Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609280/Gau-13634.inp" -scrdir="/scratch/webmo-5066/609280/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13635. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------- methylpropene ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 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 1.50694 B2 1.31002 B3 1.50694 B4 1.09003 B5 1.08998 B6 1.09003 B7 1.08 B8 1.08 B9 1.09003 B10 1.09003 B11 1.08998 A1 120.00483 A2 120.00483 A3 109.47277 A4 109.47208 A5 109.47277 A6 119.99619 A7 119.99898 A8 109.47277 A9 109.47277 A10 109.47208 D1 180. D2 59.99994 D3 180. D4 -59.99994 D5 0. D6 180. D7 -59.99994 D8 59.99994 D9 180. 2 tetrahedral angles replaced. 2 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.506937 3 6 0 1.134455 0.000000 2.162042 4 6 0 1.134455 0.000000 3.668980 5 1 0 0.620612 -0.890000 4.032352 6 1 0 2.162096 0.000000 4.032306 7 1 0 0.620612 0.890000 4.032352 8 1 0 2.069770 0.000000 1.622060 9 1 0 -0.935315 0.000000 2.046920 10 1 0 0.513843 0.890000 -0.363372 11 1 0 0.513843 -0.890000 -0.363372 12 1 0 -1.027641 0.000000 -0.363326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506937 0.000000 3 C 2.441601 1.310020 0.000000 4 C 3.840365 2.441601 1.506937 0.000000 5 H 4.175778 2.748632 2.134055 1.090034 0.000000 6 H 4.575385 3.324477 2.133994 1.089978 1.779965 7 H 4.175778 2.748632 2.134055 1.090034 1.780000 8 H 2.629644 2.072969 1.079998 2.250488 2.949859 9 H 2.250488 1.079998 2.072969 2.629644 2.674874 10 H 1.090034 2.134055 2.748632 4.175778 4.743648 11 H 1.090034 2.134055 2.748632 4.175778 4.397021 12 H 1.089978 2.133994 3.324477 4.575385 4.778161 6 7 8 9 10 6 H 0.000000 7 H 1.779965 0.000000 8 H 2.412013 2.949859 0.000000 9 H 3.679092 2.674874 3.034970 0.000000 10 H 4.778161 4.397021 2.674874 2.949859 0.000000 11 H 4.778161 4.743648 2.674874 2.949859 1.780000 12 H 5.431023 4.778161 3.679092 2.412013 1.779965 11 12 11 H 0.000000 12 H 1.779965 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567228 1.834490 0.000000 2 6 0 0.567228 0.327553 0.000000 3 6 0 -0.567228 -0.327553 0.000000 4 6 0 -0.567228 -1.834490 -0.000000 5 1 0 -0.053384 -2.197862 0.890000 6 1 0 -1.594869 -2.197816 -0.000000 7 1 0 -0.053384 -2.197862 -0.890000 8 1 0 -1.502543 0.212430 -0.000000 9 1 0 1.502543 -0.212430 -0.000000 10 1 0 0.053384 2.197862 -0.890000 11 1 0 0.053384 2.197862 0.890000 12 1 0 1.594869 2.197816 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 33.2241346 3.9191086 3.6680847 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 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 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 28 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1323613970 Hartrees. NAtoms= 12 NActive= 12 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= 76 RedAO= T EigKep= 3.98D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5421601. 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) = -157.215343813 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BG) (AU) (BU) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17068 -10.17068 -10.16774 -10.16669 -0.79418 Alpha occ. eigenvalues -- -0.71883 -0.63276 -0.54157 -0.43623 -0.43094 Alpha occ. eigenvalues -- -0.41622 -0.40022 -0.37302 -0.34965 -0.32917 Alpha occ. eigenvalues -- -0.23167 Alpha virt. eigenvalues -- 0.02804 0.12254 0.12544 0.13067 0.14675 Alpha virt. eigenvalues -- 0.17614 0.20133 0.21824 0.21891 0.25219 Alpha virt. eigenvalues -- 0.30238 0.35815 0.49911 0.54314 0.55455 Alpha virt. eigenvalues -- 0.58268 0.59056 0.59369 0.66025 0.69200 Alpha virt. eigenvalues -- 0.71849 0.78017 0.79742 0.80779 0.88676 Alpha virt. eigenvalues -- 0.88912 0.89124 0.90059 0.93042 0.93666 Alpha virt. eigenvalues -- 0.96684 0.97020 1.17168 1.18175 1.29035 Alpha virt. eigenvalues -- 1.42280 1.43753 1.45677 1.58121 1.79001 Alpha virt. eigenvalues -- 1.85097 1.88537 1.91618 2.04234 2.15623 Alpha virt. eigenvalues -- 2.16718 2.17630 2.19638 2.21506 2.34315 Alpha virt. eigenvalues -- 2.38481 2.43017 2.52398 2.65899 2.84835 Alpha virt. eigenvalues -- 2.95866 4.14627 4.17902 4.28969 4.47483 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -10.17068 -10.17068 -10.16774 -10.16669 -0.79418 1 1 C 1S 0.70177 0.70144 -0.02959 -0.02225 -0.08360 2 2S 0.03560 0.03528 -0.00162 -0.00117 0.15606 3 2PX -0.00006 -0.00001 -0.00009 -0.00007 -0.00796 4 2PY -0.00005 -0.00006 0.00019 0.00016 -0.05103 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01341 -0.01114 0.00283 0.00297 0.13492 7 3PX 0.00028 -0.00008 0.00028 0.00007 -0.00887 8 3PY 0.00143 0.00037 -0.00151 -0.00124 -0.01097 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00639 -0.00649 0.00023 0.00009 -0.00154 11 4YY -0.00655 -0.00656 0.00002 -0.00020 0.00541 12 4ZZ -0.00640 -0.00649 0.00026 0.00019 -0.00166 13 4XY 0.00000 0.00002 0.00006 0.00003 