Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/352201/Gau-26626.inp" -scrdir="/scratch/webmo-13362/352201/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26627. 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 26-Mar-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 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; -------------- C4H8 isobutene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 C 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 6 B8 2 A7 1 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.50887 B2 1.33654 B3 1.08728 B4 1.08728 B5 1.50887 B6 1.09449 B7 1.0988 B8 1.0988 B9 1.09449 B10 1.0988 B11 1.0988 A1 122.123 A2 121.71883 A3 121.71883 A4 115.754 A5 111.90676 A6 111.04624 A7 111.04624 A8 111.90676 A9 111.04624 A10 111.04624 D1 180. D2 0. D3 180. D4 180. D5 -59.1154 D6 59.1154 D7 0. D8 120.8846 D9 -120.8846 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 1.508875 3 6 0 1.131925 0.000000 2.219564 4 1 0 1.124256 0.000000 3.306813 5 1 0 2.107844 0.000000 1.740237 6 6 0 -1.358995 0.000000 2.164493 7 1 0 -1.285559 0.000000 3.256517 8 1 0 -1.943126 0.880087 1.861840 9 1 0 -1.943126 -0.880087 1.861840 10 1 0 1.015459 0.000000 -0.408351 11 1 0 -0.526400 -0.880087 -0.394602 12 1 0 -0.526400 0.880087 -0.394602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508875 0.000000 3 C 2.491529 1.336538 0.000000 4 H 3.492702 2.120503 1.087276 0.000000 5 H 2.733392 2.120503 1.087276 1.849758 0.000000 6 C 2.555758 1.508875 2.491529 2.733392 3.492702 7 H 3.501080 2.169542 2.630494 2.410339 3.716757 8 H 2.831385 2.162146 3.218456 3.503046 4.147251 9 H 2.831385 2.162146 3.218456 3.503046 4.147251 10 H 1.094490 2.169542 2.630494 3.716757 2.410339 11 H 1.098800 2.162146 3.218456 4.147251 3.503046 12 H 1.098800 2.162146 3.218456 4.147251 3.503046 6 7 8 9 10 6 C 0.000000 7 H 1.094490 0.000000 8 H 1.098800 1.775408 0.000000 9 H 1.098800 1.775408 1.760174 0.000000 10 H 3.501080 4.327348 3.831651 3.831651 0.000000 11 H 2.831385 3.831651 3.193252 2.664328 1.775408 12 H 2.831385 3.831651 2.664328 3.193252 1.775408 11 12 11 H 0.000000 12 H 1.760174 0.000000 Stoichiometry C4H8 Framework group C2V[C2(CC),SGV(C2H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.277879 -0.679104 2 6 0 0.000000 0.000000 0.123223 3 6 0 0.000000 0.000000 1.459761 4 1 0 0.000000 0.924879 2.031398 5 1 0 0.000000 -0.924879 2.031398 6 6 0 0.000000 1.277879 -0.679104 7 1 0 0.000000 2.163674 -0.036239 8 1 0 0.880087 1.332164 -1.334742 9 1 0 -0.880087 1.332164 -1.334742 10 1 0 0.000000 -2.163674 -0.036239 11 1 0 -0.880087 -1.332164 -1.334742 12 1 0 0.880087 -1.332164 -1.334742 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1200245 8.3356720 4.6028167 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 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 **** 5 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 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 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 **** There are 33 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.3688750593 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 4.00D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 76 RedAO= T EigKep= 5.41D-03 NBF= 33 8 12 23 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 33 8 12 23 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. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=5460879. 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) = -157.227287616 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19164 -10.17811 -10.17809 -10.16612 -0.79979 Alpha occ. eigenvalues -- -0.68908 -0.67451 -0.52024 -0.44783 -0.43921 Alpha occ. eigenvalues -- -0.42736 -0.38334 -0.36790 -0.36090 -0.33479 Alpha occ. eigenvalues -- -0.23957 Alpha virt. eigenvalues -- 0.03120 0.09682 0.13928 0.15110 0.15647 Alpha virt. eigenvalues -- 0.17459 0.17680 0.18669 0.21987 0.22852 Alpha virt. eigenvalues -- 0.31230 0.37953 0.51048 0.52621 0.52700 Alpha virt. eigenvalues -- 0.56243 0.58261 0.64368 0.66788 0.68754 Alpha virt. eigenvalues -- 0.73835 0.74330 0.79318 0.82418 0.85993 Alpha virt. eigenvalues -- 0.86630 0.89511 0.90041 0.93131 0.95195 Alpha virt. eigenvalues -- 0.97536 0.97728 1.14922 1.24067 1.24676 Alpha virt. eigenvalues -- 1.38769 1.44032 1.50110 1.69988 1.83105 Alpha virt. eigenvalues -- 1.85154 1.87975 1.92150 1.97707 2.05814 Alpha virt. eigenvalues -- 2.06847 2.18672 2.22462 2.26798 2.36638 Alpha virt. eigenvalues -- 2.40990 2.42725 2.45592 2.57595 2.84560 Alpha virt. eigenvalues -- 2.93225 4.10438 4.19079 4.28326 4.47889 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -10.19164 -10.17811 -10.17809 -10.16612 -0.79979 1 1 C 1S 0.00899 0.70215 0.70199 0.00038 -0.09557 2 2S 0.00035 0.03569 0.03518 -0.00015 0.17980 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00020 0.00012 -0.00003 0.00000 0.04980 5 2PZ -0.00020 -0.00012 0.00001 -0.00004 0.02951 6 3S 0.00291 -0.01394 -0.01131 0.00041 0.14561 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00106 -0.00134 -0.00026 0.00024 0.00571 9 3PZ 0.00129 -0.00041 -0.00035 0.00003 0.00669 10 4XX -0.00012 -0.00635 -0.00654 -0.00007 -0.00263 11 4YY -0.00051 -0.00644 -0.00652 0.00004 0.00402 12 4ZZ -0.00028 -0.00645 -0.00651 0.00002 0.00107 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00020 -0.00008 -0.00002 0.00004 0.00422 16 2 C 1S 0.99264 0.00000 -0.01299 -0.01693 -0.15216 17 2S 0.04921 0.00000 -0.00082 -0.00131 0.29716 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00032 0.00000 0.00000 0.00000 20 2PZ -0.00011 0.00000 0.00010 -0.00044 0.01253 21 3S -0.01601 0.00000 0.00492 0.00453 0.17747 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00454 0.00000 0.00000 0.00000 24 3PZ -0.00082 0.00000 -0.00161 0.00261 -0.02070 25 4XX -0.00935 0.00000 -0.00005 0.00004 -0.01540 26 4YY -0.00921 0.00000 -0.00037 -0.00012 0.00114 27 4ZZ -0.00885 0.00000 -0.00020 -0.00015 0.00242 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00019 0.00000 0.00000 0.00000 31 3 C 1S 0.01644 0.00000 -0.00083 0.99257 -0.09698 32 2S 0.00025 0.00000 -0.00030 0.04935 0.18326 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 