Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610646/Gau-31954.inp" -scrdir="/scratch/webmo-5066/610646/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31955. 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 12-Apr-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; ----- C6H10 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 C 4 B7 3 A6 2 D5 0 H 8 B8 4 A7 3 D6 0 H 8 B9 4 A8 3 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 5 D10 0 H 2 B13 1 A12 5 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.54012 B2 1.54257 B3 1.52543 B4 1.54257 B5 1.09979 B6 1.09564 B7 1.33328 B8 1.08777 B9 1.08777 B10 1.09979 B11 1.09564 B12 1.09507 B13 1.09816 B14 1.09507 B15 1.09816 A1 103.42475 A2 104.69055 A3 103.42475 A4 109.66252 A5 113.48059 A6 125.78572 A7 121.80362 A8 121.80362 A9 109.66252 A10 113.48059 A11 113.30011 A12 109.64736 A13 113.30011 A14 109.64736 D1 -31.93549 D2 39.60925 D3 85.49002 D4 -155.26435 D5 -167.75961 D6 1.21257 D7 -178.78743 D8 85.49002 D9 -155.26435 D10 162.3968 D11 -77.62645 D12 162.3968 D13 -77.62645 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 1.540120 3 6 0 1.500422 0.000000 1.898256 4 6 0 2.167424 -0.780518 0.770060 5 6 0 1.155940 -0.956592 -0.358136 6 1 0 0.789570 -1.993546 -0.364840 7 1 0 1.587898 -0.768258 -1.347258 8 6 0 3.421844 -1.232252 0.770060 9 1 0 4.083804 -1.086025 1.620743 10 1 0 3.838598 -1.766938 -0.080623 11 1 0 1.879275 1.032459 1.904960 12 1 0 1.713135 -0.420488 2.887378 13 1 0 -0.544647 0.845530 1.973273 14 1 0 -0.473316 -0.919563 1.909355 15 1 0 -0.958668 -0.304166 -0.433153 16 1 0 0.221619 1.010203 -0.369235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540120 0.000000 3 C 2.419637 1.542572 0.000000 4 C 2.428977 2.428977 1.525427 0.000000 5 C 1.542572 2.419637 2.474882 1.525427 0.000000 6 H 2.175030 2.868191 3.098570 2.158220 1.099794 7 H 2.219627 3.383577 3.336350 2.195230 1.095636 8 C 3.717587 3.717587 2.546200 1.333279 2.546200 9 H 4.525894 4.226512 2.816083 2.118846 3.536255 10 H 4.226512 4.525894 3.536255 2.118846 2.816083 11 H 2.868191 2.175030 1.099794 2.158220 3.098570 12 H 3.383577 2.219627 1.095636 2.195230 3.336350 13 H 2.214806 1.095072 2.214239 3.383354 3.402221 14 H 2.171465 1.098161 2.177466 2.879381 2.792376 15 H 1.095072 2.214806 3.402221 3.383354 2.214239 16 H 1.098161 2.171465 2.792376 2.879381 2.177466 6 7 8 9 10 6 H 0.000000 7 H 1.761761 0.000000 8 C 2.965878 2.839310 0.000000 9 H 3.951975 3.890958 1.087766 0.000000 10 H 3.070619 2.769002 1.087766 1.848896 0.000000 11 H 3.936515 3.728861 2.965878 3.070619 3.951975 12 H 3.728861 4.250737 2.839310 2.769002 3.890958 13 H 3.912449 4.263565 4.636588 5.027697 5.500574 14 H 2.814300 3.857075 4.070386 4.569283 4.823967 15 H 2.432079 2.745172 4.636588 5.500574 5.027697 16 H 3.056975 2.446665 4.070386 4.823967 4.569283 11 12 13 14 15 11 H 0.000000 12 H 1.761761 0.000000 13 H 2.432079 2.745172 0.000000 14 H 3.056975 2.446665 1.767690 0.000000 15 H 3.912449 4.263565 2.698907 2.470146 0.000000 16 H 2.814300 3.857075 2.470146 3.065763 1.767690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[C2(CC),X(C4H10)] Deg. of