2.847584 4.662228 109 V 3.127426 5.083082 110 V 3.402233 5.440902 111 V 4.069714 10.158917 112 V 4.101883 10.219893 113 V 4.121729 10.156424 114 V 4.247138 10.177968 115 V 4.344526 10.183449 116 V 4.393828 10.138366 117 V 4.692933 10.379535 Total kinetic energy from orbitals= 2.675576024378D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/574841/Gau-29176.EIn" output file "/scratch/webmo-13362/574841/Gau-29176.EOu" message file "/scratch/webmo-13362/574841/Gau-29176.EMs" fchk file "/scratch/webmo-13362/574841/Gau-29176.EFC" mat. el file "/scratch/webmo-13362/574841/Gau-29176.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/574841/Gau-29176.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 40 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 40 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 40 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 101 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 101 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 101 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 120 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 13 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 26 to matrix element file. Write BOND TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 52 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 13 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 13 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 13 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 13 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 13 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 13 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 13 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 39 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 39 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 6903 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 6903 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 6903 length 6903 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 6903 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 13689 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 20709 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 117 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 13689 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 6903 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 6903 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 6903 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 6903 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C7H6 2-methylbenzene Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19082 2 C 1 s Val( 2s) 1.10273 -0.18794 3 C 1 s Ryd( 3s) 0.00025 1.37547 4 C 1 s Ryd( 4s) 0.00001 4.15867 5 C 1 px Val( 2p) 1.25139 -0.09203 6 C 1 px Ryd( 3p) 0.00219 0.66420 7 C 1 py Val( 2p) 1.08223 -0.05929 8 C 1 py Ryd( 3p) 0.00075 0.51395 9 C 1 pz Val( 2p) 1.24958 -0.09346 10 C 1 pz Ryd( 3p) 0.00033 0.63232 11 C 1 dxy Ryd( 3d) 0.00042 2.04356 12 C 1 dxz Ryd( 3d) 0.00084 1.97408 13 C 1 dyz Ryd( 3d) 0.00080 1.96194 14 C 1 dx2y2 Ryd( 3d) 0.00110 2.21650 15 C 1 dz2 Ryd( 3d) 0.00094 2.09592 16 C 2 s Cor( 1s) 2.00000 -10.22523 17 C 2 s Val( 2s) 0.91403 -0.08646 18 C 2 s Ryd( 3s) 0.00111 1.00493 19 C 2 s Ryd( 4s) 0.00007 4.29095 20 C 2 px Val( 2p) 1.05250 -0.02317 21 C 2 px Ryd( 3p) 0.00513 0.86492 22 C 2 py Val( 2p) 1.08393 -0.02746 23 C 2 py Ryd( 3p) 0.00361 1.10808 24 C 2 pz Val( 2p) 1.00982 -0.10751 25 C 2 pz Ryd( 3p) 0.00165 0.68466 26 C 2 dxy Ryd( 3d) 0.00097 2.49299 27 C 2 dxz Ryd( 3d) 0.00053 1.92165 28 C 2 dyz Ryd( 3d) 0.00072 1.92439 29 C 2 dx2y2 Ryd( 3d) 0.00107 2.36791 30 C 2 dz2 Ryd( 3d) 0.00053 2.28885 31 C 3 s Cor( 1s) 2.00000 -10.19727 32 C 3 s Val( 2s) 0.97101 -0.10105 33 C 3 s Ryd( 3s) 0.00078 1.05989 34 C 3 s Ryd( 4s) 0.00007 4.20109 35 C 3 px Val( 2p) 1.15077 -0.04034 36 C 3 px Ryd( 3p) 0.00430 1.05207 37 C 3 py Val( 2p) 1.07572 -0.00775 38 C 3 py Ryd( 3p) 0.00296 0.79990 39 C 3 pz Val( 2p) 1.02510 -0.10723 40 C 3 pz Ryd( 3p) 0.00051 0.62548 41 C 3 dxy Ryd( 3d) 0.00090 2.34463 42 C 3 dxz Ryd( 3d) 0.00035 1.80837 43 C 3 dyz Ryd( 3d) 0.00049 1.91639 44 C 3 dx2y2 Ryd( 3d) 0.00098 2.36928 45 C 3 dz2 Ryd( 3d) 0.00075 2.22780 46 C 4 s Cor( 1s) 2.00000 -10.19897 47 C 4 s Val( 2s) 0.98005 -0.10866 48 C 4 s Ryd( 3s) 0.00085 1.04146 49 C 4 s Ryd( 4s) 0.00008 4.20104 50 C 4 px Val( 2p) 1.12881 -0.03273 51 C 4 px Ryd( 3p) 0.00443 0.98072 52 C 4 py Val( 2p) 1.10192 -0.01504 53 C 4 py Ryd( 3p) 0.00377 0.82787 54 C 4 pz Val( 2p) 1.00802 -0.10638 55 C 4 pz Ryd( 3p) 0.00056 0.62245 56 C 4 dxy Ryd( 3d) 0.00105 2.34528 57 C 4 dxz Ryd( 3d) 0.00043 1.82993 58 C 4 dyz Ryd( 3d) 0.00046 1.89037 59 C 4 dx2y2 Ryd( 3d) 0.00081 2.35560 60 C 4 dz2 Ryd( 3d) 0.00075 2.21685 61 C 5 s Cor( 1s) 2.00000 -10.21408 62 C 5 s Val( 2s) 0.99591 -0.11417 63 C 5 s Ryd( 3s) 0.00084 1.07305 64 C 5 s Ryd( 4s) 0.00005 4.15660 65 C 5 px Val( 2p) 1.02831 -0.01906 66 C 5 px Ryd( 3p) 0.00525 0.63868 67 C 5 py Val( 2p) 1.20958 -0.05093 68 C 5 py Ryd( 3p) 0.00433 1.05428 69 C 5 pz Val( 2p) 1.03588 -0.11356 70 C 5 pz Ryd( 3p) 0.00085 0.61288 71 C 5 dxy Ryd( 3d) 0.00089 2.39901 72 C 5 dxz Ryd( 3d) 0.00049 1.91996 73 C 5 dyz Ryd( 3d) 0.00051 1.82949 74 C 5 dx2y2 Ryd( 3d) 0.00141 2.31452 75 C 5 dz2 Ryd( 3d) 0.00074 2.24811 76 C 6 s Cor( 1s) 2.00000 -10.19092 77 C 6 s Val( 2s) 0.96089 -0.04966 78 C 6 s Ryd( 3s) 0.00214 1.23064 79 C 6 s Ryd( 4s) 0.00003 4.06905 80 C 6 px Val( 2p) 0.95024 -0.04471 81 C 6 px Ryd( 3p) 0.00438 0.64420 82 C 6 py Val( 2p) 1.09729 0.05034 83 C 6 py Ryd( 3p) 0.00392 0.76601 84 C 6 pz Val( 2p) 0.95682 -0.07241 85 C 6 pz Ryd( 3p) 0.00040 0.63943 86 C 6 dxy Ryd( 3d) 0.00128 2.40702 87 C 6 dxz Ryd( 3d) 0.00059 1.83537 88 C 6 dyz Ryd( 3d) 0.00079 2.04359 89 C 6 dx2y2 Ryd( 3d) 0.00086 2.41937 90 C 6 dz2 Ryd( 3d) 0.00064 2.21298 91 C 7 s Cor( 1s) 2.00000 -10.18945 92 C 7 s Val( 2s) 0.94895 -0.04345 93 C 7 s Ryd( 3s) 0.00222 1.21428 94 C 7 s Ryd( 4s) 0.00003 4.09511 95 