0.00115 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.02210 0.02943 0.70116 0.70183 -0.13735 17 2S 0.00105 0.00126 0.03465 0.03553 0.26152 18 2PX 0.00001 0.00000 0.00021 -0.00025 -0.06797 19 2PY -0.00021 -0.00003 0.00021 -0.00004 -0.01599 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00270 0.00240 -0.00709 -0.01495 0.17613 22 3PX 0.00069 0.00023 -0.00006 0.00241 0.00416 23 3PY 0.00262 0.00078 -0.00185 0.00065 -0.00750 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00039 -0.00029 -0.00666 -0.00630 0.00345 26 4YY -0.00050 -0.00054 -0.00677 -0.00644 0.00243 27 4ZZ -0.00027 -0.00042 -0.00691 -0.00673 -0.01422 28 4XY -0.00005 -0.00000 0.00010 0.00008 0.00274 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.02210 0.02943 0.70116 -0.70183 -0.13735 32 2S -0.00105 0.00126 0.03465 -0.03553 0.26152 33 2PX 0.00001 -0.00000 -0.00021 -0.00025 0.06797 34 2PY -0.00021 0.00003 -0.00021 -0.00004 0.01599 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00270 0.00240 -0.00709 0.01495 0.17613 37 3PX 0.00069 -0.00023 0.00006 0.00241 -0.00416 38 3PY 0.00262 -0.00078 0.00185 0.00065 0.00750 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00039 -0.00029 -0.00666 0.00630 0.00345 41 4YY 0.00050 -0.00054 -0.00677 0.00644 0.00243 42 4ZZ 0.00027 -0.00042 -0.00691 0.00673 -0.01422 43 4XY 0.00005 -0.00000 0.00010 -0.00008 0.00274 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.70177 0.70144 -0.02959 0.02225 -0.08360 47 2S -0.03560 0.03528 -0.00162 0.00117 0.15606 48 2PX -0.00006 0.00001 0.00009 -0.00007 0.00796 49 2PY -0.00005 0.00006 -0.00019 0.00016 0.05103 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.01341 -0.01114 0.00283 -0.00297 0.13492 52 3PX 0.00028 0.00008 -0.00028 0.00007 0.00887 53 3PY 0.00143 -0.00037 0.00151 -0.00124 0.01097 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00639 -0.00649 0.00023 -0.00009 -0.00154 56 4YY 0.00655 -0.00656 0.00002 0.00020 0.00541 57 4ZZ 0.00640 -0.00649 0.00026 -0.00019 -0.00166 58 4XY -0.00000 0.00002 0.00006 -0.00003 0.00115 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00003 -0.00008 -0.00011 0.00010 0.04511 62 2S -0.00202 0.00190 0.00030 -0.00011 0.00523 63 6 H 1S 0.00001 -0.00007 -0.00008 0.00007 0.04159 64 2S -0.00176 0.00194 -0.00013 0.00031 0.00905 65 7 H 1S -0.00003 -0.00008 -0.00011 0.00010 0.04511 66 2S -0.00202 0.00190 0.00030 -0.00011 0.00523 67 8 H 1S 0.00002 -0.00018 -0.00032 0.00020 0.06666 68 2S 0.00013 -0.00010 0.00106 -0.00157 0.00698 69 9 H 1S -0.00002 -0.00018 -0.00032 -0.00020 0.06666 70 2S -0.00013 -0.00010 0.00106 0.00157 0.00698 71 10 H 1S 0.00003 -0.00008 -0.00011 -0.00010 0.04511 72 2S 0.00202 0.00190 0.00030 0.00011 0.00523 73 11 H 1S 0.00003 -0.00008 -0.00011 -0.00010 0.04511 74 2S 0.00202 0.00190 0.00030 0.00011 0.00523 75 12 H 1S -0.00001 -0.00007 -0.00008 -0.00007 0.04159 76 2S 0.00176 0.00194 -0.00013 -0.00031 0.00905 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- 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2PX 0.72294 4 2PY 0.69902 5 2PZ 0.72040 6 3S 0.63226 7 3PX 0.35366 8 3PY 0.30242 9 3PZ 0.35278 10 4XX 0.00646 11 4YY -0.00338 12 4ZZ 0.00626 13 4XY 0.00627 14 4XZ 0.00639 15 4YZ 0.00735 16 2 C 1S 1.99182 17 2S 0.70612 18 2PX 0.76699 19 2PY 0.72564 20 2PZ 0.57721 21 3S 0.51011 22 3PX 0.19527 23 3PY 0.18874 24 3PZ 0.42789 25 4XX 0.00909 26 4YY 0.00191 27 4ZZ -0.02452 28 4XY 0.01383 29 4XZ 0.00372 30 4YZ 0.00467 31 3 C 1S 1.99182 32 2S 0.70612 33 2PX 0.76699 34 2PY 0.72564 35 2PZ 0.57721 36 3S 0.51011 37 3PX 0.19527 38 3PY 0.18874 39 3PZ 0.42789 40 4XX 0.00909 41 4YY 0.00191 42 4ZZ -0.02452 43 4XY 0.01383 44 4XZ 0.00372 45 4YZ 0.00467 46 4 C 1S 1.99185 47 2S 0.67836 48 2PX 0.72294 49 2PY 0.69902 50 2PZ 0.72040 51 3S 0.63226 52 3PX 0.35366 53 3PY 0.30242 54 3PZ 0.35278 55 4XX 0.00646 56 4YY -0.00338 57 4ZZ 0.00626 58 4XY 0.00627 59 4XZ 0.00639 60 4YZ 0.00735 61 5 H 1S 0.52686 62 2S 0.31352 63 6 H 1S 0.52958 64 2S 0.32712 65 7 H 1S 0.52686 66 2S 0.31352 67 8 H 1S 0.53558 68 2S 0.34543 69 9 H 1S 0.53558 70 2S 0.34543 71 10 H 1S 0.52686 72 2S 0.31352 73 11 H 1S 0.52686 74 2S 0.31352 75 12 H 1S 0.52958 76 2S 0.32712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095136 0.364143 -0.039572 0.006079 -0.000008 -0.000244 2 C 0.364143 4.843751 0.717007 -0.039572 -0.009792 0.004404 3 C -0.039572 0.717007 4.843751 0.364143 -0.034085 -0.026653 4 C 0.006079 -0.039572 0.364143 5.095136 0.377825 0.368134 5 H -0.000008 -0.009792 -0.034085 0.377825 0.557538 -0.028421 6 H -0.000244 0.004404 -0.026653 0.368134 -0.028421 0.572082 7 H -0.000008 -0.009792 -0.034085 0.377825 -0.028951 -0.028421 8 H -0.011005 -0.050954 0.374120 -0.055268 0.003687 -0.004404 9 H -0.055268 0.374120 -0.050954 -0.011005 0.002537 0.000217 10 H 0.377825 -0.034085 -0.009792 -0.000008 -0.000023 0.000005 11 H 0.377825 -0.034085 -0.009792 -0.000008 0.000063 0.000005 12 H 