35 2PZ 0.00036 0.00000 0.00006 -0.00002 -0.08327 36 3S 0.00528 0.00000 0.00068 -0.01362 0.14644 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00067 0.00000 0.00000 0.00000 39 3PZ -0.00219 0.00000 -0.00047 0.00124 -0.01555 40 4XX -0.00028 0.00000 -0.00016 -0.00978 -0.01064 41 4YY -0.00036 0.00000 0.00001 -0.00948 -0.00111 42 4ZZ -0.00047 0.00000 0.00008 -0.00922 0.00778 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00008 0.00000 0.00000 0.00000 46 4 H 1S -0.00010 -0.00002 -0.00003 -0.00033 0.04387 47 2S -0.00008 -0.00009 0.00006 0.00216 0.00793 48 5 H 1S -0.00010 0.00002 -0.00003 -0.00033 0.04387 49 2S -0.00008 0.00009 0.00006 0.00216 0.00793 50 6 C 1S 0.00899 -0.70215 0.70199 0.00038 -0.09557 51 2S 0.00035 -0.03569 0.03518 -0.00015 0.17980 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00020 0.00012 0.00003 0.00000 -0.04980 54 2PZ -0.00020 0.00012 0.00001 -0.00004 0.02951 55 3S 0.00291 0.01394 -0.01131 0.00041 0.14561 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY -0.00106 -0.00134 0.00026 -0.00024 -0.00571 58 3PZ 0.00129 0.00041 -0.00035 0.00003 0.00669 59 4XX -0.00012 0.00635 -0.00654 -0.00007 -0.00263 60 4YY -0.00051 0.00644 -0.00652 0.00004 0.00402 61 4ZZ -0.00028 0.00645 -0.00651 0.00002 0.00107 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00020 -0.00008 0.00002 -0.00004 -0.00422 65 7 H 1S -0.00010 0.00000 -0.00005 -0.00003 0.04900 66 2S -0.00033 -0.00169 0.00204 0.00002 0.00738 67 8 H 1S -0.00014 -0.00006 -0.00008 0.00000 0.04986 68 2S 0.00039 -0.00218 0.00176 -0.00001 0.00775 69 9 H 1S -0.00014 -0.00006 -0.00008 0.00000 0.04986 70 2S 0.00039 -0.00218 0.00176 -0.00001 0.00775 71 10 H 1S -0.00010 0.00000 -0.00005 -0.00003 0.04900 72 2S -0.00033 0.00169 0.00204 0.00002 0.00738 73 11 H 1S -0.00014 0.00006 -0.00008 0.00000 0.04986 74 2S 0.00039 0.00218 0.00176 -0.00001 0.00775 75 12 H 1S -0.00014 0.00006 -0.00008 0.00000 0.04986 76 2S 0.00039 0.00218 0.00176 -0.00001 0.00775 6 7 8 9 10 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -0.68908 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-0.00003 -0.00612 0.00002 58 3PZ -0.00626 0.00000 0.00076 -0.00048 0.00001 59 4XX 0.00006 0.00000 -0.00004 0.00003 0.00000 60 4YY -0.00015 0.00000 -0.00002 -0.00017 0.00000 61 4ZZ 0.00023 0.00000 0.00010 0.00036 0.00000 62 4XY 0.00000 0.00011 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00027 0.00000 0.00000 0.00000 64 4YZ 0.00006 0.00000 0.00003 0.00007 0.00000 65 7 H 1S -0.00043 0.00000 -0.00066 0.00019 0.00000 66 2S -0.00198 0.00000 -0.00120 -0.00071 0.00000 67 8 H 1S 0.00008 -0.00021 -0.00003 0.00007 0.00000 68 2S 0.00116 -0.00229 0.00001 0.00101 0.00000 69 9 H 1S 0.00008 -0.00021 -0.00003 0.00007 0.00000 70 2S 0.00116 -0.00229 0.00001 0.00101 0.00000 71 10 H 1S -0.00043 0.00000 -0.00066 0.00019 0.00000 72 2S -0.00198 0.00000 -0.00120 -0.00071 0.00000 73 11 H 1S 0.00008 -0.00021 -0.00003 0.00007 0.00000 74 2S 0.00116 -0.00229 0.00001 0.00101 0.00000 75 12 H 1S 0.00008 -0.00021 -0.00003 0.00007 0.00000 76 2S 0.00116 -0.00229 0.00001 0.00101 0.00000 41 42 43 44 45 41 4YY 0.00133 42 4ZZ -0.00011 0.00057 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00054 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00182 46 4 H 1S 0.00325 -0.00060 0.00000 0.00000 0.00356 47 2S 0.00262 -0.00091 0.00000 0.00000 0.00086 48 5 H 1S 0.00325 -0.00060 0.00000 0.00000 0.00356 49 2S 0.00262 -0.00091 0.00000 0.00000 0.00086 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00002 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00001 0.00000 0.00000 0.00004 54 2PZ 0.00001 0.00002 0.00000 0.00000 0.00008 55 3S 0.00010 -0.00004 0.00000 0.00000 0.00028 56 3PX 0.00000 0.00000 0.00001 0.00004 0.00000 57 3PY 0.00007 0.00000 0.00000 0.00000 0.00009 58 3PZ 0.00007 0.00012 0.00000 0.00000 0.00033 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00008 -0.00002 0.00000 0.00000 -0.00006 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00008 -0.00002 0.00000 0.00000 -0.00006 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 46 47 48 49 50 46 4 H 1S 0.21454 47 2S 0.11012 0.14878 48 5 H 1S -0.00052 -0.00854 0.21454 49 2S -0.00854 -0.02801 0.11012 0.14878 50 6 C 1S 0.00000 0.00002 0.00000 0.00000 2.05072 51 2S -0.00001 -0.00041 0.00000 0.00012 -0.01162 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 -0.00020 0.00000 0.00019 0.00000 54 2PZ -0.00003 -0.00104 0.00000 0.00030 0.00000 55 3S -0.00069 -0.00455 0.00011 0.00204 -0.03414 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY -0.00001 -0.00053 0.00012 0.00165 0.00000 58 3PZ -0.00129 -0.00510 0.00013 0.00224 0.00000 59 4XX 0.00000 0.00001 0.00000 0.00000 -0.00147 60 4YY 0.00000 0.00001 0.00000 0.00001 -0.00136 61 4ZZ 0.00000 -0.00002 0.00000 -0.00001 -0.00144 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00054 0.00000 0.00001 -0.00171 66 2S 0.00065 0.00553 0.00000 -0.00003 -0.00070 67 8 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00165 68 2S 0.00002 0.00016 0.00000 -0.00019 -0.00061 69 9 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00165 70 2S 0.00002 0.00016 0.00000 -0.00019 -0.00061 71 10 H 1S 0.00000 0.00001 0.00000 0.00054 0.00000 72 2S 0.00000 -0.00003 0.00065 0.00553 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 74 2S 0.00000 -0.00019 0.00002 0.00016 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 76 2S 0.00000 -0.00019 0.00002 0.00016 0.00000 51 52 53 54 55 51 2S 0.29987 52 2PX 0.00000 0.40031 53 2PY 0.00000 0.00000 0.39238 54 2PZ 0.00000 0.00000 0.00000 0.40267 55 3S 0.23470 0.00000 0.00000 0.00000 0.31320 56 3PX 0.00000 0.10463 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.10979 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.11246 0.00000 59 4XX -0.00006 0.00000 0.00000 0.00000 0.00006 60 4YY -0.00201 0.00000 0.00000 0.00000 -0.00117 61 4ZZ -0.00075 0.00000 0.00000 0.00000 -0.00028 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.02820 0.00000 0.06284 0.03467 0.03170 66 2S 0.01237 0.00000 0.03941 0.02040 0.00316 67 8 H 1S 0.02695 0.06213 0.00015 0.03369 0.03228 68 2S 0.01091 0.04006 0.00010 0.02092 0.00756 69 9 H 1S 0.02695 0.06213 0.00015 0.03369 