C 7 px Val( 2p) 0.93470 -0.02016 96 C 7 px Ryd( 3p) 0.00470 0.66873 97 C 7 py Val( 2p) 1.10539 0.02311 98 C 7 py Ryd( 3p) 0.00302 0.77104 99 C 7 pz Val( 2p) 0.97241 -0.07396 100 C 7 pz Ryd( 3p) 0.00037 0.65109 101 C 7 dxy Ryd( 3d) 0.00124 2.36031 102 C 7 dxz Ryd( 3d) 0.00054 1.86586 103 C 7 dyz Ryd( 3d) 0.00075 2.01181 104 C 7 dx2y2 Ryd( 3d) 0.00090 2.48219 105 C 7 dz2 Ryd( 3d) 0.00062 2.21320 106 H 8 s Val( 1s) 0.75304 0.11041 107 H 8 s Ryd( 2s) 0.00094 0.56373 108 H 9 s Val( 1s) 0.75356 0.10559 109 H 9 s Ryd( 2s) 0.00078 0.57777 110 H 10 s Val( 1s) 0.75642 0.10194 111 H 10 s Ryd( 2s) 0.00086 0.59111 112 H 11 s Val( 1s) 0.74784 0.09512 113 H 11 s Ryd( 2s) 0.00091 0.65339 114 H 12 s Val( 1s) 0.75900 0.09225 115 H 12 s Ryd( 2s) 0.00080 0.66449 116 H 13 s Val( 1s) 0.74784 0.09512 117 H 13 s Ryd( 2s) 0.00091 0.65339 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.69358 1.99999 4.68593 0.00765 6.69358 C 2 -0.07569 2.00000 4.06029 0.01540 6.07569 C 3 -0.23469 2.00000 4.22260 0.01209 6.23469 C 4 -0.23198 2.00000 4.21880 0.01319 6.23198 C 5 -0.28504 2.00000 4.26967 0.01537 6.28504 C 6 0.01973 2.00000 3.96523 0.01504 5.98027 C 7 0.02416 2.00000 3.96146 0.01439 5.97584 H 8 0.24602 0.00000 0.75304 0.00094 0.75398 H 9 0.24566 0.00000 0.75356 0.00078 0.75434 H 10 0.24272 0.00000 0.75642 0.00086 0.75728 H 11 0.25125 0.00000 0.74784 0.00091 0.74875 H 12 0.24020 0.00000 0.75900 0.00080 0.75980 H 13 0.25125 0.00000 0.74784 0.00091 0.74875 ==================================================================== * Total * 0.00000 13.99997 33.90169 0.09834 48.00000 Natural Population --------------------------------------------------------- Core 13.99997 ( 99.9998% of 14) Valence 33.90169 ( 99.7108% of 34) Natural Minimal Basis 47.90166 ( 99.7951% of 48) Natural Rydberg Basis 0.09834 ( 0.2049% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.58) C 2 [core]2s( 0.91)2p( 3.15)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.98)2p( 3.24)3p( 0.01) C 5 [core]2s( 1.00)2p( 3.27)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.00)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.01)3p( 0.01) H 8 1s( 0.75) H 9 1s( 0.75) H 10 1s( 0.76) H 11 1s( 0.75) H 12 1s( 0.76) H 13 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 44.72562 3.27438 7 14 0 3 3 3 2 2 1.71 45.39927 2.60073 7 15 0 2 2 3 3 2 1.69 46.02708 1.97292 7 16 0 1 1 3 4 2 1.68 46.74254 1.25746 7 17 0 0 0 3 5 2 1.67 46.74254 1.25746 7 17 0 0 0 3 6 2 1.61 46.74254 1.25746 7 17 0 0 0 3 7 2 1.59 46.74254 1.25746 7 17 0 0 0 3 8 2 1.68 46.74254 1.25746 7 17 0 0 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99997 (100.000% of 14) Valence Lewis 32.74257 ( 96.302% of 34) ================== ============================= Total Lewis 46.74254 ( 97.380% of 48) ----------------------------------------------------- Valence non-Lewis 1.19650 ( 2.493% of 48) Rydberg non-Lewis 0.06095 ( 0.127% of 48) ================== ============================= Total non-Lewis 1.25746 ( 2.620% of 48) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98892) BD ( 1) C 1- C 2 ( 48.53%) 0.6966* C 1 s( 28.79%)p 2.47( 71.15%)d 0.00( 0.06%) 0.0000 0.5364 -0.0126 -0.0005 -0.0874 -0.0005 -0.8389 -0.0078 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0214 -0.0121 ( 51.47%) 0.7174* C 2 s( 33.39%)p 1.99( 66.57%)d 0.00( 0.04%) 0.0000 0.5779 0.0006 0.0005 0.0888 -0.0054 0.8110 -0.0071 0.0000 0.0000 0.0031 0.0000 0.0000 -0.0157 -0.0117 9. (1.97936) BD ( 1) C 1- H 11 ( 62.47%) 0.7904* C 1 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.08%) 0.0000 0.4860 0.0035 0.0002 -0.3759 0.0066 0.3494 0.0107 0.7067 -0.0039 -0.0078 -0.0183 0.0140 0.0012 0.0141 ( 37.53%) 0.6126* H 11 s(100.00%) 1.0000 0.0011 10. (1.98942) BD ( 1) C 1- H 12 ( 61.99%) 0.7873* C 1 s( 23.97%)p 3.17( 75.94%)d 0.00( 0.08%) 0.0000 0.4896 0.0027 0.0003 0.8418 -0.0083 0.2249 0.0143 0.0000 0.0000 0.0100 0.0000 0.0000 0.0220 -0.0151 ( 38.01%) 0.6165* H 12 s(100.00%) 1.0000 0.0005 11. (1.97936) BD ( 1) C 1- H 13 ( 62.47%) 0.7904* C 1 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.08%) 0.0000 0.4860 0.0035 0.0002 -0.3759 0.0066 0.3494 0.0107 -0.7067 0.0039 -0.0078 0.0183 -0.0140 0.0012 0.0141 ( 37.53%) 0.6126* H 13 s(100.00%) 1.0000 0.0011 12. (1.95708) BD ( 1) C 2- C 3 ( 50.97%) 0.7139* C 2 s( 35.73%)p 1.80( 64.22%)d 0.00( 0.05%) 0.0000 0.5977 0.0008 -0.0008 0.6300 0.0176 -0.4948 0.0130 0.0000 0.0000 -0.0172 0.0000 0.0000 0.0013 -0.0148 ( 49.03%) 0.7002* C 3 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5949 -0.0048 -0.0031 -0.6118 0.0053 0.5201 0.0219 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0045 -0.0158 13. (1.69050) BD ( 2) C 2- C 3 ( 49.43%) 0.7031* C 2 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 -0.0099 0.0000 0.0084 -0.0216 0.0000 0.0000 ( 50.57%) 0.7111* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0094 0.0000 -0.0191 0.0035 0.0000 0.0000 14. (1.97680) BD ( 1) C 2- C 7 ( 50.35%) 0.7096* C 2 s( 30.79%)p 2.25( 69.14%)d 0.00( 0.06%) 0.0000 0.5549 0.0012 0.0003 -0.7706 -0.0175 -0.3109 0.0252 0.0000 0.0000 0.0151 0.0000 0.0000 0.0146 -0.0143 ( 49.65%) 0.7046* C 7 s( 49.48%)p 1.02( 50.45%)d 0.00( 0.07%) 0.0000 0.7034 0.0030 -0.0014 0.4428 0.0037 0.5553 0.0046 0.0000 0.0000 0.0200 0.0000 0.0000 0.0094 -0.0147 15. (1.98366) BD ( 1) C 3- C 4 ( 50.15%) 0.7082* C 3 s( 36.34%)p 1.75( 63.60%)d 0.00( 0.06%) 0.0000 0.6027 -0.0109 -0.0014 -0.0875 0.0282 -0.7919 -0.0195 0.0000 0.0000 0.0062 0.0000 0.0000 -0.0188 -0.0155 ( 49.85%) 0.7061* C 4 s( 36.16%)p 1.76( 63.78%)d 0.00( 0.06%) 0.0000 0.6012 -0.0085 -0.0019 0.0909 0.0314 0.7927 0.0125 0.0000 0.0000 0.0025 0.0000 0.0000 -0.0197 -0.0158 16. (1.97332) BD ( 1) C 3- H 10 ( 62.04%) 0.7877* C 3 s( 28.19%)p 2.54( 71.73%)d 0.00( 0.08%) 0.0000 0.5308 0.0115 0.0041 0.7852 -0.0089 0.3171 -0.0095 0.0000 0.0000 0.0160 0.0000 0.0000 0.0163 -0.0162 ( 37.96%) 0.6161* H 10 s(100.00%) 1.0000 0.0016 17. (1.96195) BD ( 1) C 4- C 5 ( 49.92%) 0.7065* C 4 