Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200934/Gau-12400.inp" -scrdir="/scratch/webmo-13362/200934/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12401. 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. 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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 22-Jan-2018 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; --------------- 2-methylpropane --------------- 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 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.53526 B2 1.53526 B3 1.09668 B4 1.09809 B5 1.09668 B6 1.53526 B7 1.09668 B8 1.09668 B9 1.09809 B10 1.10052 B11 1.09668 B12 1.09809 B13 1.09668 A1 111.10828 A2 111.3743 A3 110.83131 A4 111.3743 A5 111.10828 A6 111.3743 A7 111.3743 A8 110.83131 A9 107.77992 A10 111.3743 A11 110.83135 A12 111.3743 D1 178.08443 D2 -62.12557 D3 57.66445 D4 -124.25111 D5 -178.08443 D6 -57.66445 D7 62.12557 D8 117.87445 D9 -57.66445 D10 62.12555 D11 -178.08444 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 1.535258 3 6 0 1.432245 0.000000 2.088154 4 1 0 1.437543 0.034137 3.184285 5 1 0 1.969349 -0.907234 1.781145 6 1 0 2.001839 0.862882 1.722507 7 6 0 -0.806098 -1.183864 2.088154 8 1 0 -0.837296 -1.169029 3.184285 9 1 0 -1.839917 -1.169030 1.722507 10 1 0 -0.358491 -2.138433 1.781145 11 1 0 -0.489958 0.926369 1.871316 12 1 0 0.546241 0.862882 -0.399694 13 1 0 0.479837 -0.907233 -0.390502 14 1 0 -1.020676 0.034137 -0.399694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535258 0.000000 3 C 2.532136 1.535259 0.000000 4 H 3.493904 2.187918 1.096676 0.000000 5 H 2.806044 2.182171 1.098093 1.771384 0.000000 6 H 2.778301 2.187918 1.096677 1.772581 1.771385 7 C 2.532136 1.535259 2.532136 2.778300 2.806044 8 H 3.493904 2.187918 2.778300 2.573422 3.148745 9 H 2.778301 2.187918 3.493905 3.784990 3.818702 10 H 2.806044 2.182171 2.806044 3.148745 2.633380 11 H 2.144771 1.100524 2.144771 2.497043 3.068945 12 H 1.096677 2.187918 2.778301 3.784989 3.148746 13 H 1.098093 2.182171 2.806045 3.818701 2.633381 14 H 1.096677 2.187918 3.493905 4.346003 3.818702 6 7 8 9 10 6 H 0.000000 7 C 3.493905 0.000000 8 H 3.784990 1.096676 0.000000 9 H 4.346004 1.096677 1.772581 0.000000 10 H 3.818702 1.098093 1.771384 1.771385 0.000000 11 H 2.497044 2.144771 2.497043 2.497044 3.068945 12 H 2.573422 3.493905 4.346003 3.784990 3.818702 13 H 3.148746 2.806045 3.818701 3.148746 2.633381 14 H 3.784990 2.778301 3.784989 2.573422 3.148746 11 12 13 14 11 H 0.000000 12 H 2.497043 0.000000 13 H 3.068945 1.771384 0.000000 14 H 2.497043 1.772582 1.771384 0.000000 Stoichiometry C4H10 Framework group C3V[C3(CH),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.461929 -0.095857 2 6 0 0.000000 0.000000 0.372952 3 6 0 1.266068 -0.730965 -0.095857 4 1 0 1.286711 -1.766283 0.265236 5 1 0 1.316690 -0.760191 -1.192393 6 1 0 2.173001 -0.231183 0.265236 7 6 0 -1.266068 -0.730965 -0.095857 8 1 0 -1.286711 -1.766283 0.265236 9 1 0 -2.173001 -0.231183 0.265236 10 1 0 -1.316690 -0.760191 -1.192393 11 1 0 0.000000 0.000000 1.473476 12 1 0 0.886290 1.997466 0.265236 13 1 0 0.000000 1.520383 -1.192393 14 1 0 -0.886290 1.997466 0.265236 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7380676 7.7380676 4.4800731 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 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 **** 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 **** There are 49 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0785521149 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 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. NBasis= 80 RedAO= T EigKep= 5.38D-03 NBF= 49 31 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 49 31 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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=7933083. 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) = -158.458811404 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18493 -10.16854 -10.16854 -10.16852 -0.79483 Alpha occ. eigenvalues -- -0.67633 -0.67633 -0.55476 -0.45679 -0.42488 Alpha occ. eigenvalues -- -0.42488 -0.37864 -0.37864 -0.35893 -0.32240 Alpha occ. eigenvalues -- -0.32240 -0.31765 Alpha virt. eigenvalues -- 0.08601 0.13719 0.15436 0.15436 0.15857 Alpha virt. eigenvalues -- 0.15857 0.17605 0.19678 0.19678 0.22653 Alpha virt. eigenvalues -- 0.22762 0.26000 0.26000 0.51332 0.51332 Alpha virt. eigenvalues -- 0.52243 0.53923 0.53923 0.64103 0.71806 Alpha virt. eigenvalues -- 0.72224 0.72224 0.73935 0.73935 0.86936 Alpha virt. eigenvalues -- 0.87763 0.89688 0.89688 0.89924 0.91747 Alpha virt. eigenvalues -- 0.94043 0.94043 0.96702 0.98780 0.98780 Alpha virt. eigenvalues -- 1.01573 1.42753 1.42753 1.44744 1.44744 Alpha virt. eigenvalues -- 1.64946 1.73171 1.79343 1.79343 1.95129 Alpha virt. eigenvalues -- 1.95129 2.00963 2.08397 2.08397 2.13598 Alpha virt. eigenvalues -- 2.24084 2.24658 2.24658 2.27061 2.48401 Alpha virt. eigenvalues -- 2.50888 2.50888 2.70229 2.70229 4.14859 Alpha virt. eigenvalues -- 