Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/366901/Gau-28179.inp" -scrdir="/scratch/webmo-13362/366901/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Apr-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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=2103/1,12; 99/5=1,9=1/99; -------------------------- C7H10 cyclohepta-1,3-diene -------------------------- 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 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 6 B9 7 A8 1 D7 0 H 6 B10 7 A9 1 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 3 A13 4 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50556 B2 1.34581 B3 1.46484 B4 1.34581 B5 1.50556 B6 1.53587 B7 1.0972 B8 1.09772 B9 1.09909 B10 1.10218 B11 1.08999 B12 1.08973 B13 1.08973 B14 1.08999 B15 1.09909 B16 1.10218 A1 128.42125 A2 130.11184 A3 130.11184 A4 128.42125 A5 116.33026 A6 109.04181 A7 108.02022 A8 108.2411 A9 109.47111 A10 116.63357 A11 116.16797 A12 113.6987 A13 116.63357 A14 107.99126 A15 109.27153 D1 2.32827 D2 0. D3 -2.32827 D4 28.40273 D5 55.22867 D6 170.63645 D7 -170.12809 D8 -56.30227 D9 177.69439 D10 179.48422 D11 -178.22349 D12 -177.69439 D13 150.2678 D14 -96.14035 1 tetrahedral angles replaced. 1 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 1.505563 3 6 0 1.054393 0.000000 2.341901 4 6 0 2.489417 0.045512 2.051413 5 6 0 3.133892 0.099391 0.871178 6 6 0 2.548917 0.080838 -0.515970 7 6 0 1.210830 -0.654768 -0.681228 8 1 0 1.318568 -1.681581 -0.309872 9 1 0 0.995916 -0.731630 -1.754959 10 1 0 3.283163 -0.385526 -1.187831 11 1 0 2.446928 1.115583 -0.881621 12 1 0 4.221193 0.164833 0.910722 13 1 0 3.116321 0.063923 2.942575 14 1 0 0.823139 -0.008804 3.406778 15 1 0 -0.988303 -0.000385 1.965265 16 1 0 -0.907736 -0.518440 -0.339480 17 1 0 -0.111288 1.034449 -0.363769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505563 0.000000 3 C 2.568316 1.345810 0.000000 4 C 3.226076 2.548965 1.464838 0.000000 5 C 3.254245 3.199000 2.548965 1.345810 0.000000 6 C 2.601872 3.254245 3.226076 2.568316 1.505563 7 C 1.535872 2.583967 3.097176 3.097176 2.583967 8 H 2.159249 2.803951 3.151096 3.151096 2.803951 9 H 2.146395 3.486852 4.162087 4.162087 3.486852 10 H 3.512653 4.264054 4.192261 3.362816 2.120600 11 H 2.830060 3.595918 3.684396 3.122426 2.139362 12 H 4.321464 4.266084 3.479090 2.077128 1.089986 13 H 4.286525 3.432281 2.148592 1.089733 2.071776 14 H 3.504821 2.071776 1.089733 2.148592 3.432281 15 H 2.199775 1.089986 2.077128 3.479090 4.266084 16 H 1.099095 2.120600 3.362816 4.192261 4.264054 17 H 1.102179 2.139363 3.122427 3.684396 3.595917 6 7 8 9 10 6 C 0.000000 7 C 1.535872 0.000000 8 H 2.159249 1.097204 0.000000 9 H 2.146395 1.097723 1.759202 0.000000 10 H 1.099095 2.150279 2.512012 2.381789 0.000000 11 H 1.102179 2.168465 3.069890 2.506063 1.745389 12 H 2.199775 3.502618 3.650250 4.279242 2.363624 13 H 3.504821 4.156845 4.105742 5.214965 4.158137 14 H 4.286525 4.156845 4.105742 5.214965 5.225329 15 H 4.321464 3.502618 3.650250 4.279242 5.323135 16 H 3.512653 2.150279 2.512012 2.381789 4.277966 17 H 2.830058 2.168463 3.069888 2.506062 3.770637 11 12 13 14 15 11 H 0.000000 12 H 2.695261 0.000000 13 H 4.022257 2.315028 0.000000 14 H 4.721366 4.219859 2.340824 0.000000 15 H 4.599017 5.317726 4.219859 2.315028 0.000000 16 H 3.770639 5.323135 5.225329 4.158137 2.363624 17 H 2.611364 4.599016 4.721366 4.022258 2.695263 16 17 16 H 0.000000 17 H 1.745389 0.000000 Stoichiometry C7H10 Framework group C1[X(C7H10)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300936 -0.988885 0.214386 2 6 0 1.599500 0.479395 0.066965 3 6 0 0.732420 1.499627 -0.069062 4 6 0 -0.732418 1.499628 -0.069062 5 6 0 -1.599500 0.479397 0.066965 6 6 0 -1.300936 -0.988883 0.214386 7 6 0 -0.000001 -1.487756 -0.431829 8 1 0 -0.000001 -1.213642 -1.494241 9 1 0 -0.000001 -2.584758 -0.392048 10 1 0 -2.138984 -1.551111 -0.221029 11 1 0 -1.305684 -1.255477 1.283827 12 1 0 -2.658863 0.735896 0.072310 13 1 0 -1.170411 2.492326 -0.170209 14 1 0 1.170413 2.492325 -0.170209 15 1 0 2.658863 0.735893 0.072310 16 1 0 2.138982 -1.551113 -0.221029 17 1 0 1.305680 -1.255479 1.283827 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3976867 3.2812580 1.7804448 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 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 **** 16 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 **** 17 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 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 286.4937618605 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.59D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -272.730900897 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18431 -10.18431 -10.18120 -10.18113 -10.18113 Alpha occ. eigenvalues -- -10.17839 -10.17807 -0.82040 -0.75732 -0.75629 Alpha occ. eigenvalues -- -0.65602 -0.63202 -0.54699 -0.49294 -0.48872 Alpha occ. eigenvalues -- -0.45561 -0.42340 -0.41270 -0.40888 -0.37398 Alpha occ. eigenvalues -- -0.34551 -0.34325 -0.32127 -0.31124 -0.29269 Alpha occ. eigenvalues -- -0.20835 Alpha virt. eigenvalues -- -0.01889 0.08133 0.10530 0.12376 0.12997 Alpha virt. eigenvalues -- 0.14528 0.16209 0.16297 0.18091 0.19684 Alpha virt. eigenvalues -- 0.20987 0.21001 0.21952 0.23462 0.29070 Alpha virt. eigenvalues -- 0.29167 0.38279 0.38526 0.47941 0.48366 Alpha virt. eigenvalues -- 0.52108 0.53056 0.57868 0.58176 0.59528 Alpha virt. eigenvalues -- 0.60933 0.61126 0.63268 0.65373 0.66010 Alpha virt. eigenvalues -- 0.68253 0.70149 0.72530 0.75030 0.79823 Alpha virt. eigenvalues -- 0.84389 0.85961 0.86065 0.86961 0.87982 Alpha virt. eigenvalues -- 0.89542 0.89674 0.91325 0.92897 0.94648 Alpha virt. eigenvalues -- 0.97228 0.98077 1.00715 1.08202 1.08268 Alpha virt. eigenvalues -- 1.09177 1.19576 1.20009 1.30611 1.37630 Alpha virt. eigenvalues -- 1.45603 1.49737 1.51295 1.51591 1.59739 Alpha virt. eigenvalues -- 1.62254 1.66462 1.72469 1.77318 1.80292 Alpha virt. eigenvalues -- 1.85225 1.88972 1.92314 1.93143 1.97810 Alpha virt. eigenvalues -- 1.99982 2.01500 2.07611 2.16007 2.16070 Alpha virt. eigenvalues -- 2.18862 2.19812 2.30133 2.33530 2.35272 Alpha virt. eigenvalues -- 2.36201 2.37985 2.47115 2.53703 2.59867 Alpha virt. eigenvalues -- 2.60476 2.62843 2.70529 2.75844 2.84394 Alpha virt. eigenvalues -- 2.94854 3.21459 4.06978 4.16755 4.16943 Alpha virt. eigenvalues -- 4.30058 4.38234 4.53044 4.66176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18431 -10.18431 -10.18120 -10.18113 -10.18113 1 1 C 1S -0.70078 0.70175 -0.02942 -0.03178 -0.02757 2 2S -0.03585 0.03528 -0.00171 -0.00169 -0.00161 3 2PX 0.00019 0.00015 0.00005 -0.00001 0.00004 4 2PY 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0.00013 0.00007 0.00009 0.00002 25 4XX 0.00031 -0.00034 0.00088 -0.00641 -0.00650 26 4YY 0.00060 -0.00056 0.00088 -0.00630 -0.00642 27 4ZZ 0.00046 -0.00038 0.00085 -0.00661 -0.00666 28 4XY -0.00001 -0.00004 0.00005 -0.00012 -0.00010 29 4XZ 0.00000 0.00000 0.00006 0.00002 0.00002 30 4YZ -0.00002 0.00004 0.00000 -0.00005 -0.00004 31 3 C 1S -0.00180 0.00155 -0.01411 0.10132 0.09256 32 2S -0.00020 0.00000 -0.00069 0.00458 0.00413 33 2PX 0.00005 0.00000 0.00005 -0.00008 -0.00025 34 2PY -0.00005 0.00008 0.00003 0.00026 0.00023 35 2PZ 0.00002 -0.00003 0.00004 -0.00004 -0.00002 36 3S 0.00273 0.00053 0.00024 0.00213 0.00409 37 3PX -0.00216 0.00039 0.00012 0.00045 0.00029 38 3PY -0.00112 -0.00012 -0.00012 -0.00136 -0.00266 39 3PZ 0.00002 0.00008 -0.00006 0.00016 0.00029 40 4XX -0.00004 0.00002 0.00016 -0.00120 -0.00107 41 4YY 0.00000 -0.00003 0.00012 -0.00113 -0.00104 42 4ZZ -0.00001 -0.00007 0.00010 -0.00113 -0.00102 43 4XY 0.00003 -0.00003 -0.00004 0.00004 0.00003 44 4XZ -0.00001 0.00001 0.00002 -0.00001 -0.00001 45 4YZ 0.00001 -0.00002 0.00001 0.00000 0.00000 46 4 C 1S 0.00181 0.00155 -0.01412 0.10195 -0.09187 47 2S 0.00020 0.00000 -0.00069 0.00461 -0.00410 48 2PX 0.00005 0.00000 -0.00005 0.00008 -0.00025 49 2PY 0.00005 0.00008 0.00003 0.00027 -0.00023 50 2PZ -0.00002 -0.00003 0.00004 -0.00004 0.00002 51 3S -0.00273 0.00053 0.00024 0.00216 -0.00408 52 3PX -0.00217 -0.00039 -0.00012 -0.00045 0.00028 53 3PY 0.00112 -0.00013 -0.00012 -0.00138 0.00265 54 3PZ -0.00001 0.00008 -0.00006 0.00016 -0.00029 55 4XX 0.00004 0.00002 0.00016 -0.00120 0.00106 56 4YY 0.00000 -0.00003 0.00012 -0.00114 0.00103 57 4ZZ 0.00000 -0.00007 0.00010 -0.00113 0.00101 58 4XY 0.00003 0.00003 0.00004 -0.00004 0.00003 59 4XZ -0.00001 -0.00001 -0.00002 0.00001 -0.00001 60 4YZ -0.00001 -0.00002 0.00001 0.00000 0.00000 61 5 C 1S 0.02726 0.02744 -0.09507 0.68970 -0.69302 62 2S 0.00098 0.00122 -0.00484 0.03420 -0.03451 63 2PX -0.00007 -0.00007 -0.00008 0.00001 -0.00006 64 2PY 0.00016 0.00013 0.00011 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0.00159 91 92 93 94 95 91 7 C 1S 2.05076 92 2S -0.05378 0.30556 93 2PX 0.00000 0.00000 0.38120 94 2PY 0.00165 -0.00049 0.00000 0.40151 95 2PZ 0.00346 -0.00144 0.00000 -0.01067 0.39787 96 3S -0.18204 0.27789 0.00000 0.01728 -0.00811 97 3PX 0.00000 0.00000 0.17107 0.00000 0.00000 98 3PY 0.00140 -0.00485 0.00000 0.17039 -0.00165 99 3PZ 0.00029 -0.00298 0.00000 0.00301 0.18165 100 4XX -0.01468 -0.00705 0.00000 0.01057 0.01271 101 4YY -0.01778 -0.00062 0.00000 -0.02520 0.00347 102 4ZZ -0.01743 -0.00155 0.00000 0.01054 -0.02160 103 4XY 0.00000 0.00000 0.00963 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.01199 0.00000 0.00000 105 4YZ 0.00082 -0.00184 0.00000 0.00118 0.00941 106 8 H 1S -0.05319 0.10157 0.00000 0.07443 -0.25671 107 2S -0.00664 0.02074 0.00000 0.06874 -0.22465 108 9 H 1S -0.05246 0.10130 0.00000 -0.26828 0.01764 109 2S -0.00611 0.02085 0.00000 -0.24754 0.01891 110 10 H 1S 0.00920 -0.02004 0.03123 0.00214 -0.00238 111 2S 0.01066 -0.02133 0.06634 0.00264 -0.00440 112 11 H 1S 0.00710 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0.00863 123 2S -0.03526 -0.02342 0.00165 -0.00715 0.00636 124 17 H 1S -0.02644 -0.02161 0.00007 -0.01397 -0.00191 125 2S -0.02015 -0.02555 0.00223 -0.02864 -0.00444 101 102 103 104 105 101 4YY 0.00203 102 4ZZ -0.00079 0.00199 103 4XY 0.00000 0.00000 0.00057 104 4XZ 0.00000 0.00000 0.00030 0.00072 105 4YZ 0.00008 -0.00045 0.00000 0.00000 0.00030 106 8 H 1S -0.00679 0.01647 0.00000 0.00000 -0.00643 107 2S -0.00685 0.01603 0.00000 0.00000 -0.00529 108 9 H 1S 0.01784 -0.00822 0.00000 0.00000 -0.00082 109 2S 0.01721 -0.00810 0.00000 0.00000 0.00002 110 10 H 1S -0.00309 -0.00258 0.00279 0.00214 -0.00110 111 2S -0.00252 -0.00205 0.00417 0.00426 -0.00117 112 11 H 1S -0.00256 0.00711 0.00082 -0.00547 0.00004 113 2S -0.00255 0.00906 0.00141 -0.00329 -0.00121 114 12 H 1S -0.00212 0.00088 0.00089 -0.00085 -0.00039 115 2S -0.00370 0.00128 0.00100 -0.00178 -0.00040 116 13 H 1S 0.00056 -0.00018 -0.00094 0.00008 0.00043 117 2S 0.00137 -0.00068 -0.00174 0.00036 0.00072 118 14 H 1S 0.00056 -0.00018 0.00094 -0.00008 0.00043 119 2S 0.00137 -0.00068 0.00174 -0.00036 0.00072 120 15 H 1S -0.00212 0.00088 -0.00089 0.00085 -0.00039 121 2S -0.00370 0.00128 -0.00100 0.00178 -0.00040 122 16 H 1S -0.00309 -0.00258 -0.00279 -0.00214 -0.00110 123 2S -0.00252 -0.00205 -0.00417 -0.00426 -0.00117 124 17 H 1S -0.00256 0.00711 -0.00082 0.00547 0.00004 125 2S -0.00255 0.00906 -0.00141 0.00329 -0.00121 106 107 108 109 110 106 8 H 1S 0.21380 107 2S 0.16900 0.15526 108 9 H 1S -0.02374 -0.04761 0.21621 109 2S -0.04930 -0.05216 0.17785 0.16571 110 10 H 1S -0.01138 -0.01247 -0.01700 -0.01635 0.21562 111 2S -0.00977 -0.01163 -0.01661 -0.01592 0.17509 112 11 H 1S 0.02702 0.04942 -0.01312 -0.01213 -0.02096 113 2S 0.05139 0.07110 -0.01491 -0.01360 -0.04766 114 12 H 1S 0.00312 0.00584 -0.00954 -0.02234 -0.02172 115 2S 0.00470 0.00740 -0.02110 -0.03548 -0.02081 116 13 H 1S -0.00087 -0.00224 0.00192 0.00344 -0.00711 117 2S -0.00369 -0.00648 0.00572 0.00971 -0.01758 118 14 H 1S -0.00087 -0.00224 0.00192 0.00344 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0.00011 0.00000 0.00000 124 17 H 1S 0.00001 0.00000 0.00020 0.00000 0.00000 125 2S 0.00011 0.00020 0.00273 0.00000 -0.00001 116 117 118 119 120 116 13 H 1S 0.21942 117 2S 0.11912 0.17189 118 14 H 1S -0.00003 -0.00129 0.21942 119 2S -0.00129 -0.00586 0.11912 0.17189 120 15 H 1S 0.00000 0.00000 -0.00004 -0.00167 0.21795 121 2S 0.00000 -0.00019 -0.00181 -0.00816 0.11640 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 123 2S 0.00000 0.00000 0.00000 -0.00019 -0.00102 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 -0.00017 0.00021 121 122 123 124 125 121 2S 0.16381 122 16 H 1S -0.00100 0.21562 123 2S -0.00394 0.11526 0.16072 124 17 H 1S 0.00022 -0.00045 -0.00771 0.21357 125 2S 0.00230 -0.00753 -0.02316 0.11312 0.15919 Gross orbital populations: 1 1 1 C 1S 1.99213 2 2S 0.68116 3 2PX 0.70663 4 2PY 0.69859 5 2PZ 0.70851 6 3S 0.59218 7 3PX 0.27914 8 3PY 0.29134 9 3PZ 0.31985 10 4XX 0.00023 11 4YY -0.00101 12 4ZZ 0.00623 13 4XY 0.00985 14 4XZ 0.00535 15 4YZ 0.00629 16 2 C 1S 1.99187 17 2S 0.70907 18 2PX 0.74523 19 2PY 0.73677 20 2PZ 0.56272 21 3S 0.52035 22 3PX 0.25112 23 3PY 0.16933 24 3PZ 0.42329 25 4XX 0.01185 26 4YY 0.00212 27 4ZZ -0.02409 28 4XY 0.01027 29 4XZ 0.00187 30 4YZ 0.00611 31 3 C 1S 1.99184 32 2S 0.70869 33 2PX 0.73673 34 2PY 0.75101 35 2PZ 0.57867 36 3S 0.49857 37 3PX 0.18934 38 3PY 0.22019 39 3PZ 0.43797 40 4XX 0.00322 41 4YY 0.00934 42 4ZZ -0.02415 43 4XY 0.01175 44 4XZ 0.00595 45 4YZ 0.00255 46 4 C 1S 1.99184 47 2S 0.70869 48 2PX 0.73673 49 2PY 0.75101 50 2PZ 0.57867 51 3S 0.49857 52 3PX 0.18934 53 3PY 0.22019 54 3PZ 0.43797 55 4XX 0.00322 56 4YY 0.00934 57 4ZZ -0.02415 58 4XY 0.01175 59 4XZ 0.00595 60 4YZ 0.00255 61 5 C 1S 1.99187 62 2S 0.70907 63 2PX 0.74523 64 2PY 0.73677 65 2PZ 0.56272 66 3S 0.52035 67 3PX 0.25112 68 3PY 0.16933 69 3PZ 0.42329 70 4XX 0.01185 71 4YY 0.00212 72 4ZZ -0.02409 73 4XY 0.01027 74 4XZ 0.00187 75 4YZ 0.00611 76 6 C 1S 1.99213 77 2S 0.68116 78 2PX 0.70663 79 2PY 0.69859 80 2PZ 0.70851 81 3S 0.59218 82 3PX 0.27914 83 3PY 0.29134 84 3PZ 0.31985 85 4XX 0.00023 86 4YY -0.00101 87 4ZZ 0.00623 88 4XY 0.00985 89 4XZ 0.00535 90 4YZ 0.00629 91 7 C 1S 1.99207 92 2S 0.67969 93 2PX 0.68609 94 2PY 0.70994 95 2PZ 0.70741 96 3S 0.59446 97 3PX 0.24294 98 3PY 0.30978 99 3PZ 0.31532 100 4XX -0.00308 101 4YY 0.00787 102 4ZZ 0.00625 103 4XY 0.00537 104 4XZ 0.00684 105 4YZ 0.00248 106 8 H 1S 0.52928 107 2S 0.32323 108 9 H 1S 0.53255 109 2S 0.33738 110 10 H 1S 0.53038 111 2S 0.33013 112 11 H 1S 0.52581 113 2S 0.32479 114 12 H 1S 0.53438 115 2S 0.34322 116 13 H 1S 0.53619 117 2S 0.34614 118 14 H 1S 0.53619 119 2S 0.34614 120 15 H 1S 0.53438 121 2S 0.34322 122 16 H 1S 0.53038 123 2S 0.33013 124 17 H 1S 0.52581 125 2S 0.32479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042147 0.372285 -0.039170 -0.011352 0.000333 -0.039897 2 C 0.372285 4.933488 0.658148 -0.037393 -0.016826 0.000333 3 C -0.039170 0.658148 4.840553 0.428272 -0.037393 -0.011352 4 C -0.011352 -0.037393 0.428272 4.840553 0.658148 -0.039170 5 C 0.000333 -0.016826 -0.037393 0.658148 4.933488 0.372285 6 C -0.039897 0.000333 -0.011352 -0.039170 0.372285 5.042147 7 C 0.369996 -0.036994 -0.003983 -0.003983 -0.036993 0.369996 8 H -0.040937 -0.005633 0.001913 0.001913 -0.005633 -0.040937 9 H -0.033540 0.004890 0.000040 0.000040 0.004890 -0.033540 10 H 0.005012 -0.000085 -0.000053 0.003995 -0.030983 0.362230 11 H -0.006343 -0.000031 0.001064 -0.004335 -0.037147 0.365942 12 H -0.000129 -0.000109 0.006139 -0.030405 0.355212 -0.056895 13 H -0.000082 0.006801 -0.046380 0.354611 -0.048076 0.006878 14 H 0.006878 -0.048076 0.354611 -0.046380 0.006801 -0.000082 15 H -0.056895 0.355212 -0.030405 0.006139 -0.000109 -0.000129 16 H 0.362230 -0.030983 0.003995 -0.000053 -0.000085 0.005012 17 H 0.365942 -0.037147 -0.004335 0.001064 -0.000031 -0.006343 7 8 9 10 11 12 1 C 0.369996 -0.040937 -0.033540 0.005012 -0.006343 -0.000129 2 C -0.036994 -0.005633 0.004890 -0.000085 -0.000031 -0.000109 3 C -0.003983 0.001913 0.000040 -0.000053 0.001064 0.006139 4 C -0.003983 0.001913 0.000040 0.003995 -0.004335 -0.030405 5 C -0.036993 -0.005633 0.004890 -0.030983 -0.037147 0.355212 6 C 0.369996 -0.040937 -0.033540 0.362230 0.365942 -0.056895 7 C 4.993741 0.381124 0.363946 -0.034020 -0.036862 0.004370 8 H 0.381124 0.591556 -0.036831 -0.002661 0.005528 0.000173 9 H 0.363946 -0.036831 0.616072 -0.004652 -0.003180 -0.000188 10 H -0.034020 -0.002661 -0.004652 0.606854 -0.038845 -0.005988 11 H -0.036862 0.005528 -0.003180 -0.038845 0.598991 0.002739 12 H 0.004370 0.000173 -0.000188 -0.005988 0.002739 0.614552 13 H -0.000199 -0.000052 0.000004 -0.000202 -0.000175 -0.011677 14 H -0.000199 -0.000052 0.000004 0.000002 0.000000 -0.000202 15 H 0.004370 0.000173 -0.000188 0.000004 -0.000006 0.000004 16 H -0.034020 -0.002661 -0.004652 -0.000211 0.000120 0.000004 17 H -0.036862 0.005528 -0.003180 0.000120 0.003141 -0.000006 13 14 15 16 17 1 C -0.000082 0.006878 -0.056895 0.362230 0.365942 2 C 0.006801 -0.048076 0.355212 -0.030983 -0.037147 3 C -0.046380 0.354611 -0.030405 0.003995 -0.004335 4 C 0.354611 -0.046380 0.006139 -0.000053 0.001064 5 C -0.048076 0.006801 -0.000109 -0.000085 -0.000031 6 C 0.006878 -0.000082 -0.000129 0.005012 -0.006343 7 C -0.000199 -0.000199 0.004370 -0.034020 -0.036862 8 H -0.000052 -0.000052 0.000173 -0.002661 0.005528 9 H 0.000004 0.000004 -0.000188 -0.004652 -0.003180 10 H -0.000202 0.000002 0.000004 -0.000211 0.000120 11 H -0.000175 0.000000 -0.000006 0.000120 0.003141 12 H -0.011677 -0.000202 0.000004 0.000004 -0.000006 13 H 0.629556 -0.008478 -0.000202 0.000002 0.000000 14 H -0.008478 0.629556 -0.011677 -0.000202 -0.000175 15 H -0.000202 -0.011677 0.614552 -0.005988 0.002739 16 H 0.000002 -0.000202 -0.005988 0.606854 -0.038845 17 H 0.000000 -0.000175 0.002739 -0.038845 0.598991 Mulliken charges: 1 1 C -0.296477 2 C -0.117881 3 C -0.121664 4 C -0.121664 5 C -0.117881 6 C -0.296477 7 C -0.263426 8 H 0.147489 9 H 0.130066 10 H 0.139483 11 H 0.149400 12 H 0.122404 13 H 0.117670 14 H 0.117670 15 H 0.122404 16 H 0.139483 17 H 0.149400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007594 2 C 0.004523 3 C -0.003994 4 C -0.003994 5 C 0.004523 6 C -0.007594 7 C 0.014129 Electronic spatial extent (au): = 733.3655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.6254 Z= 0.0931 Tot= 0.6323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8468 YY= -41.1451 ZZ= -45.1117 XY= 0.0000 XZ= 0.0000 YZ= -0.5734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5211 YY= 1.2227 ZZ= -2.7438 XY= 0.0000 XZ= 0.0000 YZ= -0.5734 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.8001 ZZZ= 0.7906 XYY= 0.0000 XXY= 0.0159 XXZ= -0.1158 XZZ= 0.0000 YZZ= -3.8297 YYZ= -0.8759 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.2825 YYYY= -438.2152 ZZZZ= -80.3709 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.8651 ZZZX= 0.0000 ZZZY= -1.4443 XXYY= -149.7628 XXZZ= -96.8694 YYZZ= -93.9935 XXYZ= 0.6387 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.864937618605D+02 E-N=-1.203532714548D+03 KE= 2.699800513946D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184311 15.886029 2 O -10.184307 15.883214 3 O -10.181198 15.885290 4 O -10.181133 15.879250 5 O -10.181132 15.879883 6 O -10.178392 15.878679 7 O -10.178073 15.886656 8 O -0.820396 1.395322 9 O -0.757315 1.502311 10 O -0.756294 1.481668 11 O -0.656021 1.487080 12 O -0.632016 1.408636 13 O -0.546986 1.322614 14 O -0.492935 0.909830 15 O -0.488719 1.356389 16 O -0.455611 1.037578 17 O -0.423401 1.116761 18 O -0.412696 1.105091 19 O -0.408885 1.030809 20 O -0.373977 1.302098 21 O -0.345507 1.350399 22 O -0.343254 1.124325 23 O -0.321268 1.338441 24 O -0.311242 1.295028 25 O -0.292685 1.069079 26 O -0.208355 1.177568 27 V -0.018891 1.260961 28 V 0.081331 0.881742 29 V 0.105295 1.468559 30 V 0.123763 0.936306 31 V 0.129975 0.952088 32 V 0.145276 0.916825 33 V 0.162088 1.089185 34 V 0.162965 1.133973 35 V 0.180910 0.967781 36 V 0.196835 1.040413 37 V 0.209870 1.306911 38 V 0.210008 1.197941 39 V 0.219521 1.512599 40 V 0.234623 1.712886 41 V 0.290701 1.618040 42 V 0.291669 1.593247 43 V 0.382787 1.579574 44 V 0.385265 1.763900 45 V 0.479411 1.642599 46 V 0.483657 1.585782 47 V 0.521078 1.885718 48 V 0.530563 1.660675 49 V 0.578675 1.923057 50 V 0.581755 2.127192 51 V 0.595284 2.377168 52 V 0.609331 2.044170 53 V 0.611258 2.469853 54 V 0.632677 2.028754 55 V 0.653734 1.896935 56 V 0.660098 2.176533 57 V 0.682533 2.240188 58 V 0.701494 2.448231 59 V 0.725301 2.115528 60 V 0.750300 2.304756 61 V 0.798232 2.579675 62 V 0.843887 2.589412 63 V 0.859607 2.792546 64 V 0.860645 2.662943 65 V 0.869605 2.785745 66 V 0.879821 2.551770 67 V 0.895417 2.588257 68 V 0.896740 2.502203 69 V 0.913253 2.663926 70 V 0.928974 2.442875 71 V 0.946479 2.559659 72 V 0.972278 2.737200 73 V 0.980772 2.433302 74 V 1.007155 2.405392 75 V 1.082023 2.200268 76 V 1.082680 2.211697 77 V 1.091775 2.351234 78 V 1.195758 2.219641 79 V 1.200088 2.188985 80 V 1.306111 2.436831 81 V 1.376303 2.518126 82 V 1.456031 2.570358 83 V 1.497374 2.626131 84 V 1.512954 2.671908 85 V 1.515906 2.661942 86 V 1.597391 2.718444 87 V 1.622540 2.769971 88 V 1.664619 2.698197 89 V 1.724689 3.080295 90 V 1.773178 3.153361 91 V 1.802917 2.917199 92 V 1.852248 3.074898 93 V 1.889716 3.108483 94 V 1.923135 3.134132 95 V 1.931433 3.273585 96 V 1.978096 3.365436 97 V 1.999822 3.416085 98 V 2.014999 3.401786 99 V 2.076113 3.344987 100 V 2.160075 3.504652 101 V 2.160700 3.511851 102 V 2.188622 3.380653 103 V 2.198117 3.647165 104 V 2.301332 3.646100 105 V 2.335299 3.729547 106 V 2.352719 3.776084 107 V 2.362007 3.725692 108 V 2.379850 3.739012 109 V 2.471147 3.822626 110 V 2.537035 4.163210 111 V 2.598668 4.262888 112 V 2.604758 3.987963 113 V 2.628427 3.927564 114 V 2.705288 4.260867 115 V 2.758438 4.459889 116 V 2.843941 4.636312 117 V 2.948536 4.780059 118 V 3.214586 5.294945 119 V 4.069780 10.152190 120 V 4.167546 10.201326 121 V 4.169426 10.212247 122 V 4.300583 10.205107 123 V 4.382341 10.362155 124 V 4.530443 10.315878 125 V 4.661762 10.281799 Total kinetic energy from orbitals= 2.699800513946D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/366901/Gau-28180.EIn" output file "/scratch/webmo-13362/366901/Gau-28180.EOu" message file "/scratch/webmo-13362/366901/Gau-28180.EMs" fchk file "/scratch/webmo-13362/366901/Gau-28180.EFC" mat. el file "/scratch/webmo-13362/366901/Gau-28180.EUF" Writing Wrt12E file "/scratch/webmo-13362/366901/Gau-28180.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 7875 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: C7H10 cyclohepta-1,3-diene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18426 2 C 1 s Val( 2s) 1.04181 -0.15481 3 C 1 s Ryd( 3s) 0.00067 1.41472 4 C 1 s Ryd( 4s) 0.00004 4.35129 5 C 1 px Val( 2p) 1.13526 -0.05904 6 C 1 px Ryd( 3p) 0.00358 0.76293 7 C 1 py Val( 2p) 1.09633 -0.04583 8 C 1 py Ryd( 3p) 0.00148 0.63872 9 C 1 pz Val( 2p) 1.21305 -0.07501 10 C 1 pz Ryd( 3p) 0.00167 0.77551 11 C 1 dxy Ryd( 3d) 0.00081 2.12287 12 C 1 dxz Ryd( 3d) 0.00060 2.07042 13 C 1 dyz Ryd( 3d) 0.00064 1.96624 14 C 1 dx2y2 Ryd( 3d) 0.00078 2.21522 15 C 1 dz2 Ryd( 3d) 0.00129 2.17159 16 C 2 s Cor( 1s) 2.00000 -10.18105 17 C 2 s Val( 2s) 0.97072 -0.09093 18 C 2 s Ryd( 3s) 0.00094 1.07237 19 C 2 s Ryd( 4s) 0.00007 4.19854 20 C 2 px Val( 2p) 1.17895 -0.02320 21 C 2 px Ryd( 3p) 0.00420 0.98030 22 C 2 py Val( 2p) 1.04085 0.02023 23 C 2 py Ryd( 3p) 0.00322 0.78146 24 C 2 pz Val( 2p) 0.98720 -0.08798 25 C 2 pz Ryd( 3p) 0.00235 0.64511 26 C 2 dxy Ryd( 3d) 0.00091 2.34319 27 C 2 dxz Ryd( 3d) 0.00027 1.83928 28 C 2 dyz Ryd( 3d) 0.00055 1.99153 29 C 2 dx2y2 Ryd( 3d) 0.00105 2.34382 30 C 2 dz2 Ryd( 3d) 0.00075 2.18489 31 C 3 s Cor( 1s) 2.00000 -10.17826 32 C 3 s Val( 2s) 0.96687 -0.07978 33 C 3 s Ryd( 3s) 0.00082 1.17666 34 C 3 s Ryd( 4s) 0.00005 4.08953 35 C 3 px Val( 2p) 1.07509 0.01679 36 C 3 px Ryd( 3p) 0.00372 0.82755 37 C 3 py Val( 2p) 1.18320 -0.02375 38 C 3 py Ryd( 3p) 0.00540 1.04243 39 C 3 pz Val( 2p) 1.03112 -0.08709 40 C 3 pz Ryd( 3p) 0.00074 0.65033 41 C 3 dxy Ryd( 3d) 0.00094 2.39718 42 C 3 dxz Ryd( 3d) 0.00055 1.93775 43 C 3 dyz Ryd( 3d) 0.00037 1.85956 44 C 3 dx2y2 Ryd( 3d) 0.00091 2.36329 45 C 3 dz2 Ryd( 3d) 0.00073 2.20706 46 C 4 s Cor( 1s) 2.00000 -10.17826 47 C 4 s Val( 2s) 0.96687 -0.07978 48 C 4 s Ryd( 3s) 0.00082 1.17666 49 C 4 s Ryd( 4s) 0.00005 4.08953 50 C 4 px Val( 2p) 1.07509 0.01679 51 C 4 px Ryd( 3p) 0.00372 0.82755 52 C 4 py Val( 2p) 1.18320 -0.02375 53 C 4 py Ryd( 3p) 0.00540 1.04243 54 C 4 pz Val( 2p) 1.03112 -0.08709 55 C 4 pz Ryd( 3p) 0.00074 0.65033 56 C 4 dxy Ryd( 3d) 0.00094 2.39718 57 C 4 dxz Ryd( 3d) 0.00055 1.93775 58 C 4 dyz Ryd( 3d) 0.00037 1.85956 59 C 4 dx2y2 Ryd( 3d) 0.00091 2.36329 60 C 4 dz2 Ryd( 3d) 0.00073 2.20706 61 C 5 s Cor( 1s) 2.00000 -10.18105 62 C 5 s Val( 2s) 0.97072 -0.09093 63 C 5 s Ryd( 3s) 0.00094 1.07237 64 C 5 s Ryd( 4s) 0.00007 4.19854 65 C 5 px Val( 2p) 1.17895 -0.02320 66 C 5 px Ryd( 3p) 0.00420 0.98030 67 C 5 py Val( 2p) 1.04085 0.02023 68 C 5 py Ryd( 3p) 0.00322 0.78146 69 C 5 pz Val( 2p) 0.98720 -0.08798 70 C 5 pz Ryd( 3p) 0.00235 0.64511 71 C 5 dxy Ryd( 3d) 0.00091 2.34319 72 C 5 dxz Ryd( 3d) 0.00027 1.83928 73 C 5 dyz Ryd( 3d) 0.00055 1.99153 74 C 5 dx2y2 Ryd( 3d) 0.00105 2.34382 75 C 5 dz2 Ryd( 3d) 0.00075 2.18489 76 C 6 s Cor( 1s) 1.99999 -10.18426 77 C 6 s Val( 2s) 1.04181 -0.15481 78 C 6 s Ryd( 3s) 0.00067 1.41472 79 C 6 s Ryd( 4s) 0.00004 4.35129 80 C 6 px Val( 2p) 1.13526 -0.05904 81 C 6 px Ryd( 3p) 0.00358 0.76293 82 C 6 py Val( 2p) 1.09633 -0.04583 83 C 6 py Ryd( 3p) 0.00148 0.63872 84 C 6 pz Val( 2p) 1.21305 -0.07501 85 C 6 pz Ryd( 3p) 0.00167 0.77551 86 C 6 dxy Ryd( 3d) 0.00081 2.12287 87 C 6 dxz Ryd( 3d) 0.00060 2.07042 88 C 6 dyz Ryd( 3d) 0.00064 1.96624 89 C 6 dx2y2 Ryd( 3d) 0.00078 2.21522 90 C 6 dz2 Ryd( 3d) 0.00129 2.17159 91 C 7 s Cor( 1s) 1.99999 -10.18116 92 C 7 s Val( 2s) 1.03796 -0.15509 93 C 7 s Ryd( 3s) 0.00061 1.38687 94 C 7 s Ryd( 4s) 0.00004 4.31734 95 C 7 px Val( 2p) 1.02054 -0.03147 96 C 7 px Ryd( 3p) 0.00116 0.63650 97 C 7 py Val( 2p) 1.20320 -0.07231 98 C 7 py Ryd( 3p) 0.00367 0.83264 99 C 7 pz Val( 2p) 1.18370 -0.06546 100 C 7 pz Ryd( 3p) 0.00174 0.72671 101 C 7 dxy Ryd( 3d) 0.00044 2.02497 102 C 7 dxz Ryd( 3d) 0.00055 2.11132 103 C 7 dyz Ryd( 3d) 0.00032 1.93586 104 C 7 dx2y2 Ryd( 3d) 0.00125 2.22774 105 C 7 dz2 Ryd( 3d) 0.00144 2.17573 106 H 8 s Val( 1s) 0.75910 0.11285 107 H 8 s Ryd( 2s) 0.00168 0.67343 108 H 9 s Val( 1s) 0.75959 0.10659 109 H 9 s Ryd( 2s) 0.00133 0.66815 110 H 10 s Val( 1s) 0.75210 0.10331 111 H 10 s Ryd( 2s) 0.00128 0.66985 112 H 11 s Val( 1s) 0.75292 0.09878 113 H 11 s Ryd( 2s) 0.00156 0.68081 114 H 12 s Val( 1s) 0.77313 0.10992 115 H 12 s Ryd( 2s) 0.00108 0.61834 116 H 13 s