0.03228 70 2S 0.01091 0.04006 0.00010 0.02092 0.00756 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 72 2S 0.00010 0.00000 0.00037 0.00001 0.00162 73 11 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00013 74 2S -0.00007 0.00003 -0.00025 0.00006 -0.00022 75 12 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00013 76 2S -0.00007 0.00003 -0.00025 0.00006 -0.00022 56 57 58 59 60 56 3PX 0.08613 57 3PY 0.00000 0.09784 58 3PZ 0.00000 0.00000 0.09862 59 4XX 0.00000 0.00000 0.00000 0.00108 60 4YY 0.00000 0.00000 0.00000 -0.00025 0.00135 61 4ZZ 0.00000 0.00000 0.00000 0.00011 -0.00005 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.04331 0.02191 -0.00080 0.00273 66 2S 0.00000 0.04257 0.01935 -0.00207 0.00318 67 8 H 1S 0.03950 0.00011 0.02332 0.00253 -0.00093 68 2S 0.03809 0.00012 0.02240 0.00251 -0.00234 69 9 H 1S 0.03950 0.00011 0.02332 0.00253 -0.00093 70 2S 0.03809 0.00012 0.02240 0.00251 -0.00234 71 10 H 1S 0.00000 0.00014 0.00002 0.00000 0.00000 72 2S 0.00000 0.00259 0.00019 0.00000 -0.00002 73 11 H 1S -0.00021 -0.00014 -0.00003 0.00000 0.00000 74 2S -0.00061 -0.00024 0.00006 0.00001 -0.00004 75 12 H 1S -0.00021 -0.00014 -0.00003 0.00000 0.00000 76 2S -0.00061 -0.00024 0.00006 0.00001 -0.00004 61 62 63 64 65 61 4ZZ 0.00043 62 4XY 0.00000 0.00024 63 4XZ 0.00000 0.00000 0.00167 64 4YZ 0.00000 0.00000 0.00000 0.00123 65 7 H 1S -0.00005 0.00000 0.00000 0.00373 0.21212 66 2S -0.00029 0.00000 0.00000 0.00076 0.10550 67 8 H 1S 0.00036 0.00003 0.00372 0.00001 -0.00041 68 2S 0.00062 0.00001 0.00088 0.00000 -0.00612 69 9 H 1S 0.00036 0.00003 0.00372 0.00001 -0.00041 70 2S 0.00062 0.00001 0.00088 0.00000 -0.00612 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00002 -0.00001 0.00001 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00002 -0.00001 0.00001 0.00000 0.00000 66 67 68 69 70 66 2S 0.13647 67 8 H 1S -0.00580 0.21137 68 2S -0.01580 0.10954 0.15071 69 9 H 1S -0.00580 -0.00042 -0.00714 0.21137 70 2S -0.01580 -0.00714 -0.02304 0.10954 0.15071 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00017 0.00000 -0.00006 0.00000 -0.00006 73 11 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00029 74 2S -0.00006 -0.00002 -0.00076 0.00029 0.00384 75 12 H 1S 0.00000 0.00000 0.00029 0.00000 -0.00002 76 2S -0.00006 0.00029 0.00384 -0.00002 -0.00076 71 72 73 74 75 71 10 H 1S 0.21212 72 2S 0.10550 0.13647 73 11 H 1S -0.00041 -0.00580 0.21137 74 2S -0.00612 -0.01580 0.10954 0.15071 75 12 H 1S -0.00041 -0.00580 -0.00042 -0.00714 0.21137 76 2S -0.00612 -0.01580 -0.00714 -0.02304 0.10954 76 76 2S 0.15071 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.67771 3 2PX 0.71280 4 2PY 0.70422 5 2PZ 0.71707 6 3S 0.64294 7 3PX 0.35787 8 3PY 0.31660 9 3PZ 0.35482 10 4XX 0.00412 11 4YY 0.00162 12 4ZZ -0.00047 13 4XY 0.00191 14 4XZ 0.01193 15 4YZ 0.00960 16 2 C 1S 1.99191 17 2S 0.71544 18 2PX 0.55338 19 2PY 0.70856 20 2PZ 0.77121 21 3S 0.44752 22 3PX 0.36588 23 3PY 0.10161 24 3PZ 0.10772 25 4XX -0.02350 26 4YY -0.00015 27 4ZZ 0.00132 28 4XY 0.00347 29 4XZ 0.00881 30 4YZ 0.01490 31 3 C 1S 1.99170 32 2S 0.69921 33 2PX 0.58134 34 2PY 0.72504 35 2PZ 0.75806 36 3S 0.58916 37 3PX 0.49164 38 3PY 0.28926 39 3PZ 0.25521 40 4XX -0.02583 41 4YY 0.01294 42 4ZZ 0.00468 43 4XY 0.00003 44 4XZ 0.00457 45 4YZ 0.01450 46 4 H 1S 0.53005 47 2S 0.34098 48 5 H 1S 0.53005 49 2S 0.34098 50 6 C 1S 1.99187 51 2S 0.67771 52 2PX 0.71280 53 2PY 0.70422 54 2PZ 0.71707 55 3S 0.64294 56 3PX 0.35787 57 3PY 0.31660 58 3PZ 0.35482 59 4XX 0.00412 60 4YY 0.00162 61 4ZZ -0.00047 62 4XY 0.00191 63 4XZ 0.01193 64 4YZ 0.00960 65 7 H 1S 0.52674 66 2S 0.32090 67 8 H 1S 0.52397 68 2S 0.32449 69 9 H 1S 0.52397 70 2S 0.32449 71 10 H 1S 0.52674 72 2S 0.32090 73 11 H 1S 0.52397 74 2S 0.32449 75 12 H 1S 0.52397 76 2S 0.32449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162041 0.388356 -0.048667 0.006877 -0.013842 -0.083232 2 C 0.388356 4.514625 0.705697 -0.024533 -0.024533 0.388356 3 C -0.048667 0.705697 5.079530 0.357863 0.357863 -0.048667 4 H 0.006877 -0.024533 0.357863 0.583573 -0.045598 -0.013842 5 H -0.013842 -0.024533 0.357863 -0.045598 0.583573 0.006877 6 C -0.083232 0.388356 -0.048667 -0.013842 0.006877 5.162041 7 H 0.005105 -0.025822 -0.006075 0.006726 -0.000021 0.364663 8 H -0.001794 -0.032059 0.000015 0.000190 -0.000198 0.363445 9 H -0.001794 -0.032059 0.000015 0.000190 -0.000198 0.363445 10 H 0.364663 -0.025822 -0.006075 -0.000021 0.006726 0.005105 11 H 0.363445 -0.032059 0.000015 -0.000198 0.000190 -0.001794 12 H 0.363445 -0.032059 0.000015 -0.000198 0.000190 -0.001794 7 8 9 10 11 12 1 C 0.005105 -0.001794 -0.001794 0.364663 0.363445 0.363445 2 C -0.025822 -0.032059 -0.032059 -0.025822 -0.032059 -0.032059 3 C -0.006075 0.000015 0.000015 -0.006075 0.000015 0.000015 4 H 0.006726 0.000190 0.000190 -0.000021 -0.000198 -0.000198 5 H -0.000021 -0.000198 -0.000198 0.006726 0.000190 0.000190 6 C 0.364663 0.363445 0.363445 0.005105 -0.001794 -0.001794 7 H 0.559607 -0.028129 -0.028129 -0.000180 -0.000055 -0.000055 8 H -0.028129 0.581154 -0.037730 -0.000055 -0.000802 0.004425 9 H -0.028129 -0.037730 0.581154 -0.000055 0.004425 -0.000802 10 H -0.000180 -0.000055 -0.000055 0.559607 -0.028129 -0.028129 11 H -0.000055 -0.000802 0.004425 -0.028129 0.581154 -0.037730 12 H -0.000055 0.004425 -0.000802 -0.028129 -0.037730 0.581154 Mulliken charges: 1 1 C -0.504604 2 C 0.231912 3 C -0.391529 4 H 0.128970 5 H 0.128970 6 C -0.504604 7 H 0.152366 8 H 0.151538 9 H 0.151538 10 H 0.152366 11 H 0.151538 12 H 0.151538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049161 2 C 0.231912 3 C -0.133589 6 C -0.049161 Electronic spatial extent (au): = 325.3616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5052 Tot= 0.5052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.6531 YY= -25.4727 ZZ= -25.8944 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3130 YY= 0.8674 ZZ= 0.4457 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.7043 XYY= 0.0000 XXY= 0.0000 XXZ= -3.0441 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.0840 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.0844 YYYY= -209.1297 ZZZZ= -190.9294 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.8903 