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 0.5937 -0.0077 -0.0021 -0.7144 -0.0028 -0.3680 -0.0319 0.0000 0.0000 0.0149 0.0000 0.0000 0.0125 -0.0156 ( 50.08%) 0.7077* C 5 s( 36.84%)p 1.71( 63.09%)d 0.00( 0.06%) 0.0000 0.6070 -0.0058 -0.0018 0.7223 0.0288 0.3283 -0.0234 0.0000 0.0000 0.0164 0.0000 0.0000 0.0095 -0.0168 18. (1.71032) BD ( 2) C 4- C 5 ( 48.97%) 0.6998* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0136 0.0000 -0.0203 0.0004 0.0000 0.0000 ( 51.03%) 0.7143* C 5 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 0.9996 -0.0155 0.0000 0.0121 0.0201 0.0000 0.0000 19. (1.97438) BD ( 1) C 4- H 9 ( 62.19%) 0.7886* C 4 s( 28.52%)p 2.50( 71.40%)d 0.00( 0.08%) 0.0000 0.5339 0.0116 0.0037 0.6926 -0.0117 -0.4839 0.0075 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0080 -0.0161 ( 37.81%) 0.6149* H 9 s(100.00%) 1.0000 0.0014 20. (1.98135) BD ( 1) C 5- C 6 ( 49.56%) 0.7040* C 5 s( 31.92%)p 2.13( 68.01%)d 0.00( 0.07%) 0.0000 0.5649 -0.0058 -0.0008 -0.6830 -0.0376 0.4599 -0.0246 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0064 -0.0154 ( 50.44%) 0.7102* C 6 s( 49.49%)p 1.02( 50.44%)d 0.00( 0.07%) 0.0000 0.7035 -0.0012 -0.0003 0.3094 0.0051 -0.6390 -0.0170 0.0000 0.0000 -0.0220 0.0000 0.0000 0.0006 -0.0149 21. (1.98890) BD ( 1) C 5- H 8 ( 62.78%) 0.7924* C 5 s( 31.14%)p 2.21( 68.79%)d 0.00( 0.07%) 0.0000 0.5579 0.0111 0.0020 -0.0938 -0.0035 -0.8240 0.0136 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0217 -0.0143 ( 37.22%) 0.6101* H 8 s(100.00%) 1.0000 0.0031 22. (1.98949) BD ( 1) C 6- C 7 ( 49.83%) 0.7059* C 6 s( 50.14%)p 0.99( 49.77%)d 0.00( 0.09%) 0.0000 0.7080 -0.0087 0.0001 -0.2404 -0.0148 0.6627 0.0247 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0260 -0.0149 ( 50.17%) 0.7083* C 7 s( 50.21%)p 0.99( 49.70%)d 0.00( 0.09%) 0.0000 0.7085 -0.0121 0.0010 -0.3908 -0.0212 -0.5860 -0.0216 0.0000 0.0000 0.0117 0.0000 0.0000 -0.0229 -0.0146 23. (1.92927) BD ( 2) C 6- C 7 ( 50.35%) 0.7096* C 6 s( 0.46%)p99.99( 99.44%)d 0.21( 0.10%) 0.0000 0.0519 0.0439 0.0000 -0.9182 0.0422 -0.3861 -0.0207 0.0000 0.0000 -0.0259 0.0000 0.0000 -0.0041 0.0169 ( 49.65%) 0.7046* C 7 s( 0.38%)p99.99( 99.52%)d 0.25( 0.10%) 0.0000 0.0433 0.0441 0.0012 -0.8057 0.0441 0.5865 0.0122 0.0000 0.0000 0.0246 0.0000 0.0000 0.0084 0.0166 24. (1.68848) BD ( 3) C 6- C 7 ( 49.46%) 0.7033* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0023 0.0000 0.0184 0.0234 0.0000 0.0000 ( 50.54%) 0.7109* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0014 0.0000 0.0123 -0.0259 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 25. (0.02220) BD*( 1) C 1- C 2 ( 51.47%) 0.7174* C 1 s( 28.79%)p 2.47( 71.15%)d 0.00( 0.06%) 0.0000 -0.5364 0.0126 0.0005 0.0874 0.0005 0.8389 0.0078 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0214 0.0121 ( 48.53%) -0.6966* C 2 s( 33.39%)p 1.99( 66.57%)d 0.00( 0.04%) 0.0000 -0.5779 -0.0006 -0.0005 -0.0888 0.0054 -0.8110 0.0071 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0157 0.0117 26. (0.00787) BD*( 1) C 1- H 11 ( 37.53%) 0.6126* C 1 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.08%) 0.0000 -0.4860 -0.0035 -0.0002 0.3759 -0.0066 -0.3494 -0.0107 -0.7067 0.0039 0.0078 0.0183 -0.0140 -0.0012 -0.0141 ( 62.47%) -0.7904* H 11 s(100.00%) -1.0000 -0.0011 27. (0.00459) BD*( 1) C 1- H 12 ( 38.01%) 0.6165* C 1 s( 23.97%)p 3.17( 75.94%)d 0.00( 0.08%) 0.0000 -0.4896 -0.0027 -0.0003 -0.8418 0.0083 -0.2249 -0.0143 0.0000 0.0000 -0.0100 0.0000 0.0000 -0.0220 0.0151 ( 61.99%) -0.7873* H 12 s(100.00%) -1.0000 -0.0005 28. (0.00787) BD*( 1) C 1- H 13 ( 37.53%) 0.6126* C 1 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.08%) 0.0000 -0.4860 -0.0035 -0.0002 0.3759 -0.0066 -0.3494 -0.0107 0.7067 -0.0039 0.0078 -0.0183 0.0140 -0.0012 -0.0141 ( 62.47%) -0.7904* H 13 s(100.00%) -1.0000 -0.0011 29. (0.02486) BD*( 1) C 2- C 3 ( 49.03%) 0.7002* C 2 s( 35.73%)p 1.80( 64.22%)d 0.00( 0.05%) 0.0000 -0.5977 -0.0008 0.0008 -0.6300 -0.0176 0.4948 -0.0130 0.0000 0.0000 0.0172 0.0000 0.0000 -0.0013 0.0148 ( 50.97%) -0.7139* C 3 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 -0.5949 0.0048 0.0031 0.6118 -0.0053 -0.5201 -0.0219 0.0000 0.0000 0.0190 0.0000 0.0000 -0.0045 0.0158 30. (0.34500) BD*( 2) C 2- C 3 ( 50.57%) 0.7111* C 2 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 -0.0099 0.0000 0.0084 -0.0216 0.0000 0.0000 ( 49.43%) -0.7031* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0094 0.0000 -0.0191 0.0035 0.0000 0.0000 31. (0.02706) BD*( 1) C 2- C 7 ( 49.65%) 0.7046* C 2 s( 30.79%)p 2.25( 69.14%)d 0.00( 0.06%) 0.0000 -0.5549 -0.0012 -0.0003 0.7706 0.0175 0.3109 -0.0252 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0146 0.0143 ( 50.35%) -0.7096* C 7 s( 49.48%)p 1.02( 50.45%)d 0.00( 0.07%) 0.0000 -0.7034 -0.0030 0.0014 -0.4428 -0.0037 -0.5553 -0.0046 0.0000 0.0000 -0.0200 0.0000 0.0000 -0.0094 0.0147 32. (0.01160) BD*( 1) C 3- C 4 ( 49.85%) 0.7061* C 3 s( 36.34%)p 1.75( 63.60%)d 0.00( 0.06%) 0.0000 -0.6027 0.0109 0.0014 0.0875 -0.0282 0.7919 0.0195 0.0000 0.0000 -0.0062 0.0000 0.0000 0.0188 0.0155 ( 50.15%) -0.7082* C 4 s( 36.16%)p 1.76( 63.78%)d 0.00( 0.06%) 0.0000 -0.6012 0.0085 0.0019 -0.0909 -0.0314 -0.7927 -0.0125 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0197 0.0158 33. (0.01190) BD*( 1) C 3- H 10 ( 37.96%) 0.6161* C 3 s( 28.19%)p 2.54( 71.73%)d 0.00( 0.08%) 0.0000 -0.5308 -0.0115 -0.0041 -0.7852 0.0089 -0.3171 0.0095 0.0000 0.0000 -0.0160 0.0000 0.0000 -0.0163 0.0162 ( 62.04%) -0.7877* H 10 s(100.00%) -1.0000 -0.0016 34. (0.01826) BD*( 1) C 4- C 5 ( 50.08%) 0.7077* C 4 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 -0.5937 0.0077 0.0021 0.7144 0.0028 0.3680 0.0319 0.0000 0.0000 -0.0149 0.0000 0.0000 -0.0125 0.0156 ( 49.92%) -0.7065* C 5 s( 36.84%)p 1.71( 63.09%)d 0.00( 0.06%) 0.0000 -0.6070 0.0058 0.0018 -0.7223 -0.0288 -0.3283 0.0234 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0095 0.0168 35. (0.33463) BD*( 2) C 4- C 5 ( 51.03%) 0.7143* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0136 