4.29042 4.29042 4.55719 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (E)--O (E)--O (A1)--O (A1)--O Eigenvalues -- -10.18493 -10.16854 -10.16854 -10.16852 -0.79483 1 1 C 1S 0.00627 0.00000 0.81077 0.57316 -0.09192 2 2S 0.00004 0.00000 0.04106 0.02854 0.17287 3 2PX 0.00000 -0.00015 0.00000 0.00000 0.00000 4 2PY -0.00001 0.00000 -0.00008 0.00010 -0.05362 5 2PZ -0.00004 0.00000 -0.00007 0.00002 0.01246 6 3S 0.00534 0.00000 -0.01459 -0.00858 0.13598 7 3PX 0.00000 0.00075 0.00000 0.00000 0.00000 8 3PY -0.00230 0.00000 0.00107 0.00000 -0.00789 9 3PZ 0.00064 0.00000 0.00018 -0.00037 0.00226 10 4XX -0.00017 0.00000 -0.00735 -0.00532 -0.00161 11 4YY -0.00041 0.00000 -0.00747 -0.00534 0.00542 12 4ZZ -0.00017 0.00000 -0.00734 -0.00537 -0.00129 13 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 15 4YZ 0.00015 0.00000 0.00005 0.00003 -0.00221 16 2 C 1S 0.99314 0.00000 0.00000 -0.01122 -0.14485 17 2S 0.05021 0.00000 0.00000 -0.00071 0.27530 18 2PX 0.00000 -0.00011 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00011 0.00000 0.00000 20 2PZ -0.00011 0.00000 0.00000 0.00006 -0.02404 21 3S -0.02267 0.00000 0.00000 0.00558 0.21169 22 3PX 0.00000 0.00246 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00246 0.00000 0.00000 24 3PZ 0.00137 0.00000 0.00000 -0.00032 -0.00259 25 4XX -0.00869 0.00000 0.00012 -0.00033 -0.00087 26 4YY -0.00869 0.00000 -0.00012 -0.00033 -0.00087 27 4ZZ -0.00853 0.00000 0.00000 -0.00008 -0.00260 28 4XY 0.00000 0.00014 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00011 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00011 0.00000 0.00000 31 3 C 1S 0.00627 0.70215 -0.40539 0.57316 -0.09192 32 2S 0.00004 0.03556 -0.02053 0.02854 0.17287 33 2PX -0.00001 -0.00010 -0.00003 0.00008 -0.04644 34 2PY 0.00000 -0.00003 -0.00014 -0.00005 0.02681 35 2PZ -0.00004 -0.00006 0.00004 0.00002 0.01246 36 3S 0.00534 -0.01263 0.00729 -0.00858 0.13598 37 3PX -0.00199 0.00099 -0.00014 0.00000 -0.00683 38 3PY 0.00115 -0.00014 0.00083 0.00000 0.00394 39 3PZ 0.00064 0.00016 -0.00009 -0.00037 0.00226 40 4XX -0.00035 -0.00646 0.00370 -0.00534 0.00366 41 4YY -0.00023 -0.00638 0.00371 -0.00533 0.00015 42 4ZZ -0.00017 -0.00636 0.00367 -0.00537 -0.00129 43 4XY 0.00012 0.00004 -0.00005 0.00001 -0.00351 44 4XZ 0.00013 0.00003 -0.00004 0.00003 -0.00192 45 4YZ -0.00008 -0.00004 -0.00002 -0.00002 0.00111 46 4 H 1S -0.00017 0.00001 0.00005 -0.00007 0.04709 47 2S -0.00013 0.00210 -0.00061 0.00158 0.00829 48 5 H 1S -0.00020 0.00005 -0.00003 -0.00011 0.04943 49 2S -0.00001 0.00225 -0.00130 0.00125 0.01003 50 6 H 1S -0.00017 -0.00004 -0.00003 -0.00007 0.04709 51 2S -0.00013 0.00158 -0.00151 0.00158 0.00829 52 7 C 1S 0.00627 -0.70215 -0.40539 0.57316 -0.09192 53 2S 0.00004 -0.03556 -0.02053 0.02854 0.17287 54 2PX 0.00001 -0.00010 0.00003 -0.00008 0.04644 55 2PY 0.00000 0.00003 -0.00014 -0.00005 0.02681 56 2PZ -0.00004 0.00006 0.00004 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H 1S -0.00637 -0.00043 -0.00657 0.21215 80 2S -0.01736 -0.00652 -0.01831 0.11043 0.14842 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.67808 3 2PX 0.71350 4 2PY 0.69644 5 2PZ 0.70855 6 3S 0.63553 7 3PX 0.34886 8 3PY 0.29000 9 3PZ 0.34505 10 4XX 0.00514 11 4YY -0.00260 12 4ZZ 0.00700 13 4XY 0.01041 14 4XZ 0.00311 15 4YZ 0.00435 16 2 C 1S 1.99229 17 2S 0.68188 18 2PX 0.68433 19 2PY 0.68433 20 2PZ 0.70834 21 3S 0.55710 22 3PX 0.22292 23 3PY 0.22292 24 3PZ 0.28411 25 4XX -0.00314 26 4YY -0.00314 27 4ZZ 0.00867 28 4XY 0.01048 29 4XZ 0.00495 30 4YZ 0.00495 31 3 C 1S 1.99190 32 2S 0.67808 33 2PX 0.70071 34 2PY 0.70924 35 2PZ 0.70855 36 3S 0.63553 37 3PX 0.30472 38 3PY 0.33415 39 3PZ 0.34505 40 4XX 0.00119 41 4YY 0.00506 42 4ZZ 0.00700 43 4XY 0.00671 44 4XZ 0.00404 45 4YZ 0.00342 46 4 H 1S 0.52737 47 2S 0.33393 48 5 H 1S 0.52644 49 2S 0.33624 50 6 H 1S 0.52737 51 2S 0.33393 52 7 C 1S 1.99190 53 2S 0.67808 54 2PX 0.70071 55 2PY 0.70924 56 2PZ 0.70855 57 3S 0.63553 58 3PX 0.30472 59 3PY 0.33415 60 3PZ 0.34505 61 4XX 0.00119 62 4YY 0.00506 63 4ZZ 0.00700 64 4XY 0.00671 65 4XZ 0.00404 66 4YZ 0.00342 67 8 H 1S 0.52737 68 2S 0.33393 69 9 H 1S 0.52737 70 2S 0.33393 71 10 H 1S 0.52644 72 2S 0.33624 73 11 H 1S 0.53493 74 2S 0.34219 75 12 H 1S 0.52737 76 2S 0.33393 77 13 H 1S 0.52644 78 2S 0.33624 79 14 H 1S 0.52737 80 2S 0.33393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098596 0.388150 -0.054224 0.005219 -0.005667 -0.003703 2 C 0.388150 4.795447 0.388150 -0.029780 -0.034629 -0.029780 3 C -0.054224 0.388150 5.098596 0.370454 0.371977 0.370454 4 H 0.005219 -0.029780 0.370454 0.581428 -0.031825 -0.030519 5 H -0.005667 -0.034629 0.371977 -0.031825 0.584900 -0.031825 6 H -0.003703 -0.029780 0.370454 -0.030519 -0.031825 0.581428 7 C -0.054224 0.388150 -0.054224 -0.003703 -0.005667 0.005219 8 H 0.005219 -0.029780 -0.003703 0.004015 -0.000241 -0.000045 9 H -0.003703 -0.029780 0.005219 -0.000045 -0.000043 -0.000187 10 H -0.005667 -0.034629 -0.005667 -0.000241 0.005033 -0.000043 11 H -0.047543 0.383665 -0.047543 -0.003428 0.005920 -0.003428 12 H 0.370454 -0.029780 -0.003703 -0.000045 -0.000241 0.004015 13 H 0.371977 -0.034629 -0.005667 -0.000043 0.005033 -0.000241 14 H 0.370454 -0.029780 0.005219 -0.000187 -0.000043 -0.000045 7 8 9 10 11 12 1 C -0.054224 0.005219 -0.003703 -0.005667 -0.047543 0.370454 2 C 0.388150 -0.029780 -0.029780 -0.034629 0.383665 -0.029780 3 C -0.054224 -0.003703 0.005219 -0.005667 -0.047543 -0.003703 4 H -0.003703 0.004015 -0.000045 -0.000241 -0.003428 -0.000045 5 H -0.005667 -0.000241 -0.000043 0.005033 0.005920 -0.000241 6 H 0.005219 -0.000045 -0.000187 -0.000043 -0.003428 0.004015 7 C 5.098596 0.370454 0.370454 0.371977 -0.047543 0.005219 8 H 0.370454 0.581428 -0.030519 -0.031825 -0.003428 -0.000187 9 H 0.370454 -0.030519 0.581428 -0.031825 -0.003428 -0.000045 10 H 0.371977 -0.031825 -0.031825 0.584900 0.005920 -0.000043 11 H -0.047543 -0.003428 -0.003428 0.005920 0.638896 -0.003428 12 H 0.005219 -0.000187 -0.000045 -0.000043 -0.003428 0.581428 13 H -0.005667 -0.000043 -0.000241 0.005033 0.005920 -0.031825 14 H -0.003703 -0.000045 0.004015 -0.000241 -0.003428 -0.030519 13 14 1 C 0.371977 0.370454 2 C -0.034629 -0.029780 3 C -0.005667 0.005219 4 H -0.000043 -0.000187 5 H 0.005033 -0.000043 6 H -0.000241 -0.000045 7 C -0.005667 -0.003703 8 H -0.000043 -0.000045 9 H -0.000241 0.004015 10 H 0.005033 -0.000241 11 H 0.005920 -0.003428 12 H -0.031825 -0.030519 13 H 0.584900 -0.031825 14 H -0.031825 0.581428 Mulliken charges: 1 1 C -0.435340 2 C -0.060995 3 C -0.435340 4 H 0.138699 5 H 0.137315 6 H 0.138699 7 C -0.435340 8 H 0.138699 9 H 0.138699 10 H 0.137315 11 H 0.122876 12 H 0.138699 13 H 0.137315 14 H 0.138699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020627 2 C 0.061880 3 C -0.020627 7 C -0.020627 Electronic spatial extent (au): = 355.6418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0853 Tot= 0.0853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4623 YY= -28.4623 ZZ= -27.9674 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1650 YY= -0.1650 ZZ= 0.3299 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6554 ZZZ= -0.8526 XYY= 0.0000 XXY= 1.6554 XXZ= 1.0942 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0942 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.6960 YYYY= -212.6960 ZZZZ= -63.2436 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.7418 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.8987 XXZZ= -46.8830 YYZZ= -46.8830 XXYZ= 0.7418 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.340785521149D+02 E-N=-6.335188275230D+02 KE= 1.568060344281D+02 Symmetry A' KE= 1.137244086287D+02 Symmetry A" KE= 4.308162579937D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.184929 15.888512 2 (E)--O -10.168537 15.883168 3 (E)--O -10.168537 15.883168 4 (A1)--O -10.168523 15.881072 5 (A1)--O -0.794832 1.316226 6 (E)--O -0.676332 1.330420 7 (E)--O -0.676332 1.330420 8 (A1)--O -0.554761 1.267722 9 (A1)--O -0.456794 0.921890 10 (E)--O -0.424885 0.971108 11 (E)--O -0.424885 0.971108 12 (E)--O -0.378637 1.008127 13 (E)--O -0.378637 1.008127 14 (A2)--O -0.358931 1.064778 15 (E)--O -0.322395 1.283212 16 (E)--O -0.322395 1.283212 17 (A1)--O -0.317654 1.110747 18 (A1)--V 0.086013 0.870122 19 (A1)--V 0.137188 0.875737 20 (E)--V 0.154362 0.894631 21 (E)--V 0.154362 0.894631 22 (E)--V 0.158568 1.110437 23 (E)--V 0.158568 1.110437 24 (A1)--V 0.176050 1.050336 25 (E)--V 0.196779 0.954902 26 (E)--V 0.196779 0.954902 27 (A2)--V 0.226532 1.039588 28 (A1)--V 0.227617 1.480616 29 (E)--V 0.259997 1.319591 30 (E)--V 0.259997 1.319591 31 (E)--V 0.513316 1.756714 32 (E)--V 0.513316 1.756714 33 (A1)--V 0.522427 1.778161 34 (E)--V 0.539233 1.648430 35 (E)--V 0.539233 1.648430 36 (A1)--V 0.641029 2.570439 37 (A1)--V 0.718063 2.309311 38 (E)--V 0.722242 2.607094 39 (E)--V 0.722242 2.607094 40 (E)--V 0.739346 1.975939 41 (E)--V 0.739346 1.975939 42 (A2)--V 0.869359 2.563951 43 (A1)--V 0.877630 2.645384 44 (E)--V 0.896881 2.451370 45 (E)--V 0.896881 2.451370 46 (A2)--V 0.899241 1.965157 47 (A1)--V 0.917472 2.660093 48 (E)--V 0.940429 2.617299 49 (E)--V 0.940429 2.617299 50 (A1)--V 0.967019 2.501426 51 (E)--V 0.987798 2.717269 52 (E)--V 0.987798 2.717269 53 (A1)--V 1.015725 1.988675 54 (E)--V 1.427528 2.500371 55 (E)--V 1.427528 2.500371 56 (E)--V 1.447435 2.505614 57 (E)--V 1.447435 2.505614 58 (A1)--V 1.649457 2.626712 59 (A2)--V 1.731708 2.902616 60 (E)--V 1.793434 3.079986 61 (E)--V 1.793434 3.079986 62 (E)--V 1.951291 3.248846 63 (E)--V 1.951291 3.248846 64 (A1)--V 2.009627 3.286525 65 (E)--V 2.083974 3.337845 66 (E)--V 2.083974 3.337845 67 (A1)--V 2.135982 3.524904 68 (A1)--V 2.240844 3.575568 69 (E)--V 2.246582 3.604713 70 (E)--V 2.246582 3.604713 71 (A2)--V 2.270606 3.621808 72 (A1)--V 2.484006 4.053539 73 (E)--V 2.508884 3.850031 74 (E)--V 2.508884 3.850031 75 (E)--V 2.702293 4.293214 76 (E)--V 2.702293 4.293214 77 (A1)--V 4.148594 10.171114 78 (E)--V 4.290422 10.286668 79 (E)--V 4.290422 10.286668 80 (A1)--V 4.557192 10.440456 Total kinetic energy from orbitals= 1.568060344281D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 