XXZZ= -39.4768 YYZZ= -65.2341 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.193688750593D+02 E-N=-6.016514160074D+02 KE= 1.556083187482D+02 Symmetry A1 KE= 1.084072400398D+02 Symmetry A2 KE= 2.025375824147D+00 Symmetry B1 KE= 3.994717481241D+00 Symmetry B2 KE= 4.118098540303D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.191642 15.882531 2 (B2)--O -10.178106 15.882816 3 (A1)--O -10.178094 15.881151 4 (A1)--O -10.166123 15.879076 5 (A1)--O -0.799793 1.444227 6 (B2)--O -0.689075 1.341960 7 (A1)--O -0.674513 1.438466 8 (A1)--O -0.520237 1.333183 9 (B2)--O -0.447833 0.993682 10 (A1)--O -0.439213 1.058451 11 (B1)--O -0.427364 0.896618 12 (A2)--O -0.383340 1.012688 13 (B2)--O -0.367900 1.081314 14 (A1)--O -0.360902 1.286534 15 (B2)--O -0.334792 1.290722 16 (B1)--O -0.239568 1.100741 17 (B1)--V 0.031199 1.286447 18 (A1)--V 0.096821 0.904322 19 (A1)--V 0.139281 0.857739 20 (B2)--V 0.151097 1.049040 21 (B2)--V 0.156473 1.054016 22 (A1)--V 0.174590 1.118445 23 (B1)--V 0.176798 0.981730 24 (A2)--V 0.186692 0.925098 25 (B2)--V 0.219869 1.047997 26 (A1)--V 0.228521 1.677590 27 (B2)--V 0.312303 1.272125 28 (A1)--V 0.379535 1.142076 29 (A1)--V 0.510485 1.872751 30 (B2)--V 0.526206 1.876617 31 (B1)--V 0.527003 1.855930 32 (A1)--V 0.562429 2.292912 33 (A2)--V 0.582613 1.684969 34 (A1)--V 0.643678 1.867134 35 (B1)--V 0.667882 2.188169 36 (A1)--V 0.687539 2.011653 37 (B2)--V 0.738348 2.357913 38 (B1)--V 0.743298 2.152908 39 (B2)--V 0.793177 2.364675 40 (A1)--V 0.824183 2.493261 41 (B2)--V 0.859928 2.688184 42 (B1)--V 0.866297 2.448753 43 (B2)--V 0.895107 2.315608 44 (A2)--V 0.900414 2.508047 45 (A1)--V 0.931306 2.662088 46 (A1)--V 0.951949 2.550837 47 (A1)--V 0.975363 2.728168 48 (B2)--V 0.977275 2.742913 49 (A1)--V 1.149225 2.412769 50 (A1)--V 1.240666 2.129198 51 (B2)--V 1.246755 2.306380 52 (B1)--V 1.387689 2.562305 53 (A2)--V 1.440321 2.581846 54 (B2)--V 1.501096 2.606827 55 (A2)--V 1.699876 2.821926 56 (B2)--V 1.831046 3.204403 57 (A1)--V 1.851542 3.163463 58 (B2)--V 1.879747 3.192964 59 (B1)--V 1.921503 3.076419 60 (A1)--V 1.977071 3.208702 61 (A1)--V 2.058136 3.370089 62 (A2)--V 2.068470 3.309406 63 (A1)--V 2.186724 3.517807 64 (B1)--V 2.224619 3.579025 65 (B2)--V 2.267977 3.642173 66 (B2)--V 2.366376 3.827927 67 (A1)--V 2.409902 3.842670 68 (A2)--V 2.427251 3.747555 69 (B1)--V 2.455917 3.708717 70 (A1)--V 2.575950 4.236545 71 (A1)--V 2.845603 4.810911 72 (B2)--V 2.932255 4.571504 73 (A1)--V 4.104379 10.149795 74 (A1)--V 4.190795 10.120828 75 (B2)--V 4.283256 10.293533 76 (A1)--V 4.478891 10.127195 Total kinetic energy from orbitals= 1.556083187482D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/352201/Gau-26627.EIn" output file "/scratch/webmo-13362/352201/Gau-26627.EOu" message file "/scratch/webmo-13362/352201/Gau-26627.EMs" fchk file "/scratch/webmo-13362/352201/Gau-26627.EFC" mat. el file "/scratch/webmo-13362/352201/Gau-26627.EUF" Writing Wrt12E file "/scratch/webmo-13362/352201/Gau-26627.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 2926 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: C4H8 isobutene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17807 2 C 1 s Val( 2s) 1.10538 -0.17764 3 C 1 s Ryd( 3s) 0.00020 1.27495 4 C 1 s Ryd( 4s) 0.00003 4.25409 5 C 1 px Val( 2p) 1.23868 -0.08199 6 C 1 px Ryd( 3p) 0.00014 0.64231 7 C 1 py Val( 2p) 1.13947 -0.05884 8 C 1 py Ryd( 3p) 0.00135 0.59964 9 C 1 pz Val( 2p) 1.20668 -0.07206 10 C 1 pz Ryd( 3p) 0.00193 0.63543 11 C 1 dxy Ryd( 3d) 0.00016 1.77544 12 C 1 dxz Ryd( 3d) 0.00159 2.17755 13 C 1 dyz Ryd( 3d) 0.00111 2.23606 14 C 1 dx2y2 Ryd( 3d) 0.00124 2.22088 15 C 1 dz2 Ryd( 3d) 0.00011 1.89511 16 C 2 s Cor( 1s) 2.00000 -10.19160 17 C 2 s Val( 2s) 0.90893 -0.07735 18 C 2 s Ryd( 3s) 0.00049 0.97656 19 C 2 s Ryd( 4s) 0.00008 4.32829 20 C 2 px Val( 2p) 0.96831 -0.08185 21 C 2 px Ryd( 3p) 0.00248 0.68493 22 C 2 py Val( 2p) 1.02925 -0.00390 23 C 2 py Ryd( 3p) 0.00306 1.04277 24 C 2 pz Val( 2p) 1.09260 0.00876 25 C 2 pz Ryd( 3p) 0.00347 0.81466 26 C 2 dxy Ryd( 3d) 0.00020 1.89956 27 C 2 dxz Ryd( 3d) 0.00101 1.97569 28 C 2 dyz Ryd( 3d) 0.00086 2.39403 29 C 2 dx2y2 Ryd( 3d) 0.00063 2.18591 30 C 2 dz2 Ryd( 3d) 0.00077 2.45113 31 C 3 s Cor( 1s) 2.00000 -10.16610 32 C 3 s Val( 2s) 1.04798 -0.11297 33 C 3 s Ryd( 3s) 0.00037 1.57777 34 C 3 s Ryd( 4s) 0.00001 3.53957 35 C 3 px Val( 2p) 1.05027 -0.09700 36 C 3 px Ryd( 3p) 0.00125 0.59324 37 C 3 py Val( 2p) 1.20927 -0.03265 38 C 3 py Ryd( 3p) 0.00320 0.98967 39 C 3 pz Val( 2p) 1.12749 0.00408 40 C 3 pz Ryd( 3p) 0.00206 0.56036 41 C 3 dxy Ryd( 3d) 0.00001 1.70523 42 C 3 dxz Ryd( 3d) 0.00073 1.93846 43 C 3 dyz Ryd( 3d) 0.00129 2.29580 44 C 3 dx2y2 Ryd( 3d) 0.00111 2.05106 45 C 3 dz2 Ryd( 3d) 0.00086 2.37113 46 H 4 s Val( 1s) 0.78497 0.10816 47 H 4 s Ryd( 2s) 0.00088 0.64051 48 H 5 s Val( 1s) 0.78497 0.10816 49 H 5 s Ryd( 2s) 0.00088 0.64051 50 C 6 s Cor( 1s) 1.99999 -10.17807 51 C 6 s Val( 2s) 1.10538 -0.17764 52 C 6 s Ryd( 3s) 0.00020 1.27495 53 C 6 s Ryd( 4s) 0.00003 4.25409 54 C 6 px Val( 2p) 1.23868 -0.08199 55 C 6 px Ryd( 3p) 0.00014 0.64231 56 C 6 py Val( 2p) 1.13947 -0.05884 57 C 6 py Ryd( 3p) 0.00135 0.59964 58 C 6 pz Val( 2p) 1.20668 -0.07206 59 C 6 pz Ryd( 3p) 0.00193 0.63543 60 C 6 dxy Ryd( 3d) 0.00016 1.77544 61 C 6 dxz Ryd( 3d) 0.00159 2.17755 62 C 6 dyz Ryd( 3d) 0.00111 2.23606 63 C 6 dx2y2 Ryd( 3d) 0.00124 2.22088 64 C 6 dz2 Ryd( 3d) 0.00011 1.89511 65 H 7 s Val( 1s) 0.76079 0.10618 66 H 7 s Ryd( 2s) 0.00088 0.66927 67 H 8 s Val( 1s) 0.76149 0.09559 68 H 8 s Ryd( 2s) 0.00121 0.67016 69 H 9 s Val( 1s) 0.76149 0.09559 70 H 9 s Ryd( 2s) 0.00121 0.67016 71 H 10 s Val( 1s) 0.76079 0.10618 72 H 10 s Ryd( 2s) 0.00088 0.66927 73 H 11 s Val( 1s) 0.76149 0.09559 74 H 11 s Ryd( 2s) 0.00121 0.67016 75 H 12 s Val( 1s) 0.76149 0.09559 76 H 12 s Ryd( 2s) 0.00121 0.67016 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.69806 1.99999 4.69022 0.00785 6.69806 C 2 -0.01214 2.00000 3.99909 0.01306 6.01214 C 3 -0.44589 2.00000 4.43500 0.01089 6.44589 H 4 0.21415 0.00000 0.78497 0.00088 0.78585 H 5 0.21415 0.00000 0.78497 0.00088 0.78585 C 6 -0.69806 1.99999 4.69022 0.00785 6.69806 