0.368134 -0.026653 0.004404 -0.000244 0.000005 0.000003 7 8 9 10 11 12 1 C -0.000008 -0.011005 -0.055268 0.377825 0.377825 0.368134 2 C -0.009792 -0.050954 0.374120 -0.034085 -0.034085 -0.026653 3 C -0.034085 0.374120 -0.050954 -0.009792 -0.009792 0.004404 4 C 0.377825 -0.055268 -0.011005 -0.000008 -0.000008 -0.000244 5 H -0.028951 0.003687 0.002537 -0.000023 0.000063 0.000005 6 H -0.028421 -0.004404 0.000217 0.000005 0.000005 0.000003 7 H 0.557538 0.003687 0.002537 0.000063 -0.000023 0.000005 8 H 0.003687 0.608591 0.007268 0.002537 0.002537 0.000217 9 H 0.002537 0.007268 0.608591 0.003687 0.003687 -0.004404 10 H 0.000063 0.002537 0.003687 0.557538 -0.028951 -0.028421 11 H -0.000023 0.002537 0.003687 -0.028951 0.557538 -0.028421 12 H 0.000005 0.000217 -0.004404 -0.028421 -0.028421 0.572082 Mulliken charges: 1 1 C -0.483037 2 C -0.098493 3 C -0.098493 4 C -0.483037 5 H 0.159625 6 H 0.143293 7 H 0.159625 8 H 0.118988 9 H 0.118988 10 H 0.159625 11 H 0.159625 12 H 0.143293 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020495 2 C 0.020495 3 C 0.020495 4 C -0.020495 Electronic spatial extent (au): = 384.0963 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0456 YY= -26.0861 ZZ= -27.2015 XY= -0.2341 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0655 YY= 0.0250 ZZ= -1.0905 XY= -0.2341 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.8851 YYYY= -387.8385 ZZZZ= -41.0855 XXXY= -50.6470 XXXZ= -0.0000 YYYX= -56.1823 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -78.8409 XXZZ= -26.4273 YYZZ= -66.4182 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -19.6082 N-N= 1.171323613970D+02 E-N=-5.974634010872D+02 KE= 1.558083334634D+02 Symmetry AG KE= 7.661447461392D+01 Symmetry BG KE= 1.937969724681D+00 Symmetry AU KE= 4.169492846740D+00 Symmetry BU KE= 7.308639627807D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -10.170683 15.881943 2 (AG)--O -10.170681 15.880728 3 (AG)--O -10.167737 15.871138 4 (BU)--O -10.166689 15.887098 5 (AG)--O -0.794177 1.474403 6 (BU)--O -0.718829 1.355944 7 (AG)--O -0.632763 1.476969 8 (BU)--O -0.541565 1.153908 9 (AG)--O -0.436228 1.058246 10 (BU)--O -0.430935 1.185496 11 (AU)--O -0.416221 0.924264 12 (BG)--O -0.400223 0.968985 13 (BU)--O -0.373022 1.078809 14 (AG)--O -0.349646 1.204119 15 (AG)--O -0.329170 1.341634 16 (AU)--O -0.231665 1.160482 17 (BG)--V 0.028039 1.185779 18 (AG)--V 0.122537 0.939439 19 (BU)--V 0.125438 0.989796 20 (BU)--V 0.130668 0.898298 21 (AG)--V 0.146754 0.979244 22 (AU)--V 0.176145 0.873434 23 (BU)--V 0.201333 0.985845 24 (BG)--V 0.218245 1.104720 25 (AG)--V 0.218913 1.145732 26 (BU)--V 0.252192 1.709792 27 (AG)--V 0.302379 1.121330 28 (BU)--V 0.358149 1.215808 29 (AG)--V 0.499112 1.542017 30 (BU)--V 0.543140 1.889866 31 (AU)--V 0.554546 1.864231 32 (BU)--V 0.582676 2.053827 33 (AG)--V 0.590559 2.250265 34 (BG)--V 0.593695 1.709256 35 (AU)--V 0.660252 1.905240 36 (BG)--V 0.692001 2.125853 37 (AG)--V 0.718491 2.016686 38 (BU)--V 0.780172 2.635455 39 (BU)--V 0.797416 2.344494 40 (AG)--V 0.807789 2.364724 41 (AG)--V 0.886764 2.620884 42 (BG)--V 0.889117 2.640945 43 (AU)--V 0.891243 2.533950 44 (BU)--V 0.900593 2.612858 45 (AG)--V 0.930423 2.528518 46 (BU)--V 0.936658 2.624945 47 (BU)--V 0.966837 2.581210 48 (AG)--V 0.970204 2.704175 49 (BU)--V 1.171679 2.491274 50 (AG)--V 1.181748 2.103522 51 (AG)--V 1.290351 2.383022 52 (BG)--V 1.422797 2.557803 53 (AU)--V 1.437530 2.612026 54 (BU)--V 1.456765 2.388910 55 (AU)--V 1.581210 2.743396 56 (AG)--V 1.790005 2.979321 57 (BU)--V 1.850966 3.144899 58 (BU)--V 1.885370 3.258833 59 (AG)--V 1.916185 3.217118 60 (BG)--V 2.042336 3.205758 61 (BU)--V 2.156227 3.524141 62 (AG)--V 2.167185 3.572544 63 (BG)--V 2.176299 3.488760 64 (AU)--V 2.196381 3.450362 65 (AG)--V 2.215062 3.552349 66 (AU)--V 2.343149 3.651036 67 (BU)--V 2.384807 3.822391 68 (AG)--V 2.430169 3.887524 69 (BG)--V 2.523980 3.801207 70 (BU)--V 2.658988 4.379403 71 (BU)--V 2.848352 4.907373 72 (AG)--V 2.958656 4.548220 73 (AG)--V 4.146270 10.191946 74 (BU)--V 4.179020 10.224149 75 (AG)--V 4.289693 10.142112 76 (BU)--V 4.474830 10.182571 Total kinetic energy from orbitals= 1.558083334634D+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: methylpropene Storage needed: 17848 in NPA, 23491 in NBO ( 104856760 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99944 -10.03998 2 C 1 S Val( 2S) 1.10449 -0.24284 3 C 1 S Ryd( 3S) 0.00023 1.27173 4 C 1 S Ryd( 4S) 0.00001 4.22432 5 C 1 px Val( 2p) 1.24883 -0.07270 6 C 1 px Ryd( 3p) 0.00277 0.68921 7 C 1 py Val( 2p) 1.09702 -0.06304 8 C 1 py Ryd( 3p) 0.00094 0.54468 9 C 1 pz Val( 2p) 1.24471 -0.07103 10 C 1 pz Ryd( 3p) 0.00031 0.63366 11 C 1 dxy Ryd( 3d) 0.00054 1.99088 12 C 1 dxz Ryd( 3d) 0.00068 2.05631 13 C 1 dyz Ryd( 3d) 0.00069 1.91670 14 C 1 dx2y2 Ryd( 3d) 0.00078 2.23616 15 C 1 dz2 Ryd( 3d) 0.00068 2.14574 16 C 2 S Cor( 1S) 1.99896 -10.01818 17 C 2 S Val( 2S) 0.96524 -0.15391 18 C 2 S Ryd( 3S) 0.00117 1.04091 19 C 2 S Ryd( 4S) 0.00004 4.12077 20 C 2 px Val( 2p) 1.17557 -0.02736 21 C 2 px Ryd( 3p) 0.00316 0.77789 22 C 2 py Val( 2p) 1.05727 -0.01833 23 C 2 py Ryd( 3p) 0.00386 0.88405 24 C 2 pz Val( 2p) 1.00848 -0.08304 25 C 2 pz Ryd( 3p) 0.00199 0.62925 26 C 2 dxy Ryd( 3d) 0.00090 2.39377 27 C 2 dxz Ryd( 3d) 0.00053 1.89958 28 C 2 dyz Ryd( 3d) 0.00042 1.90596 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.39472 30 C 2 dz2 Ryd( 3d) 0.00042 2.24176 31 C 3 S Cor( 1S) 1.99896 -10.01818 32 C 3 S Val( 2S) 0.96524 -0.15391 33 C 3 S Ryd( 3S) 0.00117 1.04091 34 C 3 S Ryd( 4S) 0.00004 4.12077 35 C 3 px Val( 2p) 1.17557 -0.02736 36 C 3 px Ryd( 3p) 0.00316 0.77789 37 C 3 py Val( 2p) 1.05727 -0.01833 38 C 3 py Ryd( 3p) 0.00386 0.88405 39 C 3 pz Val( 2p) 1.00848 -0.08304 40 C 3 pz Ryd( 3p) 0.00199 0.62925 41 C 3 dxy Ryd( 3d) 0.00090 2.39377 42 C 3 dxz Ryd( 3d) 0.00053 1.89958 43 C 3 dyz Ryd( 3d) 0.00042 1.90596 44 C 3 dx2y2 Ryd( 3d) 0.00065 2.39472 45 C 3 dz2 Ryd( 3d) 0.00042 2.24176 46 C 4 S Cor( 1S) 1.99944 -10.03998 47 C 4 S Val( 2S) 1.10449 -0.24284 48 C 4 S Ryd( 3S) 0.00023 1.27173 49 C 4 S Ryd( 4S) 0.00001 4.22432 50 C 4 px Val( 2p) 1.24883 -0.07270 51 C 4 px Ryd( 3p) 0.00277 0.68921 52 C 4 py Val( 2p) 1.09702 -0.06304 53 C 4 py Ryd( 3p) 0.00094 0.54468 54 C 4 pz Val( 2p) 1.24471 -0.07103 55 C 4 pz Ryd( 3p) 0.00031 0.63366 56 C 4 dxy Ryd( 3d) 0.00054 1.99088 57 C 4 dxz Ryd( 3d) 0.00068 2.05631 58 C 4 dyz Ryd( 3d) 0.00069 1.91670 59 C 4 dx2y2 Ryd( 3d) 0.00078 2.23616 60 C 4 dz2 Ryd( 3d) 0.00068 2.14574 61 H 5 S Val( 1S) 0.76180 0.09615 62 H 5 S Ryd( 2S) 0.00091 0.65358 63 H 6 S Val( 1S) 0.76707 0.09680 64 H 6 S Ryd( 2S) 0.00082 0.64819 65 H 7 S Val( 1S) 0.76180 0.09615 66 H 7 S Ryd( 2S) 0.00091 0.65358 67 H 8 S Val( 1S) 0.78471 0.10473 68 H 8 S Ryd( 2S) 0.00118 0.60230 69 H 9 S Val( 1S) 0.78471 0.10473 70 H 9 S Ryd( 2S) 0.00118 0.60230 71 H 10 S Val( 1S) 0.76180 0.09615 72 H 10 S Ryd( 2S) 0.00091 0.65358 73 H 11 S Val( 1S) 0.76180 0.09615 74 H 11 S Ryd( 2S) 0.00091 0.65358 75 H 12 S Val( 1S) 0.76707 0.09680 76 H 12 S Ryd( 2S) 0.00082 0.64819 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.70212 1.99944 4.69505 0.00764 6.70212 C 2 -0.21867 1.99896 4.20656 0.01315 6.21867 C 3 -0.21867 1.99896 4.20656 0.01315 6.21867 C 4 -0.70212 1.99944 4.69505 0.00764 6.70212 H 5 0.23728 0.00000 0.76180 0.00091 0.76272 H 6 0.23211 0.00000 0.76707 0.00082 0.76789 H 7 0.23728 0.00000 0.76180 0.00091 0.76272 H 8 0.21411 0.00000 0.78471 0.00118 0.78589 H 9 0.21411 0.00000 0.78471 0.00118 0.78589 H 10 0.23728 0.00000 0.76180 0.00091 0.76272 H 11 0.23728 0.00000 0.76180 0.00091 0.76272 H 12 0.23211 0.00000 0.76707 0.00082 0.76789 ======================================================================= * Total * -0.00000 7.99679 23.95397 0.04924 32.00000 Natural Population -------------------------------------------------------- Core 7.99679 ( 99.9599% of 8) Valence 23.95397 ( 99.8082% of 24) Natural Minimal Basis 31.95076 ( 99.8461% of 32) Natural Rydberg Basis 0.04924 ( 0.1539% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.59) C 2 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 4 [core]2S( 1.10)2p( 3.59) H 5 1S( 0.76) H 6 1S( 0.77) H 7 1S( 0.76) H 8 1S( 0.78) H 9 1S( 0.78) H 10 1S( 0.76) H 11 1S( 0.76) H 12 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 31.81286 0.18714 4 12 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 7.99681 ( 99.960% of 8) Valence Lewis 23.81605 ( 99.234% of 24) ================== ============================ Total Lewis 31.81286 ( 99.415% of 32) ----------------------------------------------------- Valence non-Lewis 0.15412 ( 0.482% of 32) Rydberg non-Lewis 0.03302 ( 0.103% of 32) ================== ============================ Total non-Lewis 0.18714 ( 0.585% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98571) BD ( 1) C 1 - C 2 ( 50.55%) 0.7110* C 1 s( 27.33%)p 2.66( 72.63%)d 0.00( 0.04%) -0.0003 -0.5227 0.0092 -0.0008 -0.0124 -0.0102 0.8521 0.0075 0.0000 0.0000 0.0010 0.0000 0.0000 0.0181 0.0099 ( 49.45%) 0.7032* C 2 s( 31.51%)p 2.17( 68.45%)d 0.00( 0.04%) 0.0001 -0.5613 0.0039 0.0008 -0.0357 -0.0223 -0.8263 -0.0038 0.0000 0.0000 0.0016 0.0000 0.0000 0.0150 0.0111 2. (1.98420) BD ( 1) C 1 - H 10 ( 61.85%) 0.7864* C 1 s( 24.38%)p 3.10( 75.56%)d 0.00( 0.06%) -0.0000 0.4938 0.0034 -0.0000 -0.4096 0.0064 0.2966 0.0128 -0.7068 0.0030 -0.0066 0.0166 -0.0106 0.0033 0.0125 ( 38.15%) 0.6177* H 10 s(100.00%) 1.0000 0.0008 3. (1.98420) BD ( 1) C 1 - H 11 ( 61.85%) 0.7864* C 1 s( 24.38%)p 3.10( 75.56%)d 0.00( 0.06%) -0.0000 0.4938 0.0034 -0.0000 -0.4096 0.0064 0.2966 0.0128 0.7068 -0.0030 -0.0066 -0.0166 0.0106 0.0033 0.0125 ( 38.15%) 0.6177* H 11 s(100.00%) 1.0000 0.0008 4. (1.99256) BD ( 1) C 1 - H 12 ( 61.62%) 0.7850* C 1 s( 23.89%)p 3.18( 76.04%)d 