2-methylpropane Storage needed: 19882 in NPA, 26051 in NBO ( 33553312 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.03690 2 C 1 S Val( 2S) 1.09881 -0.24444 3 C 1 S Ryd( 3S) 0.00049 1.30720 4 C 1 S Ryd( 4S) 0.00002 4.21098 5 C 1 px Val( 2p) 1.24111 -0.07151 6 C 1 px Ryd( 3p) 0.00218 0.72936 7 C 1 py Val( 2p) 1.10257 -0.06229 8 C 1 py Ryd( 3p) 0.00138 0.59373 9 C 1 pz Val( 2p) 1.22336 -0.07087 10 C 1 pz Ryd( 3p) 0.00127 0.65642 11 C 1 dxy Ryd( 3d) 0.00102 2.09735 12 C 1 dxz Ryd( 3d) 0.00033 1.94374 13 C 1 dyz Ryd( 3d) 0.00037 1.97034 14 C 1 dx2y2 Ryd( 3d) 0.00049 2.10839 15 C 1 dz2 Ryd( 3d) 0.00115 2.21254 16 C 2 S Cor( 1S) 1.99926 -10.04746 17 C 2 S Val( 2S) 0.97722 -0.21260 18 C 2 S Ryd( 3S) 0.00075 1.46542 19 C 2 S Ryd( 4S) 0.00002 4.35143 20 C 2 px Val( 2p) 1.03557 -0.06117 21 C 2 px Ryd( 3p) 0.00167 0.68557 22 C 2 py Val( 2p) 1.03557 -0.06117 23 C 2 py Ryd( 3p) 0.00167 0.68557 24 C 2 pz Val( 2p) 1.19364 -0.06664 25 C 2 pz Ryd( 3p) 0.00264 0.81068 26 C 2 dxy Ryd( 3d) 0.00076 2.19767 27 C 2 dxz Ryd( 3d) 0.00039 2.01731 28 C 2 dyz Ryd( 3d) 0.00039 2.01731 29 C 2 dx2y2 Ryd( 3d) 0.00076 2.19767 30 C 2 dz2 Ryd( 3d) 0.00138 2.25535 31 C 3 S Cor( 1S) 1.99942 -10.03690 32 C 3 S Val( 2S) 1.09881 -0.24444 33 C 3 S Ryd( 3S) 0.00049 1.30720 34 C 3 S Ryd( 4S) 0.00002 4.21098 35 C 3 px Val( 2p) 1.13721 -0.06459 36 C 3 px Ryd( 3p) 0.00158 0.62764 37 C 3 py Val( 2p) 1.20648 -0.06920 38 C 3 py Ryd( 3p) 0.00198 0.69546 39 C 3 pz Val( 2p) 1.22336 -0.07087 40 C 3 pz Ryd( 3p) 0.00127 0.65642 41 C 3 dxy Ryd( 3d) 0.00062 2.10563 42 C 3 dxz Ryd( 3d) 0.00036 1.96369 43 C 3 dyz Ryd( 3d) 0.00034 1.95039 44 C 3 dx2y2 Ryd( 3d) 0.00089 2.10011 45 C 3 dz2 Ryd( 3d) 0.00115 2.21254 46 H 4 S Val( 1S) 0.77036 0.09379 47 H 4 S Ryd( 2S) 0.00090 0.66299 48 H 5 S Val( 1S) 0.77634 0.08834 49 H 5 S Ryd( 2S) 0.00129 0.67109 50 H 6 S Val( 1S) 0.77036 0.09379 51 H 6 S Ryd( 2S) 0.00090 0.66299 52 C 7 S Cor( 1S) 1.99942 -10.03690 53 C 7 S Val( 2S) 1.09881 -0.24444 54 C 7 S Ryd( 3S) 0.00049 1.30720 55 C 7 S Ryd( 4S) 0.00002 4.21098 56 C 7 px Val( 2p) 1.13721 -0.06459 57 C 7 px Ryd( 3p) 0.00158 0.62764 58 C 7 py Val( 2p) 1.20648 -0.06920 59 C 7 py Ryd( 3p) 0.00198 0.69546 60 C 7 pz Val( 2p) 1.22336 -0.07087 61 C 7 pz Ryd( 3p) 0.00127 0.65642 62 C 7 dxy Ryd( 3d) 0.00062 2.10563 63 C 7 dxz Ryd( 3d) 0.00036 1.96369 64 C 7 dyz Ryd( 3d) 0.00034 1.95039 65 C 7 dx2y2 Ryd( 3d) 0.00089 2.10011 66 C 7 dz2 Ryd( 3d) 0.00115 2.21254 67 H 8 S Val( 1S) 0.77036 0.09379 68 H 8 S Ryd( 2S) 0.00090 0.66299 69 H 9 S Val( 1S) 0.77036 0.09379 70 H 9 S Ryd( 2S) 0.00090 0.66299 71 H 10 S Val( 1S) 0.77634 0.08834 72 H 10 S Ryd( 2S) 0.00129 0.67109 73 H 11 S Val( 1S) 0.76378 0.10248 74 H 11 S Ryd( 2S) 0.00211 0.66441 75 H 12 S Val( 1S) 0.77036 0.09379 76 H 12 S Ryd( 2S) 0.00090 0.66299 77 H 13 S Val( 1S) 0.77634 0.08834 78 H 13 S Ryd( 2S) 0.00129 0.67109 79 H 14 S Val( 1S) 0.77036 0.09379 80 H 14 S Ryd( 2S) 0.00090 0.66299 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.67397 1.99942 4.66585 0.00870 6.67397 C 2 -0.25169 1.99926 4.24201 0.01041 6.25169 C 3 -0.67397 1.99942 4.66585 0.00870 6.67397 H 4 0.22873 0.00000 0.77036 0.00090 0.77127 H 5 0.22236 0.00000 0.77634 0.00129 0.77764 H 6 0.22873 0.00000 0.77036 0.00090 0.77127 C 7 -0.67397 1.99942 4.66585 0.00870 6.67397 H 8 0.22873 0.00000 0.77036 0.00090 0.77127 H 9 0.22873 0.00000 0.77036 0.00090 0.77127 H 10 0.22236 0.00000 0.77634 0.00129 0.77764 H 11 0.23411 0.00000 0.76378 0.00211 0.76589 H 12 0.22873 0.00000 0.77036 0.00090 0.77127 H 13 0.22236 0.00000 0.77634 0.00129 0.77764 H 14 0.22873 0.00000 0.77036 0.00090 0.77127 ======================================================================= * Total * 0.00000 7.99754 25.95456 0.04791 34.00000 Natural Population -------------------------------------------------------- Core 7.99754 ( 99.9692% of 8) Valence 25.95456 ( 99.8252% of 26) Natural Minimal Basis 33.95209 ( 99.8591% of 34) Natural Rydberg Basis 0.04791 ( 0.1409% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.57) C 2 [core]2S( 0.98)2p( 3.26)3p( 0.01) C 3 [core]2S( 1.10)2p( 3.57) H 4 1S( 0.77) H 5 1S( 0.78) H 6 1S( 0.77) C 7 [core]2S( 1.10)2p( 3.57) H 8 1S( 0.77) H 9 1S( 0.77) H 10 1S( 0.78) H 11 1S( 0.76) H 12 1S( 0.77) H 13 1S( 0.78) H 14 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.83840 0.16160 4 13 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99754 ( 99.969% of 8) Valence Lewis 25.84086 ( 99.388% of 26) ================== ============================ Total Lewis 33.83840 ( 99.525% of 34) ----------------------------------------------------- Valence non-Lewis 0.12790 ( 0.376% of 34) Rydberg non-Lewis 0.03370 ( 0.099% of 34) ================== ============================ Total non-Lewis 0.16160 ( 0.475% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98467) BD ( 1) C 1 - C 2 ( 49.69%) 0.7049* C 1 s( 28.78%)p 2.47( 71.18%)d 0.00( 0.04%) 0.0004 0.5365 -0.0056 0.0029 0.0000 0.0000 -0.8026 0.0005 0.2598 0.0097 0.0000 0.0000 -0.0094 -0.0152 -0.0070 ( 50.31%) 0.7093* C 2 s( 26.01%)p 2.84( 73.95%)d 0.00( 