freedom 21 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.770060 -1.423570 2 6 0 0.000000 0.770060 -1.423570 3 6 0 0.508364 1.128196 -0.011893 4 6 0 0.000000 0.000000 0.880109 5 6 0 -0.508364 -1.128196 -0.011893 6 1 0 -1.608117 -1.134900 -0.005259 7 1 0 -0.184817 -2.117318 0.330706 8 6 0 0.000000 0.000000 2.213388 9 1 0 0.361859 0.850683 2.786651 10 1 0 -0.361859 -0.850683 2.786651 11 1 0 1.608117 1.134900 -0.005259 12 1 0 0.184817 2.117318 0.330706 13 1 0 0.610986 1.203213 -2.222480 14 1 0 -1.025540 1.139295 -1.557330 15 1 0 -0.610986 -1.203213 -2.222480 16 1 0 1.025540 -1.139295 -1.557330 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4771248 3.2368948 2.3317701 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 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 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 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted cartesian basis functions of B symmetry. There are 58 symmetry adapted basis functions of A symmetry. There are 52 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.0982462571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 110 RedAO= T EigKep= 3.23D-03 NBF= 58 52 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 58 52 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=27975177. 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) = -234.641135776 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18478 -10.17980 -10.17979 -10.17910 -10.17890 Alpha occ. eigenvalues -- -10.16248 -0.83469 -0.73755 -0.70809 -0.63530 Alpha occ. eigenvalues -- -0.57108 -0.51751 -0.47291 -0.46395 -0.41736 Alpha occ. eigenvalues -- -0.41205 -0.38079 -0.35627 -0.34042 -0.33257 Alpha occ. eigenvalues -- -0.32318 -0.31310 -0.23323 Alpha virt. eigenvalues -- 0.02211 0.09324 0.13132 0.13280 0.14575 Alpha virt. eigenvalues -- 0.15745 0.17249 0.17513 0.17607 0.19948 Alpha virt. eigenvalues -- 0.21634 0.22268 0.23873 0.26341 0.27872 Alpha virt. eigenvalues -- 0.34637 0.35400 0.52524 0.52569 0.53115 Alpha virt. eigenvalues -- 0.55159 0.57149 0.58793 0.62145 0.65875 Alpha virt. eigenvalues -- 0.66172 0.66646 0.68852 0.70279 0.74174 Alpha virt. eigenvalues -- 0.76498 0.81645 0.82775 0.84844 0.86054 Alpha virt. eigenvalues -- 0.86506 0.88394 0.89435 0.91102 0.94101 Alpha virt. eigenvalues -- 0.94904 0.95236 0.96433 1.06510 1.06685 Alpha virt. eigenvalues -- 1.19265 1.20657 1.22823 1.40912 1.42428 Alpha virt. eigenvalues -- 1.48691 1.60757 1.65764 1.69114 1.72232 Alpha virt. eigenvalues -- 1.78918 1.79109 1.81162 1.86172 1.90135 Alpha virt. eigenvalues -- 1.98300 1.99383 2.01928 2.02601 2.06177 Alpha virt. eigenvalues -- 2.13605 2.14953 2.21827 2.28639 2.29775 Alpha virt. eigenvalues -- 2.31590 2.33326 2.42195 2.44923 2.55723 Alpha virt. eigenvalues -- 2.55892 2.59042 2.63482 2.71954 2.90926 Alpha virt. eigenvalues -- 3.00386 4.12609 4.17162 4.27462 4.28043 Alpha virt. eigenvalues -- 4.54863 4.59769 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18478 -10.17980 -10.17979 -10.17910 -10.17890 1 1 C 1S 0.00022 -0.08109 0.09905 0.69511 