H 7 0.23833 0.00000 0.76079 0.00088 0.76167 H 8 0.23730 0.00000 0.76149 0.00121 0.76270 H 9 0.23730 0.00000 0.76149 0.00121 0.76270 H 10 0.23833 0.00000 0.76079 0.00088 0.76167 H 11 0.23730 0.00000 0.76149 0.00121 0.76270 H 12 0.23730 0.00000 0.76149 0.00121 0.76270 ==================================================================== * Total * 0.00000 7.99998 23.95199 0.04803 32.00000 Natural Population --------------------------------------------------------- Core 7.99998 ( 99.9998% of 8) Valence 23.95199 ( 99.8000% of 24) Natural Minimal Basis 31.95197 ( 99.8499% of 32) Natural Rydberg Basis 0.04803 ( 0.1501% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.58) C 2 [core]2s( 0.91)2p( 3.09)3p( 0.01) C 3 [core]2s( 1.05)2p( 3.39)3p( 0.01) H 4 1s( 0.78) H 5 1s( 0.78) C 6 [core]2s( 1.11)2p( 3.58) H 7 1s( 0.76) H 8 1s( 0.76) H 9 1s( 0.76) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.76) 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 31.79490 0.20510 4 12 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99998 (100.000% of 8) Valence Lewis 23.79491 ( 99.145% of 24) ================== ============================= Total Lewis 31.79490 ( 99.359% of 32) ----------------------------------------------------- Valence non-Lewis 0.17592 ( 0.550% of 32) Rydberg non-Lewis 0.02919 ( 0.091% of 32) ================== ============================= Total non-Lewis 0.20510 ( 0.641% of 32) ------------------------------------------------------- (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. (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 5. (1.98307) BD ( 1) C 1- C 2 ( 49.95%) 0.7068* C 1 s( 29.30%)p 2.41( 70.65%)d 0.00( 0.06%) 0.0000 0.5412 -0.0078 -0.0032 0.0000 0.0000 0.7099 0.0028 0.4500 0.0043 0.0000 0.0000 0.0185 -0.0147 -0.0026 ( 50.05%) 0.7074* C 2 s( 30.78%)p 2.25( 69.16%)d 0.00( 0.05%) 0.0000 0.5548 0.0061 0.0009 0.0000 0.0000 -0.7069 0.0008 -0.4380 0.0046 0.0000 0.0000 0.0159 -0.0160 0.0010 6. (1.99064) BD ( 1) C 1- H 10 ( 61.94%) 0.7870* C 1 s( 24.26%)p 3.12( 75.66%)d 0.00( 0.08%) 0.0000 0.4925 0.0004 0.0010 0.0000 0.0000 -0.7012 -0.0033 0.5145 -0.0145 0.0000 0.0000 -0.0235 -0.0160 0.0018 ( 38.06%) 0.6170* H 10 s(100.00%) 1.0000 0.0007 7. (1.98126) BD ( 1) C 1- H 11 ( 61.88%) 0.7866* C 1 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 0.4818 0.0030 0.0009 -0.7067 0.0013 -0.0401 -0.0149 -0.5155 -0.0006 -0.0004 0.0241 0.0008 0.0162 0.0008 ( 38.12%) 0.6174* H 11 s(100.00%) 1.0000 0.0019 8. (1.98126) BD ( 1) C 1- H 12 ( 61.88%) 0.7866* C 1 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 0.4818 0.0030 0.0009 0.7067 -0.0013 -0.0401 -0.0149 -0.5155 -0.0006 0.0004 -0.0241 0.0008 0.0162 0.0008 ( 38.12%) 0.6174* H 12 s(100.00%) 1.0000 0.0019 9. (1.98755) BD ( 1) C 2- C 3 ( 51.46%) 0.7173* C 2 s( 38.35%)p 1.61( 61.60%)d 0.00( 0.06%) 0.0000 0.6191 -0.0112 -0.0017 0.0000 0.0000 0.0000 0.0000 0.7844 0.0261 0.0000 0.0000 0.0000 -0.0018 0.0234 ( 48.54%) 0.6967* C 3 s( 40.38%)p 1.47( 59.53%)d 0.00( 0.09%) 0.0000 0.6353 -0.0150 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7710 -0.0294 0.0000 0.0000 0.0000 -0.0031 0.0293 10. (1.96292) BD ( 2) C 2- C 3 ( 47.82%) 0.6915* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 0.0000 ( 52.18%) 0.7223* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0266 0.0000 0.0000 0.0000 11. (1.98307) BD ( 1) C 2- C 6 ( 50.05%) 0.7074* C 2 s( 30.78%)p 2.25( 69.16%)d 0.00( 0.05%) 0.0000 0.5548 0.0061 0.0009 0.0000 0.0000 0.7069 -0.0008 -0.4380 0.0046 0.0000 0.0000 -0.0159 -0.0160 0.0010 ( 49.95%) 0.7068* C 6 s( 29.30%)p 2.41( 70.65%)d 0.00( 0.06%) 0.0000 0.5412 -0.0078 -0.0032 0.0000 0.0000 -0.7099 -0.0028 0.4500 0.0043 0.0000 0.0000 -0.0185 -0.0147 -0.0026 12. (1.98600) BD ( 1) C 3- H 4 ( 60.73%) 0.7793* C 3 s( 29.78%)p 2.36( 70.13%)d 0.00( 0.09%) 0.0000 0.5456 0.0066 -0.0001 0.0000 0.0000 0.7067 -0.0090 0.4488 0.0196 0.0000 0.0000 0.0211 -0.0214 -0.0021 ( 39.27%) 0.6267* H 4 s(100.00%) 1.0000 0.0018 13. (1.98600) BD ( 1) C 3- H 5 ( 60.73%) 0.7793* C 3 s( 29.78%)p 2.36( 70.13%)d 0.00( 0.09%) 0.0000 0.5456 0.0066 -0.0001 0.0000 0.0000 -0.7067 0.0090 0.4488 0.0196 0.0000 0.0000 -0.0211 -0.0214 -0.0021 ( 39.27%) 0.6267* H 5 s(100.00%) 1.0000 0.0018 14. (1.99064) BD ( 1) C 6- H 7 ( 61.94%) 0.7870* C 6 s( 24.26%)p 3.12( 75.66%)d 0.00( 0.08%) 0.0000 0.4925 0.0004 0.0010 0.0000 0.0000 0.7012 0.0033 0.5145 -0.0145 0.0000 0.0000 0.0235 -0.0160 0.0018 ( 38.06%) 0.6170* H 7 s(100.00%) 1.0000 0.0007 15. (1.98126) BD ( 1) C 6- H 8 ( 61.88%) 0.7866* C 6 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 0.4818 0.0030 0.0009 0.7067 -0.0013 0.0401 0.0149 -0.5155 -0.0006 -0.0004 -0.0241 -0.0008 0.0162 0.0008 ( 38.12%) 0.6174* H 8 s(100.00%) 1.0000 0.0019 16. (1.98126) BD ( 1) C 6- H 9 ( 61.88%) 0.7866* C 6 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 0.4818 0.0030 0.0009 -0.7067 0.0013 0.0401 0.0149 -0.5155 -0.0006 0.0004 0.0241 -0.0008 0.0162 0.0008 ( 38.12%) 0.6174* H 9 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 17. (0.01919) BD*( 1) C 1- C 2 ( 50.05%) 0.7074* C 1 s( 29.30%)p 2.41( 70.65%)d 0.00( 0.06%) 0.0000 -0.5412 0.0078 0.0032 0.0000 0.0000 -0.7099 -0.0028 -0.4500 -0.0043 0.0000 0.0000 -0.0185 0.0147 0.0026 ( 49.95%) -0.7068* C 2 s( 30.78%)p 2.25( 69.16%)d 0.00( 0.05%) 0.0000 -0.5548 -0.0061 -0.0009 0.0000 0.0000 0.7069 -0.0008 0.4380 -0.0046 0.0000 0.0000 -0.0159 0.0160 -0.0010 18. (0.00498) BD*( 1) C 1- H 10 ( 38.06%) 0.6170* C 1 s( 24.26%)p 3.12( 75.66%)d 0.00( 0.08%) 0.0000 -0.4925 -0.0004 -0.0010 0.0000 0.0000 0.7012 0.0033 -0.5145 0.0145 0.0000 0.0000 0.0235 0.0160 -0.0018 ( 61.94%) -0.7870* H 10 s(100.00%) -1.0000 -0.0007 19. (0.01004) BD*( 1) C 1- H 11 ( 38.12%) 0.6174* C 1 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 -0.4818 -0.0030 -0.0009 0.7067 -0.0013 0.0401 0.0149 0.5155 0.0006 0.0004 -0.0241 -0.0008 -0.0162 -0.0008 ( 61.88%) -0.7866* H 11 s(100.00%) -1.0000 -0.0019 20. (0.01004) BD*( 1) C 1- H 12 ( 38.12%) 0.6174* C 1 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 -0.4818 -0.0030 -0.0009 -0.7067 0.0013 0.0401 0.0149 0.5155 0.0006 -0.0004 0.0241 -0.0008 -0.0162 -0.0008 ( 61.88%) -0.7866* H 12 