0.04%) 0.0001 0.5099 -0.0064 0.0005 0.0000 0.0000 0.8162 0.0085 -0.2703 0.0113 0.0000 0.0000 -0.0109 -0.0162 -0.0069 2. (1.99051) BD ( 1) C 1 - H 12 ( 61.48%) 0.7841* C 1 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 0.4884 0.0002 -0.0008 0.7068 -0.0081 0.4203 0.0112 0.2906 -0.0059 0.0175 0.0113 0.0074 0.0094 -0.0084 ( 38.52%) 0.6206* H 12 s(100.00%) 1.0000 0.0006 3. (1.99098) BD ( 1) C 1 - H 13 ( 61.28%) 0.7828* C 1 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.07%) 0.0000 -0.4845 -0.0032 0.0009 0.0000 0.0000 -0.0410 -0.0175 0.8733 -0.0001 0.0000 0.0000 0.0025 -0.0003 -0.0254 ( 38.72%) 0.6222* H 13 s(100.00%) -1.0000 -0.0017 4. (1.99051) BD ( 1) C 1 - H 14 ( 61.48%) 0.7841* C 1 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 -0.4884 -0.0002 0.0008 0.7068 -0.0081 -0.4203 -0.0112 -0.2906 0.0059 0.0175 0.0113 -0.0074 -0.0094 0.0084 ( 38.52%) 0.6206* H 14 s(100.00%) -1.0000 -0.0006 5. (1.98467) BD ( 1) C 2 - C 3 ( 50.31%) 0.7093* C 2 s( 26.01%)p 2.84( 73.95%)d 0.00( 0.04%) 0.0001 0.5099 -0.0064 0.0005 0.7069 0.0074 -0.4081 -0.0043 -0.2703 0.0113 -0.0140 -0.0094 0.0054 0.0081 -0.0069 ( 49.69%) 0.7049* C 3 s( 28.78%)p 2.47( 71.18%)d 0.00( 0.04%) 0.0004 0.5365 -0.0056 0.0029 -0.6951 0.0004 0.4013 -0.0003 0.2598 0.0097 -0.0132 -0.0082 0.0047 0.0076 -0.0070 6. (1.98467) BD ( 1) C 2 - C 7 ( 50.31%) 0.7093* C 2 s( 26.01%)p 2.84( 73.95%)d 0.00( 0.04%) 0.0001 0.5099 -0.0064 0.0005 -0.7069 -0.0074 -0.4081 -0.0043 -0.2703 0.0113 0.0140 0.0094 0.0054 0.0081 -0.0069 ( 49.69%) 0.7049* C 7 s( 28.78%)p 2.47( 71.18%)d 0.00( 0.04%) 0.0004 0.5365 -0.0056 0.0029 0.6951 -0.0004 0.4013 -0.0003 0.2598 0.0097 0.0132 0.0082 0.0047 0.0076 -0.0070 7. (1.97087) BD ( 1) C 2 - H 11 ( 61.87%) 0.7866* C 2 s( 22.01%)p 3.54( 77.92%)d 0.00( 0.07%) -0.0002 0.4688 0.0165 -0.0012 0.0000 0.0000 0.0000 0.0000 0.8826 -0.0153 0.0000 0.0000 0.0000 0.0000 0.0272 ( 38.13%) 0.6175* H 11 s(100.00%) 1.0000 0.0036 8. (1.99051) BD ( 1) C 3 - H 4 ( 61.48%) 0.7841* C 3 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 -0.4884 -0.0002 0.0008 -0.0106 -0.0138 0.8222 -0.0014 -0.2906 0.0059 0.0006 -0.0007 0.0135 0.0199 0.0084 ( 38.52%) 0.6206* H 4 s(100.00%) -1.0000 -0.0006 9. (1.99098) BD ( 1) C 3 - H 5 ( 61.28%) 0.7828* C 3 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.07%) 0.0000 -0.4845 -0.0032 0.0009 -0.0355 -0.0152 0.0205 0.0088 0.8733 -0.0001 -0.0003 0.0021 -0.0012 0.0002 -0.0254 ( 38.72%) 0.6222* H 5 s(100.00%) -1.0000 -0.0017 10. (1.99051) BD ( 1) C 3 - H 6 ( 61.48%) 0.7841* C 3 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 0.4884 0.0002 -0.0008 0.7173 0.0056 0.4019 -0.0126 0.2906 -0.0059 0.0169 0.0121 0.0061 0.0104 -0.0084 ( 38.52%) 0.6206* H 6 s(100.00%) 1.0000 0.0006 11. (1.99051) BD ( 1) C 7 - H 8 ( 61.48%) 0.7841* C 7 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 -0.4884 -0.0002 0.0008 0.0106 0.0138 0.8222 -0.0014 -0.2906 0.0059 -0.0006 0.0007 0.0135 0.0199 0.0084 ( 38.52%) 0.6206* H 8 s(100.00%) -1.0000 -0.0006 12. (1.99051) BD ( 1) C 7 - H 9 ( 61.48%) 0.7841* C 7 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 -0.4884 -0.0002 0.0008 0.7173 0.0056 -0.4019 0.0126 -0.2906 0.0059 0.0169 0.0121 -0.0061 -0.0104 0.0084 ( 38.52%) 0.6206* H 9 s(100.00%) -1.0000 -0.0006 13. (1.99098) BD ( 1) C 7 - H 10 ( 61.28%) 0.7828* C 7 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.07%) 0.0000 -0.4845 -0.0032 0.0009 0.0355 0.0152 0.0205 0.0088 0.8733 -0.0001 0.0003 -0.0021 -0.0012 0.0002 -0.0254 ( 38.72%) 0.6222* H 10 s(100.00%) -1.0000 -0.0017 14. (1.99943) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99926) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99943) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.00236) RY*( 1) C 1 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 0.0000 0.0000 0.0000 0.0000 0.0193 0.9342 0.0000 0.0000 0.0000 0.0000 -0.3560 0.0165 0.0000 0.0000 0.0000 19. (0.00196) RY*( 2) C 1 s( 8.07%)p 9.78( 78.89%)d 1.62( 13.05%) 0.0000 -0.0097 0.2839 0.0013 0.0000 0.0000 0.0052 0.5343 0.0151 0.7093 0.0000 0.0000 -0.2425 0.0338 0.2656 20. (0.00049) RY*( 3) C 1 s( 50.49%)p 0.79( 40.07%)d 0.19( 9.44%) 0.0000 -0.0079 0.7105 0.0075 0.0000 0.0000 -0.0144 0.4356 -0.0010 -0.4591 0.0000 0.0000 0.1892 -0.0879 -0.2256 21. (0.00014) RY*( 4) C 1 s( 36.44%)p 1.64( 59.72%)d 0.11( 3.84%) 0.0000 0.0141 0.5730 0.1894 0.0000 0.0000 0.0076 -0.6739 -0.0081 0.3781 0.0000 0.0000 0.1299 -0.0156 -0.1458 22. (0.00002) RY*( 5) C 1 s( 1.83%)p 0.83( 1.52%)d52.72( 96.65%) 23. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 12.74%)d 6.85( 87.26%) 24. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 25. (0.00001) RY*( 8) C 1 s( 3.27%)p 2.74( 8.95%)d26.88( 87.78%) 26. (0.00000) RY*( 9) C 1 s( 96.95%)p 0.02( 2.03%)d 0.01( 1.02%) 27. (0.00000) RY*(10) C 1 s( 2.99%)p 2.99( 8.93%)d29.47( 88.09%) 28. (0.00273) RY*( 1) C 2 s( 6.22%)p12.64( 78.69%)d 2.42( 15.08%) 0.0000 0.0086 0.2481 0.0247 0.0000 0.0000 0.0000 0.0000 -0.0365 -0.8863 0.0000 0.0000 0.0000 0.0000 0.3884 29. (0.00166) RY*( 2) C 2 s( 0.00%)p 1.00( 92.42%)d 0.08( 7.