0.00( 0.06%) 0.0000 0.4888 0.0006 -0.0006 0.8145 -0.0100 0.3113 0.0090 0.0000 -0.0000 0.0131 -0.0000 0.0000 0.0175 -0.0118 ( 38.38%) 0.6196* H 12 s(100.00%) 1.0000 -0.0000 5. (1.98579) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 38.77%)p 1.58( 61.20%)d 0.00( 0.04%) 0.0001 0.6224 -0.0168 0.0015 -0.6757 -0.0217 -0.3929 -0.0220 0.0000 0.0000 0.0134 0.0000 0.0000 0.0090 -0.0109 ( 50.00%) 0.7071* C 3 s( 38.77%)p 1.58( 61.20%)d 0.00( 0.04%) 0.0001 0.6224 -0.0168 0.0015 0.6757 0.0217 0.3929 0.0220 0.0000 0.0000 0.0134 0.0000 0.0000 0.0090 -0.0109 6. (1.97580) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0261 0.0000 -0.0231 -0.0126 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0261 0.0000 0.0231 0.0126 0.0000 0.0000 7. (1.98056) BD ( 1) C 2 - H 9 ( 60.93%) 0.7806* C 2 s( 29.74%)p 2.36( 70.20%)d 0.00( 0.06%) -0.0004 0.5450 0.0175 -0.0007 0.7350 -0.0031 -0.4020 0.0127 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0096 -0.0130 ( 39.07%) 0.6251* H 9 s(100.00%) 1.0000 0.0026 8. (1.98571) BD ( 1) C 3 - C 4 ( 49.45%) 0.7032* C 3 s( 31.51%)p 2.17( 68.45%)d 0.00( 0.04%) -0.0001 0.5613 -0.0039 -0.0008 -0.0357 -0.0223 -0.8263 -0.0038 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0150 -0.0111 ( 50.55%) 0.7110* C 4 s( 27.33%)p 2.66( 72.63%)d 0.00( 0.04%) 0.0003 0.5227 -0.0092 0.0008 -0.0124 -0.0102 0.8521 0.0075 -0.0000 -0.0000 -0.0010 0.0000 0.0000 -0.0181 -0.0099 9. (1.98056) BD ( 1) C 3 - H 8 ( 60.93%) 0.7806* C 3 s( 29.74%)p 2.36( 70.20%)d 0.00( 0.06%) 0.0004 -0.5450 -0.0175 0.0007 0.7350 -0.0031 -0.4020 0.0127 0.0000 0.0000 0.0181 0.0000 0.0000 -0.0096 0.0130 ( 39.07%) 0.6251* H 8 s(100.00%) -1.0000 -0.0026 10. (1.98420) BD ( 1) C 4 - H 5 ( 61.85%) 0.7864* C 4 s( 24.38%)p 3.10( 75.56%)d 0.00( 0.06%) -0.0000 0.4938 0.0034 -0.0000 0.4096 -0.0064 -0.2966 -0.0128 0.7068 -0.0030 -0.0066 0.0166 -0.0106 0.0033 0.0125 ( 38.15%) 0.6177* H 5 s(100.00%) 1.0000 0.0008 11. (1.99256) BD ( 1) C 4 - H 6 ( 61.62%) 0.7850* C 4 s( 23.89%)p 3.18( 76.04%)d 0.00( 0.06%) -0.0000 -0.4888 -0.0006 0.0006 0.8145 -0.0100 0.3113 0.0090 0.0000 0.0000 -0.0131 -0.0000 0.0000 -0.0175 0.0118 ( 38.38%) 0.6196* H 6 s(100.00%) -1.0000 0.0000 12. (1.98420) BD ( 1) C 4 - H 7 ( 61.85%) 0.7864* C 4 s( 24.38%)p 3.10( 75.56%)d 0.00( 0.06%) -0.0000 0.4938 0.0034 -0.0000 0.4096 -0.0064 -0.2966 -0.0128 -0.7068 0.0030 -0.0066 -0.0166 0.0106 0.0033 0.0125 ( 38.15%) 0.6177* H 7 s(100.00%) 1.0000 0.0008 13. (1.99944) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 14. (1.99897) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0004 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 15. (1.99897) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0004 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 16. (1.99944) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 17. (0.00283) RY*( 1) C 1 s( 1.11%)p81.27( 90.47%)d 7.56( 8.42%) 0.0000 -0.0085 0.1035 0.0188 0.0186 0.9393 0.0034 0.1485 0.0000 0.0000 -0.2863 0.0000 0.0000 0.0112 0.0457 18. (0.00075) RY*( 2) C 1 s( 0.00%)p 1.00( 38.95%)d 1.57( 61.05%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0158 -0.6239 0.0000 -0.0642 0.7787 0.0000 -0.0000 19. (0.00044) RY*( 3) C 1 s( 18.27%)p 4.43( 81.00%)d 0.04( 0.74%) -0.0000 -0.0095 0.4261 -0.0318 0.0029 -0.1950 -0.0190 0.8784 0.0000 0.0000 -0.0329 0.0000 0.0000 -0.0780 0.0140 20. (0.00003) RY*( 4) C 1 s( 75.06%)p 0.14( 10.60%)d 0.19( 14.34%) 21. (0.00002) RY*( 5) C 1 s( 9.98%)p 0.28( 2.76%)d 8.74( 87.26%) 22. (0.00000) RY*( 6) C 1 s( 1.32%)p 6.73( 8.88%)d68.05( 89.80%) 23. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 24. (0.00000) RY*( 8) C 1 s( 80.65%)p 0.06( 4.64%)d 0.18( 14.71%) 25. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 60.91%)d 0.64( 39.09%) 26. (0.00000) RY*(10) C 1 s( 13.62%)p 0.13( 1.78%)d 6.21( 84.60%) 27. (0.00433) RY*( 1) C 2 s( 5.73%)p15.00( 85.93%)d 1.46( 8.35%) -0.0000 0.0026 0.2376 0.0289 -0.0238 -0.4464 0.0126 0.8119 0.0000 0.0000 -0.1856 0.0000 0.0000 0.2211 0.0121 28. (0.00197) RY*( 2) C 2 s( 4.55%)p20.37( 92.72%)d 0.60( 2.73%) -0.0000 0.0048 0.2108 -0.0328 -0.0236 0.8564 -0.0258 0.4387 0.0000 0.0000 0.1599 0.0000 0.0000 0.0307 -0.0279 29. (0.00176) RY*( 3) C 2 s( 0.00%)p 1.00( 83.43%)d 0.20( 16.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 0.9129 0.0000 0.0658 0.4018 0.0000 0.0000 30. (0.00036) RY*( 4) C 2 s( 59.89%)p 0.13( 7.79%)d 0.54( 32.32%) -0.0000 0.0011 0.7739 -0.0069 -0.0247 0.0562 -0.0001 -0.2722 0.0000 0.0000 -0.5399 0.0000 0.0000 -0.1751 0.0332 31. (0.00010) RY*( 5) C 2 s( 40.08%)p 0.12( 4.99%)d 1.37( 54.94%) 32. (0.00004) RY*( 6) C 2 s( 31.29%)p 0.13( 4.13%)d 2.06( 64.58%) 33. (0.00003) RY*( 7) C 2 s( 0.00%)p 1.00( 16.54%)d 5.05( 83.46%) 34. (0.00000) RY*( 8) C 2 s( 55.12%)p 0.08( 4.26%)d 0.74( 40.63%) 35. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 36. (0.00001) RY*(10) C 2 s( 3.32%)p 0.10( 0.34%)d28.97( 96.33%) 37. (0.00433) RY*( 1) C 3 s( 5.73%)p15.00( 85.93%)d 1.46( 8.35%) -0.0000 0.0026 0.2376 0.0289 0.0238 0.4464 -0.0126 -0.8119 -0.0000 -0.0000 -0.1856 -0.0000 -0.0000 0.2211 0.0121 38. (0.00197) RY*( 2) C 3 s( 4.55%)p20.37( 92.72%)d 0.60( 2.73%) -0.0000 0.0048 0.2108 -0.0328 0.0236 -0.8564 0.0258 -0.4387 -0.0000 -0.0000 0.1599 -0.0000 -0.0000 0.0307 -0.0279 39. (0.00176) RY*( 3) C 3 s( 0.00%)p 1.00( 83.43%)d 0.20( 16.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 0.9129 0.0000 -0.0658 -0.4018 0.0000 0.0000 40. (0.00036) RY*( 4) C 3 s( 59.89%)p 0.13( 7.79%)d 0.54( 32.32%) -0.0000 0.0011 0.7739 -0.0069 0.0247 -0.0562 0.0001 0.2722 0.0000 0.0000 -0.5399 0.0000 0.0000 -0.1751 0.0332 41. (0.00010) RY*( 5) C 3 s( 40.08%)p 0.12( 4.99%)d 1.37( 54.94%) 42. (0.00004) RY*( 6) C 3 s( 31.29%)p 0.13( 4.13%)d 2.06( 64.58%) 43. (0.00003) RY*( 7) C 3 s( 0.00%)p 1.00( 16.54%)d 5.05( 83.46%) 44. (0.00000) RY*( 8) C 3 s( 55.12%)p 0.08( 4.26%)d 0.74( 40.63%) 45. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 46. (0.00001) RY*(10) C 3 s( 3.32%)p 0.10( 0.34%)d28.97( 96.33%) 47. (0.00283) RY*( 1) C 4 s( 1.11%)p81.27( 90.47%)d 7.56( 8.42%) 0.0000 -0.0085 0.1035 0.0188 -0.0186 -0.9393 -0.0034 -0.1485 -0.0000 0.0000 -0.2863 -0.0000 0.0000 0.0112 0.0457 48. (0.00075) RY*( 2) C 4 s( 0.00%)p 1.00( 38.95%)d 1.57( 61.05%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0158 0.6239 -0.0000 -0.0642 0.7787 0.0000 0.0000 49. (0.00044) RY*( 3) C 4 s( 18.27%)p 4.43( 81.00%)d 0.04( 0.74%) -0.0000 -0.0095 0.4261 -0.0318 -0.0029 0.1950 0.0190 -0.8784 -0.0000 0.0000 -0.0329 -0.0000 0.0000 -0.0780 0.0140 50. (0.00003) RY*( 4) C 4 s( 75.06%)p 0.14( 10.60%)d 0.19( 14.34%) 51. (0.00002) RY*( 5) C 4 s( 9.98%)p 0.28( 2.76%)d 8.74( 87.26%) 52. (0.00000) RY*( 6) C 4 s( 1.32%)p 6.73( 8.88%)d68.05( 89.80%) 53. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 54. (0.00000) RY*( 8) C 4 s( 80.65%)p 0.06( 4.64%)d 0.18( 14.71%) 55. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 60.91%)d 0.64( 39.09%) 56. (0.00000) RY*(10) C 4 s( 13.62%)p 0.13( 1.78%)d 6.21( 84.60%) 57. (0.00091) RY*( 1) H 5 s(100.00%) -0.0008 1.0000 58. (0.00082) RY*( 1) H 6 s(100.00%) 0.0000 1.0000 59. (0.00091) RY*( 1) H 7 s(100.00%) -0.0008 1.0000 60. (0.00118) RY*( 1) H 8 s(100.00%) -0.0026 1.0000 61. (0.00118) RY*( 1) H 9 s(100.00%) -0.0026 1.0000 62. (0.00091) RY*( 1) H 10 s(100.00%) -0.0008 1.0000 63. (0.00091) RY*( 1) H 11 s(100.00%) -0.0008 1.0000 64. (0.00082) RY*( 1) H 12 s(100.00%) 0.0000 1.0000 65. (0.01097) BD*( 1) C 1 - C 2 ( 49.45%) 0.7032* C 1 s( 27.33%)p 2.66( 72.63%)d 0.00( 0.04%) 0.0003 0.5227 -0.0092 0.0008 0.0124 0.0102 -0.8521 -0.0075 -0.0000 -0.0000 -0.0010 -0.0000 -0.0000 -0.0181 -0.0099 ( 50.55%) -0.7110* C 2 s( 31.51%)p 2.17( 68.45%)d 0.00( 0.04%) -0.0001 0.5613 -0.0039 -0.0008 0.0357 0.0223 0.8263 0.0038 -0.0000 -0.0000 -0.0016 -0.0000 -0.0000 -0.0150 -0.0111 66. (0.00776) BD*( 1) C 1 - H 10 ( 38.15%) 0.6177* C 1 s( 24.38%)p 3.10( 75.56%)d 0.00( 0.06%) 0.0000 -0.4938 -0.0034 0.0000 0.4096 -0.0064 -0.2966 -0.0128 0.7068 -0.0030 0.0066 -0.0166 0.0106 -0.0033 -0.0125 ( 61.85%) -0.7864* H 10 s(100.00%) -1.0000 -0.0008 67. (0.00776) BD*( 1) C 1 - H 11 ( 38.15%) 0.6177* C 1 s( 24.38%)p 3.10( 75.56%)d 0.00( 0.06%) 0.0000 -0.4938 -0.0034 0.0000 0.4096 -0.0064 -0.2966 -0.0128 -0.7068 0.0030 0.0066 0.0166 -0.0106 -0.0033 -0.0125 ( 61.85%) -0.7864* H 11 s(100.00%) -1.0000 -0.0008 68. (0.00362) BD*( 1) C 1 - H 12 ( 38.38%) 0.6196* C 1 s( 23.89%)p 3.18( 76.04%)d 0.00( 0.06%) -0.0000 -0.4888 -0.0006 0.0006 -0.8145 0.0100 -0.3113 -0.0090 -0.0000 0.0000 -0.0131 0.0000 -0.0000 -0.0175 0.0118 ( 61.62%) -0.7850* H 12 s(100.00%) -1.0000 0.0000 69. (0.01492) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 38.77%)p 1.58( 61.20%)d 0.00( 0.04%) 0.0001 0.6224 -0.0168 0.0015 -0.6757 -0.0217 -0.3929 -0.0220 0.0000 0.0000 0.0134 0.0000 0.0000 0.0090 -0.0109 ( 50.00%) -0.7071* C 3 s( 38.77%)p 1.58( 61.20%)d 0.00( 0.04%) 0.0001 0.6224 -0.0168 0.0015 0.6757 0.0217 0.3929 0.0220 0.0000 0.0000 0.0134 0.0000 0.0000 0.0090 -0.0109 70. (0.04347) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0261 0.0000 -0.0231 -0.0126 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0261 0.0000 0.0231 0.0126 0.0000 0.0000 71. (0.01776) BD*( 1) C 2 - H 9 ( 39.07%) 0.6251* C 2 s( 29.74%)p 2.36( 70.20%)d 0.00( 0.06%) 0.0004 -0.5450 -0.0175 0.0007 -0.7350 0.0031 0.4020 -0.0127 -0.0000 -0.0000 0.0181 -0.0000 -0.0000 -0.0096 0.0130 ( 60.93%) -0.7806* H 9 s(100.00%) -1.0000 -0.0026 72. (0.01097) BD*( 1) C 3 - C 4 ( 50.55%) 0.7110* C 3 s( 31.51%)p 2.17( 68.45%)d 0.00( 0.04%) -0.0001 0.5613 -0.0039 -0.0008 -0.0357 -0.0223 -0.8263 -0.0038 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0150 -0.0111 ( 49.45%) -0.7032* C 4 s( 27.33%)p 2.66( 72.63%)d 0.00( 0.04%) 0.0003 0.5227 -0.0092 0.0008 -0.0124 -0.0102 0.8521 