0.69758 2 2S -0.00005 -0.00414 0.00458 0.03510 0.03544 3 2PX -0.00003 -0.00007 -0.00003 0.00008 0.00002 4 2PY 0.00005 -0.00006 -0.00010 0.00007 0.00008 5 2PZ -0.00007 -0.00002 -0.00002 0.00010 0.00010 6 3S -0.00050 -0.00102 0.00275 -0.01145 -0.01780 7 3PX 0.00039 0.00081 -0.00028 0.00006 0.00002 8 3PY -0.00003 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1S 0.03186 0.01071 0.05928 0.02671 0.03293 98 2S 0.01814 0.00679 0.03803 0.01596 0.01153 99 11 H 1S -0.00000 -0.00001 0.00000 -0.00000 -0.00003 100 2S 0.00003 -0.00084 0.00029 0.00004 -0.00004 101 12 H 1S -0.00000 0.00000 -0.00001 -0.00000 -0.00015 102 2S -0.00015 0.00009 -0.00037 -0.00032 -0.00083 103 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 105 14 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00010 107 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 108 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 109 16 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 -0.00010 86 87 88 89 90 86 3PX 0.17969 87 3PY -0.00000 0.07546 88 3PZ 0.00000 0.00000 0.07905 89 4XX 0.00000 0.00000 0.00000 0.00075 90 4YY 0.00000 0.00000 0.00000 0.00008 0.00095 91 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00010 92 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00531 0.02888 0.01689 -0.00055 0.00217 96 2S 0.00503 0.02784 0.01535 -0.00023 0.00203 97 10 H 1S 0.00531 0.02888 0.01689 -0.00055 0.00217 98 2S 0.00503 0.02784 0.01535 -0.00023 0.00203 99 11 H 1S -0.00086 0.00017 -0.00001 0.00000 -0.00000 100 2S -0.00525 0.00134 0.00003 0.00001 -0.00000 101 12 H 1S 0.00008 -0.00074 0.00009 -0.00000 0.00000 102 2S 0.00045 -0.00290 -0.00010 -0.00000 0.00003 103 13 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 104 2S -0.00001 0.00001 -0.00012 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00000 106 2S 0.00007 0.00003 -0.00011 0.00000 -0.00000 107 15 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 108 2S -0.00001 0.00001 -0.00012 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00000 110 2S 0.00007 0.00003 -0.00011 0.00000 -0.00000 91 92 93 94 95 91 4ZZ 0.00059 92 4XY -0.00000 0.00043 93 4XZ 0.00000 0.00000 0.00072 94 4YZ 0.00000 0.00000 0.00000 0.00158 95 9 H 1S -0.00061 0.00093 0.00053 0.00296 0.21403 96 2S -0.00098 0.00012 0.00013 0.00072 0.11054 97 10 H 1S -0.00061 0.00093 0.00053 0.00296 -0.00051 98 2S -0.00098 0.00012 0.00013 0.00072 -0.00854 99 11 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 100 2S -0.00000 0.00000 -0.00003 -0.00001 0.00005 101 12 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 102 2S -0.00001 0.00000 0.00000 -0.00004 0.00018 103 13 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 105 14 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 106 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 107 15 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 110 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 96 97 98 99 100 96 2S 0.14932 97 10 H 1S -0.00854 0.21403 98 2S -0.02851 0.11054 0.14932 99 11 H 1S 0.00006 -0.00000 -0.00000 0.21388 100 2S 0.00083 -0.00000 -0.00016 0.11191 0.15414 101 12 