s(100.00%) -1.0000 -0.0019 21. (0.01273) BD*( 1) C 2- C 3 ( 48.54%) 0.6967* C 2 s( 38.35%)p 1.61( 61.60%)d 0.00( 0.06%) 0.0000 -0.6191 0.0112 0.0017 0.0000 0.0000 0.0000 0.0000 -0.7844 -0.0261 0.0000 0.0000 0.0000 0.0018 -0.0234 ( 51.46%) -0.7173* C 3 s( 40.38%)p 1.47( 59.53%)d 0.00( 0.09%) 0.0000 -0.6353 0.0150 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7710 0.0294 0.0000 0.0000 0.0000 0.0031 -0.0293 22. (0.05823) BD*( 2) C 2- C 3 ( 52.18%) 0.7223* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 0.0000 ( 47.82%) -0.6915* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0266 0.0000 0.0000 0.0000 23. (0.01919) BD*( 1) C 2- C 6 ( 49.95%) 0.7068* C 2 s( 30.78%)p 2.25( 69.16%)d 0.00( 0.05%) 0.0000 0.5548 0.0061 0.0009 0.0000 0.0000 0.7069 -0.0008 -0.4380 0.0046 0.0000 0.0000 -0.0159 -0.0160 0.0010 ( 50.05%) -0.7074* C 6 s( 29.30%)p 2.41( 70.65%)d 0.00( 0.06%) 0.0000 0.5412 -0.0078 -0.0032 0.0000 0.0000 -0.7099 -0.0028 0.4500 0.0043 0.0000 0.0000 -0.0185 -0.0147 -0.0026 24. (0.00823) BD*( 1) C 3- H 4 ( 39.27%) 0.6267* C 3 s( 29.78%)p 2.36( 70.13%)d 0.00( 0.09%) 0.0000 -0.5456 -0.0066 0.0001 0.0000 0.0000 -0.7067 0.0090 -0.4488 -0.0196 0.0000 0.0000 -0.0211 0.0214 0.0021 ( 60.73%) -0.7793* H 4 s(100.00%) -1.0000 -0.0018 25. (0.00823) BD*( 1) C 3- H 5 ( 39.27%) 0.6267* C 3 s( 29.78%)p 2.36( 70.13%)d 0.00( 0.09%) 0.0000 -0.5456 -0.0066 0.0001 0.0000 0.0000 0.7067 -0.0090 -0.4488 -0.0196 0.0000 0.0000 0.0211 0.0214 0.0021 ( 60.73%) -0.7793* H 5 s(100.00%) -1.0000 -0.0018 26. (0.00498) BD*( 1) C 6- H 7 ( 38.06%) 0.6170* C 6 s( 24.26%)p 3.12( 75.66%)d 0.00( 0.08%) 0.0000 -0.4925 -0.0004 -0.0010 0.0000 0.0000 -0.7012 -0.0033 -0.5145 0.0145 0.0000 0.0000 -0.0235 0.0160 -0.0018 ( 61.94%) -0.7870* H 7 s(100.00%) -1.0000 -0.0007 27. (0.01004) BD*( 1) C 6- H 8 ( 38.12%) 0.6174* C 6 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 -0.4818 -0.0030 -0.0009 -0.7067 0.0013 -0.0401 -0.0149 0.5155 0.0006 0.0004 0.0241 0.0008 -0.0162 -0.0008 ( 61.88%) -0.7866* H 8 s(100.00%) -1.0000 -0.0019 28. (0.01004) BD*( 1) C 6- H 9 ( 38.12%) 0.6174* C 6 s( 23.22%)p 3.30( 76.70%)d 0.00( 0.08%) 0.0000 -0.4818 -0.0030 -0.0009 0.7067 -0.0013 -0.0401 -0.0149 0.5155 0.0006 -0.0004 -0.0241 0.0008 -0.0162 -0.0008 ( 61.88%) -0.7866* H 9 s(100.00%) -1.0000 -0.0019 29. (0.00256) RY ( 1) C 1 s( 0.04%)p99.99( 91.93%)d99.99( 8.02%) 0.0000 -0.0031 0.0199 -0.0022 0.0000 0.0000 -0.0117 -0.5249 0.0174 0.8021 0.0000 0.0000 0.1605 0.1463 0.1819 30. (0.00051) RY ( 2) C 1 s( 0.00%)p 1.00( 24.91%)d 3.01( 75.09%) 0.0000 0.0000 0.0000 0.0000 0.0238 0.4986 0.0000 0.0000 0.0000 0.0000 0.5373 0.6798 0.0000 0.0000 0.0000 31. (0.00025) RY ( 3) C 1 s( 41.27%)p 1.33( 54.98%)d 0.09( 3.75%) 0.0000 -0.0104 0.6244 -0.1509 0.0000 0.0000 0.0087 -0.6226 0.0109 -0.4025 0.0000 0.0000 0.0970 -0.0137 -0.1669 32. (0.00004) RY ( 4) C 1 s( 54.70%)p 0.72( 39.63%)d 0.10( 5.67%) 33. (0.00002) RY ( 5) C 1 s( 0.00%)p 1.00( 47.80%)d 1.09( 52.20%) 34. (0.00001) RY ( 6) C 1 s( 16.17%)p 0.22( 3.51%)d 4.97( 80.32%) 35. (0.00000) RY ( 7) C 1 s( 72.13%)p 0.03( 2.12%)d 0.36( 25.75%) 36. (0.00000) RY ( 8) C 1 s( 5.38%)p 0.88( 4.74%)d16.70( 89.88%) 37. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 27.40%)d 2.65( 72.60%) 38. (0.00000) RY (10) C 1 s( 10.32%)p 0.32( 3.26%)d 8.37( 86.42%) 39. (0.00338) RY ( 1) C 2 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.9494 0.0000 0.0000 0.0000 0.0000 0.3140 0.0000 0.0000 40. (0.00314) RY ( 2) C 2 s( 6.96%)p13.07( 90.93%)d 0.30( 2.11%) 0.0000 0.0202 0.2595 0.0432 0.0000 0.0000 0.0000 0.0000 0.0163 -0.9535 0.0000 0.0000 0.0000 0.0879 0.1155 41. (0.00267) RY ( 3) C 2 s( 0.00%)p 1.00( 82.27%)d 0.22( 17.73%) 0.0000 0.0000 0.0000 0.0000 0.0366 0.9063 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4211 0.0000 0.0000 0.0000 42. (0.00038) RY ( 4) C 2 s( 6.19%)p 0.11( 0.67%)d15.05( 93.14%) 0.0000 0.0017 0.2433 0.0515 0.0000 0.0000 0.0000 0.0000 0.0256 -0.0778 0.0000 0.0000 0.0000 -0.6151 -0.7437 43. (0.00020) RY ( 5) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 44. (0.00015) RY ( 6) C 2 s( 92.89%)p 0.03( 2.74%)d 0.05( 4.37%) 0.0000 0.0078 -0.6573 0.7048 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.1654 0.0000 0.0000 0.0000 0.0615 -0.1999 45. (0.00013) RY ( 7) C 2 s( 0.00%)p 1.00( 9.91%)d 9.09( 90.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0209 -0.3141 0.0000 0.0000 0.0000 0.0000 0.9492 0.0000 0.0000 46. (0.00000) RY ( 8) C 2 s( 44.16%)p 0.07( 3.30%)d 1.19( 52.54%) 47. (0.00000) RY ( 9) C 2 s( 49.88%)p 0.05( 2.39%)d 0.96( 47.73%) 48. (0.00000) RY (10) C 2 s( 0.00%)p 1.00( 17.81%)d 4.62( 82.19%) 49. (0.00336) RY ( 1) C 3 s( 0.00%)p 1.00( 92.25%)d 0.08( 7.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 0.9603 0.0000 0.0000 0.0000 0.0000 -0.2783 0.0000 0.0000 50. (0.00032) RY ( 2) C 3 s( 11.42%)p 7.40( 84.45%)d 0.36( 4.14%) 0.0000 -0.0002 0.3309 -0.0683 0.0000 0.0000 0.0000 0.0000 -0.0487 0.9176 0.0000 0.0000 0.0000 -0.0643 -0.1929 51. (0.00022) RY ( 3) C 3 s( 0.00%)p 1.00( 94.45%)d 0.06( 5.55%) 0.0000 0.0000 0.0000 0.0000 0.0222 0.9716 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2355 0.0000 0.0000 0.0000 52. (0.00004) RY ( 4) C 3 s( 54.74%)p 0.00( 0.02%)d 0.83( 45.24%) 53. (0.00002) RY ( 5) C 3 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 54. (0.00001) RY ( 6) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 55. (0.00000) RY ( 7) C 3 s( 25.09%)p 0.05( 1.28%)d 2.93( 73.63%) 56. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00( 5.62%)d16.80( 94.38%) 57. (0.00000) RY ( 9) C 3 s( 81.73%)p 0.15( 12.56%)d 0.07( 5.71%) 58. (0.00000) RY (10) C 3 s( 27.08%)p 0.07( 1.81%)d 2.63( 71.10%) 59. (0.00088) RY ( 1) H 4 s(100.00%) -0.0018 1.0000 60. (0.00088) RY ( 1) H 5 s(100.00%) -0.0018 1.0000 61. (0.00256) RY ( 1) C 6 s( 0.04%)p99.99( 91.93%)d99.99( 8.02%) 0.0000 -0.0031 0.0199 -0.0022 0.0000 0.0000 0.0117 0.5249 0.0174 0.8021 0.0000 0.0000 -0.1605 0.1463 0.1819 62. (0.00051) RY ( 2) C 6 s( 0.00%)p 1.00( 24.91%)d 3.01( 75.09%) 0.0000 0.0000 0.0000 0.0000 0.0238 0.4986 0.0000 0.0000 0.0000 0.0000 -0.5373 0.6798 0.0000 0.0000 0.0000 63. (0.00025) RY ( 3) C 6 s( 41.27%)p 1.33( 54.98%)d 0.09( 3.75%) 0.0000 -0.0104 0.6244 -0.1509 0.0000 0.0000 -0.0087 0.6226 0.0109 -0.4025 0.0000 0.0000 -0.0970 -0.0137 -0.1669 64. (0.00004) RY ( 4) C 6 s( 54.70%)p 0.72( 39.63%)d 0.10( 5.67%) 65. (0.00002) RY ( 5) C 6 s( 0.00%)p 1.00( 47.80%)d 1.09( 52.20%) 66. (0.00001) RY ( 6) C 6 s( 16.17%)p 0.22( 3.51%)d 4.97( 80.32%) 67. (0.00000) RY ( 7) C 6 s( 72.13%)p 0.03( 2.12%)d 0.36( 25.75%) 68. (0.00000) RY ( 8) C 6 s( 5.38%)p 0.88( 4.74%)d16.70( 89.88%) 69. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 27.40%)d 2.65( 72.60%) 70. (0.00000) RY (10) C 6 s( 10.32%)p 0.32( 3.26%)d 8.37( 86.42%) 71. (0.00088) RY ( 1) H 7 s(100.00%) -0.0007 1.0000 72. (0.00122) RY ( 1) H 8 s(100.00%) -0.0019 1.0000 73. (0.00122) RY ( 1) H 9 s(100.00%) -0.0019 1.0000 74. (0.00088) RY ( 1) H 10 s(100.00%) -0.0007 1.0000 75. (0.00122) RY ( 1) H 11 s(100.00%) -0.0019 1.0000 76. (0.00122) RY ( 1) H 12 s(100.00%) -0.0019 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 =============================================================================== 5. BD ( 1) C 1- C 2 57.9 90.0 -- -- -- 121.0 270.0 1.1 10. BD ( 2) C 2- C 3 0.0 0.0 88.9 0.0 88.9 90.9 180.0 89.1 11. BD ( 1) C 2- C 6 122.1 90.0 121.0 90.0 1.1 -- -- -- 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 5. BD ( 1) C 1- C 2 21. BD*( 1) C 2- C 3 1.55 1.21 0.039 5. BD ( 1) C 1- C 2 24. BD*( 1) C 3- H 4 2.26 1.01 0.043 5. BD ( 1) C 1- C 2 26. BD*( 1) C 6- H 7 1.16 0.99 0.030 5. BD ( 1) C 1- C 2 49. RY ( 1) C 3 1.26 1.68 0.041 5. BD ( 1) C 1- C 2 61. RY ( 1) C 6 0.93 1.35 0.032 6. BD ( 1) C 1- H 10 23. BD*( 1) C 2- C 6 3.40 0.89 0.049 6. BD ( 1) C 1- H 10 40. RY ( 2) C 2 0.74 1.34 0.028 7. BD ( 1) C 1- H 11 21. BD*( 1) C 2- C 3 1.37 1.15 0.035 7. BD ( 1) C 1- H 11 22. BD*( 2) C 2- C 3 3.92 0.53 0.041 7. BD ( 1) C 1- H 11 41. RY ( 3) C 2 0.63 1.37 0.026 8. BD ( 1) C 1- H 12 21. BD*( 1) C 2- C 3 1.37 1.15 0.035 8. BD ( 1) C 1- H 12 22. BD*( 2) C 2- C 3 3.92 0.53 0.041 8. BD ( 1) C 1- H 12 41. RY ( 3) C 2 0.63 1.37 0.026 9. BD ( 1) C 2- C 3 17. BD*( 1) C 1- C 2 1.54 1.03 0.036 9. BD ( 1) C 2- C 3 23. BD*( 1) C 2- C 6 1.54 1.03 0.036 9. BD ( 1) C 2- C 3 24. BD*( 1) C 3- H 4 1.03 1.09 0.030 9. BD ( 1) C 2- C 3 25. BD*( 1) C 3- H 5 1.03 1.09 0.030 9. BD ( 1) C 2- C 3 29. RY ( 1) C 1 0.68 1.43 0.028 9. BD ( 1) C 2- C 3 61. RY ( 1) C 6 0.68 1.43 0.028 10. BD ( 2) C 2- C 3 19. BD*( 1) C 1- H 11 2.62 0.70 0.038 10. BD ( 2) C 2- C 3 20. BD*( 1) C 1- H 12 2.62 0.70 0.038 10. BD ( 2) C 2- C 3 27. BD*( 1) C 6- H 8 2.62 0.70 0.038 10. BD ( 2) C 2- C 3 28. BD*( 1) C 6- H 9 2.62 0.70 0.038 11. BD ( 1) C 2- C 6 18. BD*( 1) C 1- H 10 1.16 0.99 0.030 11. BD ( 1) C 2- C 6 21. BD*( 1) C 2- C 3 1.55 1.21 0.039 11. BD ( 1) C 2- C 6 25. BD*( 1) C 3- H 5 2.26 1.01 0.043 11. BD ( 1) C 2- C 6 29. RY ( 1) C 1 0.93 1.35 0.032 11. BD ( 1) C 2- C 6 49. RY ( 1) C 3 1.26 1.68 0.041 12. BD ( 1) C 3- H 4 17. BD*( 1) C 1- C 2 5.34 0.90 0.062 12. BD ( 1) C 3- H 4 21. BD*( 1) C 2- C 3 0.82 1.16 0.027 12. BD ( 1) C 3- H 4 39. RY ( 1) C 2 1.57 1.70 0.046 12. BD ( 1) C 3- H 4 40. RY ( 2) C 2 0.71 1.34 0.027 13. BD ( 1) C 3- H 5 21. BD*( 1) C 2- C 3 0.82 1.16 0.027 13. BD ( 1) C 3- H 5 23. BD*( 1) C 2- C 6 5.34 0.90 0.062 13. BD ( 1) C 3- H 5 39. RY ( 1) C 2 1.57 1.70 0.046 13. BD ( 1) C 3- H 5 40. RY ( 2) C 2 0.71 1.34 0.027 14. BD ( 1) C 6- H 7 17. BD*( 1) C 1- C 2 3.40 0.89 0.049 14. BD ( 1) C 6- H 7 40. RY ( 2) C 2 0.74 1.34 0.028 15. BD ( 1) C 6- H 8 21. BD*( 1) C 2- C 3 1.37 1.15 0.035 15. BD ( 1) C 6- H 8 22. BD*( 2) C 2- C 3 3.92 0.53 0.041 15. BD ( 1) C 6- H 8 41. RY ( 3) C 2 0.63 1.37 0.026 16. BD ( 1) C 6- H 9 21. BD*( 1) C 2- C 3 1.37 1.15 0.035 16. BD ( 1) C 6- H 9 22. BD*( 2) C 2- C 3 3.92 0.53 0.041 16. BD ( 1) C 6- H 9 41. RY ( 3) C 2 0.63 1.37 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17807 2. CR ( 1) C 2 2.00000 -10.19160 3. CR ( 1) C 3 2.00000 -10.16610 4. CR ( 1) C 6 1.99999 -10.17807 5. BD ( 1) C 1- C 2 1.98307 -0.52382 24(v),21(g),49(v),26(v) 61(v) 6. BD ( 1) C 1- H 10 1.99064 -0.46249 23(v),40(v) 7. BD ( 1) C 1- H 11 1.98126 -0.46084 22(v),21(v),41(v) 8. BD ( 1) C 1- H 12 1.98126 -0.46084 22(v),21(v),41(v) 9. BD ( 1) C 2- C 3 1.98755 -0.60034 17(g),23(g),24(g),25(g) 29(v),61(v) 10. BD ( 2) C 2- C 3 1.96292 -0.25130 19(v),20(v),27(v),28(v) 11. BD ( 1) C 2- C 6 1.98307 -0.52382 25(v),21(g),49(v),18(v) 29(v) 12. BD ( 1) C 3- H 4 1.98600 -0.46754 17(v),39(v),21(g),40(v) 13. BD ( 1) C 3- H 5 1.98600 -0.46754 23(v),39(v),21(g),40(v) 14. BD ( 1) C 6- H 7 1.99064 -0.46249 17(v),40(v) 15. BD ( 1) C 6- H 8 1.98126 -0.46084 22(v),21(v),41(v) 16. BD ( 1) C 6- H 9 1.98126 -0.46084 22(v),21(v),41(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) C 1- C 2 0.01919 0.43167 18. BD*( 1) C 1- H 10 0.00498 0.46177 19. BD*( 1) C 1- H 11 0.01004 0.44788 20. BD*( 1) C 1- H 12 0.01004 0.44788 21. BD*( 1) C 2- C 3 0.01273 0.68788 22. BD*( 2) C 2- C 3 0.05823 0.06905 23. BD*( 1) C 2- C 6 0.01919 0.43167 24. BD*( 1) C 3- H 4 0.00823 0.48757 25. BD*( 1) C 3- H 5 0.00823 0.48757 26. BD*( 1) C 6- H 7 0.00498 0.46177 27. BD*( 1) C 6- H 8 0.01004 0.44788 28. BD*( 1) C 6- H 9 0.01004 0.44788 29. RY ( 1) C 1 0.00256 0.82946 30. RY ( 2) C 1 0.00051 1.75314 31. RY ( 3) C 1 0.00025 0.97034 32. RY ( 4) C 1 0.00004 1.44267 33. RY ( 5) C 1 0.00002 1.30114 34. RY ( 6) C 1 0.00001 2.21651 35. RY ( 7) C 1 0.00000 3.40637 36. RY ( 8) C 1 0.00000 2.07131 37. RY ( 9) C 1 0.00000 1.53588 38. RY (10) C 1 0.00000 2.16789 39. RY ( 1) C 2 0.00338 1.22783 40. RY ( 2) C 2 0.00314 0.87361 41. RY ( 3) C 2 0.00267 0.91277 42. RY ( 4) C 2 0.00038 2.28894 43. RY ( 5) C 2 0.00020 1.89956 44. RY ( 6) C 2 0.00015 2.82822 45. RY ( 7) C 2 0.00013 2.20704 46. RY ( 8) C 2 0.00000 1.86479 47. RY ( 9) C 2 0.00000 2.89390 48. RY (10) C 2 0.00000 1.74904 49. RY ( 1) C 3 0.00336 1.15186 50. RY ( 2) C 3 0.00032 0.80040 51. RY ( 3) C 3 0.00022 0.65356 52. RY ( 4) C 3 0.00004 1.65735 53. RY ( 5) C 3 0.00002 2.12947 54. RY ( 6) C 3 0.00001 1.70523 55. RY ( 7) C 3 0.00000 2.06286 56. RY ( 8) C 3 0.00000 1.88035 57. RY ( 9) C 3 0.00000 2.92465 58. RY (10) C 3 0.00000 2.63447 59. RY ( 1) H 4 0.00088 0.63952 60. RY ( 1) H 5 0.00088 0.63952 61. RY ( 1) C 6 0.00256 