0.0075 -0.0000 -0.0000 -0.0010 0.0000 0.0000 -0.0181 -0.0099 73. (0.01776) BD*( 1) C 3 - H 8 ( 39.07%) 0.6251* C 3 s( 29.74%)p 2.36( 70.20%)d 0.00( 0.06%) -0.0004 0.5450 0.0175 -0.0007 -0.7350 0.0031 0.4020 -0.0127 -0.0000 -0.0000 -0.0181 -0.0000 -0.0000 0.0096 -0.0130 ( 60.93%) -0.7806* H 8 s(100.00%) 1.0000 0.0026 74. (0.00776) BD*( 1) C 4 - H 5 ( 38.15%) 0.6177* C 4 s( 24.38%)p 3.10( 75.56%)d 0.00( 0.06%) 0.0000 -0.4938 -0.0034 0.0000 -0.4096 0.0064 0.2966 0.0128 -0.7068 0.0030 0.0066 -0.0166 0.0106 -0.0033 -0.0125 ( 61.85%) -0.7864* H 5 s(100.00%) -1.0000 -0.0008 75. (0.00362) BD*( 1) C 4 - H 6 ( 38.38%) 0.6196* C 4 s( 23.89%)p 3.18( 76.04%)d 0.00( 0.06%) 0.0000 0.4888 0.0006 -0.0006 -0.8145 0.0100 -0.3113 -0.0090 -0.0000 -0.0000 0.0131 0.0000 -0.0000 0.0175 -0.0118 ( 61.62%) -0.7850* H 6 s(100.00%) 1.0000 -0.0000 76. (0.00776) BD*( 1) C 4 - H 7 ( 38.15%) 0.6177* C 4 s( 24.38%)p 3.10( 75.56%)d 0.00( 0.06%) 0.0000 -0.4938 -0.0034 0.0000 -0.4096 0.0064 0.2966 0.0128 0.7068 -0.0030 0.0066 0.0166 -0.0106 -0.0033 -0.0125 ( 61.85%) -0.7864* H 7 s(100.00%) -1.0000 -0.0008 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 270.0 90.0 271.5 1.5 90.0 86.0 4.0 2. BD ( 1) C 1 - H 10 144.7 144.7 144.2 142.5 1.4 -- -- -- 3. BD ( 1) C 1 - H 11 35.3 144.7 35.8 142.5 1.4 -- -- -- 4. BD ( 1) C 1 - H 12 90.0 19.5 90.0 21.7 2.2 -- -- -- 6. BD ( 2) C 2 - C 3 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - H 9 90.0 330.0 90.0 332.0 2.0 -- -- -- 8. BD ( 1) C 3 - C 4 90.0 270.0 90.0 266.0 4.0 90.0 91.5 1.5 9. BD ( 1) C 3 - H 8 90.0 150.0 90.0 152.0 2.0 -- -- -- 10. BD ( 1) C 4 - H 5 35.3 324.7 35.8 322.5 1.4 -- -- -- 11. BD ( 1) C 4 - H 6 90.0 199.5 90.0 201.7 2.2 -- -- -- 12. BD ( 1) C 4 - H 7 144.7 324.7 144.2 322.5 1.4 -- -- -- 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 / 37. RY*( 1) C 3 1.94 1.75 0.052 1. BD ( 1) C 1 - C 2 / 38. RY*( 2) C 3 0.57 1.32 0.024 1. BD ( 1) C 1 - C 2 / 66. BD*( 1) C 1 - H 10 0.52 1.06 0.021 1. BD ( 1) C 1 - C 2 / 67. BD*( 1) C 1 - H 11 0.52 1.06 0.021 1. BD ( 1) C 1 - C 2 / 68. BD*( 1) C 1 - H 12 0.60 1.06 0.023 1. BD ( 1) C 1 - C 2 / 69. BD*( 1) C 2 - C 3 2.46 1.33 0.051 1. BD ( 1) C 1 - C 2 / 72. BD*( 1) C 3 - C 4 4.29 1.03 0.060 2. BD ( 1) C 1 - H 10 / 29. RY*( 3) C 2 0.84 1.32 0.030 2. BD ( 1) C 1 - H 10 / 70. BD*( 2) C 2 - C 3 2.72 0.57 0.035 2. BD ( 1) C 1 - H 10 / 71. BD*( 1) C 2 - H 9 1.68 0.99 0.036 3. BD ( 1) C 1 - H 11 / 29. RY*( 3) C 2 0.84 1.32 0.030 3. BD ( 1) C 1 - H 11 / 70. BD*( 2) C 2 - C 3 2.72 0.57 0.035 3. BD ( 1) C 1 - H 11 / 71. BD*( 1) C 2 - H 9 1.68 0.99 0.036 4. BD ( 1) C 1 - H 12 / 69. BD*( 1) C 2 - C 3 3.07 1.22 0.055 5. BD ( 1) C 2 - C 3 / 17. RY*( 1) C 1 1.17 1.55 0.038 5. BD ( 1) C 2 - C 3 / 47. RY*( 1) C 4 1.17 1.55 0.038 5. BD ( 1) C 2 - C 3 / 65. BD*( 1) C 1 - C 2 1.77 1.17 0.041 5. BD ( 1) C 2 - C 3 / 68. BD*( 1) C 1 - H 12 0.74 1.20 0.027 5. BD ( 1) C 2 - C 3 / 71. BD*( 1) C 2 - H 9 1.57 1.23 0.039 5. BD ( 1) C 2 - C 3 / 72. BD*( 1) C 3 - C 4 1.77 1.17 0.041 5. BD ( 1) C 2 - C 3 / 73. BD*( 1) C 3 - H 8 1.57 1.23 0.039 5. BD ( 1) C 2 - C 3 / 75. BD*( 1) C 4 - H 6 0.74 1.20 0.027 6. BD ( 2) C 2 - C 3 / 18. RY*( 2) C 1 0.68 1.71 0.031 6. BD ( 2) C 2 - C 3 / 48. RY*( 2) C 4 0.68 1.71 0.031 6. BD ( 2) C 2 - C 3 / 66. BD*( 1) C 1 - H 10 1.95 0.72 0.034 6. BD ( 2) C 2 - C 3 / 67. BD*( 1) C 1 - H 11 1.95 0.72 0.034 6. BD ( 2) C 2 - C 3 / 74. BD*( 1) C 4 - H 5 1.95 0.72 0.034 6. BD ( 2) C 2 - C 3 / 76. BD*( 1) C 4 - H 7 1.95 0.72 0.034 7. BD ( 1) C 2 - H 9 / 17. RY*( 1) C 1 0.54 1.33 0.024 7. BD ( 1) C 2 - H 9 / 37. RY*( 1) C 3 1.01 1.66 0.037 7. BD ( 1) C 2 - H 9 / 38. RY*( 2) C 3 0.55 1.23 0.023 7. BD ( 1) C 2 - H 9 / 66. BD*( 1) C 1 - H 10 0.64 0.97 0.022 7. BD ( 1) C 2 - H 9 / 67. BD*( 1) C 1 - H 11 0.64 0.97 0.022 7. BD ( 1) C 2 - H 9 / 69. BD*( 1) C 2 - C 3 1.96 1.24 0.044 7. BD ( 1) C 2 - H 9 / 73. BD*( 1) C 3 - H 8 5.09 1.01 0.064 8. BD ( 1) C 3 - C 4 / 27. RY*( 1) C 2 1.94 1.75 0.052 8. BD ( 1) C 3 - C 4 / 28. RY*( 2) C 2 0.57 1.32 0.024 8. BD ( 1) C 3 - C 4 / 65. BD*( 1) C 1 - C 2 4.29 1.03 0.060 8. BD ( 1) C 3 - C 4 / 69. BD*( 1) C 2 - C 3 2.46 1.33 0.051 8. BD ( 1) C 3 - C 4 / 74. BD*( 1) C 4 - H 5 0.52 1.06 0.021 8. BD ( 1) C 3 - C 4 / 75. BD*( 1) C 4 - H 6 0.60 1.06 0.023 8. BD ( 1) C 3 - C 4 / 76. BD*( 1) C 4 - H 7 0.52 1.06 0.021 9. BD ( 1) C 3 - H 8 / 27. RY*( 1) C 2 1.01 1.66 0.037 9. BD ( 1) C 3 - H 8 / 28. RY*( 2) C 2 0.55 1.23 0.023 9. BD ( 1) C 3 - H 8 / 47. RY*( 1) C 4 0.54 1.33 0.024 9. BD ( 1) C 3 - H 8 / 69. BD*( 1) C 2 - C 3 1.96 1.24 0.044 9. BD ( 1) C 3 - H 8 / 71. BD*( 1) C 2 - H 9 5.09 1.01 0.064 9. BD ( 1) C 3 - H 8 / 74. BD*( 1) C 4 - H 5 0.64 0.97 0.022 9. BD ( 1) C 3 - H 8 / 76. BD*( 1) C 4 - H 7 0.64 0.97 0.022 10. BD ( 1) C 4 - H 5 / 39. RY*( 3) C 3 0.84 1.32 0.030 10. BD ( 1) C 4 - H 5 / 70. BD*( 2) C 2 - C 3 2.72 0.57 0.035 10. BD ( 1) C 4 - H 5 / 