H 1S 0.00019 0.00000 0.00000 -0.00047 -0.00739 102 2S 0.00235 -0.00000 -0.00008 -0.00675 -0.02001 103 13 H 1S -0.00000 0.00000 0.00000 -0.00002 -0.00102 104 2S -0.00000 0.00000 0.00000 -0.00094 -0.00453 105 14 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00041 106 2S -0.00000 -0.00000 -0.00000 0.00040 0.00454 107 15 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 108 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 109 16 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00017 110 2S -0.00000 -0.00000 -0.00000 0.00015 0.00212 101 102 103 104 105 101 12 H 1S 0.21405 102 2S 0.10954 0.14550 103 13 H 1S 0.00000 0.00014 0.21452 104 2S 0.00014 0.00142 0.11243 0.15254 105 14 H 1S -0.00002 -0.00086 -0.00049 -0.00703 0.21428 106 2S -0.00100 -0.00436 -0.00757 -0.02140 0.11348 107 15 H 1S -0.00000 -0.00000 -0.00000 0.00007 -0.00001 108 2S -0.00000 -0.00015 0.00007 0.00102 -0.00078 109 16 H 1S 0.00000 0.00000 -0.00001 -0.00078 0.00000 110 2S -0.00000 -0.00006 -0.00086 -0.00415 0.00041 106 107 108 109 110 106 2S 0.15781 107 15 H 1S -0.00086 0.21452 108 2S -0.00415 0.11243 0.15254 109 16 H 1S 0.00041 -0.00049 -0.00703 0.21428 110 2S 0.00467 -0.00757 -0.02140 0.11348 0.15781 Gross orbital populations: 1 1 1 C 1S 1.99214 2 2S 0.68039 3 2PX 0.71304 4 2PY 0.68818 5 2PZ 0.69790 6 3S 0.60228 7 3PX 0.33335 8 3PY 0.26143 9 3PZ 0.28251 10 4XX 0.00605 11 4YY -0.00312 12 4ZZ 0.00119 13 4XY 0.00674 14 4XZ 0.00742 15 4YZ 0.00736 16 2 C 1S 1.99214 17 2S 0.68039 18 2PX 0.71304 19 2PY 0.68818 20 2PZ 0.69790 21 3S 0.60228 22 3PX 0.33335 23 3PY 0.26143 24 3PZ 0.28251 25 4XX 0.00605 26 4YY -0.00312 27 4ZZ 0.00119 28 4XY 0.00674 29 4XZ 0.00742 30 4YZ 0.00736 31 3 C 1S 1.99216 32 2S 0.68090 33 2PX 0.71245 34 2PY 0.71094 35 2PZ 0.68690 36 3S 0.60203 37 3PX 0.32835 38 3PY 0.30967 39 3PZ 0.27113 40 4XX 0.00784 41 4YY 0.00576 42 4ZZ -0.00550 43 4XY 0.00391 44 4XZ 0.00502 45 4YZ 0.00950 46 4 C 1S 1.99197 47 2S 0.71677 48 2PX 0.57616 49 2PY 0.67090 50 2PZ 0.78029 51 3S 0.45526 52 3PX 0.33130 53 3PY 0.18275 54 3PZ 0.07871 55 4XX -0.02012 56 4YY -0.00672 57 4ZZ 0.00353 58 4XY 0.00349 59 4XZ 0.00900 60 4YZ 0.01436 61 5 C 1S 1.99216 62 2S 0.68090 63 2PX 0.71245 64 2PY 0.71094 65 2PZ 0.68690 66 3S 0.60203 67 3PX 0.32835 68 3PY 0.30967 69 3PZ 0.27113 70 4XX 0.00784 71 4YY 0.00576 72 4ZZ -0.00550 73 4XY 0.00391 74 4XZ 0.00502 75 4YZ 0.00950 76 6 H 1S 0.52705 77 2S 0.32160 78 7 H 1S 0.52852 79 2S 0.32415 80 8 C 1S 1.99167 81 2S 0.69425 82 2PX 0.60916 83 2PY 0.70293 84 2PZ 0.76221 85 3S 0.60924 86 3PX 0.45834 87 3PY 0.31347 88 3PZ 0.26624 89 4XX -0.02122 90 4YY 0.00558 91 4ZZ 0.00561 92 4XY 0.00256 93 4XZ 0.00605 94 4YZ 0.01279 95 9 H 1S 0.52907 96 2S 0.34211 97 10 H 1S 0.52907 98 2S 0.34211 99 11 H 1S 0.52705 100 2S 0.32160 101 12 H 1S 0.52852 102 2S 0.32415 103 13 H 1S 0.53079 104 2S 0.33428 105 14 H 1S 0.53053 106 2S 0.33070 107 15 H 1S 0.53079 108 2S 0.33428 109 16 H 1S 0.53053 110 2S 0.33070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038993 0.380263 -0.070500 -0.048476 0.360035 -0.038582 2 C 0.380263 5.038993 0.360035 -0.048476 -0.070500 -0.000653 