0.0000 -0.0203 0.0004 0.0000 0.0000 ( 48.97%) -0.6998* C 5 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 0.9996 -0.0155 0.0000 0.0121 0.0201 0.0000 0.0000 36. (0.01127) BD*( 1) C 4- H 9 ( 37.81%) 0.6149* C 4 s( 28.52%)p 2.50( 71.40%)d 0.00( 0.08%) 0.0000 -0.5339 -0.0116 -0.0037 -0.6926 0.0117 0.4839 -0.0075 0.0000 0.0000 0.0213 0.0000 0.0000 -0.0080 0.0161 ( 62.19%) -0.7886* H 9 s(100.00%) -1.0000 -0.0014 37. (0.01813) BD*( 1) C 5- C 6 ( 50.44%) 0.7102* C 5 s( 31.92%)p 2.13( 68.01%)d 0.00( 0.07%) 0.0000 -0.5649 0.0058 0.0008 0.6830 0.0376 -0.4599 0.0246 0.0000 0.0000 0.0215 0.0000 0.0000 -0.0064 0.0154 ( 49.56%) -0.7040* C 6 s( 49.49%)p 1.02( 50.44%)d 0.00( 0.07%) 0.0000 -0.7035 0.0012 0.0003 -0.3094 -0.0051 0.6390 0.0170 0.0000 0.0000 0.0220 0.0000 0.0000 -0.0006 0.0149 38. (0.02040) BD*( 1) C 5- H 8 ( 37.22%) 0.6101* C 5 s( 31.14%)p 2.21( 68.79%)d 0.00( 0.07%) 0.0000 -0.5579 -0.0111 -0.0020 0.0938 0.0035 0.8240 -0.0136 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0217 0.0143 ( 62.78%) -0.7924* H 8 s(100.00%) -1.0000 -0.0031 39. (0.01182) BD*( 1) C 6- C 7 ( 50.17%) 0.7083* C 6 s( 50.14%)p 0.99( 49.77%)d 0.00( 0.09%) 0.0000 0.7080 -0.0087 0.0001 -0.2404 -0.0148 0.6627 0.0247 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0260 -0.0149 ( 49.83%) -0.7059* C 7 s( 50.21%)p 0.99( 49.70%)d 0.00( 0.09%) 0.0000 0.7085 -0.0121 0.0010 -0.3908 -0.0212 -0.5860 -0.0216 0.0000 0.0000 0.0117 0.0000 0.0000 -0.0229 -0.0146 40. (0.07720) BD*( 2) C 6- C 7 ( 49.65%) 0.7046* C 6 s( 0.46%)p99.99( 99.44%)d 0.21( 0.10%) 0.0000 0.0519 0.0439 0.0000 -0.9182 0.0422 -0.3861 -0.0207 0.0000 0.0000 -0.0259 0.0000 0.0000 -0.0041 0.0169 ( 50.35%) -0.7096* C 7 s( 0.38%)p99.99( 99.52%)d 0.25( 0.10%) 0.0000 0.0433 0.0441 0.0012 -0.8057 0.0441 0.5865 0.0122 0.0000 0.0000 0.0246 0.0000 0.0000 0.0084 0.0166 41. (0.24183) BD*( 3) C 6- C 7 ( 50.54%) 0.7109* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0023 0.0000 0.0184 0.0234 0.0000 0.0000 ( 49.46%) -0.7033* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0014 0.0000 0.0123 -0.0259 0.0000 0.0000 42. (0.00220) RY ( 1) C 1 s( 0.00%)p 1.00( 93.59%)d 0.07( 6.40%) 0.0000 0.0006 0.0033 0.0004 -0.0175 -0.9610 0.0015 0.1097 0.0000 0.0000 0.2389 0.0000 0.0000 0.0770 -0.0323 43. (0.00065) RY ( 2) C 1 s( 0.00%)p 1.00( 45.02%)d 1.22( 54.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0206 -0.6706 0.0000 -0.0841 0.7367 0.0000 0.0000 44. (0.00020) RY ( 3) C 1 s( 29.40%)p 2.34( 68.79%)d 0.06( 1.80%) 0.0000 -0.0100 0.5373 -0.0725 -0.0004 0.0953 -0.0194 0.8237 0.0000 0.0000 0.0423 0.0000 0.0000 -0.1200 0.0429 45. (0.00004) RY ( 4) C 1 s( 43.49%)p 0.55( 24.12%)d 0.74( 32.38%) 46. (0.00003) RY ( 5) C 1 s( 0.00%)p 1.00( 49.17%)d 1.03( 50.83%) 47. (0.00002) RY ( 6) C 1 s( 67.85%)p 0.05( 3.40%)d 0.42( 28.76%) 48. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 5.92%)d15.90( 94.08%) 49. (0.00000) RY ( 8) C 1 s( 28.54%)p 0.28( 8.12%)d 2.22( 63.34%) 50. (0.00000) RY ( 9) C 1 s( 28.38%)p 0.07( 2.09%)d 2.45( 69.53%) 51. (0.00000) RY (10) C 1 s( 2.33%)p 0.04( 0.08%)d41.84( 97.59%) 52. (0.00511) RY ( 1) C 2 s( 7.96%)p10.56( 84.05%)d 1.00( 7.99%) 0.0000 -0.0034 0.2818 0.0123 -0.0132 0.8666 0.0175 0.2985 0.0000 0.0000 0.0317 0.0000 0.0000 0.2808 0.0090 53. (0.00357) RY ( 2) C 2 s( 4.33%)p20.12( 87.17%)d 1.96( 8.50%) 0.0000 -0.0151 0.2020 -0.0479 0.0198 -0.4266 0.0188 0.8301 0.0000 0.0000 -0.1481 0.0000 0.0000 0.2488 0.0337 54. (0.00183) RY ( 3) C 2 s( 0.00%)p 1.00( 85.26%)d 0.17( 14.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 0.9232 0.0000 -0.0912 0.3730 0.0000 0.0000 55. (0.00101) RY ( 4) C 2 s( 51.77%)p 0.34( 17.65%)d 0.59( 30.58%) 0.0000 0.0070 0.7185 0.0362 -0.0102 -0.1407 -0.0024 -0.3957 0.0000 0.0000 -0.5166 0.0000 0.0000 0.1884 0.0586 56. (0.00061) RY ( 5) C 2 s( 0.00%)p 1.00( 1.05%)d94.43( 98.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.1021 0.0000 0.9947 -0.0092 0.0000 0.0000 57. (0.00017) RY ( 6) C 2 s( 13.81%)p 0.57( 7.92%)d 5.67( 78.27%) 0.0000 0.0021 0.0942 0.3594 0.0238 -0.2016 0.0024 -0.1949 0.0000 0.0000 0.5941 0.0000 0.0000 0.6543 -0.0397 58. (0.00016) RY ( 7) C 2 s( 0.00%)p 1.00( 13.75%)d 6.27( 86.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 -0.3704 0.0000 0.0467 0.9275 0.0000 0.0000 59. (0.00012) RY ( 8) C 2 s( 43.06%)p 0.02( 0.79%)d 1.30( 56.15%) 0.0000 -0.0038 0.5780 -0.3107 0.0100 -0.0723 -0.0109 0.0496 0.0000 0.0000 0.5871 0.0000 0.0000 -0.4584 -0.0813 60. (0.00004) RY ( 9) C 2 s( 78.44%)p 0.03( 2.48%)d 0.24( 19.08%) 61. (0.00000) RY (10) C 2 s( 0.72%)p 0.01( 0.01%)d99.99( 99.27%) 62. (0.00410) RY ( 1) C 3 s( 0.18%)p99.99( 92.54%)d39.77( 7.28%) 0.0000 -0.0114 0.0410 -0.0043 0.0245 0.8937 0.0133 0.3548 0.0000 0.0000 -0.1989 0.0000 0.0000 -0.1799 0.0300 63. (0.00183) RY ( 2) C 3 s( 0.28%)p99.99( 97.78%)d 6.84( 1.94%) 0.0000 0.0094 0.0465 0.0241 0.0117 -0.3726 -0.0273 0.9155 0.0000 0.0000 0.0741 0.0000 0.0000 -0.1177 0.0043 64. (0.00065) RY ( 3) C 3 s( 0.00%)p 1.00( 1.04%)d95.04( 98.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.1015 0.0000 -0.4505 0.8869 0.0000 0.0000 65. (0.00058) RY ( 4) C 3 s( 81.60%)p 0.03( 2.12%)d 0.20( 16.28%) 0.0000 0.0079 0.8870 -0.1707 -0.0083 -0.0831 0.0006 -0.1195 0.0000 0.0000 -0.0423 0.0000 0.0000 -0.3719 0.1506 66. (0.00041) RY ( 5) C 3 s( 0.00%)p 1.00( 88.17%)d 0.13( 11.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.9390 0.0000 -0.2512 -0.2350 0.0000 0.0000 67. (0.00011) RY ( 6) C 3 s( 7.02%)p 0.22( 1.53%)d13.02( 91.45%) 0.0000 0.0024 0.2645 -0.0158 0.0055 -0.0617 -0.0283 0.1032 0.0000 0.0000 -0.6642 0.0000 0.0000 0.6877 -0.0161 68. (0.00003) RY ( 7) C 3 s( 96.72%)p 0.00( 0.36%)d 0.03( 2.92%) 69. (0.00001) RY ( 8) C 3 s( 8.90%)p 0.57( 5.03%)d 9.67( 86.07%) 70. (0.00001) RY ( 9) C 3 s( 0.00%)p 1.00( 10.83%)d 8.24( 89.17%) 71. (0.00000) RY (10) C 3 s( 5.37%)p 0.14( 0.77%)d17.49( 93.86%) 72. (0.00425) RY ( 1) C 4 s( 0.82%)p99.99( 91.96%)d 8.85( 7.22%) 0.0000 -0.0114 0.0891 -0.0098 0.0226 0.8046 -0.0191 -0.5208 0.0000 0.0000 0.2528 0.0000 0.0000 -0.0865 0.0294 73. (0.00223) RY ( 2) C 4 s( 2.36%)p40.83( 96.15%)d 0.63( 1.49%) 0.0000 0.0010 0.1535 0.0011 0.0194 -0.5562 0.0306 -0.8068 0.0000 0.0000 0.0117 0.0000 0.0000 -0.1208 0.0139 74. (0.00072) RY ( 3) C 4 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.0492 0.0000 0.6171 0.7852 0.0000 0.0000 75. (0.00059) RY ( 4) C 4 s( 81.67%)p 0.07( 5.63%)d 0.16( 12.69%) 0.0000 0.0091 0.8890 -0.1622 -0.0158 -0.0259 -0.0036 0.2354 0.0000 0.0000 0.1306 0.0000 0.0000 -0.2988 0.1436 76. (0.00038) RY ( 5) C 4 s( 0.00%)p 1.00( 86.37%)d 0.16( 13.