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.9614 0.0000 0.0000 0.0000 0.0000 0.1082 0.2531 0.0000 30. (0.00166) RY*( 3) C 2 s( 0.00%)p 1.00( 92.42%)d 0.08( 7.58%) 0.0000 0.0000 0.0000 0.0000 -0.0036 0.9614 0.0000 0.0000 0.0000 0.0000 0.2531 0.1082 0.0000 0.0000 0.0000 31. (0.00037) RY*( 4) C 2 s( 0.00%)p 1.00( 3.07%)d31.57( 96.93%) 0.0000 0.0000 0.0000 0.0000 0.0127 -0.1748 0.0000 0.0000 0.0000 0.0000 0.8650 -0.4701 0.0000 0.0000 0.0000 32. (0.00037) RY*( 5) C 2 s( 0.00%)p 1.00( 3.07%)d31.57( 96.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0127 -0.1748 0.0000 0.0000 0.0000 0.0000 -0.4701 0.8650 0.0000 33. (0.00017) RY*( 6) C 2 s( 92.29%)p 0.08( 7.69%)d 0.00( 0.02%) 0.0000 -0.0009 0.9566 0.0886 0.0000 0.0000 0.0000 0.0000 -0.0129 0.2771 0.0000 0.0000 0.0000 0.0000 0.0144 34. (0.00015) RY*( 7) C 2 s( 0.00%)p 1.00( 4.56%)d20.91( 95.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 -0.2124 0.0000 0.0000 0.0000 0.0000 0.8758 0.4327 0.0000 35. (0.00015) RY*( 8) C 2 s( 0.00%)p 1.00( 4.56%)d20.91( 95.44%) 0.0000 0.0000 0.0000 0.0000 0.0225 -0.2124 0.0000 0.0000 0.0000 0.0000 0.4327 0.8758 0.0000 0.0000 0.0000 36. (0.00004) RY*( 9) C 2 s( 39.32%)p 0.21( 8.41%)d 1.33( 52.28%) 37. (0.00000) RY*(10) C 2 s( 62.15%)p 0.09( 5.32%)d 0.52( 32.53%) 38. (0.00236) RY*( 1) C 3 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 0.0000 0.0000 0.0000 0.0000 0.0096 0.4671 0.0167 0.8090 0.0000 0.0000 -0.1780 0.0083 0.0143 -0.3083 0.0000 39. (0.00196) RY*( 2) C 3 s( 8.07%)p 9.78( 78.89%)d 1.62( 13.05%) 0.0000 -0.0097 0.2839 0.0013 0.0045 0.4627 -0.0026 -0.2672 0.0151 0.7093 0.0292 -0.2100 0.1212 -0.0169 0.2656 40. (0.00049) RY*( 3) C 3 s( 50.49%)p 0.79( 40.07%)d 0.19( 9.44%) 0.0000 -0.0079 0.7105 0.0075 -0.0125 0.3772 0.0072 -0.2178 -0.0010 -0.4591 -0.0761 0.1638 -0.0946 0.0440 -0.2256 41. (0.00014) RY*( 4) C 3 s( 36.44%)p 1.64( 59.72%)d 0.11( 3.84%) 0.0000 0.0141 0.5730 0.1894 0.0066 -0.5836 -0.0038 0.3370 -0.0081 0.3781 -0.0135 0.1125 -0.0650 0.0078 -0.1458 42. (0.00002) RY*( 5) C 3 s( 1.88%)p 2.79( 5.26%)d49.27( 92.86%) 43. (0.00001) RY*( 6) C 3 s( 0.31%)p30.63( 9.40%)d99.99( 90.29%) 44. (0.00001) RY*( 7) C 3 s( 2.20%)p 2.96( 6.52%)d41.41( 91.28%) 45. (0.00001) RY*( 8) C 3 s( 0.59%)p 3.10( 1.83%)d99.99( 97.58%) 46. (0.00000) RY*( 9) C 3 s( 96.80%)p 0.02( 1.98%)d 0.01( 1.22%) 47. (0.00000) RY*(10) C 3 s( 3.25%)p 2.84( 9.22%)d26.90( 87.52%) 48. (0.00090) RY*( 1) H 4 s(100.00%) -0.0006 1.0000 49. (0.00130) RY*( 1) H 5 s(100.00%) -0.0017 1.0000 50. (0.00090) RY*( 1) H 6 s(100.00%) -0.0006 1.0000 51. (0.00236) RY*( 1) C 7 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 0.0000 0.0000 0.0000 0.0000 -0.0096 -0.4671 0.0167 0.8090 0.0000 0.0000 0.1780 -0.0083 0.0143 -0.3083 0.0000 52. (0.00196) RY*( 2) C 7 s( 8.07%)p 9.78( 78.89%)d 1.62( 13.05%) 0.0000 -0.0097 0.2839 0.0013 -0.0045 -0.4627 -0.0026 -0.2672 0.0151 0.7093 -0.0292 0.2100 0.1212 -0.0169 0.2656 53. (0.00049) RY*( 3) C 7 s( 50.49%)p 0.79( 40.07%)d 0.19( 9.44%) 0.0000 -0.0079 0.7105 0.0075 0.0125 -0.3772 0.0072 -0.2178 -0.0010 -0.4591 0.0761 -0.1638 -0.0946 0.0440 -0.2256 54. (0.00014) RY*( 4) C 7 s( 36.44%)p 1.64( 59.72%)d 0.11( 3.84%) 0.0000 0.0141 0.5730 0.1894 -0.0066 0.5836 -0.0038 0.3370 -0.0081 0.3781 0.0135 -0.1125 -0.0650 0.0078 -0.1458 55. (0.00002) RY*( 5) C 7 s( 1.88%)p 2.79( 5.26%)d49.27( 92.86%) 56. (0.00001) RY*( 6) C 7 s( 0.31%)p30.63( 9.40%)d99.99( 90.29%) 57. (0.00001) RY*( 7) C 7 s( 2.20%)p 2.96( 6.52%)d41.41( 91.28%) 58. (0.00001) RY*( 8) C 7 s( 0.59%)p 3.10( 1.83%)d99.99( 97.58%) 59. (0.00000) RY*( 9) C 7 s( 96.80%)p 0.02( 1.98%)d 0.01( 1.22%) 60. (0.00000) RY*(10) C 7 s( 3.25%)p 2.84( 9.22%)d26.90( 87.52%) 61. (0.00090) RY*( 1) H 8 s(100.00%) -0.0006 1.0000 62. (0.00090) RY*( 1) H 9 s(100.00%) -0.0006 1.0000 63. (0.00130) RY*( 1) H 10 s(100.00%) -0.0017 1.0000 64. (0.00212) RY*( 1) H 11 s(100.00%) -0.0036 1.0000 65. (0.00090) RY*( 1) H 12 s(100.00%) -0.0006 1.0000 66. (0.00130) RY*( 1) H 13 s(100.00%) -0.0017 1.0000 67. (0.00090) RY*( 1) H 14 s(100.00%) -0.0006 1.0000 68. (0.01532) BD*( 1) C 1 - C 2 ( 50.31%) 0.7093* C 1 s( 28.78%)p 2.47( 71.18%)d 0.00( 0.04%) 0.0004 0.5365 -0.0056 0.0029 0.0000 0.0000 -0.8026 0.0005 0.2598 0.0097 0.0000 0.0000 -0.0094 -0.0152 -0.0070 ( 49.69%) -0.7049* C 2 s( 26.01%)p 2.84( 73.95%)d 0.00( 0.04%) 0.0001 0.5099 -0.0064 0.0005 0.0000 0.0000 0.8162 0.0085 -0.2703 0.0113 0.0000 0.0000 -0.0109 -0.0162 -0.0069 69. (0.00588) BD*( 1) C 1 - H 12 ( 38.52%) 0.6206* C 1 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 -0.4884 -0.0002 0.0008 -0.7068 0.0081 -0.4203 -0.0112 -0.2906 0.0059 -0.0175 -0.0113 -0.0074 -0.0094 0.0084 ( 61.48%) -0.7841* H 12 s(100.00%) -1.0000 -0.0006 70. (0.00892) BD*( 1) C 1 - H 13 ( 38.72%) 0.6222* C 1 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.07%) 0.0000 0.4845 0.0032 -0.0009 0.0000 0.0000 0.0410 0.0175 -0.8733 0.0001 0.0000 0.0000 -0.0025 0.0003 0.0254 ( 61.28%) -0.7828* H 13 s(100.00%) 1.0000 0.0017 71. (0.00588) BD*( 1) C 1 - H 14 ( 38.52%) 0.6206* C 1 