0.82946 62. RY ( 2) C 6 0.00051 1.75314 63. RY ( 3) C 6 0.00025 0.97034 64. RY ( 4) C 6 0.00004 1.44267 65. RY ( 5) C 6 0.00002 1.30114 66. RY ( 6) C 6 0.00001 2.21651 67. RY ( 7) C 6 0.00000 3.40637 68. RY ( 8) C 6 0.00000 2.07131 69. RY ( 9) C 6 0.00000 1.53588 70. RY (10) C 6 0.00000 2.16789 71. RY ( 1) H 7 0.00088 0.66889 72. RY ( 1) H 8 0.00122 0.66904 73. RY ( 1) H 9 0.00122 0.66904 74. RY ( 1) H 10 0.00088 0.66889 75. RY ( 1) H 11 0.00122 0.66904 76. RY ( 1) H 12 0.00122 0.66904 ------------------------------- Total Lewis 31.79490 ( 99.3590%) Valence non-Lewis 0.17592 ( 0.5497%) Rydberg non-Lewis 0.02919 ( 0.0912%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 10 S 1 11 S 1 12 D 2 3 S 2 6 S 3 4 S 3 5 S 6 7 S 6 8 S 6 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1669710 words of 99970412 available 7 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 9 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.20510, f(w)=0.88452 converged after 31 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.20510 0.01089 0.88452 0.91998 0.91998 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 1 1 1 2. C 1 0 2 0 0 1 0 0 0 0 0 0 3. C 0 2 0 1 1 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 6. C 0 1 0 0 0 0 1 1 1 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 90.65 2 (2) 0.87 C 1- C 2, ( C 1- H 11), ( C 2- C 3), C 3 3 (2) 0.87 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 4 (2) 0.87 ( C 2- C 3), C 2- C 6, ( C 6- H 8), C 3 5 (2) 0.87 ( C 2- C 3), C 2- C 6, ( C 6- H 9), C 3 6 0.60 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 7 0.60 C 2- C 3, ( C 2- C 6), ( C 3- H 5), C 6 8 0.47 C 1- C 2, ( C 1- H 11), ( C 2- C 3), H 11 9 0.47 C 1- C 2, ( C 1- H 12), ( C 2- C 3), H 12 10 0.47 ( C 2- C 3), C 2- C 6, ( C 6- H 8), H 8 11 0.47 ( C 2- C 3), C 2- C 6, ( C 6- H 9), H 9 12 0.37 C 1- C 2, ( C 1- H 10), ( C 2- C 6), C 6 13 0.37 ( C 1- C 2), C 2- C 6, ( C 6- H 7), C 1 14 0.33 ( C 1- C 2), C 2- C 6, ( C 6- H 7), H 7 15 0.33 C 1- C 2, ( C 1- H 10), ( C 2- C 6), H 10 16 0.31 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 17 0.31 C 2- C 3, ( C 2- C 6), ( C 3- H 5), H 5 18 0.19 ( C 2- C 3), ( C 3- H 4), C 3, H 4 19 0.19 ( C 2- C 3), ( C 3- H 5), C 3, H 5 20 0.12 ( C 1- C 2), ( C 2- C 3), C 2, C 3 21 0.12 ( C 2- C 3), ( C 2- C 6), C 2, C 3 22-23 0.16 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0106 1.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0156 0.0039 1.9571 0.0000 0.0000 1.0156 0.0000 0.0000 0.0000 c 0.9812 --- 1.8688 0.0000 0.0000 0.9812 0.0000 0.0000 0.0000 i 0.0344 --- 0.0883 0.0000 0.0000 0.0344 0.0000 0.0000 0.0000 3. C t 0.0000 1.9571 0.0407 0.9890 0.9890 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.8688 --- 0.7768 0.7768 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0883 --- 0.2122 0.2122 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9890 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7768 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2122 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9890 0.0000 0.0050 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7768 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2122 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 1.0156 0.0000 0.0000 0.0000 0.0106 0.9929 0.9866 0.9866 c 0.0000 0.9812 0.0000 0.0000 0.0000 --- 0.7559 0.7522 0.7522 i 0.0000 0.0344 0.0000 0.0000 0.0000 --- 0.2370 0.2344 0.2344 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9929 0.0033 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2370 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9866 0.0000 0.0047 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7522 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2344 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9866 0.0000 0.0000 0.0047 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7522 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2344 0.0000 0.0000 --- 10. H t 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 ---- ------ ------ ------ 1. C t 0.9929 0.9866 0.9866 c 0.7559 0.7522 0.7522 i 0.2370 0.2344 0.2344 2. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0033 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 11. H t 0.0000 0.0047 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 12. H t 0.0000 0.0000 0.0047 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9818 3.2416 0.7402 2. C 3.9884 3.8313 0.1571 3. C 3.9351 3.4224 0.5127 4. H 0.9890 0.7768 0.2122 5. H 0.9890 0.7768 0.2122 6. C 3.9818 3.2416 0.7402 7. H 0.9929 0.7559 0.2370 8. H 0.9866 0.7522 0.2344 9. H 0.9866 0.7522 0.2344 10. H 0.9929 0.7559 0.2370 11. H 0.9866 0.7522 0.2344 12. H 0.9866 0.7522 0.2344 $NRTSTR STR ! Wgt = 90.65% BOND S 1 2 S 1 10 S 1 11 S 1 12 D 2 3 S 2 6 S 3 4 S 3 5 S 6 7 S 6 8 S 6 9 END END $END Maximum scratch memory used by NBO was 1964275 words (14.99 MB) Maximum scratch memory used by G09NBO was 37840 words (0.29 MB) Read Unf file /scratch/webmo-13362/352201/Gau-26627.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H8 isobutene NAtoms= 12 NBasis= 76 NBsUse= 76 ICharg= 0 Multip= 1 NE= 32 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= 12 LenBuf= 4000 N= 12 0 0 0 0 Recovered energy= -157.227287616 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C4H8\BESSELMAN\26-Mar-2019\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C4 H8 isobutene\\0,1\C\C,1,1.508874863\C,2,1.336538,1,122.1230001\H,3,1.0 87276425,2,121.7188346,1,180.,0\H,3,1.087276425,2,121.7188346,1,0.,0\C ,2,1.508874863,1,115.7539998,3,180.,0\H,6,1.094489922,2,111.9067619,1, 180.,0\H,6,1.09879988,2,111.0462428,1,-59.11539938,0\H,6,1.09879988,2, 111.0462428,1,59.11539938,0\H,1,1.094489922,2,111.9067619,3,0.,0\H,1,1 .09879988,2,111.0462428,3,120.8846006,0\H,1,1.09879988,2,111.0462428,3 ,-120.8846006,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-157.2272876\R MSD=4.181e-09\Dipole=-0.1683451,0.,-0.1056969\Quadrupole=0.4199961,-0. 9762096,0.5562134,0.,-0.1411787,0.\PG=C02V [C2(C1C1),SGV(C2H4),X(H4)]\ \@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 21.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 05:29:51 2019.