73. BD*( 1) C 3 - H 8 1.68 0.99 0.036 11. BD ( 1) C 4 - H 6 / 69. BD*( 1) C 2 - C 3 3.07 1.22 0.055 12. BD ( 1) C 4 - H 7 / 39. RY*( 3) C 3 0.84 1.32 0.030 12. BD ( 1) C 4 - H 7 / 70. BD*( 2) C 2 - C 3 2.72 0.57 0.035 12. BD ( 1) C 4 - H 7 / 73. BD*( 1) C 3 - H 8 1.68 0.99 0.036 14. CR ( 1) C 2 / 19. RY*( 3) C 1 1.21 10.73 0.102 14. CR ( 1) C 2 / 38. RY*( 2) C 3 3.18 10.74 0.165 14. CR ( 1) C 2 / 69. BD*( 1) C 2 - C 3 1.55 10.75 0.116 14. CR ( 1) C 2 / 72. BD*( 1) C 3 - C 4 0.91 10.46 0.087 14. CR ( 1) C 2 / 73. BD*( 1) C 3 - H 8 0.90 10.52 0.087 15. CR ( 1) C 3 / 28. RY*( 2) C 2 3.18 10.74 0.165 15. CR ( 1) C 3 / 49. RY*( 3) C 4 1.21 10.73 0.102 15. CR ( 1) C 3 / 65. BD*( 1) C 1 - C 2 0.91 10.46 0.087 15. CR ( 1) C 3 / 69. BD*( 1) C 2 - C 3 1.55 10.75 0.116 15. CR ( 1) C 3 / 71. BD*( 1) C 2 - H 9 0.90 10.52 0.087 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H8) 1. BD ( 1) C 1 - C 2 1.98571 -0.59309 72(v),69(g),37(v),68(g) 38(v),66(g),67(g) 2. BD ( 1) C 1 - H 10 1.98420 -0.48955 70(v),71(v),29(v) 3. BD ( 1) C 1 - H 11 1.98420 -0.48955 70(v),71(v),29(v) 4. BD ( 1) C 1 - H 12 1.99256 -0.48835 69(v) 5. BD ( 1) C 2 - C 3 1.98579 -0.72809 65(g),72(g),71(g),73(g) 17(v),47(v),68(v),75(v) 6. BD ( 2) C 2 - C 3 1.97580 -0.25254 66(v),67(v),74(v),76(v) 18(v),48(v) 7. BD ( 1) C 2 - H 9 1.98056 -0.50555 73(v),69(g),37(v),66(v) 67(v),38(v),17(v) 8. BD ( 1) C 3 - C 4 1.98571 -0.59309 65(v),69(g),27(v),75(g) 28(v),74(g),76(g) 9. BD ( 1) C 3 - H 8 1.98056 -0.50555 71(v),69(g),27(v),74(v) 76(v),28(v),47(v) 10. BD ( 1) C 4 - H 5 1.98420 -0.48955 70(v),73(v),39(v) 11. BD ( 1) C 4 - H 6 1.99256 -0.48835 69(v) 12. BD ( 1) C 4 - H 7 1.98420 -0.48955 70(v),73(v),39(v) 13. CR ( 1) C 1 1.99944 -10.03979 14. CR ( 1) C 2 1.99897 -10.01855 38(v),69(g),19(v),72(v) 73(v) 15. CR ( 1) C 3 1.99897 -10.01855 28(v),69(g),49(v),65(v) 71(v) 16. CR ( 1) C 4 1.99944 -10.03979 17. RY*( 1) C 1 0.00283 0.82452 18. RY*( 2) C 1 0.00075 1.45887 19. RY*( 3) C 1 0.00044 0.70988 20. RY*( 4) C 1 0.00003 1.94924 21. RY*( 5) C 1 0.00002 2.38932 22. RY*( 6) C 1 0.00000 1.87634 23. RY*( 7) C 1 0.00000 2.02062 24. RY*( 8) C 1 0.00000 3.37000 25. RY*( 9) C 1 0.00000 1.12262 26. RY*( 10) C 1 0.00000 1.97134 27. RY*( 1) C 2 0.00433 1.15418 28. RY*( 2) C 2 0.00197 0.72262 29. RY*( 3) C 2 0.00176 0.83275 30. RY*( 4) C 2 0.00036 1.48480 31. RY*( 5) C 2 0.00010 1.99720 32. RY*( 6) C 2 0.00004 2.90446 33. RY*( 7) C 2 0.00003 1.72599 34. RY*( 8) C 2 0.00000 3.27985 35. RY*( 9) C 2 0.00000 1.87771 36. RY*( 10) C 2 0.00001 2.29040 37. RY*( 1) C 3 0.00433 1.15418 38. RY*( 2) C 3 0.00197 0.72262 39. RY*( 3) C 3 0.00176 0.83275 40. RY*( 4) C 3 0.00036 1.48480 41. RY*( 5) C 3 0.00010 1.99720 42. RY*( 6) C 3 0.00004 2.90446 43. RY*( 7) C 3 0.00003 1.72599 44. RY*( 8) C 3 0.00000 3.27985 45. RY*( 9) C 3 0.00000 1.87771 46. RY*( 10) C 3 0.00001 2.29040 47. RY*( 1) C 4 0.00283 0.82452 48. RY*( 2) C 4 0.00075 1.45887 49. RY*( 3) C 4 0.00044 0.70988 50. RY*( 4) C 4 0.00003 1.94924 51. RY*( 5) C 4 0.00002 2.38932 52. RY*( 6) C 4 0.00000 1.87634 53. RY*( 7) C 4 0.00000 2.02062 54. RY*( 8) C 4 0.00000 3.37000 55. RY*( 9) C 4 0.00000 1.12262 56. RY*( 10) C 4 0.00000 1.97134 57. RY*( 1) H 5 0.00091 0.65309 58. RY*( 1) H 6 0.00082 0.64820 59. RY*( 1) H 7 0.00091 0.65309 60. RY*( 1) H 8 0.00118 0.60086 61. RY*( 1) H 9 0.00118 0.60086 62. RY*( 1) H 10 0.00091 0.65309 63. RY*( 1) H 11 0.00091 0.65309 64. RY*( 1) H 12 0.00082 0.64820 65. BD*( 1) C 1 - C 2 0.01097 0.44186 66. BD*( 1) C 1 - H 10 0.00776 0.46757 67. BD*( 1) C 1 - H 11 0.00776 0.46757 68. BD*( 1) C 1 - H 12 0.00362 0.46920 69. BD*( 1) C 2 - C 3 0.01492 0.73246 70. BD*( 2) C 2 - C 3 0.04347 0.08316 71. BD*( 1) C 2 - H 9 0.01776 0.50194 72. BD*( 1) C 3 - C 4 0.01097 0.44186 73. BD*( 1) C 3 - H 8 0.01776 0.50194 74. BD*( 1) C 4 - H 5 0.00776 0.46757 75. BD*( 1) C 4 - H 6 0.00362 0.46920 76. BD*( 1) C 4 - H 7 0.00776 0.46757 ------------------------------- Total Lewis 31.81286 ( 99.4152%) Valence non-Lewis 0.15412 ( 0.4816%) Rydberg non-Lewis 0.03302 ( 0.1032%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C4H8\AVANAARTSEN\11-Mar-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ methylpropene\\0,1\C\C,1,1.506937175\C,2,1.310019511,1,120.0048257\C,3 ,1.506937175,2,120.0048257,1,180.,0\H,4,1.090034027,3,109.4727675,2,59 .99993751,0\H,4,1.089978316,3,109.47122063,2,180.,0\H,4,1.090034027,3, 109.4727675,2,-59.99993751,0\H,3,1.079998009,2,119.996194,1,0.,0\H,2,1 .079998009,1,119.9989803,3,180.,0\H,1,1.090034027,2,109.4727675,3,-59. 99993751,0\H,1,1.090034027,2,109.4727675,3,59.99993751,0\H,1,1.0899783 16,2,109.47122063,3,180.,0\\Version=ES64L-G16RevB.01\State=1-AG\HF=-15 7.2153438\RMSD=2.236e-09\Dipole=0.,0.,0.\Quadrupole=0.7921459,-0.81072 59,0.01858,0.,-0.1740237,0.\PG=C02H [SGH(C4H4),X(H4)]\\@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 22:17:56 2019.