Val( 1s) 0.76703 0.11248 117 H 13 s Ryd( 2s) 0.00120 0.61715 118 H 14 s Val( 1s) 0.76703 0.11248 119 H 14 s Ryd( 2s) 0.00120 0.61715 120 H 15 s Val( 1s) 0.77313 0.10992 121 H 15 s Ryd( 2s) 0.00108 0.61834 122 H 16 s Val( 1s) 0.75210 0.10331 123 H 16 s Ryd( 2s) 0.00128 0.66985 124 H 17 s Val( 1s) 0.75292 0.09878 125 H 17 s Ryd( 2s) 0.00156 0.68081 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.49800 1.99999 4.48644 0.01156 6.49800 C 2 -0.19202 2.00000 4.17772 0.01431 6.19202 C 3 -0.27050 2.00000 4.25628 0.01422 6.27050 C 4 -0.27050 2.00000 4.25628 0.01422 6.27050 C 5 -0.19202 2.00000 4.17772 0.01431 6.19202 C 6 -0.49800 1.99999 4.48644 0.01156 6.49800 C 7 -0.45662 1.99999 4.44540 0.01123 6.45662 H 8 0.23921 0.00000 0.75910 0.00168 0.76079 H 9 0.23908 0.00000 0.75959 0.00133 0.76092 H 10 0.24661 0.00000 0.75210 0.00128 0.75339 H 11 0.24552 0.00000 0.75292 0.00156 0.75448 H 12 0.22579 0.00000 0.77313 0.00108 0.77421 H 13 0.23177 0.00000 0.76703 0.00120 0.76823 H 14 0.23177 0.00000 0.76703 0.00120 0.76823 H 15 0.22579 0.00000 0.77313 0.00108 0.77421 H 16 0.24661 0.00000 0.75210 0.00128 0.75339 H 17 0.24552 0.00000 0.75292 0.00156 0.75448 ==================================================================== * Total * 0.00000 13.99997 37.89536 0.10467 52.00000 Natural Population --------------------------------------------------------- Core 13.99997 ( 99.9998% of 14) Valence 37.89536 ( 99.7246% of 38) Natural Minimal Basis 51.89533 ( 99.7987% of 52) Natural Rydberg Basis 0.10467 ( 0.2013% of 52) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.44)3p( 0.01) C 2 [core]2s( 0.97)2p( 3.21)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.29)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.29)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.21)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.44)3p( 0.01) C 7 [core]2s( 1.04)2p( 3.41)3p( 0.01) H 8 1s( 0.76) H 9 1s( 0.76) H 10 1s( 0.75) H 11 1s( 0.75) H 12 1s( 0.77) H 13 1s( 0.77) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.75) H 17 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 51.48278 0.51722 7 19 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99997 (100.000% of 14) Valence Lewis 37.48281 ( 98.639% of 38) ================== ============================= Total Lewis 51.48278 ( 99.005% of 52) ----------------------------------------------------- Valence non-Lewis 0.44696 ( 0.860% of 52) Rydberg non-Lewis 0.07026 ( 0.135% of 52) ================== ============================= Total non-Lewis 0.51722 ( 0.995% of 52) ------------------------------------------------------- (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. (1.99999) 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. (1.99999) 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. (1.98406) BD ( 1) C 1- C 2 ( 50.78%) 0.7126* C 1 s( 27.88%)p 2.59( 72.07%)d 0.00( 0.06%) 0.0000 0.5278 -0.0125 -0.0010 0.1409 0.0193 0.8321 0.0102 -0.0891 0.0046 0.0071 -0.0008 -0.0039 -0.0190 -0.0112 ( 49.22%) 0.7016* C 2 s( 33.35%)p 2.00( 66.59%)d 0.00( 0.06%) 0.0000 0.5775 -0.0009 -0.0009 -0.1860 0.0221 -0.7899 -0.0116 0.0824 0.0036 0.0086 -0.0005 -0.0040 -0.0161 -0.0142 9. (1.98380) BD ( 1) C 1- C 7 ( 50.42%) 0.7101* C 1 s( 27.93%)p 2.58( 72.03%)d 0.00( 0.04%) 0.0000 0.5284 -0.0077 -0.0019 -0.7291 0.0052 -0.2495 -0.0183 -0.3551 -0.0063 0.0090 0.0133 0.0039 0.0120 -0.0050 ( 49.58%) 0.7041* C 7 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.05%) 0.0000 0.5222 -0.0090 -0.0018 0.7067 0.0158 0.2973 -0.0132 0.3721 -0.0018 0.0112 0.0142 0.0061 0.0105 -0.0046 10. (1.97523) BD ( 1) C 1- H 16 ( 62.24%) 0.7889* C 1 s( 22.09%)p 3.52( 77.83%)d 0.00( 0.09%) 0.0000 0.4699 0.0073 0.0014 0.6687 -0.0081 -0.4493 0.0006 -0.3592 0.0135 -0.0192 -0.0164 0.0097 0.0089 -0.0075 ( 37.76%) 0.6145* H 16 s(100.00%) 1.0000 0.0014 11. (1.96764) BD ( 1) C 1- H 17 ( 62.29%) 0.7892* C 1 s( 22.12%)p 3.52( 77.79%)d 0.00( 0.08%) 0.0000 0.4702 0.0097 0.0013 -0.0069 0.0107 -0.2050 -0.0048 0.8577 -0.0065 0.0000 0.0008 -0.0105 -0.0013 0.0269 ( 37.71%) 0.6141* H 17 s(100.00%) 1.0000 0.0031 12. (1.98546) BD ( 1) C 2- C 3 ( 49.62%) 0.7044* C 2 s( 38.96%)p 1.56( 60.97%)d 0.00( 0.07%) 0.0000 0.6240 -0.0164 -0.0020 -0.5246 -0.0028 0.5694 0.0356 -0.0947 -0.0028 -0.0210 0.0032 -0.0039 -0.0008 -0.0146 ( 50.38%) 0.7098* C 3 s( 39.03%)p 1.56( 60.91%)d 0.00( 0.06%) 0.0000 0.6245 -0.0160 0.0001 0.4770 0.0310 -0.6138 -0.0067 0.0617 0.0018 -0.0195 0.0024 -0.0037 -0.0056 -0.0144 13. (1.91722) BD ( 2) C 2- C 3 ( 48.82%) 0.6987* C 2 s( 0.01%)p99.99( 99.92%)d 6.09( 0.07%) 0.0000 0.0097 -0.0036 0.0003 -0.0378 -0.0020 0.1193 -0.0022 0.9915 -0.0223 -0.0031 -0.0166 0.0185 -0.0015 -0.0052 ( 51.18%) 0.7154* C 3 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0084 -0.0010 -0.0001 -0.0103 0.0008 0.1005 -0.0032 0.9944 -0.0188 0.0015 0.0123 -0.0181 0.0014 0.0039 14. (1.97885) BD ( 1) C 2- H 15 ( 61.30%) 0.7829* C 2 s( 27.63%)p 2.62( 72.29%)d 0.00( 0.09%) 0.0000 0.5254 0.0148 0.0027 0.8289 -0.0104 0.1890 -0.0025 0.0037 -0.0005 0.0116 0.0005 -0.0006 0.0210 -0.0166 ( 38.70%) 0.6221* H 15 s(100.00%) 1.0000 0.0017 15. (1.98098) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 34.06%)p 1.93( 65.88%)d 0.00( 0.06%) 0.0000 0.5836 -0.0033 0.0010 -0.8103 -0.0123 -0.0376 0.0238 -0.0095 -0.0023 0.0016 0.0001 -0.0007 0.0189 -0.0148 ( 50.00%) 0.7071* C 4 s( 34.06%)p 1.93( 65.88%)d 0.00( 0.06%) 0.0000 0.5836 -0.0033 0.0010 0.8103 0.0123 -0.0376 0.0238 -0.0095 -0.0023 -0.0016 -0.0001 -0.0007 0.0189 -0.0148 16. (1.97795) BD ( 1) C 3- H 14 ( 61.58%) 0.7847* C 3 s( 26.88%)p 2.72( 73.04%)d 0.00( 0.08%) 0.0000 0.5182 0.0171 -0.0012 0.3374 -0.0047 0.7810 -0.0137 -0.0798 0.0008 0.0169 -0.0015 -0.0045 -0.0156 -0.0168 ( 38.42%) 0.6199* H 14 s(100.00%) 1.0000 0.0014 17. (1.98546) BD ( 1) C 4- C 5 ( 50.38%) 0.7098* C 4 s( 39.03%)p 1.56( 60.91%)d 0.00( 0.06%) 0.0000 0.6245 -0.0160 0.0001 -0.4770 -0.0310 -0.6138 -0.0067 0.0616 0.0018 0.0195 -0.0024 -0.0037 -0.0056 -0.0144 ( 49.62%) 0.7044* C 5 s( 38.96%)p 1.56( 60.97%)d 0.00( 0.07%) 0.0000 0.6240 -0.0164 -0.0020 0.5246 0.0028 0.5694 0.0356 -0.0947 -0.0028 0.0210 -0.0032 -0.0039 -0.0008 -0.0146 18. (1.91722) BD ( 2) C 4- C 5 ( 51.18%) 0.7154* C 4 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0084 -0.0010 -0.0001 0.0103 -0.0008 0.1005 -0.0032 0.9944 -0.0188 -0.0015 -0.0123 -0.0181 0.0014 0.0039 ( 48.82%) 0.6987* C 5 s( 0.01%)p99.99( 99.92%)d 6.09( 0.07%) 0.0000 0.0097 -0.0036 0.0003 0.0378 0.0020 0.1193 -0.0022 0.9915 -0.0223 0.0031 0.0166 0.0185 -0.0015 -0.0052 19. (1.97795) BD ( 1) C 4- H 13 ( 61.58%) 0.7847* C 4 s( 26.88%)p 2.72( 73.04%)d 0.00( 0.08%) 0.0000 0.5182 0.0171 -0.0012 -0.3374 0.0047 0.7810 -0.0137 -0.0798 0.0008 -0.0169 0.0015 -0.0045 -0.0156 -0.0168 ( 38.42%) 0.6199* H 13 s(100.00%) 1.0000 0.0014 20. (1.98406) BD ( 1) C 5- C 6 ( 49.22%) 0.7016* C 5 s( 33.35%)p 2.00( 66.59%)d 0.00( 0.06%) 0.0000 0.5775 -0.0009 -0.0009 0.1860 -0.0221 -0.7899 -0.0116 0.0824 0.0036 -0.0086 0.0005 -0.0040 -0.0161 -0.0142 ( 50.78%) 0.7126* C 6 s( 27.88%)p 2.59( 72.07%)d 0.00( 0.06%) 0.0000 0.5278 -0.0125 -0.0010 -0.1409 -0.0193 0.8321 0.0102 -0.0891 0.0046 -0.0071 0.0008 -0.0039 -0.0190 -0.0112 21. (1.97885) BD ( 1) C 5- H 12 ( 61.30%) 0.7829* C 5 s( 27.63%)p 2.62( 72.29%)d 0.00( 0.09%) 0.0000 0.5254 0.0148 0.0027 -0.8289 0.0104 0.1890 -0.0025 0.0037 -0.0005 -0.0116 -0.0005 -0.0006 0.0210 -0.0166 ( 38.70%) 0.6221* H 12 s(100.00%) 1.0000 0.0017 22. (1.98380) BD ( 1) C 6- C 7 ( 50.42%) 0.7101* C 6 s( 27.93%)p 2.58( 72.03%)d 0.00( 0.04%) 0.0000 0.5284 -0.0077 -0.0019 0.7291 -0.0052 -0.2495 -0.0183 -0.3551 -0.0063 -0.0090 -0.0133 0.0039 0.0120 -0.0050 ( 49.58%) 0.7041* C 7 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.05%) 0.0000 0.5222 -0.0090 -0.0018 -0.7067 -0.0158 0.2973 -0.0132 0.3721 -0.0018 -0.0112 -0.0142 0.0061 0.0105 -0.0046 23. (1.97523) BD ( 1) C 6- H 10 ( 62.24%) 0.7889* C 6 s( 22.09%)p 3.52( 77.83%)d 0.00( 0.09%) 0.0000 0.4699 0.0073 0.0014 -0.6687 0.0081 -0.4493 0.0006 -0.3592 0.0135 0.0192 0.0164 0.0097 0.0089 -0.0075 ( 37.76%) 0.6145* H 10 s(100.00%) 1.0000 0.0014 24. (1.96764) BD ( 1) C 6- H 11 ( 62.29%) 0.7892* C 6 s( 22.12%)p 3.52( 77.79%)d 0.00( 0.08%) 0.0000 0.4702 0.0097 0.0013 0.0069 -0.0107 -0.2050 -0.0048 0.8577 -0.0065 0.0000 -0.0008 -0.0105 -0.0013 0.0269 ( 37.71%) 0.6141* H 11 s(100.00%) 1.0000 0.0031 25. (1.98184) BD ( 1) C 7- H 8 ( 62.13%) 0.7882* C 7 s( 22.82%)p 3.38( 77.09%)d 0.00( 0.09%) 0.0000 0.4776 0.0089 0.0016 0.0000 0.0000 0.2237 -0.0167 -0.8489 0.0011 0.0000 0.0000 -0.0128 -0.0013 0.0263 ( 37.87%) 0.6154* H 8 s(100.00%) 1.0000 0.0029 26. (1.97957) BD ( 1) C 7- H 9 ( 61.93%) 0.7869* C 7 s( 22.61%)p 3.42( 77.30%)d 0.00( 0.09%) 0.0000 0.4755 0.0060 0.0016 0.0000 0.0000 -0.8783 0.0106 0.0356 -0.0151 0.0000 0.0000 -0.0033 -0.0255 -0.0151 ( 38.07%) 0.6170* H 9 s(100.00%) 1.0000 0.0015 ---------------- non-Lewis ---------------------------------------------------- 27. (0.01929) BD*( 1) C 1- C 2 ( 49.22%) 0.7016* C 1 s( 27.88%)p 2.59( 72.07%)d 0.00( 0.06%) 0.0000 -0.5278 0.0125 0.0010 -0.1409 -0.0193 -0.8321 -0.0102 0.0891 -0.0046 -0.0071 0.0008 0.0039 0.0190 0.0112 ( 50.78%) -0.7126* C 2 s( 33.35%)p 2.00( 66.59%)d 0.00( 0.06%) 0.0000 -0.5775 0.0009 0.0009 0.1860 -0.0221 0.7899 0.0116 -0.0824 -0.0036 -0.0086 0.0005 0.0040 0.0161 0.0142 28. (0.01688) BD*( 1) C 1- C 7 ( 49.58%) 0.7041* C 1 s( 27.93%)p 2.58( 72.03%)d 0.00( 0.04%) 0.0000 0.5284 -0.0077 -0.0019 -0.7291 0.0052 -0.2495 -0.0183 -0.3551 -0.0063 0.0090 0.0133 0.0039 0.0120 -0.0050 ( 50.42%) -0.7101* C 7 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.05%) 0.0000 0.5222 -0.0090 -0.0018 0.7067 0.0158 0.2973 -0.0132 0.3721 -0.0018 0.0112 0.0142 0.0061 0.0105 -0.0046 29. (0.01016) BD*( 1) C 1- H 16 ( 37.76%) 0.6145* C 1 s( 22.09%)p 3.52( 77.83%)d 0.00( 0.09%) 0.0000 -0.4699 -0.0073 -0.0014 -0.6687 0.0081 0.4493 -0.0006 0.3592 -0.0135 0.0192 0.0164 -0.0097 -0.0089 0.0075 ( 62.24%) -0.7889* H 16 s(100.00%) -1.0000 -0.0014 30. (0.01737) BD*( 1) C 1- H 17 ( 37.71%) 0.6141* C 1 s( 22.12%)p 3.52( 77.79%)d 0.00( 0.08%) 0.0000 -0.4702 -0.0097 -0.0013 0.0069 -0.0107 0.2050 0.0048 -0.8577 0.0065 0.0000 -0.0008 0.0105 0.0013 -0.0269 ( 62.29%) -0.7892* H 17 s(100.00%) -1.0000 -0.0031 31. (0.01449) BD*( 1) C 2- C 3 ( 50.38%) 0.7098* C 2 s( 38.96%)p 1.56( 60.97%)d 0.00( 0.07%) 0.0000 0.6240 -0.0164 -0.0020 -0.5246 -0.0028 0.5694 0.0356 -0.0947 -0.0028 -0.0210 0.0032 -0.0039 -0.0008 -0.0146 ( 49.62%) -0.7044* C 3 s( 39.03%)p 1.56( 60.91%)d 0.00( 0.06%) 0.0000 0.6245 -0.0160 0.0001 0.4770 0.0310 -0.6138 -0.0067 0.0617 0.0018 -0.0195 0.0024 -0.0037 -0.0056 -0.0144 32. (0.09897) BD*( 2) C 2- C 3 ( 51.18%) 0.7154* C 2 s( 0.01%)p99.99( 99.92%)d 6.09( 0.07%) 0.0000 0.0097 -0.0036 0.0003 -0.0378 -0.0020 0.1193 -0.0022 0.9915 -0.0223 -0.0031 -0.0166 0.0185 -0.0015 -0.0052 ( 48.82%) -0.6987* C 3 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0084 -0.0010 -0.0001 -0.0103 0.0008 0.1005 -0.0032 0.9944 -0.0188 0.0015 0.0123 -0.0181 0.0014 0.0039 33. (0.01182) BD*( 1) C 2- H 15 ( 38.70%) 0.6221* C 2 s( 27.63%)p 2.62( 72.29%)d 0.00( 0.09%) 0.0000 -0.5254 -0.0148 -0.0027 -0.8289 0.0104 -0.1890 0.0025 -0.0037 0.0005 -0.0116 -0.0005 0.0006 -0.0210 0.0166 ( 61.30%) -0.7829* H 15 s(100.00%) -1.0000 -0.0017 34. (0.02300) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 34.06%)p 1.93( 65.88%)d 0.00( 0.06%) 0.0000 0.5836 -0.0033 0.0010 -0.8103 -0.0123 -0.0376 0.0238 -0.0095 -0.0023 0.0016 0.0001 -0.0007 0.0189 -0.0148 ( 50.00%) -0.7071* C 4 s( 34.06%)p 1.93( 65.88%)d 0.00( 0.06%) 0.0000 0.5836 -0.0033 0.0010 0.8103 0.0123 -0.0376 0.0238 -0.0095 -0.0023 -0.0016 -0.0001 -0.0007 0.0189 -0.0148 35. (0.01138) BD*( 1) C 3- H 14 ( 38.42%) 0.6199* C 3 s( 26.88%)p 2.72( 73.04%)d 0.00( 0.08%) 0.0000 -0.5182 -0.0171 0.0012 -0.3374 0.0047 -0.7810 0.0137 0.0798 -0.0008 -0.0169 0.0015 0.0045 0.0156 0.0168 ( 61.58%) -0.7847* H 14 s(100.00%) -1.0000 -0.0014 36. (0.01449) BD*( 1) C 4- C 5 ( 49.62%) 0.7044* C 4 s( 39.03%)p 1.56( 60.91%)d 0.00( 0.06%) 0.0000 -0.6245 0.0160 -0.0001 0.4770 0.0310 0.6138 0.0067 -0.0616 -0.0018 -0.0195 0.0024 0.0037 0.0056 0.0144 ( 50.38%) -0.7098* C 5 s( 38.96%)p 1.56( 60.97%)d 0.00( 0.07%) 0.0000 -0.6240 0.0164 0.0020 -0.5246 -0.0028 -0.5694 -0.0356 0.0947 0.0028 -0.0210 0.0032 0.0039 0.0008 0.0146 37. (0.09897) BD*( 2) C 4- C 5 ( 48.82%) 0.6987* C 4 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 -0.0084 0.0010 0.0001 -0.0103 0.0008 -0.1005 0.0032 -0.9944 0.0188 0.0015 0.0123 0.0181 -0.0014 -0.0039 ( 51.18%) -0.7154* C 5 s( 0.01%)p99.99( 99.92%)d 6.09( 0.07%) 0.0000 -0.0097 0.0036 -0.0003 -0.0378 -0.0020 -0.1193 0.0022 -0.9915 0.0223 -0.0031 -0.0166 -0.0185 0.0015 0.0052 38. (0.01138) BD*( 1) C 4- H 13 ( 38.42%) 0.6199* C 4 s( 26.88%)p 2.72( 73.04%)d 0.00( 0.08%) 0.0000 -0.5182 -0.0171 0.0012 0.3374 -0.0047 -0.7810 0.0137 0.0798 -0.0008 0.0169 -0.0015 0.0045 0.0156 0.0168 ( 61.58%) -0.7847* H 13 s(100.00%) -1.0000 -0.0014 39. (0.01929) BD*( 1) C 5- C 6 ( 50.78%) 0.7126* C 5 s( 33.35%)p 2.00( 66.59%)d 0.00( 0.06%) 0.0000 0.5775 -0.0009 -0.0009 0.1860 -0.0221 -0.7899 -0.0116 0.0824 0.0036 -0.0086 0.0005 -0.0040 -0.0161 -0.0142 ( 49.22%) -0.7016* C 6 s( 27.88%)p 2.59( 72.07%)d 0.00( 0.06%) 0.0000 0.5278 -0.0125 -0.0010 -0.1409 -0.0193 0.8321 0.0102 -0.0891 0.0046 -0.0071 0.0008 -0.0039 -0.0190 -0.0112 40. (0.01182) BD*( 1) C 5- H 12 ( 38.70%) 0.6221* C 5 s( 27.63%)p 2.62( 72.29%)d 0.00( 0.09%) 0.0000 -0.5254 -0.0148 -0.0027 0.8289 -0.0104 -0.1890 0.0025 -0.0037 0.0005 0.0116 0.0005 0.0006 -0.0210 0.0166 ( 61.30%) -0.7829* H 12 s(100.00%) -1.0000 -0.0017 41. (0.01688) BD*( 1) C 6- C 7 ( 49.58%) 0.7041* C 6 s( 27.93%)p 2.58( 72.03%)d 0.00( 0.04%) 0.0000 0.5284 -0.0077 -0.0019 0.7291 -0.0052 -0.2495 -0.0183 -0.3551 -0.0063 -0.0090 -0.0133 0.0039 0.0120 -0.0050 ( 50.42%) -0.7101* C 7 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.05%) 0.0000 0.5222 -0.0090 -0.0018 -0.7067 -0.0158 0.2973 -0.0132 0.3721 -0.0018 -0.0112 -0.0142 0.0061 0.0105 -0.0046 42. (0.01016) BD*( 1) C 6- H 10 ( 37.76%) 0.6145* C 6 s( 22.09%)p 3.52( 77.83%)d 0.00( 0.09%) 0.0000 -0.4699 -0.0073 -0.0014 0.6687 -0.0081 0.4493 -0.0006 0.3592 -0.0135 -0.0192 -0.0164 -0.0097 -0.0089 0.0075 ( 62.24%) -0.7889* H 10 s(100.00%) -1.0000 -0.0014 43. (0.01737) BD*( 1) C 6- H 11 ( 37.71%) 0.6141* C 6 s( 22.12%)p 3.52( 77.79%)d 0.00( 0.08%) 0.0000 -0.4702 -0.0097 -0.0013 -0.0069 0.0107 0.2050 0.0048 -0.8577 0.0065 0.0000 0.0008 0.0105 0.0013 -0.0269 ( 62.29%) -0.7892* H 11 s(100.00%) -1.0000 -0.0031 44. (0.01372) BD*( 1) C 7- H 8 ( 37.87%) 0.6154* C 7 s( 22.82%)p 3.38( 77.09%)d 0.00( 0.09%) 0.0000 -0.4776 -0.0089 -0.0016 0.0000 0.0000 -0.2237 0.0167 0.8489 -0.0011 0.0000 0.0000 0.0128 0.0013 -0.0263 ( 62.13%) -0.7882* H 8 s(100.00%) -1.0000 -0.0029 45. (0.00950) BD*( 1) C 7- H 9 ( 38.07%) 0.6170* C 7 s( 22.61%)p 3.42( 77.30%)d 0.00( 0.09%) 0.0000 -0.4755 -0.0060 -0.0016 0.0000 0.0000 0.8783 -0.0106 -0.0356 0.0151 0.0000 0.0000 0.0033 0.0255 0.0151 ( 61.93%) -0.7869* H 9 s(100.00%) -1.0000 -0.0015 46. (0.00397) RY ( 1) C 1 s( 0.72%)p99.99( 93.92%)d 7.49( 5.37%) 0.0000 -0.0120 0.0819 -0.0178 0.0196 0.8471 -0.0111 -0.2151 -0.0161 -0.4178 0.1623 0.1003 -0.0243 -0.0261 0.1266 47. (0.00137) RY ( 2) C 1 s( 3.47%)p19.80( 68.79%)d 7.98( 27.73%) 0.0000 0.0078 0.1856 -0.0154 -0.0026 -0.2193 0.0060 0.4893 -0.0181 -0.6325 -0.2884 0.0986 -0.2566 0.0495 0.3408 48. (0.00090) RY ( 3) C 1 s( 6.68%)p13.08( 87.44%)d 0.88( 5.87%) 0.0000 0.0030 0.2585 -0.0061 0.0125 -0.4269 0.0152 -0.7433 -0.0039 -0.3732 0.0646 0.0395 -0.0055 -0.2281 0.0306 49. (0.00038) RY ( 4) C 1 s( 7.51%)p 0.89( 6.67%)d11.42( 85.82%) 0.0000 -0.0016 0.2719 -0.0345 -0.0021 0.0433 0.0048 -0.1262 -0.0095 0.2208 0.1275 -0.2562 -0.8325 0.2879 -0.0180 50. (0.00025) RY ( 5) C 1 s( 53.93%)p 0.03( 1.85%)d 0.82( 44.22%) 0.0000 0.0009 0.7130 -0.1760 -0.0078 0.0621 0.0224 -0.0103 0.0069 0.1180 -0.2382 0.1230 0.3652 0.4625 -0.1519 51. (0.00008) RY ( 6) C 1 s( 23.64%)p 0.34( 7.92%)d 2.89( 68.44%) 52. (0.00003) RY ( 7) C 1 s( 43.51%)p 0.34( 14.78%)d 0.96( 41.71%) 53. (0.00001) RY ( 8) C 1 s( 13.86%)p 0.16( 2.24%)d 6.05( 83.90%) 54. (0.00000) RY ( 9) C 1 s( 36.36%)p 0.31( 11.10%)d 1.44( 52.53%) 55. (0.00000) RY (10) C 1 s( 10.30%)p 0.54( 5.57%)d 8.17( 84.13%) 56. (0.00451) RY ( 1) C 2 s( 0.12%)p99.99( 92.83%)d57.01( 7.04%) 0.0000 0.0101 0.0328 0.0075 -0.0246 -0.8837 -0.0106 -0.3812 -0.0031 -0.0375 0.0837 0.0133 0.0444 0.2472 -0.0121 57. (0.00224) RY ( 2) C 2 s( 4.76%)p18.12( 86.31%)d 1.87( 8.93%) 0.0000 0.0051 0.2179 -0.0113 -0.0098 0.0801 0.0171 -0.2596 0.0239 0.8879 0.0015 0.0124 -0.2799 0.0456 0.0930 58. (0.00165) RY ( 3) C 2 s( 6.29%)p14.35( 90.28%)d 0.54( 3.43%) 0.0000 0.0097 0.2503 0.0131 -0.0143 0.3682 0.0299 -0.8285 -0.0145 -0.2820 -0.0855 -0.0161 0.1498 -0.0381 -0.0532 59. (0.00034) RY ( 4) C 2 s( 55.15%)p 0.11( 5.85%)d 0.71( 39.01%) 0.0000 -0.0009 0.7124 -0.2095 -0.0197 -0.0291 0.0100 0.1744 0.0032 -0.1635 0.5837 0.0922 -0.1514 -0.1271 -0.0418 60. (0.00017) RY ( 5) C 2 s( 36.23%)p 0.12( 4.23%)d 1.64( 59.54%) 0.0000 -0.0034 0.4405 -0.4102 0.0015 -0.0368 -0.0211 0.1898 0.0021 -0.0664 -0.6937 0.0443 0.0105 0.3346 -0.0096 61. (0.00010) RY ( 6) C 2 s( 3.45%)p 2.20( 7.61%)d25.75( 88.94%) 62. (0.00001) RY ( 7) C 2 s( 85.85%)p 0.03( 2.53%)d 0.14( 11.62%) 63. (0.00000) RY ( 8) C 2 s( 1.62%)p 3.24( 5.24%)d57.54( 93.14%) 64. (0.00000) RY ( 9) C 2 s( 0.39%)p 6.19( 2.39%)d99.99( 97.23%) 65. (0.00000) RY (10) C 2 s( 6.18%)p 0.48( 2.96%)d14.69( 90.86%) 66. (0.00557) RY ( 1) C 3 s( 0.24%)p99.99( 95.19%)d19.19( 4.58%) 0.0000 0.0060 0.0479 0.0071 -0.0187 -0.3775 -0.0216 -0.8940 0.0012 0.0968 0.1477 -0.0198 -0.0179 -0.1520 -0.0113 67. (0.00232) RY ( 2) C 3 s( 1.44%)p67.65( 97.21%)d 0.94( 1.35%) 0.0000 0.0082 0.1196 0.0006 0.0290 -0.9007 -0.0202 0.3971 0.0037 -0.0434 -0.0259 -0.0071 -0.0086 -0.1126 0.0087 68. (0.00084) RY ( 3) C 3 s( 0.40%)p99.95( 40.32%)d99.99( 59.28%) 0.0000 0.0002 0.0606 0.0190 0.0000 0.0025 -0.0048 -0.0656 -0.0242 -0.6311 0.0906 0.7450 -0.1665 0.0052 0.0432 69. (0.00022) RY ( 4) C 3 s( 38.70%)p 0.02( 0.92%)d 1.56( 60.38%) 0.0000 0.0038 0.6166 0.0819 0.0164 0.0002 -0.0208 0.0237 0.0043 0.0892 0.4958 -0.0289 0.0468 0.5958 0.0057 70. (0.00014) RY ( 5) C 3 s( 57.02%)p 0.08( 4.65%)d 0.67( 38.33%) 0.0000 0.0005 0.7115 0.2528 -0.0171 0.1572 -0.0067 0.0020 0.0019 0.1466 -0.3927 0.0829 -0.1065 -0.4545 0.0651 71. (0.00009) RY ( 6) C 3 s( 5.42%)p 9.36( 50.77%)d 8.08( 43.80%) 72. (0.00004) RY ( 7) C 3 s( 87.44%)p 0.01( 1.13%)d 0.13( 11.43%) 73. (0.00000) RY ( 8) C 3 s( 6.37%)p 0.71( 4.54%)d13.99( 89.10%) 74. (0.00000) RY ( 9) C 3 s( 1.82%)p 2.98( 5.42%)d51.03( 92.76%) 75. (0.00000) RY (10) C 3 s( 1.19%)p 0.06( 0.07%)d83.19( 98.74%) 76. (0.00557) RY ( 1) C 4 s( 0.24%)p99.99( 95.19%)d19.19( 4.58%) 0.0000 0.0060 0.0479 0.0071 0.0187 0.3775 -0.0216 -0.8940 0.0012 0.0968 -0.1477 0.0198 -0.0179 -0.1520 -0.0113 77. (0.00232) RY ( 2) C 4 s( 1.44%)p67.65( 97.21%)d 0.94( 1.35%) 0.0000 0.0082 0.1196 0.0006 -0.0290 0.9007 -0.0202 0.3971 0.0037 -0.0434 0.0259 0.0071 -0.0086 -0.1126 0.0087 78. (0.00084) RY ( 3) C 4 s( 0.40%)p99.95( 40.32%)d99.99( 59.28%) 0.0000 0.0002 0.0606 0.0190 0.0000 -0.0025 -0.0048 -0.0656 -0.0242 -0.6311 -0.0906 -0.7450 -0.1665 0.0052 0.0432 79. (0.00022) RY ( 4) C 4 s( 38.70%)p 0.02( 0.92%)d 1.56( 60.38%) 0.0000 0.0038 0.6166 0.0819 -0.0164 -0.0002 -0.0208 0.0237 0.0043 0.0892 -0.4958 0.0289 0.0468 0.5958 0.0057 80. (0.00014) RY ( 5) C 4 s( 57.02%)p 0.08( 4.65%)d 0.67( 38.33%) 0.0000 0.0005 0.7115 0.2528 0.0171 -0.1572 -0.0067 0.0020 0.0019 0.1466 0.3927 -0.0829 -0.1065 -0.4545 0.0651 81. (0.00009) RY ( 6) C 4 s( 5.42%)p 9.36( 50.77%)d 8.08( 43.80%) 82. (0.00004) RY ( 7) C 4 s( 87.44%)p 0.01( 1.13%)d 0.13( 11.43%) 83. (0.00000) RY ( 8) C 4 s( 6.37%)p 0.71( 4.54%)d13.99( 89.10%) 84. (0.00000) RY ( 9) C 4 s( 1.82%)p 2.98( 5.42%)d51.03( 92.76%) 85. (0.00000) RY (10) C 4 s( 1.19%)p 0.06( 0.07%)d83.19( 98.74%) 86. (0.00451) RY ( 1) C 5 s( 0.12%)p99.99( 92.83%)d57.01( 7.04%) 0.0000 0.0101 0.0328 0.0075 0.0246 0.8837 -0.0106 -0.3812 -0.0031 -0.0375 -0.0837 -0.0133 0.0444 0.2472 -0.0121 87. (0.00224) RY ( 2) C 5 s( 4.76%)p18.12( 86.31%)d 1.87( 8.93%) 0.0000 0.0051 0.2179 -0.0113 0.0098 -0.0801 0.0171 -0.2596 0.0239 0.8879 -0.0015 -0.0124 -0.2799 0.0456 0.0930 88. (0.00165) RY ( 3) C 5 s( 6.29%)p14.35( 90.28%)d 0.54( 3.43%) 0.0000 0.0097 0.2503 0.0131 0.0143 -0.3682 0.0299 -0.8285 -0.0145 -0.2820 0.0855 0.0161 0.1498 -0.0381 -0.0532 89. (0.00034) RY ( 4) C 5 s( 55.15%)p 0.11( 5.85%)d 0.71( 39.01%) 0.0000 -0.0009 0.7124 -0.2095 0.0197 0.0291 0.0100 0.1744 0.0032 -0.1635 -0.5837 -0.0922 -0.1514 -0.1271 -0.0418 90. (0.00017) RY ( 5) C 5 s( 36.23%)p 0.12( 4.23%)d 1.64( 59.54%) 0.0000 -0.0034 0.4405 -0.4102 -0.0015 0.0368 -0.0211 0.1898 0.0021 -0.0664 0.6937 -0.0443 0.0105 0.3346 -0.0096 91. (0.00010) RY ( 6) C 5 s( 3.45%)p 2.20( 7.61%)d25.75( 88.94%) 92. (0.00001) RY ( 7) C 5 s( 85.85%)p 0.03( 2.53%)d 0.14( 11.62%) 93. (0.00000) RY ( 8) C 5 s( 1.62%)p 3.24( 5.24%)d57.54( 93.14%) 94. (0.00000) RY ( 9) C 5 s( 0.39%)p 6.19( 2.39%)d99.99( 97.23%) 95. (0.00000) RY (10) C 5 s( 6.18%)p 0.48( 2.96%)d14.69( 90.86%) 96. (0.00397) RY ( 1) C 6 s( 0.72%)p99.99( 93.92%)d 7.49( 5.37%) 0.0000 -0.0120 0.0819 -0.0178 -0.0196 -0.8471 -0.0111 -0.2151 -0.0161 -0.4178 -0.1623 -0.1003 -0.0243 -0.0261 0.1266 97. (0.00137) RY ( 2) C 6 s( 3.47%)p19.80( 68.79%)d 7.98( 27.73%) 0.0000 0.0078 0.1856 -0.0154 0.0026 0.2193 0.0060 0.4893 -0.0181 -0.6325 0.2884 -0.0986 -0.2566 0.0495 0.3408 98. (0.00090) RY ( 3) C 6 s( 6.68%)p13.08( 87.44%)d 0.88( 5.87%) 0.0000 0.0030 0.2585 -0.0061 -0.0125 0.4269 0.0152 -0.7433 -0.0039 -0.3732 -0.0646 -0.0395 -0.0055 -0.2281 0.0306 99. (0.00038) RY ( 4) C 6 s( 7.51%)p 0.89( 6.67%)d11.42( 85.82%) 0.0000 -0.0016 0.2719 -0.0345 0.0021 -0.0433 0.0048 -0.1262 -0.0095 0.2208 -0.1275 0.2562 -0.8325 0.2879 -0.0180 100. (0.00025) RY ( 5) C 6 s( 53.93%)p 0.03( 1.85%)d 0.82( 44.22%) 0.0000 0.0009 0.7130 -0.1760 0.0078 -0.0621 0.0224 -0.0103 0.0069 0.1180 0.2382 -0.1230 0.3652 0.4625 -0.1519 101. (0.00008) RY ( 6) C 6 s( 23.64%)p 0.34( 7.92%)d 2.89( 68.44%) 102. (0.00003) RY ( 7) C 6 s( 43.51%)p 0.34( 14.78%)d 0.96( 41.71%) 103. (0.00001) RY ( 8) C 6 s( 13.86%)p 0.16( 2.24%)d 6.05( 83.90%) 104. (0.00000) RY ( 9) C 6 s( 36.36%)p 0.31( 11.10%)d 1.44( 52.53%) 105. (0.00000) RY (10) C 6 s( 10.30%)p 0.54( 5.57%)d 8.17( 84.13%) 106. (0.00387) RY ( 1) C 7 s( 1.49%)p62.12( 92.46%)d 4.06( 6.05%) 0.0000 -0.0096 0.1212 -0.0103 0.0000 0.0000 -0.0292 -0.8353 0.0121 0.4753 0.0000 0.0000 -0.0549 0.1268 0.2035 107. (0.00124) RY ( 2) C 7 s( 6.77%)p 9.96( 67.38%)d 3.82( 25.86%) 0.0000 0.0132 0.2588 -0.0234 0.0000 0.0000 0.0078 0.4487 0.0140 0.6872 0.0000 0.0000 0.0816 -0.3725 0.3364 108. (0.00074) RY ( 3) C 7 s( 0.00%)p 1.00( 89.85%)d 0.11( 10.15%) 0.0000 0.0000 0.0000 0.0000 -0.0145 0.9478 0.0000 0.0000 0.0000 0.0000 -0.0168 -0.3182 0.0000 0.0000 0.0000 109. (0.00025) RY ( 4) C 7 s( 79.12%)p 0.11( 8.42%)d 0.16( 12.45%) 0.0000 -0.0024 0.8647 -0.2085 0.0000 0.0000 0.0174 -0.1232 0.0045 -0.2622 0.0000 0.0000 0.1333 -0.2126 -0.2481 110. (0.00021) RY ( 5) C 7 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.0089 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0784 0.0000 0.0000 0.0000 111. (0.00010) RY ( 6) C 7 s( 0.00%)p 1.00( 10.19%)d 8.81( 89.81%) 0.0000 0.0000 0.0000 0.0000 -0.0273 0.3181 0.0000 0.0000 0.0000 0.0000 0.0767 0.9446 0.0000 0.0000 0.0000 112. (0.00007) RY ( 7) C 7 s( 19.18%)p 0.96( 18.39%)d 3.25( 62.43%) 113. (0.00001) RY ( 8) C 7 s( 14.43%)p 0.54( 7.81%)d 5.39( 77.76%) 114. (0.00001) RY ( 9) C 7 s( 22.04%)p 0.00( 0.09%)d 3.53( 77.87%) 115. (0.00000) RY (10) C 7 s( 56.98%)p 0.10( 5.65%)d 0.66( 37.37%) 116. (0.00169) RY ( 1) H 8 s(100.00%) -0.0029 1.0000 117. (0.00133) RY ( 1) H 9 s(100.00%) -0.0015 1.0000 118. (0.00129) RY ( 1) H 10 s(100.00%) -0.0014 1.0000 119. (0.00157) RY ( 1) H 11 s(100.00%) -0.0031 1.0000 120. (0.00108) RY ( 1) H 12 s(100.00%) -0.0017 1.0000 121. (0.00121) RY ( 1) H 13 s(100.00%) -0.0014 1.0000 122. (0.00121) RY ( 1) H 14 s(100.00%) -0.0014 1.0000 123. (0.00108) RY ( 1) H 15 s(100.00%) -0.0017 1.0000 124. (0.00129) RY ( 1) H 16 s(100.00%) -0.0014 1.0000 125. (0.00157) RY ( 1) H 17 s(100.00%) -0.0031 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 =============================================================================== 8. BD ( 1) C 1- C 2 95.6 78.5 -- -- -- 84.0 257.3 1.2 12. BD ( 1) C 2- C 3 95.8 130.4 96.9 131.3 1.5 85.3 309.1 1.7 13. BD ( 2) C 2- C 3 95.8 130.4 8.5 110.3 87.8 4.9 89.4 87.9 15. BD ( 1) C 3- C 4 90.0 180.0 90.6 181.7 1.8 90.6 358.3 1.8 17. BD ( 1) C 4- C 5 84.2 229.6 85.3 230.9 1.7 96.9 48.7 1.5 18. BD ( 2) C 4- C 5 84.2 229.6 4.9 90.6 87.9 8.5 69.7 87.8 20. BD ( 1) C 5- C 6 84.4 281.5 84.0 282.7 1.2 -- -- -- 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 31. BD*( 1) C 2- C 3 1.39 1.21 0.036 8. BD ( 1) C 1- C 2 35. BD*( 1) C 3- H 14 1.95 1.01 0.040 8. BD ( 1) C 1- C 2 45. BD*( 1) C 7- H 9 1.16 0.98 0.030 8. BD ( 1) C 1- C 2 66. RY ( 1) C 3 1.05 1.73 0.038 8. BD ( 1) C 1- C 2 67. RY ( 2) C 3 1.14 1.32 0.035 8. BD ( 1) C 1- C 2 106. RY ( 1) C 7 0.99 1.59 0.035 9. BD ( 1) C 1- C 7 27. BD*( 1) C 1- C 2 0.64 0.95 0.022 9. BD ( 1) C 1- C 7 32. BD*( 2) C 2- C 3 0.60 0.57 0.017 9. BD ( 1) C 1- C 7 33. BD*( 1) C 2- H 15 1.39 0.99 0.033 9. BD ( 1) C 1- C 7 42. BD*( 1) C 6- H 10 1.26 0.96 0.031 9. BD ( 1) C 1- C 7 56. RY ( 1) C 2 0.62 1.70 0.029 9. BD ( 1) C 1- C 7 57. RY ( 2) C 2 0.53 1.28 0.023 9. BD ( 1) C 1- C 7 96. RY ( 1) C 6 0.96 1.49 0.034 10. BD ( 1) C 1- H 16 31. BD*( 1) C 2- C 3 2.85 1.14 0.051 10. BD ( 1) C 1- H 16 32. BD*( 2) C 2- C 3 1.78 0.52 0.027 10. BD ( 1) C 1- H 16 41. BD*( 1) C 6- C 7 3.47 0.85 0.048 11. BD ( 1) C 1- H 17 31. BD*( 1) C 2- C 3 0.50 1.14 0.021 11. BD ( 1) C 1- H 17 32. BD*( 2) C 2- C 3 5.09 0.52 0.046 11. BD ( 1) C 1- H 17 44. BD*( 1) C 7- H 8 2.54 0.92 0.043 11. BD ( 1) C 1- H 17 57. RY ( 2) C 2 0.82 1.23 0.028 12. BD ( 1) C 2- C 3 27. BD*( 1) C 1- C 2 1.29 1.04 0.033 12. BD ( 1) C 2- C 3 33. BD*( 1) C 2- H 15 1.14 1.08 0.031 12. BD ( 1) C 2- C 3 34. BD*( 1) C 3- C 4 1.98 1.11 0.042 12. BD ( 1) C 2- C 3 35. BD*( 1) C 3- H 14 1.41 1.08 0.035 12. BD ( 1) C 2- C 3 38. BD*( 1) C 4- H 13 0.68 1.08 0.024 12. BD ( 1) C 2- C 3 46. RY ( 1) C 1 1.08 1.58 0.037 12. BD ( 1) C 2- C 3 76. RY ( 1) C 4 1.26 1.80 0.042 12. BD ( 1) C 2- C 3 77. RY ( 2) C 4 0.75 1.39 0.029 12. BD ( 1) C 2- C 3 122. RY ( 1) H 14 0.69 1.21 0.026 12. BD ( 1) C 2- C 3 123. RY ( 1) H 15 0.55 1.21 0.023 13. BD ( 2) C 2- C 3 28. BD*( 1) C 1- C 7 0.68 0.64 0.019 13. BD ( 2) C 2- C 3 29. BD*( 1) C 1- H 16 0.91 0.70 0.023 13. BD ( 2) C 2- C 3 30. BD*( 1) C 1- H 17 3.07 0.69 0.041 13. BD ( 2) C 2- C 3 37. BD*( 2) C 4- C 5 13.58 0.32 0.059 13. BD ( 2) C 2- C 3 78. RY ( 3) C 4 0.98 1.67 0.036 14. BD ( 1) C 2- H 15 28. BD*( 1) C 1- C 7 2.46 0.86 0.041 14. BD ( 1) C 2- H 15 31. BD*( 1) C 2- C 3 0.77 1.15 0.027 14. BD ( 1) C 2- H 15 34. BD*( 1) C 3- C 4 5.72 0.98 0.067 14. BD ( 1) C 2- H 15 35. BD*( 1) C 3- H 14 0.56 0.95 0.020 14. BD ( 1) C 2- H 15 46. RY ( 1) C 1 0.62 1.45 0.027 14. BD ( 1) C 2- H 15 66. RY ( 1) C 3 1.31 1.67 0.042 15. BD ( 1) C 3- C 4 31. BD*( 1) C 2- C 3 1.83 1.23 0.042 15. BD ( 1) C 3- C 4 33. BD*( 1) C 2- H 15 1.74 1.03 0.038 15. BD ( 1) C 3- C 4 36. BD*( 1) C 4- C 5 1.83 1.23 0.042 15. BD ( 1) C 3- C 4 40. BD*( 1) C 5- H 12 1.74 1.03 0.038 15. BD ( 1) C 3- C 4 56. RY ( 1) C 2 1.34 1.74 0.043 15. BD ( 1) C 3- C 4 58. RY ( 3) C 2 0.53 1.29 0.023 15. BD ( 1) C 3- C 4 86. RY ( 1) C 5 1.34 1.74 0.043 15. BD ( 1) C 3- C 4 88. RY ( 3) C 5 0.53 1.29 0.023 16. BD ( 1) C 3- H 14 27. BD*( 1) C 1- C 2 5.72 0.91 0.064 16. BD ( 1) C 3- H 14 31. BD*( 1) C 2- C 3 0.87 1.14 0.028 16. BD ( 1) C 3- H 14 33. BD*( 1) C 2- H 15 0.55 0.94 0.020 16. BD ( 1) C 3- H 14 36. BD*( 1) C 4- C 5 3.50 1.14 0.056 16. BD ( 1) C 3- H 14 56. RY ( 1) C 2 1.28 1.66 0.041 16. BD ( 1) C 3- H 14 76. RY ( 1) C 4 0.92 1.67 0.035 17. BD ( 1) C 4- C 5 34. BD*( 1) C 3- C 4 1.98 1.11 0.042 17. BD ( 1) C 4- C 5 35. BD*( 1) C 3- H 14 0.68 1.08 0.024 17. BD ( 1) C 4- C 5 38. BD*( 1) C 4- H 13 1.41 1.08 0.035 17. BD ( 1) C 4- C 5 39. BD*( 1) C 5- C 6 1.29 1.04 0.033 17. BD ( 1) C 4- C 5 40. BD*( 1) C 5- H 12 1.14 1.08 0.031 17. BD ( 1) C 4- C 5 66. RY ( 1) C 3 1.26 1.80 0.042 17. BD ( 1) C 4- C 5 67. RY ( 2) C 3 0.75 1.39 0.029 17. BD ( 1) C 4- C 5 96. RY ( 1) C 6 1.08 1.58 0.037 17. BD ( 1) C 4- C 5 120. RY ( 1) H 12 0.55 1.21 0.023 17. BD ( 1) C 4- C 5 121. RY ( 1) H 13 0.69 1.21 0.026 18. BD ( 2) C 4- C 5 32. BD*( 2) C 2- C 3 13.58 0.32 0.059 18. BD ( 2) C 4- C 5 41. BD*( 1) C 6- C 7 0.68 0.64 0.019 18. BD ( 2) C 4- C 5 42. BD*( 1) C 6- H 10 0.91 0.70 0.023 18. BD ( 2) C 4- C 5 43. BD*( 1) C 6- H 11 3.07 0.69 0.041 18. BD ( 2) C 4- C 5 68. RY ( 3) C 3 0.98 1.67 0.036 19. BD ( 1) C 4- H 13 31. BD*( 1) C 2- C 3 3.50 1.14 0.056 19. BD ( 1) C 4- H 13 36. BD*( 1) C 4- C 5 0.87 1.14 0.028 19. BD ( 1) C 4- H 13 39. BD*( 1) C 5- C 6 5.72 0.91 0.064 19. BD ( 1) C 4- H 13 40. BD*( 1) C 5- H 12 0.55 0.94 0.020 19. BD ( 1) C 4- H 13 66. RY ( 1) C 3 0.92 1.67 0.035 19. BD ( 1) C 4- H 13 86. RY ( 1) C 5 1.28 1.66 0.041 20. BD ( 1) C 5- C 6 36. BD*( 1) C 4- C 5 1.39 1.21 0.036 20. BD ( 1) C 5- C 6 38. BD*( 1) C 4- H 13 1.95 1.01 0.040 20. BD ( 1) C 5- C 6 45. BD*( 1) C 7- H 9 1.16 0.98 0.030 20. BD ( 1) C 5- C 6 76. RY ( 1) C 4 1.05 1.73 0.038 20. BD ( 1) C 5- C 6 77. RY ( 2) C 4 1.14 1.32 0.035 20. BD ( 1) C 5- C 6 106. RY ( 1) C 7 0.99 1.59 0.035 21. BD ( 1) C 5- H 12 34. BD*( 1) C 3- C 4 5.72 0.98 0.067 21. BD ( 1) C 5- H 12 36. BD*( 1) C 4- C 5 0.77 1.15 0.027 21. BD ( 1) C 5- H 12 38. BD*( 1) C 4- H 13 0.56 0.95 0.020 21. BD ( 1) C 5- H 12 41. BD*( 1) C 6- C 7 2.46 0.86 0.041 21. BD ( 1) C 5- H 12 76. RY ( 1) C 4 1.31 1.67 0.042 21. BD ( 1) C 5- H 12 96. RY ( 1) C 6 0.62 1.45 0.027 22. BD ( 1) C 6- C 7 29. BD*( 1) C 1- H 16 1.26 0.96 0.031 22. BD ( 1) C 6- C 7 37. BD*( 2) C 4- C 5 0.60 0.57 0.017 22. BD ( 1) C 6- C 7 39. BD*( 1) C 5- C 6 0.64 0.95 0.022 22. BD ( 1) C 6- C 7 40. BD*( 1) C 5- H 12 1.39 0.99 0.033 22. BD ( 1) C 6- C 7 46. RY ( 1) C 1 0.96 1.49 0.034 22. BD ( 1) C 6- C 7 86. RY ( 1) C 5 0.62 1.70 0.029 22. BD ( 1) C 6- C 7 87. RY ( 2) C 5 0.53 1.28 0.023 23. BD ( 1) C 6- H 10 28. BD*( 1) C 1- C 7 3.47 0.85 0.048 23. BD ( 1) C 6- H 10 36. BD*( 1) C 4- C 5 2.85 1.14 0.051 23. BD ( 1) C 6- H 10 37. BD*( 2) C 4- C 5 1.78 0.52 0.027 24. BD ( 1) C 6- H 11 36. BD*( 1) C 4- C 5 0.50 1.14 0.021 24. BD ( 1) C 6- H 11 37. BD*( 2) C 4- C 5 5.09 0.52 0.046 24. BD ( 1) C 6- H 11 44. BD*( 1) C 7- H 8 2.54 0.92 0.043 24. BD ( 1) C 6- H 11 87. RY ( 2) C 5 0.82 1.23 0.028 25. BD ( 1) C 7- H 8 30. BD*( 1) C 1- H 17 2.64 0.90 0.043 25. BD ( 1) C 7- H 8 43. BD*( 1) C 6- H 11 2.64 0.90 0.043 26. BD ( 1) C 7- H 9 27. BD*( 1) C 1- C 2 3.40 0.90 0.049 26. BD ( 1) C 7- H 9 39. BD*( 1) C 5- C 6 3.40 0.90 0.049 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H10) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18426 2. CR ( 1) C 2 2.00000 -10.18105 3. CR ( 1) C 3 2.00000 -10.17826 4. CR ( 1) C 4 2.00000 -10.17826 5. CR ( 1) C 5 2.00000 -10.18105 6. CR ( 1) C 6 1.99999 -10.18426 7. CR ( 1) C 7 1.99999 -10.18116 8. BD ( 1) C 1- C 2 1.98406 -0.52393 35(v),31(g),45(v),67(v) 66(v),106(v) 9. BD ( 1) C 1- C 7 1.98380 -0.50441 33(v),42(v),96(v),27(g) 56(v),32(v),57(v) 10. BD ( 1) C 1- H 16 1.97523 -0.45331 41(v),31(v),32(v) 11. BD ( 1) C 1- H 17 1.96764 -0.45385 32(v),44(v),57(v),31(v) 12. BD ( 1) C 2- C 3 1.98546 -0.59593 34(g),35(g),27(g),76(v) 33(g),46(v),77(v),122(v) 38(v),123(v) 13. BD ( 2) C 2- C 3 1.91722 -0.24881 37(v),30(v),78(v),29(v) 28(v) 14. BD ( 1) C 2- H 15 1.97885 -0.46459 34(v),28(v),66(v),31(g) 46(v),35(v) 15. BD ( 1) C 3- C 4 1.98098 -0.54378 31(g),36(g),33(v),40(v) 56(v),86(v),58(v),88(v) 16. BD ( 1) C 3- H 14 1.97795 -0.46008 27(v),36(v),56(v),76(v) 31(g),33(v) 17. BD ( 1) C 4- C 5 1.98546 -0.59593 34(g),38(g),39(g),66(v) 40(g),96(v),67(v),121(v) 35(v),120(v) 18. BD ( 2) C 4- C 5 1.91722 -0.24881 32(v),43(v),68(v),42(v) 41(v) 19. BD ( 1) C 4- H 13 1.97795 -0.46008 39(v),31(v),86(v),66(v) 36(g),40(v) 20. BD ( 1) C 5- C 6 1.98406 -0.52393 38(v),36(g),45(v),77(v) 76(v),106(v) 21. BD ( 1) C 5- H 12 1.97885 -0.46459 34(v),41(v),76(v),36(g) 96(v),38(v) 22. BD ( 1) C 6- C 7 1.98380 -0.50441 40(v),29(v),46(v),39(g) 86(v),37(v),87(v) 23. BD ( 1) C 6- H 10 1.97523 -0.45331 28(v),36(v),37(v) 24. BD ( 1) C 6- H 11 1.96764 -0.45385 37(v),44(v),87(v),36(v) 25. BD ( 1) C 7- H 8 1.98184 -0.45048 30(v),43(v) 26. BD ( 1) C 7- H 9 1.97957 -0.45186 27(v),39(v) ------ non-Lewis ---------------------------------- 27. BD*( 1) C 1- C 2 0.01929 0.44579 28. BD*( 1) C 1- C 7 0.01688 0.39532 29. BD*( 1) C 1- H 16 0.01016 0.45238 30. BD*( 1) C 1- H 17 0.01737 0.44534 31. BD*( 1) C 2- C 3 0.01449 0.68214 32. BD*( 2) C 2- C 3 0.09897 0.06931 33. BD*( 1) C 2- H 15 0.01182 0.48443 34. BD*( 1) C 3- C 4 0.02300 0.51415 35. BD*( 1) C 3- H 14 0.01138 0.48277 36. BD*( 1) C 4- C 5 0.01449 0.68214 37. BD*( 2) C 4- C 5 0.09897 0.06931 38. BD*( 1) C 4- H 13 0.01138 0.48277 39. BD*( 1) C 5- C 6 0.01929 0.44579 40. BD*( 1) C 5- H 12 0.01182 0.48443 41. BD*( 1) C 6- C 7 0.01688 0.39532 42. BD*( 1) C 6- H 10 0.01016 0.45238 43. BD*( 1) C 6- H 11 0.01737 0.44534 44. BD*( 1) C 7- H 8 0.01372 0.46273 45. BD*( 1) C 7- H 9 0.00950 0.45898 46. RY ( 1) C 1 0.00397 0.98257 47. RY ( 2) C 1 0.00137 1.13629 48. RY ( 3) C 1 0.00090 0.80968 49. RY ( 4) C 1 0.00038 1.77831 50. RY ( 5) C 1 0.00025 1.88329 51. RY ( 6) C 1 0.00008 2.26572 52. RY ( 7) C 1 0.00003 2.71884 53. RY ( 8) C 1 0.00001 2.28205 54. RY ( 9) C 1 0.00000 2.32827 55. RY (10) C 1 0.00000 2.28729 56. RY ( 1) C 2 0.00451 1.19726 57. RY ( 2) C 2 0.00224 0.77588 58. RY ( 3) C 2 0.00165 0.75037 59. RY ( 4) C 2 0.00034 1.58396 60. RY ( 5) C 2 0.00017 2.14236 61. RY ( 6) C 2 0.00010 1.91715 62. RY ( 7) C 2 0.00001 3.66031 63. RY ( 8) C 2 0.00000 2.04451 64. RY ( 9) C 2 0.00000 2.26207 65. RY (10) C 2 0.00000 2.02955 66. RY ( 1) C 3 0.00557 1.20575 67. RY ( 2) C 3 0.00232 0.79111 68. RY ( 3) C 3 0.00084 1.42142 69. RY ( 4) C 3 0.00022 1.83152 70. RY ( 5) C 3 0.00014 1.48590 71. RY ( 6) C 3 0.00009 1.32173 72. RY ( 7) C 3 0.00004 4.08440 73. RY ( 8) C 3 0.00000 2.33212 74. RY ( 9) C 3 0.00000 1.84170 75. RY (10) C 3 0.00000 2.21834 76. RY ( 1) C 4 0.00557 1.20575 77. RY ( 2) C 4 0.00232 0.79111 78. RY ( 3) C 4 0.00084 1.42142 79. RY ( 4) C 4 0.00022 1.83152 80. RY ( 5) C 4 0.00014 1.48590 81. RY ( 6) C 4 0.00009 1.32173 82. RY ( 7) C 4 0.00004 4.08440 83. RY ( 8) C 4 0.00000 2.33212 84. RY ( 9) C 4 0.00000 1.84170 85. RY (10) C 4 0.00000 2.21834 86. RY ( 1) C 5 0.00451 1.19726 87. RY ( 2) C 5 0.00224 0.77588 88. RY ( 3) C 5 0.00165 0.75037 89. RY ( 4) C 5 0.00034 1.58396 90. RY ( 5) C 5 0.00017 2.14237 91. RY ( 6) C 5 0.00010 1.91715 92. RY ( 7) C 5 0.00001 3.66031 93. RY ( 8) C 5 0.00000 2.04451 94. RY ( 9) C 5 0.00000 2.26207 95. RY (10) C 5 0.00000 2.02955 96. RY ( 1) C 6 0.00397 0.98257 97. RY ( 2) C 6 0.00137 1.13629 98. RY ( 3) C 6 0.00090 0.80968 99. RY ( 4) C 6 0.00038 1.77831 100. RY ( 5) C 6 0.00025 1.88329 101. RY ( 6) C 6 0.00008 2.26572 102. RY ( 7) C 6 0.00003 2.71883 103. RY ( 8) C 6 0.00001 2.28206 104. RY ( 9) C 6 0.00000 2.32827 105. RY (10) C 6 0.00000 2.28730 106. RY ( 1) C 7 0.00387 1.06778 107. RY ( 2) C 7 0.00124 1.08758 108. RY ( 3) C 7 0.00074 0.81228 109. RY ( 4) C 7 0.00025 1.65077 110. RY ( 5) C 7 0.00021 1.99728 111. RY ( 6) C 7 0.00010 1.95518 112. RY ( 7) C 7 0.00007 2.29353 113. RY ( 8) C 7 0.00001 1.93666 114. RY ( 9) C 7 0.00001 2.46982 115. RY (10) C 