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 0.4884 0.0002 -0.0008 -0.7068 0.0081 0.4203 0.0112 0.2906 -0.0059 -0.0175 -0.0113 0.0074 0.0094 -0.0084 ( 61.48%) -0.7841* H 14 s(100.00%) 1.0000 0.0006 72. (0.01532) BD*( 1) C 2 - C 3 ( 49.69%) 0.7049* C 2 s( 26.01%)p 2.84( 73.95%)d 0.00( 0.04%) -0.0001 -0.5099 0.0064 -0.0005 -0.7069 -0.0074 0.4081 0.0043 0.2703 -0.0113 0.0140 0.0094 -0.0054 -0.0081 0.0069 ( 50.31%) -0.7093* C 3 s( 28.78%)p 2.47( 71.18%)d 0.00( 0.04%) -0.0004 -0.5365 0.0056 -0.0029 0.6951 -0.0004 -0.4013 0.0003 -0.2598 -0.0097 0.0132 0.0082 -0.0047 -0.0076 0.0070 73. (0.01532) BD*( 1) C 2 - C 7 ( 49.69%) 0.7049* C 2 s( 26.01%)p 2.84( 73.95%)d 0.00( 0.04%) -0.0001 -0.5099 0.0064 -0.0005 0.7069 0.0074 0.4081 0.0043 0.2703 -0.0113 -0.0140 -0.0094 -0.0054 -0.0081 0.0069 ( 50.31%) -0.7093* C 7 s( 28.78%)p 2.47( 71.18%)d 0.00( 0.04%) -0.0004 -0.5365 0.0056 -0.0029 -0.6951 0.0004 -0.4013 0.0003 -0.2598 -0.0097 -0.0132 -0.0082 -0.0047 -0.0076 0.0070 74. (0.01989) BD*( 1) C 2 - H 11 ( 38.13%) 0.6175* C 2 s( 22.01%)p 3.54( 77.92%)d 0.00( 0.07%) 0.0002 -0.4688 -0.0165 0.0012 0.0000 0.0000 0.0000 0.0000 -0.8826 0.0153 0.0000 0.0000 0.0000 0.0000 -0.0272 ( 61.87%) -0.7866* H 11 s(100.00%) -1.0000 -0.0036 75. (0.00588) BD*( 1) C 3 - H 4 ( 38.52%) 0.6206* C 3 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 0.4884 0.0002 -0.0008 0.0106 0.0138 -0.8222 0.0014 0.2906 -0.0059 -0.0006 0.0007 -0.0135 -0.0199 -0.0084 ( 61.48%) -0.7841* H 4 s(100.00%) 1.0000 0.0006 76. (0.00892) BD*( 1) C 3 - H 5 ( 38.72%) 0.6222* C 3 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.07%) 0.0000 0.4845 0.0032 -0.0009 0.0355 0.0152 -0.0205 -0.0088 -0.8733 0.0001 0.0003 -0.0021 0.0012 -0.0002 0.0254 ( 61.28%) -0.7828* H 5 s(100.00%) 1.0000 0.0017 77. (0.00588) BD*( 1) C 3 - H 6 ( 38.52%) 0.6206* C 3 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 -0.4884 -0.0002 0.0008 -0.7173 -0.0056 -0.4019 0.0126 -0.2906 0.0059 -0.0169 -0.0121 -0.0061 -0.0104 0.0084 ( 61.48%) -0.7841* H 6 s(100.00%) -1.0000 -0.0006 78. (0.00588) BD*( 1) C 7 - H 8 ( 38.52%) 0.6206* C 7 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 0.4884 0.0002 -0.0008 -0.0106 -0.0138 -0.8222 0.0014 0.2906 -0.0059 0.0006 -0.0007 -0.0135 -0.0199 -0.0084 ( 61.48%) -0.7841* H 8 s(100.00%) 1.0000 0.0006 79. (0.00588) BD*( 1) C 7 - H 9 ( 38.52%) 0.6206* C 7 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 0.4884 0.0002 -0.0008 -0.7173 -0.0056 0.4019 -0.0126 0.2906 -0.0059 -0.0169 -0.0121 0.0061 0.0104 -0.0084 ( 61.48%) -0.7841* H 9 s(100.00%) 1.0000 0.0006 80. (0.00892) BD*( 1) C 7 - H 10 ( 38.72%) 0.6222* C 7 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.07%) 0.0000 0.4845 0.0032 -0.0009 -0.0355 -0.0152 -0.0205 -0.0088 -0.8733 0.0001 -0.0003 0.0021 0.0012 -0.0002 0.0254 ( 61.28%) -0.7828* H 10 s(100.00%) 1.0000 0.0017 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 38. RY*( 1) C 3 0.69 1.51 0.029 1. BD ( 1) C 1 - C 2 / 51. RY*( 1) C 7 0.69 1.51 0.029 1. BD ( 1) C 1 - C 2 / 69. BD*( 1) C 1 - H 12 0.52 1.04 0.021 1. BD ( 1) C 1 - C 2 / 71. BD*( 1) C 1 - H 14 0.52 1.04 0.021 1. BD ( 1) C 1 - C 2 / 72. BD*( 1) C 2 - C 3 0.60 0.97 0.021 1. BD ( 1) C 1 - C 2 / 73. BD*( 1) C 2 - C 7 0.60 0.97 0.021 1. BD ( 1) C 1 - C 2 / 74. BD*( 1) C 2 - H 11 0.54 1.04 0.021 1. BD ( 1) C 1 - C 2 / 75. BD*( 1) C 3 - H 4 1.72 1.04 0.038 1. BD ( 1) C 1 - C 2 / 78. BD*( 1) C 7 - H 8 1.72 1.04 0.038 2. BD ( 1) C 1 - H 12 / 73. BD*( 1) C 2 - C 7 3.01 0.88 0.046 3. BD ( 1) C 1 - H 13 / 29. RY*( 2) C 2 0.66 1.31 0.026 3. BD ( 1) C 1 - H 13 / 74. BD*( 1) C 2 - H 11 2.51 0.95 0.044 4. BD ( 1) C 1 - H 14 / 72. BD*( 1) C 2 - C 3 3.01 0.88 0.046 5. BD ( 1) C 2 - C 3 / 18. RY*( 1) C 1 0.69 1.51 0.029 5. BD ( 1) C 2 - C 3 / 51. RY*( 1) C 7 0.69 1.51 0.029 5. BD ( 1) C 2 - C 3 / 68. BD*( 1) C 1 - C 2 0.60 0.97 0.021 5. BD ( 1) C 2 - C 3 / 71. BD*( 1) C 1 - H 14 1.72 1.04 0.038 5. BD ( 1) C 2 - C 3 / 73. BD*( 1) C 2 - C 7 0.60 0.97 0.021 5. BD ( 1) C 2 - C 3 / 74. BD*( 1) C 2 - H 11 0.54 1.04 0.021 5. BD ( 1) C 2 - C 3 / 75. BD*( 1) C 3 - H 4 0.52 1.04 0.021 5. BD ( 1) C 2 - C 3 / 77. BD*( 1) C 3 - H 6 0.52 1.04 0.021 5. BD ( 1) C 2 - C 3 / 79. BD*( 1) C 7 - H 9 1.72 1.04 0.038 6. BD ( 1) C 2 - C 7 / 18. RY*( 1) C 1 0.69 1.51 0.029 6. BD ( 1) C 2 - C 7 / 38. RY*( 1) C 3 0.69 1.51 0.029 6. BD ( 1) C 2 - C 7 / 68. BD*( 1) C 1 - C 2 0.60 0.97 0.021 6. BD ( 1) C 2 - C 7 / 69. BD*( 1) C 1 - H 12 1.72 1.04 0.038 6. BD ( 1) C 2 - C 7 / 72. BD*( 1) C 2 - C 3 0.60 0.97 0.021 6. BD ( 1) C 2 - C 7 / 74. BD*( 1) C 2 - H 11 0.54 1.04 0.021 6. BD ( 1) C 2 - C 7 / 77. BD*( 1) C 3 - H 6 1.72 1.04 0.038 6. BD ( 1) C 2 - C 7 / 78. BD*( 1) C 7 - H 8 0.52 1.04 0.021 6. BD ( 1) C 2 - C 7 / 79. BD*( 1) C 7 - H 9 0.52 1.04 0.021 7. BD ( 1) C 2 - H 11 / 19. RY*( 2) C 1 0.52 1.43 0.024 7. BD ( 1) C 2 - H 11 / 39. RY*( 2) C 3 0.52 1.43 0.024 7. BD ( 1) C 2 - H 11 / 52. RY*( 2) C 7 0.52 1.43 0.024 7. BD ( 1) C 2 - H 11 / 70. BD*( 1) C 1 - H 13 2.94 0.92 0.047 7. BD ( 1) C 2 - H 11 / 76. BD*( 1) C 3 - H 5 2.94 0.92 0.047 7. BD ( 1) C 2 - H 11 / 