3 C -0.070500 0.360035 5.107602 0.402191 -0.096109 0.002655 4 C -0.048476 -0.048476 0.402191 4.583800 0.402191 -0.033411 5 C 0.360035 -0.070500 -0.096109 0.402191 5.107602 0.364866 6 H -0.038582 -0.000653 0.002655 -0.033411 0.364866 0.591831 7 H -0.028636 0.004648 0.005554 -0.029541 0.363906 -0.034618 8 C 0.005782 0.005782 -0.056883 0.662965 -0.056883 -0.005163 9 H -0.000199 0.000127 -0.010681 -0.020858 0.005903 -0.000161 10 H 0.000127 -0.000199 0.005903 -0.020858 -0.010681 0.000942 11 H -0.000653 -0.038582 0.364866 -0.033411 0.002655 -0.000047 12 H 0.004648 -0.028636 0.363906 -0.029541 0.005554 -0.000188 13 H -0.029912 0.367936 -0.027556 0.003518 0.005548 -0.000116 14 H -0.040308 0.376344 -0.035607 -0.002981 0.000143 0.002447 15 H 0.367936 -0.029912 0.005548 0.003518 -0.027556 -0.006505 16 H 0.376344 -0.040308 0.000143 -0.002981 -0.035607 0.005356 7 8 9 10 11 12 1 C -0.028636 0.005782 -0.000199 0.000127 -0.000653 0.004648 2 C 0.004648 0.005782 0.000127 -0.000199 -0.038582 -0.028636 3 C 0.005554 -0.056883 -0.010681 0.005903 0.364866 0.363906 4 C -0.029541 0.662965 -0.020858 -0.020858 -0.033411 -0.029541 5 C 0.363906 -0.056883 0.005903 -0.010681 0.002655 0.005554 6 H -0.034618 -0.005163 -0.000161 0.000942 -0.000047 -0.000188 7 H 0.578637 -0.004875 -0.000082 0.002723 -0.000188 -0.000106 8 C -0.004875 5.168507 0.355133 0.355133 -0.005163 -0.004875 9 H -0.000082 0.355133 0.584430 -0.046087 0.000942 0.002723 10 H 0.002723 0.355133 -0.046087 0.584430 -0.000161 -0.000082 11 H -0.000188 -0.005163 0.000942 -0.000161 0.591831 -0.034618 12 H -0.000106 -0.004875 0.002723 -0.000082 -0.034618 0.578637 13 H -0.000154 -0.000179 -0.000003 0.000003 -0.006505 0.001699 14 H -0.000063 -0.000107 -0.000004 -0.000002 0.005356 -0.006234 15 H 0.001699 -0.000179 0.000003 -0.000003 -0.000116 -0.000154 16 H -0.006234 -0.000107 -0.000002 -0.000004 0.002447 -0.000063 13 14 15 16 1 C -0.029912 -0.040308 0.367936 0.376344 2 C 0.367936 0.376344 -0.029912 -0.040308 3 C -0.027556 -0.035607 0.005548 0.000143 4 C 0.003518 -0.002981 0.003518 -0.002981 5 C 0.005548 0.000143 -0.027556 -0.035607 6 H -0.000116 0.002447 -0.006505 0.005356 7 H -0.000154 -0.000063 0.001699 -0.006234 8 C -0.000179 -0.000107 -0.000179 -0.000107 9 H -0.000003 -0.000004 0.000003 -0.000002 10 H 0.000003 -0.000002 -0.000003 -0.000004 11 H -0.006505 0.005356 -0.000116 0.002447 12 H 0.001699 -0.006234 -0.000154 -0.000063 13 H 0.591931 -0.036493 0.001153 -0.005800 14 H -0.036493 0.599044 -0.005800 0.005493 15 H 0.001153 -0.005800 0.591931 -0.036493 16 H -0.005800 0.005493 -0.036493 0.599044 Mulliken charges: 1 1 C -0.276864 2 C -0.276864 3 C -0.321068 4 C 0.212352 5 C -0.321068 6 H 0.151349 7 H 0.147331 8 C -0.418887 9 H 0.128817 10 H 0.128817 11 H 0.151349 12 H 0.147331 13 H 0.134931 14 H 0.138772 15 H 0.134931 16 H 0.138772 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003161 2 C -0.003161 3 C -0.022389 4 C 0.212352 5 C -0.022389 8 C -0.161252 Electronic spatial extent (au): = 588.9522 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5884 Tot= 0.5884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2743 