7 0.00000 3.08770 116. RY ( 1) H 8 0.00169 0.67174 117. RY ( 1) H 9 0.00133 0.66730 118. RY ( 1) H 10 0.00129 0.66901 119. RY ( 1) H 11 0.00157 0.67899 120. RY ( 1) H 12 0.00108 0.61740 121. RY ( 1) H 13 0.00121 0.61637 122. RY ( 1) H 14 0.00121 0.61637 123. RY ( 1) H 15 0.00108 0.61740 124. RY ( 1) H 16 0.00129 0.66901 125. RY ( 1) H 17 0.00157 0.67899 ------------------------------- Total Lewis 51.48278 ( 99.0053%) Valence non-Lewis 0.44696 ( 0.8595%) Rydberg non-Lewis 0.07026 ( 0.1351%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 7 S 1 16 S 1 17 D 2 3 S 2 15 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2656169 words of 99940671 available 43 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 73 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.51722, f(w)=0.91406 converged after 63 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.51722 0.01900 0.91406 0.94621 0.94621 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 7. C 1 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 75.89 2 3.49 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 3 3.49 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 4 1.14 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 3 5 1.14 ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 4 6 (2) 0.62 C 1- C 2, ( C 1- H 16), ( C 2- C 3), C 3 7 (2) 0.62 ( C 4- C 5), C 5- C 6, ( C 6- H 10), C 4 8 0.60 ( C 1- C 7), C 6- C 7, ( C 6- H 10), H 10 9 0.60 C 1- C 7, ( C 1- H 16), ( C 6- C 7), H 16 10 0.55 C 1- C 2, ( C 1- H 17), ( C 2- C 3), H 17 11 0.55 ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 12 0.54 C 2- C 3, ( C 2- H 15), ( C 3- C 4), C 4 13 0.54 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 3 14 0.54 ( C 1- C 2), C 2- C 3, ( C 3- H 14), C 1 15 0.54 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 16 0.52 C 1- C 7, ( C 1- H 16), ( C 6- C 7), C 6 17 0.52 ( C 1- C 7), C 6- C 7, ( C 6- H 10), C 1 18 0.48 C 3- C 4, ( C 3- H 14), ( C 4- C 5), C 5 19 0.48 ( C 2- C 3), C 3- C 4, ( C 4- H 13), C 2 20 0.47 ( C 1- C 2), C 1- C 7, ( C 7- H 9), C 2 21 0.47 ( C 5- C 6), C 6- C 7, ( C 7- H 9), C 5 22 0.42 C 1- C 2, ( C 1- C 7), ( C 2- H 15), C 7 23 0.42 C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7 24 0.41 C 1- C 7, ( C 1- H 17), ( C 7- H 8), H 17 25 0.41 C 6- C 7, ( C 6- H 11), ( C 7- H 8), H 11 26 0.39 C 1- C 7, ( C 1- H 17), ( C 7- H 8), H 8 27 0.39 C 6- C 7, ( C 6- H 11), ( C 7- H 8), H 8 28 0.37 ( C 1- C 2), C 2- C 3, ( C 3- H 14), H 14 29 0.37 C 4- C 5, ( C 4- H 13), ( C 5- C 6), H 13 30 0.35 C 2- C 3, ( C 2- H 15), ( C 3- C 4), H 15 31 0.35 ( C 3- C 4), C 4- C 5, ( C 5- H 12), H 12 32 0.29 ( C 2- C 3), ( C 3- H 14), C 3, H 14 33 0.29 ( C 4- C 5), ( C 4- H 13), C 4, H 13 34 0.28 ( C 1- C 2), C 1- C 7, ( C 7- H 9), H 9 35 0.28 ( C 5- C 6), C 6- C 7, ( C 7- H 9), H 9 36 0.21 ( C 2- C 3), ( C 2- H 15), C 2, H 15 37 0.21 ( C 4- C 5), ( C 5- H 12), C 5, H 12 38 0.13 C 1- C 2, ( C 1- C 7), ( C 2- H 15), H 15 39 0.13 C 5- C 6, ( C 5- H 12), ( C 6- C 7), H 12 40-47 0.53 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0111 1.0109 0.0000 0.0000 0.0000 0.0000 1.0100 0.0000 0.0000 c --- 0.9673 0.0000 0.0000 0.0000 0.0000 0.9753 0.0000 0.0000 i --- 0.0436 0.0000 0.0000 0.0000 0.0000 0.0347 0.0000 0.0000 2. C t 1.0109 0.0483 1.9126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9673 --- 1.8658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0436 --- 0.0468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.9126 0.0289 1.0584 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.8658 --- 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0468 --- 0.0748 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0584 0.0289 1.9126 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9836 --- 1.8658 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0748 --- 0.0468 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.9126 0.0483 1.0109 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.8658 --- 0.9673 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0468 --- 0.0436 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0109 0.0111 1.0100 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9673 --- 0.9753 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0436 --- 0.0347 0.0000 0.0000 7. C t 1.0100 0.0000 0.0000 0.0000 0.0000 1.0100 0.0083 0.9840 0.9851 c 0.9753 0.0000 0.0000 0.0000 0.0000 0.9753 --- 0.7453 0.7501 i 0.0347 0.0000 0.0000 0.0000 0.0000 0.0347 --- 0.2387 0.2350 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.0078 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7453 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2387 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9851 0.0000 0.0056 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7501 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2350 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9826 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7420 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2406 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9751 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7355 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2396 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9835 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7613 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2222 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7556 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2276 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9826 0.9751 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7420 0.7355 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2406 0.2396 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9835 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7613 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2222 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.9833 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7556 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2276 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9833 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7556 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2276 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7613 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2222 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.9826 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7420 0.7355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2406 0.2396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0066 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0066 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9787 3.4201 0.5585 2. C 3.9070 3.5944 0.3126 3. C 3.9543 3.6050 0.3492 4. C 3.9543 3.6050 0.3492 5. C 3.9070 3.5944 0.3126 6. C 3.9787 3.4201 0.5585 7. C 3.9891 3.4460 0.5431 8. H 0.9840 0.7453 0.2387 9. H 0.9851 0.7501 0.2350 10. H 0.9826 0.7420 0.2406 11. H 0.9751 0.7355 0.2396 12. H 0.9835 0.7613 0.2222 13. H 0.9833 0.7556 0.2276 14. H 0.9833 0.7556 0.2276 15. H 0.9835 0.7613 0.2222 16. H 0.9826 0.7420 0.2406 17. H 0.9751 0.7355 0.2396 $NRTSTR STR ! Wgt = 75.89% BOND S 1 2 S 1 7 S 1 16 S 1 17 D 2 3 S 2 15 S 3 4 S 3 14 D 4 5 S 4 13 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 END END $END Maximum scratch memory used by NBO was 2953090 words (22.53 MB) Maximum scratch memory used by G09NBO was 88000 words (0.67 MB) Read Unf file /scratch/webmo-13362/366901/Gau-28180.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C7H10 cyclohepta-1,3-diene NAtoms= 17 NBasis= 125 NBsUse= 125 ICharg= 0 Multip= 1 NE= 52 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -272.730900897 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C7H10\BESSELMAN\14-Apr-2019\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 7H10 cyclohepta-1,3-diene\\0,1\C\C,1,1.505562854\C,2,1.345810391,1,128 .4212547\C,3,1.464838,2,130.1118408,1,2.32826569,0\C,4,1.345810391,3,1 30.1118408,2,0.,0\C,5,1.505562854,4,128.4212547,3,-2.32826569,0\C,1,1. 535871975,2,116.3302587,3,28.40272899,0\H,7,1.097204497,1,109.0418115, 2,55.22867486,0\H,7,1.097722999,1,108.0202215,2,170.6364485,0\H,6,1.09 9094921,7,108.2411049,1,-170.1280854,0\H,6,1.102179013,7,109.47122063, 1,-56.30227283,0\H,5,1.0899862,4,116.6335738,3,177.6943851,0\H,4,1.089 732885,5,116.1679734,6,179.4842184,0\H,3,1.089732885,4,113.698696,5,-1 78.2234868,0\H,2,1.0899862,3,116.6335738,4,-177.6943851,0\H,1,1.099094 921,2,107.9912593,3,150.2678004,0\H,1,1.102179013,2,109.2715308,3,-96. 14035222,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-272.7309009\RMSD=2. 939e-09\Dipole=-0.049625,0.010307,-0.2435367\Quadrupole=1.1226739,-2.0 936023,0.9709284,0.0773429,-0.0284771,-0.123123\PG=C01 [X(C7H10)]\\@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 28.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 14 11:26:56 2019.