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.9293 0.0000 -0.3164 0.1903 0.0000 0.0000 77. (0.00011) RY ( 6) C 4 s( 6.06%)p 0.11( 0.68%)d15.39( 93.26%) 0.0000 0.0016 0.2413 -0.0486 0.0120 -0.0717 0.0238 -0.0309 0.0000 0.0000 0.3831 0.0000 0.0000 0.8864 -0.0135 78. (0.00004) RY ( 7) C 4 s( 99.08%)p 0.00( 0.16%)d 0.01( 0.76%) 79. (0.00000) RY ( 8) C 4 s( 7.44%)p 0.73( 5.45%)d11.70( 87.11%) 80. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 13.42%)d 6.45( 86.58%) 81. (0.00000) RY (10) C 4 s( 2.63%)p 0.04( 0.11%)d36.93( 97.26%) 82. (0.00476) RY ( 1) C 5 s( 4.69%)p17.26( 80.95%)d 3.06( 14.36%) 0.0000 -0.0109 0.2142 -0.0299 -0.0225 0.4696 -0.0275 -0.7666 0.0000 0.0000 -0.0780 0.0000 0.0000 0.3691 0.0355 83. (0.00281) RY ( 2) C 5 s( 0.44%)p99.99( 97.75%)d 4.10( 1.81%) 0.0000 0.0138 0.0469 0.0451 -0.0401 0.8656 0.0229 0.4755 0.0000 0.0000 0.0312 0.0000 0.0000 -0.1287 -0.0242 84. (0.00062) RY ( 3) C 5 s( 0.00%)p 1.00( 44.49%)d 1.25( 55.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.6669 0.0000 0.6768 -0.3115 0.0000 0.0000 85. (0.00057) RY ( 4) C 5 s( 53.72%)p 0.23( 12.12%)d 0.64( 34.16%) 0.0000 0.0092 0.7301 -0.0640 -0.0025 -0.1485 0.0102 0.3148 0.0000 0.0000 0.3291 0.0000 0.0000 0.4768 0.0770 86. (0.00053) RY ( 5) C 5 s( 0.00%)p 1.00( 47.25%)d 1.12( 52.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6874 0.0000 0.7203 0.0935 0.0000 0.0000 87. (0.00006) RY ( 6) C 5 s( 56.20%)p 0.01( 0.76%)d 0.77( 43.04%) 88. (0.00004) RY ( 7) C 5 s( 45.46%)p 0.08( 3.57%)d 1.12( 50.97%) 89. (0.00000) RY ( 8) C 5 s( 34.72%)p 0.14( 4.86%)d 1.74( 60.41%) 90. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 8.32%)d11.02( 91.68%) 91. (0.00000) RY (10) C 5 s( 4.86%)p 0.02( 0.09%)d19.56( 95.05%) 92. (0.00368) RY ( 1) C 6 s( 4.53%)p21.00( 95.20%)d 0.06( 0.27%) 0.0000 0.0077 0.2081 0.0445 0.0365 0.6634 0.0509 -0.7127 0.0000 0.0000 -0.0313 0.0000 0.0000 0.0393 0.0119 93. (0.00234) RY ( 2) C 6 s( 2.07%)p44.35( 91.97%)d 2.87( 5.96%) 0.0000 -0.0032 0.1439 0.0023 -0.0113 -0.7153 0.0000 -0.6387 0.0000 0.0000 0.0376 0.0000 0.0000 -0.2400 0.0236 94. (0.00081) RY ( 3) C 6 s( 0.00%)p 1.00( 5.67%)d16.65( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 0.2376 0.0000 -0.3410 0.9094 0.0000 0.0000 95. (0.00040) RY ( 4) C 6 s( 0.00%)p 1.00( 83.78%)d 0.19( 16.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.9153 0.0000 0.3921 -0.0922 0.0000 0.0000 96. (0.00016) RY ( 5) C 6 s( 80.45%)p 0.07( 5.27%)d 0.18( 14.28%) 0.0000 0.0015 0.8817 -0.1647 0.0378 -0.0585 0.0207 0.2179 0.0000 0.0000 -0.3416 0.0000 0.0000 0.0803 0.1401 97. (0.00005) RY ( 6) C 6 s( 12.28%)p 0.38( 4.64%)d 6.77( 83.08%) 98. (0.00002) RY ( 7) C 6 s( 96.54%)p 0.01( 0.55%)d 0.03( 2.91%) 99. (0.00000) RY ( 8) C 6 s( 3.30%)p 0.80( 2.63%)d28.50( 94.07%) 100. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 10.64%)d 8.39( 89.36%) 101. (0.00000) RY (10) C 6 s( 0.73%)p 0.12( 0.09%)d99.99( 99.18%) 102. (0.00310) RY ( 1) C 7 s( 3.26%)p29.41( 95.93%)d 0.25( 0.81%) 0.0000 0.0155 0.1745 0.0439 0.0281 0.9157 -0.0529 0.3424 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0897 0.0034 103. (0.00256) RY ( 2) C 7 s( 0.43%)p99.99( 94.63%)d11.58( 4.94%) 0.0000 0.0042 0.0544 0.0359 -0.0046 -0.3334 -0.0056 0.9139 0.0000 0.0000 0.0722 0.0000 0.0000 -0.2083 0.0283 104. (0.00071) RY ( 3) C 7 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0139 -0.0793 0.0000 0.5825 0.8089 0.0000 0.0000 105. (0.00042) RY ( 4) C 7 s( 0.00%)p 1.00( 88.45%)d 0.13( 11.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.9405 0.0000 0.3127 -0.1329 0.0000 0.0000 106. (0.00021) RY ( 5) C 7 s( 86.03%)p 0.04( 3.07%)d 0.13( 10.90%) 0.0000 -0.0007 0.9023 -0.2149 0.0276 -0.1448 -0.0335 -0.0887 0.0000 0.0000 0.2646 0.0000 0.0000 0.1504 0.1278 107. (0.00006) RY ( 6) C 7 s( 6.66%)p 0.47( 3.14%)d13.55( 90.20%) 108. (0.00001) RY ( 7) C 7 s( 97.67%)p 0.01( 1.02%)d 0.01( 1.31%) 109. (0.00000) RY ( 8) C 7 s( 4.05%)p 0.60( 2.42%)d23.10( 93.54%) 110. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 10.98%)d 8.11( 89.02%) 111. (0.00000) RY (10) C 7 s( 1.83%)p 0.07( 0.12%)d53.67( 98.05%) 112. (0.00095) RY ( 1) H 8 s(100.00%) -0.0031 1.0000 113. (0.00078) RY ( 1) H 9 s(100.00%) -0.0014 1.0000 114. (0.00086) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 115. (0.00092) RY ( 1) H 11 s(100.00%) -0.0011 1.0000 116. (0.00080) RY ( 1) H 12 s(100.00%) -0.0005 1.0000 117. (0.00092) RY ( 1) H 13 s(100.00%) -0.0011 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. BD ( 2) C 2- C 3 90.0 320.2 0.9 293.0 89.2 179.3 160.1 89.4 14. BD ( 1) C 2- C 7 90.0 211.6 90.0 202.0 9.6 90.0 47.3 15.7 17. BD ( 1) C 4- C 5 90.0 206.2 90.0 207.4 1.3 -- -- -- 18. BD ( 2) C 4- C 5 90.0 206.2 0.7 188.8 89.3 179.2 52.2 89.3 20. BD ( 1) C 5- C 6 90.0 136.3 90.0 146.1 9.8 90.0 299.8 16.4 22. BD ( 1) C 6- C 7 90.0 83.1 90.0 107.7 24.6 90.0 238.6 24.6 23. BD ( 2) C 6- C 7 90.0 83.1 90.0 25.8 57.3 90.0 320.6 57.5 24. BD ( 3) C 6- C 7 90.0 83.1 0.9 56.5 89.2 0.9 289.9 89.2 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. BD ( 1) C 1- C 2 29. BD*( 1) C 2- C 3 1.38 1.10 0.035 8. BD ( 1) C 1- C 2 31. BD*( 1) C 2- C 7 0.80 1.11 0.027 8. BD ( 1) C 1- C 2 32. BD*( 1) C 3- C 4 1.71 1.12 0.039 8. BD ( 1) C 1- C 2 39. BD*( 1) C 6- C 7 1.08 1.32 0.034 8. BD ( 1) C 1- C 2 62. RY ( 1) C 3 0.99 1.81 0.038 8. BD ( 1) C 1- C 2 103. RY ( 2) C 7 0.92 1.36 0.032 9. BD ( 1) C 1- H 