80. BD*( 1) C 7 - H 10 2.94 0.92 0.047 8. BD ( 1) C 3 - H 4 / 68. BD*( 1) C 1 - C 2 3.01 0.88 0.046 9. BD ( 1) C 3 - H 5 / 74. BD*( 1) C 2 - H 11 2.51 0.95 0.044 10. BD ( 1) C 3 - H 6 / 73. BD*( 1) C 2 - C 7 3.01 0.88 0.046 11. BD ( 1) C 7 - H 8 / 68. BD*( 1) C 1 - C 2 3.01 0.88 0.046 12. BD ( 1) C 7 - H 9 / 72. BD*( 1) C 2 - C 3 3.01 0.88 0.046 13. BD ( 1) C 7 - H 10 / 74. BD*( 1) C 2 - H 11 2.51 0.95 0.044 14. CR ( 1) C 1 / 29. RY*( 2) C 2 1.37 10.87 0.109 15. CR ( 1) C 2 / 20. RY*( 3) C 1 0.69 11.15 0.078 15. CR ( 1) C 2 / 40. RY*( 3) C 3 0.69 11.15 0.078 15. CR ( 1) C 2 / 53. RY*( 3) C 7 0.69 11.15 0.078 16. CR ( 1) C 3 / 30. RY*( 3) C 2 1.02 10.87 0.094 17. CR ( 1) C 7 / 30. RY*( 3) C 2 1.02 10.87 0.094 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H10) 1. BD ( 1) C 1 - C 2 1.98467 -0.57461 75(v),78(v),38(v),51(v) 72(g),73(g),74(g),69(g) 71(g) 2. BD ( 1) C 1 - H 12 1.99051 -0.48315 73(v) 3. BD ( 1) C 1 - H 13 1.99098 -0.48212 74(v),29(v) 4. BD ( 1) C 1 - H 14 1.99051 -0.48315 72(v) 5. BD ( 1) C 2 - C 3 1.98467 -0.57461 71(v),79(v),18(v),51(v) 68(g),73(g),74(g),75(g) 77(g) 6. BD ( 1) C 2 - C 7 1.98467 -0.57461 69(v),77(v),18(v),38(v) 68(g),72(g),74(g),78(g) 79(g) 7. BD ( 1) C 2 - H 11 1.97087 -0.46815 70(v),76(v),80(v),19(v) 39(v),52(v) 8. BD ( 1) C 3 - H 4 1.99051 -0.48315 68(v) 9. BD ( 1) C 3 - H 5 1.99098 -0.48212 74(v) 10. BD ( 1) C 3 - H 6 1.99051 -0.48315 73(v) 11. BD ( 1) C 7 - H 8 1.99051 -0.48315 68(v) 12. BD ( 1) C 7 - H 9 1.99051 -0.48315 72(v) 13. BD ( 1) C 7 - H 10 1.99098 -0.48212 74(v) 14. CR ( 1) C 1 1.99943 -10.03665 29(v) 15. CR ( 1) C 2 1.99926 -10.04734 20(v),40(v),53(v) 16. CR ( 1) C 3 1.99943 -10.03665 30(v) 17. CR ( 1) C 7 1.99943 -10.03665 30(v) 18. RY*( 1) C 1 0.00236 0.93366 19. RY*( 2) C 1 0.00196 0.96116 20. RY*( 3) C 1 0.00049 1.10276 21. RY*( 4) C 1 0.00014 1.05140 22. RY*( 5) C 1 0.00002 2.19721 23. RY*( 6) C 1 0.00001 1.88549 24. RY*( 7) C 1 0.00001 1.94711 25. RY*( 8) C 1 0.00001 1.81141 26. RY*( 9) C 1 0.00000 3.97699 27. RY*( 10) C 1 0.00000 1.94828 28. RY*( 1) C 2 0.00273 1.16052 29. RY*( 2) C 2 0.00166 0.82990 30. RY*( 3) C 2 0.00166 0.82990 31. RY*( 4) C 2 0.00037 1.96680 32. RY*( 5) C 2 0.00037 1.96680 33. RY*( 6) C 2 0.00017 1.46720 34. RY*( 7) C 2 0.00015 2.09887 35. RY*( 8) C 2 0.00015 2.09887 36. RY*( 9) C 2 0.00004 2.92072 37. RY*( 10) C 2 0.00000 3.32896 38. RY*( 1) C 3 0.00236 0.93366 39. RY*( 2) C 3 0.00196 0.96116 40. RY*( 3) C 3 0.00049 1.10276 41. RY*( 4) C 3 0.00014 1.05140 42. RY*( 5) C 3 0.00002 2.08368 43. RY*( 6) C 3 0.00001 1.95245 44. RY*( 7) C 3 0.00001 1.87388 45. RY*( 8) C 3 0.00001 1.93027 46. RY*( 9) C 3 0.00000 3.98301 47. RY*( 10) C 3 0.00000 1.94320 48. RY*( 1) H 4 0.00090 0.66266 49. RY*( 1) H 5 0.00130 0.67013 50. RY*( 1) H 6 0.00090 0.66266 51. RY*( 1) C 7 0.00236 0.93366 52. RY*( 2) C 7 0.00196 0.96116 53. RY*( 3) C 7 0.00049 1.10276 54. RY*( 4) C 7 0.00014 1.05140 55. RY*( 5) C 7 0.00002 2.08368 56. RY*( 6) C 7 0.00001 1.95245 57. RY*( 7) C 7 0.00001 1.87388 58. RY*( 8) C 7 0.00001 1.93027 59. RY*( 9) C 7 0.00000 3.98301 60. RY*( 10) C 7 0.00000 1.94320 61. RY*( 1) H 8 0.00090 0.66266 62. RY*( 1) H 9 0.00090 0.66266 63. RY*( 1) H 10 0.00130 0.67013 64. RY*( 1) H 11 0.00212 0.66228 65. RY*( 1) H 12 0.00090 0.66266 66. RY*( 1) H 13 0.00130 0.67013 67. RY*( 1) H 14 0.00090 0.66266 68. BD*( 1) C 1 - C 2 0.01532 0.39537 69. BD*( 1) C 1 - H 12 0.00588 0.46177 70. BD*( 1) C 1 - H 13 0.00892 0.45416 71. BD*( 1) C 1 - H 14 0.00588 0.46177 72. BD*( 1) C 2 - C 3 0.01532 0.39537 73. BD*( 1) C 2 - C 7 0.01532 0.39537 74. BD*( 1) C 2 - H 11 0.01989 0.46473 75. BD*( 1) C 3 - H 4 0.00588 0.46177 76. BD*( 1) C 3 - H 5 0.00892 0.45416 77. BD*( 1) C 3 - H 6 0.00588 0.46177 78. BD*( 1) C 7 - H 8 0.00588 0.46177 79. BD*( 1) C 7 - H 9 0.00588 0.46177 80. BD*( 1) C 7 - H 10 0.00892 0.45416 ------------------------------- Total Lewis 33.83840 ( 99.5247%) Valence non-Lewis 0.12790 ( 0.3762%) Rydberg non-Lewis 0.03370 ( 0.0991%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C4H10\SBLOCK\22-Jan-2018\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\2-met hylpropane\\0,1\C\C,1,1.535258375\C,2,1.5352589,1,111.1082782\H,3,1.09 6675727,2,111.3743019,1,178.0844268,0\H,3,1.098092894,2,110.831314,1,- 62.12556829,0\H,3,1.096676562,2,111.3742959,1,57.66444937,0\C,2,1.5352 589,1,111.1082782,3,-124.2511091,0\H,7,1.096675727,2,111.3743019,1,-17 8.0844268,0\H,7,1.096676562,2,111.3742959,1,-57.66444937,0\H,7,1.09809 2894,2,110.831314,1,62.12556829,0\H,2,1.100524,1,107.7799217,3,117.874 4454,0\H,1,1.096676693,2,111.3743047,3,-57.66445186,0\H,1,1.098092924, 2,110.8313495,3,62.12555456,0\H,1,1.096676693,2,111.3743047,3,-178.084 439,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-158.4588114\RMSD=7.915e -09\Dipole=-0.0149453,0.0282572,0.0102509\Quadrupole=-0.0497211,0.1380 638,-0.0883427,-0.1378938,-0.0500236,0.0945801\PG=C03V [C3(C1H1),3SGV( C1H1),X(H6)]\\@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 4.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:48:05 2018.