YY= -37.2178 ZZ= -38.6215 XY= 0.7660 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2365 YY= 0.8201 ZZ= -0.5836 XY= 0.7660 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.1116 XYY= 0.0000 XXY= 0.0000 XXZ= -3.1391 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5131 XYZ= 1.2489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.9342 YYYY= -233.7464 ZZZZ= -473.5931 XXXY= -26.0598 XXXZ= -0.0000 YYYX= -28.2680 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -55.0559 XXZZ= -98.5368 YYZZ= -116.0638 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -3.9050 N-N= 2.340982462571D+02 E-N=-1.010409450438D+03 KE= 2.322779012007D+02 Symmetry A KE= 1.500294601355D+02 Symmetry B KE= 8.224844106526D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184782 15.881959 2 O -10.179801 15.884525 3 O -10.179794 15.884035 4 O -10.179104 15.883710 5 O -10.178901 15.888067 6 O -10.162485 15.878970 7 O -0.834686 1.337026 8 O -0.737548 1.508153 9 O -0.708086 1.392506 10 O -0.635303 1.447813 11 O -0.571084 1.280921 12 O -0.517506 1.249937 13 O -0.472906 0.876555 14 O -0.463949 1.123196 15 O -0.417359 1.038318 16 O -0.412055 0.983627 17 O -0.380791 1.017455 18 O -0.356269 1.436090 19 O -0.340419 1.304833 20 O -0.332573 1.292588 21 O -0.323180 1.107626 22 O -0.313099 1.306690 23 O -0.233225 1.134351 24 V 0.022109 1.183484 25 V 0.093241 0.889685 26 V 0.131320 1.058606 27 V 0.132797 0.935103 28 V 0.145747 0.953611 29 V 0.157448 1.238386 30 V 0.172488 0.987717 31 V 0.175131 1.172023 32 V 0.176071 1.120860 33 V 0.199482 1.251969 34 V 0.216340 1.212880 35 V 0.222683 1.140421 36 V 0.238730 1.285396 37 V 0.263410 1.465461 38 V 0.278725 1.774055 39 V 0.346372 1.610130 40 V 0.353995 1.139046 41 V 0.525242 2.096015 42 V 0.525689 1.790695 43 V 0.531154 1.765654 44 V 0.551592 1.691739 45 V 0.571492 1.931166 46 V 0.587925 2.076447 47 V 0.621449 2.161984 48 V 0.658753 2.139559 49 V 0.661717 2.644639 50 V 0.666457 2.035762 51 V 0.688521 2.497004 52 V 0.702786 2.583669 53 V 0.741737 2.262418 54 V 0.764979 1.791658 55 V 0.816452 2.350369 56 V 0.827745 2.619620 57 V 0.848442 2.687687 58 V 0.860542 2.616501 59 V 0.865060 2.657628 60 V 0.883938 2.639284 61 V 0.894347 2.632145 62 V 0.911017 2.607707 63 V 0.941010 2.578982 64 V 0.949042 2.645287 65 V 0.952359 2.744298 66 V 0.964331 2.703864 67 V 1.065104 2.091712 68 V 1.066851 2.073786 69 V 1.192652 2.512913 70 V 1.206570 2.275866 71 V 1.228231 2.283698 72 V 1.409121 2.525196 73 V 1.424280 2.547877 74 V 1.486914 2.519639 75 V 1.607570 2.740065 76 V 1.657645 2.738472 77 V 1.691138 2.798064 78 V 1.722316 2.870367 79 V 1.789176 2.964295 80 V 1.791090 3.175395 81 V 1.811619 3.222090 82 V 1.861723 3.022464 83 V 1.901351 3.139241 84 V 1.982996 3.300374 85 V 1.993826 3.339003 86 V 2.019282 3.364529 87 V 2.026013 3.481689 88 V 2.061766 3.380668 89 V 2.136047 3.426718 90 V 2.149534 3.450162 91 V 2.218272 3.519722 92 V 2.286390 3.651580 93 V 2.297748 3.590114 94 V 2.315902 3.719863 95 V 2.333259 3.804244 96 V 2.421947 3.906327 97 V 2.449230 3.834002 98 V 2.557235 3.879574 99 V 2.558919 3.948366 100 V 