11 29. BD*( 1) C 2- C 3 1.65 1.02 0.037 9. BD ( 1) C 1- H 11 30. BD*( 2) C 2- C 3 4.11 0.50 0.041 9. BD ( 1) C 1- H 11 54. RY ( 3) C 2 0.85 1.34 0.030 10. BD ( 1) C 1- H 12 31. BD*( 1) C 2- C 7 4.24 1.03 0.059 11. BD ( 1) C 1- H 13 29. BD*( 1) C 2- C 3 1.65 1.02 0.037 11. BD ( 1) C 1- H 13 30. BD*( 2) C 2- C 3 4.11 0.50 0.041 11. BD ( 1) C 1- H 13 54. RY ( 3) C 2 0.85 1.34 0.030 12. BD ( 1) C 2- C 3 25. BD*( 1) C 1- C 2 1.30 1.00 0.032 12. BD ( 1) C 2- C 3 31. BD*( 1) C 2- C 7 3.19 1.14 0.054 12. BD ( 1) C 2- C 3 32. BD*( 1) C 3- C 4 1.50 1.15 0.037 12. BD ( 1) C 2- C 3 33. BD*( 1) C 3- H 10 0.87 1.05 0.027 12. BD ( 1) C 2- C 3 36. BD*( 1) C 4- H 9 1.33 1.06 0.033 12. BD ( 1) C 2- C 3 39. BD*( 1) C 6- C 7 0.98 1.35 0.032 12. BD ( 1) C 2- C 3 40. BD*( 2) C 6- C 7 5.50 0.71 0.056 12. BD ( 1) C 2- C 3 42. RY ( 1) C 1 0.74 1.35 0.028 12. BD ( 1) C 2- C 3 72. RY ( 1) C 4 1.13 1.83 0.041 12. BD ( 1) C 2- C 3 73. RY ( 2) C 4 0.87 1.32 0.030 12. BD ( 1) C 2- C 3 103. RY ( 2) C 7 0.81 1.39 0.030 13. BD ( 2) C 2- C 3 26. BD*( 1) C 1- H 11 2.80 0.69 0.039 13. BD ( 2) C 2- C 3 28. BD*( 1) C 1- H 13 2.80 0.69 0.039 13. BD ( 2) C 2- C 3 35. BD*( 2) C 4- C 5 21.75 0.27 0.069 13. BD ( 2) C 2- C 3 41. BD*( 3) C 6- C 7 17.87 0.36 0.071 13. BD ( 2) C 2- C 3 43. RY ( 2) C 1 0.59 1.67 0.028 13. BD ( 2) C 2- C 3 76. RY ( 5) C 4 1.36 0.99 0.033 13. BD ( 2) C 2- C 3 105. RY ( 4) C 7 1.52 1.00 0.035 14. BD ( 1) C 2- C 7 25. BD*( 1) C 1- C 2 1.58 1.02 0.036 14. BD ( 1) C 2- C 7 27. BD*( 1) C 1- H 12 0.82 1.04 0.026 14. BD ( 1) C 2- C 7 33. BD*( 1) C 3- H 10 1.96 1.07 0.041 14. BD ( 1) C 2- C 7 37. BD*( 1) C 5- C 6 0.76 1.16 0.027 14. BD ( 1) C 2- C 7 39. BD*( 1) C 6- C 7 2.94 1.36 0.056 14. BD ( 1) C 2- C 7 40. BD*( 2) C 6- C 7 1.92 0.73 0.033 14. BD ( 1) C 2- C 7 42. RY ( 1) C 1 0.81 1.36 0.030 14. BD ( 1) C 2- C 7 62. RY ( 1) C 3 0.63 1.85 0.031 14. BD ( 1) C 2- C 7 92. RY ( 1) C 6 2.25 1.37 0.050 15. BD ( 1) C 3- C 4 25. BD*( 1) C 1- C 2 2.40 1.00 0.044 15. BD ( 1) C 3- C 4 29. BD*( 1) C 2- C 3 1.65 1.13 0.039 15. BD ( 1) C 3- C 4 33. BD*( 1) C 3- H 10 1.03 1.05 0.029 15. BD ( 1) C 3- C 4 34. BD*( 1) C 4- C 5 1.40 1.14 0.036 15. BD ( 1) C 3- C 4 36. BD*( 1) C 4- H 9 0.99 1.06 0.029 15. BD ( 1) C 3- C 4 38. BD*( 1) C 5- H 8 1.61 1.06 0.037 15. BD ( 1) C 3- C 4 52. RY ( 1) C 2 1.88 1.65 0.050 15. BD ( 1) C 3- C 4 82. RY ( 1) C 5 1.20 1.77 0.041 16. BD ( 1) C 3- H 10 31. BD*( 1) C 2- C 7 3.18 1.04 0.051 16. BD ( 1) C 3- H 10 34. BD*( 1) C 4- C 5 3.45 1.04 0.053 16. BD ( 1) C 3- H 10 53. RY ( 2) C 2 0.76 1.64 0.031 16. BD ( 1) C 3- H 10 72. RY ( 1) C 4 0.95 1.73 0.036 17. BD ( 1) C 4- C 5 32. BD*( 1) C 3- C 4 1.33 1.15 0.035 17. BD ( 1) C 4- C 5 33. BD*( 1) C 3- H 10 1.49 1.05 0.035 17. BD ( 1) C 4- C 5 36. BD*( 1) C 4- H 9 0.87 1.06 0.027 17. BD ( 1) C 4- C 5 37. BD*( 1) C 5- C 6 2.51 1.14 0.048 17. BD ( 1) C 4- C 5 38. BD*( 1) C 5- H 8 1.07 1.06 0.030 17. BD ( 1) C 4- C 5 39. BD*( 1) C 6- C 7 0.80 1.35 0.029 17. BD ( 1) C 4- C 5 40. BD*( 2) C 6- C 7 5.32 0.72 0.055 17. BD ( 1) C 4- C 5 62. RY ( 1) C 3 1.06 1.84 0.039 17. BD ( 1) C 4- C 5 63. RY ( 2) C 3 0.84 1.36 0.030 17. BD ( 1) C 4- C 5 93. RY ( 2) C 6 1.39 1.37 0.039 18. BD ( 2) C 4- C 5 30. BD*( 2) C 2- C 3 19.51 0.28 0.066 18. BD ( 2) C 4- C 5 41. BD*( 3) C 6- C 7 18.54 0.36 0.073 18. BD ( 2) C 4- C 5 66. RY ( 5) C 3 1.63 0.98 0.036 18. BD ( 2) C 4- C 5 95. RY ( 4) C 6 1.85 1.05 0.039 19. BD ( 1) C 4- H 9 29. BD*( 1) C 2- C 3 3.65 1.04 0.055 19. BD ( 1) C 4- H 9 37. BD*( 1) C 5- C 6 2.85 1.05 0.049 19. BD ( 1) C 4- H 9 62. RY ( 1) C 3 0.94 1.74 0.036 19. BD ( 1) C 4- H 9 82. RY ( 1) C 5 0.82 1.68 0.033 20. BD ( 1) C 5- C 6 31. BD*( 1) C 2- C 7 0.85 1.16 0.028 20. BD ( 1) C 5- C 6 36. BD*( 1) C 4- H 9 1.99 1.07 0.041 20. BD ( 1) C 5- C 6 38. BD*( 1) C 5- H 8 1.41 1.07 0.035 20. BD ( 1) C 5- C 6 39. BD*( 1) C 6- C 7 2.66 1.36 0.054 20. BD ( 1) C 5- C 6 40. BD*( 2) C 6- C 7 2.14 0.73 0.035 20. BD ( 1) C 5- C 6 72. RY ( 1) C 4 0.81 1.85 0.034 20. BD ( 1) C 5- C 6 73. RY ( 2) C 4 0.80 1.34 0.029 20. BD ( 1) C 5- C 6 102. RY ( 1) C 7 1.93 1.33 0.045 21. BD ( 1) C 5- H 8 32. BD*( 1) C 3- C 4 2.80 1.07 0.049 21. BD ( 1) C 5- H 8 34. BD*( 1) C 4- C 5 0.52 1.05 0.021 21. BD ( 1) C 5- H 8 39. BD*( 1) C 6- C 7 1.71 1.27 0.042 21. BD ( 1) C 5- H 8 72. RY ( 1) C 4 0.95 1.75 0.036 21. BD ( 1) C 5- H 8 93. RY ( 2) C 6 0.89 1.29 0.030 22. BD ( 1) C 6- C 7 25. BD*( 1) C 1- C 2 1.06 1.07 0.030 22. BD ( 1) C 6- C 7 31. BD*( 1) C 2- C 7 1.50 1.21 0.038 22. BD ( 1) C 6- C 7 37. BD*( 1) C 5- C 6 1.18 1.21 0.034 22. BD ( 1) C 6- C 7 38. BD*( 1) C 5- H 8 0.63 1.12 0.024 22. BD ( 1) C 6- C 7 52. RY ( 1) C 2 0.68 1.71 0.031 22. BD ( 1) C 6- C 7 53. RY ( 2) C 2 1.36 1.80 0.044 22. BD ( 1) C 6- C 7 83. RY ( 2) C 5 1.48 1.43 0.041 23. BD ( 2) C 6- C 7 25. BD*( 1) C 1- C 2 7.21 0.70 0.063 23. BD ( 2) C 6- C 7 29. BD*( 1) C 2- C 3 3.36 0.83 0.047 23. BD ( 2) C 6- C 7 31. BD*( 1) C 2- C 7 4.35 0.84 0.054 23. BD ( 2) C 6- C 7 33. BD*( 1) C 3- H 10 0.91 0.75 0.023 23. BD ( 2) C 6- C 7 34. BD*( 1) C 4- C 5 3.52 0.83 0.048 23. BD ( 2) C 6- C 7 36. BD*( 1) C 4- H 9 0.84 0.76 0.023 23. BD ( 2) C 6- C 7 37. BD*( 1) C 5- C 6 4.73 0.84 0.056 23. BD ( 2) C 6- C 7 38. BD*( 1) C 5- H 8 6.72 0.76 0.064 23. BD ( 2) C 6- C 7 52. RY ( 1) C 2 1.15 1.35 0.035 23. BD ( 2) C 6- C 7 53. RY ( 2) C 2 1.65 1.44 0.043 23. BD ( 2) C 6- C 7 82. RY ( 1) C 5 1.63 1.47 0.044 23. BD ( 2) C 6- C 7 85. RY ( 4) C 5 0.58 1.67 0.028 24. BD ( 3) C 6- C 7 30. BD*( 2) C 2- C 3 19.41 0.29 0.067 24. BD ( 3) C 6- C 7 35. BD*( 2) C 4- C 5 17.73 0.28 0.063 24. BD ( 3) C 6- C 7 84. RY ( 3) C 5 1.52 1.58 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H6) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19082 2. CR ( 1) C 2 2.00000 -10.22523 3. CR ( 1) C 3 2.00000 -10.19727 4. CR ( 1) C 4 2.00000 -10.19897 5. CR ( 1) C 5 2.00000 -10.21408 6. CR ( 1) C 6 2.00000 -10.19092 7. CR ( 1) C 7 2.00000 -10.18945 8. BD ( 1) C 1- C 2 1.98892 -0.55077 32(v),29(g),39(v),62(v) 103(v),31(g) 9. BD ( 1) C 1- H 11 1.97936 -0.47148 30(v),29(v),54(v) 10. BD ( 1) C 1- H 12 1.98942 -0.47470 31(v) 11. BD ( 1) C 1- H 13 1.97936 -0.47148 30(v),29(v),54(v) 12. BD ( 1) C 2- C 3 1.95708 -0.58053 40(v),31(g),32(g),36(v) 25(g),72(v),39(v),33(g) 73(v),103(v),42(v) 13. BD ( 2) C 2- C 3 1.69050 -0.24479 35(v),41(v),26(v),28(v) 105(v),76(v),43(v) 14. BD ( 1) C 2- C 7 1.97680 -0.59528 39(g),92(v),33(v),40(g) 25(g),27(v),42(v),37(v) 62(v) 15. BD ( 1) C 3- C 4 1.98366 -0.58383 25(v),52(v),29(g),38(v) 34(g),82(v),33(g),36(g) 16. BD ( 1) C 3- H 10 1.97332 -0.48388 34(v),31(v),72(v),53(v) 17. BD ( 1) C 4- C 5 1.96195 -0.58211 40(v),37(g),33(v),93(v) 32(g),38(g),62(v),36(g) 63(v),39(v) 18. BD ( 2) C 4- C 5 1.71032 -0.24721 30(v),41(v),95(v),66(v) 19. BD ( 1) C 4- H 9 1.97438 -0.48570 29(v),37(v),62(v),82(v) 20. BD ( 1) C 5- C 6 1.98135 -0.59545 39(g),40(g),36(v),102(v) 38(g),31(v),72(v),73(v) 21. BD ( 1) C 5- H 8 1.98890 -0.49959 32(v),39(v),72(v),93(v) 34(g) 22. BD ( 1) C 6- C 7 1.98949 -0.64546 31(g),83(v),53(v),37(g) 25(v),52(v),38(v) 23. BD ( 2) C 6- C 7 1.92927 -0.28068 25(v),38(v),37(g),31(g) 34(v),29(v),53(v),82(v) 52(v),33(r),36(r),85(v) 24. BD ( 3) C 6- C 7 1.68848 -0.25716 30(v),35(v),84(v) ------ non-Lewis ---------------------------------- 25. BD*( 1) C 1- C 2 0.02220 0.42057 26. BD*( 1) C 1- H 11 0.00787 0.44570 27. BD*( 1) C 1- H 12 0.00459 0.44753 28. BD*( 1) C 1- H 13 0.00787 0.44570 29. BD*( 1) C 2- C 3 0.02486 0.55049 30. BD*( 2) C 2- C 3 0.34500 0.02982 31. BD*( 1) C 2- C 7 0.02706 0.55973 32. BD*( 1) C 3- C 4 0.01160 0.56695 33. BD*( 1) C 3- H 10 0.01190 0.47088 34. BD*( 1) C 4- C 5 0.01826 0.55269 35. BD*( 2) C 4- C 5 0.33463 0.02614 36. BD*( 1) C 4- H 9 0.01127 0.47576 37. BD*( 1) C 5- C 6 0.01813 0.56077 38. BD*( 1) C 5- H 8 0.02040 0.47915 39. BD*( 1) C 6- C 7 0.01182 0.76612 40. BD*( 2) C 6- C 7 0.07720 0.13435 41. BD*( 3) C 6- C 7 0.24183 0.11357 42. RY ( 1) C 1 0.00220 0.76817 43. RY ( 2) C 1 0.00065 1.42639 44. RY ( 3) C 1 0.00020 0.77405 45. RY ( 4) C 1 0.00004 1.48275 46. RY ( 5) C 1 0.00003 1.31216 47. RY ( 6) C 1 0.00002 3.06516 48. RY ( 7) C 1 0.00000 1.82507 49. RY ( 8) C 1 0.00000 2.16521 50. RY ( 9) C 1 0.00000 2.69205 51. RY (10) C 1 0.00000 2.10722 52. RY ( 1) C 2 0.00511 1.06650 53. RY ( 2) C 2 0.00357 1.15620 54. RY ( 3) C 2 0.00183 0.87203 55. RY ( 4) C 2 0.00101 1.44752 56. RY ( 5) C 2 0.00061 1.90885 57. RY ( 6) C 2 0.00017 2.53328 58. RY ( 7) C 2 0.00016 1.74987 59. RY ( 8) C 2 0.00012 2.08105 60. RY ( 9) C 2 0.00004 3.85297 61. RY (10) C 2 0.00000 2.27395 62. RY ( 1) C 3 0.00410 1.25531 63. RY ( 2) C 3 0.00183 0.77822 64. RY ( 3) C 3 0.00065 1.92334 65. RY ( 4) C 3 0.00058 1.16521 66. RY ( 5) C 3 0.00041 0.73439 67. RY ( 6) C 3 0.00011 2.22090 68. RY ( 7) C 3 0.00003 4.17755 69. RY ( 8) C 3 0.00001 2.21478 70. RY ( 9) C 3 0.00001 1.69271 71. RY (10) C 3 0.00000 2.22622 72. RY ( 1) C 4 0.00425 1.25108 73. RY ( 2) C 4 0.00223 0.74340 74. RY ( 3) C 4 0.00072 1.93436 75. RY ( 4) C 4 0.00059 1.07864 76. RY ( 5) C 4 0.00038 0.74671 77. RY ( 6) C 4 0.00011 2.25077 78. RY ( 7) C 4 0.00004 4.21515 79. RY ( 8) C 4 0.00000 2.16448 80. RY ( 9) C 4 0.00000 1.66228 81. RY (10) C 4 0.00000 2.24748 82. RY ( 1) C 5 0.00476 1.19028 83. RY ( 2) C 5 0.00281 0.78489 84. RY ( 3) C 5 0.00062 1.32203 85. RY ( 4) C 5 0.00057 1.38541 86. RY ( 5) C 5 0.00053 1.28473 87. RY ( 6) C 5 0.00006 3.15545 88. RY ( 7) C 5 0.00004 2.10391 89. RY ( 8) C 5 0.00000 2.90871 90. RY ( 9) C 5 0.00000 1.75611 91. RY (10) C 5 0.00000 2.33823 92. RY ( 1) C 6 0.00368 0.77235 93. RY ( 2) C 6 0.00234 0.78754 94. RY ( 3) C 6 0.00081 1.95688 95. RY ( 4) C 6 0.00040 0.80764 96. RY ( 5) C 6 0.00016 1.21365 97. RY ( 6) C 6 0.00005 2.29868 98. RY ( 7) C 6 0.00002 4.10129 99. RY ( 8) C 6 0.00000 2.16290 100. RY ( 9) C 6 0.00000 1.75272 101. RY (10) C 6 0.00000 2.39346 102. RY ( 1) C 7 0.00310 0.73074 103. RY ( 2) C 7 0.00256 0.81128 104. RY ( 3) C 7 0.00071 2.02437 105. RY ( 4) C 7 0.00042 0.75080 106. RY ( 5) C 7 0.00021 1.20942 107. RY ( 6) C 7 0.00006 2.34050 108. RY ( 7) C 7 0.00001 4.11634 109. RY ( 8) C 7 0.00000 2.28714 110. RY ( 9) C 7 0.00000 1.75196 111. RY (10) C 7 0.00000 2.29184 112. RY ( 1) H 8 0.00095 0.56203 113. RY ( 1) H 9 0.00078 0.57701 114. RY ( 1) H 10 0.00086 0.59025 115. RY ( 1) H 11 0.00092 0.65272 116. RY ( 1) H 12 0.00080 0.66422 117. RY ( 1) H 13 0.00092 0.65272 ------------------------------- Total Lewis 46.74254 ( 97.3803%) Valence non-Lewis 1.19650 ( 2.4927%) Rydberg non-Lewis 0.06095 ( 0.1270%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.07203744 2 2 0 86 0 2.534 1.375 2 23/84 0.07049612 24 98 0 0 0 0.155 0.050 QPNRT(23/84): D(0)=0.10371142; D(w)=0.07049612; dbmax=0.155; dbrms=0.050 Timing(sec): search=1.10; Gram matrix=0.10; minimize=0.00; other=0.14 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 2 0 0 0 1 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 1 0 0 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 6. C 0 0 0 0 1 0 3 0 0 0 0 0 0 7. C 0 1 0 0 0 3 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 41.36 2 30.91 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7) 3 3.62 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 3 4 3.45 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 4 5 3.04 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7 6 2.99 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 6 7 2.28 C 4- C 5, ( C 4- H 9), ( C 5- C 6), H 9 8 2.03 C 2- C 3, ( C 2- C 7), ( C 3- H 10), H 10 9 1.62 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 10 1.29 ( C 3- C 4), C 4- C 5, ( C 5- H 8), H 8 11 1.00 C 4- C 5, ( C 4- H 9), ( C 5- C 6), C 6 12 0.98 ( C 1- C 2), ( C 2- C 7), C 1, C 2 13 0.98 C 1- C 2, ( C 1- H 12), ( C 2- C 7), C 7 14 0.81 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 6 15 0.77 ( C 3- C 4), C 4- C 5, ( C 5- H 8), C 3 16 0.76 C 2- C 3, ( C 2- C 7), ( C 3- H 10), C 7 17 0.59 ( C 1- C 2), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 1 18 0.54 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7 19 0.39 ( C 1- C 2), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 1 20 0.36 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 others 0.24 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0241 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9695 0.0107 1.5069 0.0000 0.0000 0.0000 1.5023 0.0000 0.0000 c 0.9332 --- 1.4571 0.0000 0.0000 0.0000 1.4726 0.0000 0.0000 i 0.0362 --- 0.0498 0.0000 0.0000 0.0000 0.0298 0.0000 0.0000 3. C t 0.0000 1.5069 0.0439 1.4263 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4571 --- 1.4166 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0498 --- 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4263 0.0507 1.5163 0.0000 0.0000 0.0000 0.9672 c 0.0000 0.0000 1.4166 --- 1.4605 0.0000 0.0000 0.0000 0.7314 i 0.0000 0.0000 0.0097 --- 0.0558 0.0000 0.0000 0.0000 0.2358 5. C t 0.0000 0.0000 0.0000 1.5163 0.0010 1.5038 0.0000 0.9789 0.0000 c 0.0000 0.0000 0.0000 1.4605 --- 1.4615 0.0000 0.7285 0.0000 i 0.0000 0.0000 0.0000 0.0558 --- 0.0423 0.0000 0.2504 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.5038 0.0480 2.3794 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4615 --- 2.3637 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0423 --- 0.0157 0.0000 0.0000 7. C t 0.0000 1.5023 0.0000 0.0000 0.0000 2.3794 0.0532 0.0000 0.0000 c 0.0000 1.4726 0.0000 0.0000 0.0000 2.3637 --- 0.0000 0.0000 i 0.0000 0.0298 0.0000 0.0000 0.0000 0.0157 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9789 0.0000 0.0000 0.0134 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7285 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2504 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9672 0.0000 0.0000 0.0000 0.0000 0.0228 c 0.0000 0.0000 0.0000 0.7314 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2358 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 1.0000 0.9902 1.0000 c 0.0000 0.7506 0.7527 0.7506 i 0.0000 0.2494 0.2375 0.2494 2. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 3. C t 0.9712 0.0000 0.0000 0.0000 c 0.7372 0.0000 0.0000 0.0000 i 0.2340 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0203 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9597 3.1872 0.7724 7.9675 2. C 3.9787 3.8629 0.1158 7.9787 3. C 3.9043 3.6108 0.2935 7.8964 4. C 3.9098 3.6084 0.3014 7.9212 5. C 3.9990 3.6505 0.3486 8.0000 6. C 3.8832 3.8252 0.0580 7.8625 7. C 3.8817 3.8363 0.0455 7.8698 8. H 0.9789 0.7285 0.2504 1.9846 9. H 0.9672 0.7314 0.2358 1.9800 10. H 0.9712 0.7372 0.2340 1.9829 11. H 1.0000 0.7506 0.2494 2.0000 12. H 0.9902 0.7527 0.2375 1.9804 13. H 1.0000 0.7506 0.2494 2.0000 $NRTSTR STR ! Wgt=41.36%; rhoNL=1.25746; D(0)=0.10371 BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=30.91%; rhoNL=1.46311; D(0)=0.11186 BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 7 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 D 6 7 END END STR ! Wgt=3.62%; rhoNL=3.20402; D(0)=0.16551 LONE 3 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 T 2 7 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 END END STR ! Wgt=3.45%; rhoNL=3.19508; D(0)=0.16528 LONE 4 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 7 D 3 4 S 3 10 S 4 9 T 5 6 S 5 8 S 6 7 END END STR ! Wgt=3.04%; rhoNL=3.20911; D(0)=0.16564 LONE 7 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 D 2 7 D 3 4 S 3 10 S 4 9 T 5 6 S 5 8 S 6 7 END END STR ! Wgt=2.99%; rhoNL=3.18946; D(0)=0.16513 LONE 6 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 T 2 7 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 END END STR ! Wgt=2.28%; rhoNL=3.18556; D(0)=0.16503 LONE 9 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 3 4 S 3 10 T 4 5 S 5 8 T 6 7 END END STR ! Wgt=2.03%; rhoNL=3.17703; D(0)=0.16481 LONE 10 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 T 2 3 S 3 4 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=1.62%; rhoNL=3.15684; D(0)=0.16429 LONE 4 1 END BOND S 1 11 S 1 12 S 1 13 T 2 3 S 2 7 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 T 6 7 END END STR ! Wgt=1.29%; rhoNL=3.19932; D(0)=0.16539 LONE 8 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 3 10 T 4 5 S 4 9 S 5 6 T 6 7 END END STR ! Wgt=1.00%; rhoNL=2.96569; D(0)=0.15924 LONE 6 1 END BOND S 1 2 S 1 11 S 1 12 S 1 13 D 2 3 S 2 7 S 3 4 S 3 10 T 4 5 S 5 8 T 6 7 END END $END NBO analysis completed in 1.84 CPU seconds (2 wall seconds) Maximum scratch memory used by NBO was 52348094 words (399.38 MB) Maximum scratch memory used by G16NBO was 29625 words (0.23 MB) Opening RunExU unformatted file "/scratch/webmo-13362/574841/Gau-29176.EUF" Read unf file /scratch/webmo-13362/574841/Gau-29176.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H6 2-methylbenzene Cs NAtoms= 13 NBasis= 117 NBsUse= 117 ICharg= 0 Multip= 1 NE= 48 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 NRI=1 N= 13 Recovered energy= -270.230191310 dipole= 0.549067200993 0.163872128882 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C7H6\BESSELMAN\16-Feb-2021\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C7 H6 2-methylbenzene Cs\\0,1\C\C,1,1.503305378\C,2,1.417314174,1,123.833 2704\C,3,1.407268929,2,123.410649,1,180.,0\C,4,1.411223345,3,122.51027 04,2,0.,0\C,5,1.386244123,4,110.0909363,3,0.,0\C,2,1.390472996,3,108.6 830524,4,0.,0\H,5,1.085045973,6,127.2053405,7,180.,0\H,4,1.088215169,3 ,118.6815117,2,180.,0\H,3,1.088814165,4,118.569249,5,180.,0\H,1,1.0966 20258,2,111.1184869,3,-120.4359698,0\H,1,1.094200929,2,111.148244,3,0. ,0\H,1,1.096620258,2,111.1184869,3,120.4359698,0\\Version=ES64L-G16Rev C.01\State=1-A'\HF=-270.2301913\RMSD=3.893e-09\Dipole=0.529213,0.,-0.2 196871\Quadrupole=-0.6416942,-2.6258168,3.267511,0.,0.7920098,0.\PG=CS [SG(C7H4),X(H2)]\\@ The archive entry for this job was punched. YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 1 minutes 18.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 16 21:23:56 2021.