2.590418 4.176826 101 V 2.634821 4.236374 102 V 2.719543 4.321432 103 V 2.909261 4.837093 104 V 3.003859 4.634662 105 V 4.126086 10.144061 106 V 4.171616 10.186442 107 V 4.274623 10.200954 108 V 4.280429 10.340031 109 V 4.548631 10.465366 110 V 4.597687 10.429908 Total kinetic energy from orbitals= 2.322779012007D+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: C6H10 Storage needed: 37194 in NPA, 49001 in NBO ( 104856160 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99935 -10.04443 2 C 1 S Val( 2S) 1.04216 -0.23140 3 C 1 S Ryd( 3S) 0.00049 1.45606 4 C 1 S Ryd( 4S) 0.00002 4.24040 5 C 1 px Val( 2p) 1.22176 -0.07192 6 C 1 px Ryd( 3p) 0.00286 0.81371 7 C 1 py Val( 2p) 1.06978 -0.06522 8 C 1 py Ryd( 3p) 0.00173 0.62428 9 C 1 pz Val( 2p) 1.11400 -0.06503 10 C 1 pz Ryd( 3p) 0.00242 0.69444 11 C 1 dxy Ryd( 3d) 0.00060 2.00713 12 C 1 dxz Ryd( 3d) 0.00067 2.10009 13 C 1 dyz Ryd( 3d) 0.00066 2.00810 14 C 1 dx2y2 Ryd( 3d) 0.00083 2.21860 15 C 1 dz2 Ryd( 3d) 0.00080 2.20623 16 C 2 S Cor( 1S) 1.99935 -10.04443 17 C 2 S Val( 2S) 1.04216 -0.23140 18 C 2 S Ryd( 3S) 0.00049 1.45606 19 C 2 S Ryd( 4S) 0.00002 4.24040 20 C 2 px Val( 2p) 1.22176 -0.07192 21 C 2 px Ryd( 3p) 0.00286 0.81371 22 C 2 py Val( 2p) 1.06978 -0.06522 23 C 2 py Ryd( 3p) 0.00173 0.62428 24 C 2 pz Val( 2p) 1.11400 -0.06503 25 C 2 pz Ryd( 3p) 0.00242 0.69444 26 C 2 dxy Ryd( 3d) 0.00060 2.00713 27 C 2 dxz Ryd( 3d) 0.00067 2.10009 28 C 2 dyz Ryd( 3d) 0.00066 2.00810 29 C 2 dx2y2 Ryd( 3d) 0.00083 2.21860 30 C 2 dz2 Ryd( 3d) 0.00080 2.20623 31 C 3 S Cor( 1S) 1.99926 -10.04171 32 C 3 S Val( 2S) 1.04011 -0.22500 33 C 3 S Ryd( 3S) 0.00052 1.46712 34 C 3 S Ryd( 4S) 0.00002 4.26907 35 C 3 px Val( 2p) 1.21305 -0.07338 36 C 3 px Ryd( 3p) 0.00137 0.73722 37 C 3 py Val( 2p) 1.17492 -0.06686 38 C 3 py Ryd( 3p) 0.00260 0.70976 39 C 3 pz Val( 2p) 1.04687 -0.06523 40 C 3 pz Ryd( 3p) 0.00215 0.66630 41 C 3 dxy Ryd( 3d) 0.00037 2.04399 42 C 3 dxz Ryd( 3d) 0.00043 1.99965 43 C 3 dyz Ryd( 3d) 0.00083 2.16594 44 C 3 dx2y2 Ryd( 3d) 0.00115 2.21581 45 C 3 dz2 Ryd( 3d) 0.00081 2.21105 46 C 4 S Cor( 1S) 1.99909 -10.03747 47 C 4 S Val( 2S) 0.90402 -0.14343 48 C 4 S Ryd( 3S) 0.00185 0.99452 49 C 4 S Ryd( 4S) 0.00005 4.26089 50 C 4 px Val( 2p) 0.98255 -0.07130 51 C 4 px Ryd( 3p) 0.00282 0.75651 52 C 4 py Val( 2p) 1.01233 -0.03708 53 C 4 py Ryd( 3p) 0.00329 0.95689 54 C 4 pz Val( 2p) 1.10279 -0.03575 55 C 4 pz Ryd( 3p) 0.00528 0.97716 56 C 4 dxy Ryd( 3d) 0.00032 2.07421 57 C 4 dxz Ryd( 3d) 0.00080 2.07809 58 C 4 dyz Ryd( 3d) 0.00081 2.35941 59 C 4 dx2y2 Ryd( 3d) 0.00040 2.03045 60 C 4 dz2 Ryd( 3d) 0.00063 2.51001 61 C 5 S Cor( 1S) 1.99926 -10.04171 62 C 5 S Val( 2S) 1.04011 -0.22500 63 C 5 S Ryd( 3S) 0.00052 1.46712 64 C 5 S Ryd( 4S) 0.00002 4.26907 65 C 5 px Val( 2p) 1.21305 -0.07338 66 C 5 px Ryd( 3p) 0.00137 0.73722 67 C 5 py Val( 2p) 1.17492 -0.06686 68 C 5 py Ryd( 3p) 0.00260 0.70976 69 C 5 pz Val( 2p) 1.04687 -0.06523 70 C 5 pz Ryd( 3p) 0.00215 0.66630 71 C 5 dxy Ryd( 3d) 0.00037 2.04399 72 C 5 dxz Ryd( 3d) 0.00043 1.99965 73 C 5 dyz Ryd( 3d) 0.00083 2.16594 74 C 5 dx2y2 Ryd( 3d) 0.00115 2.21581 75 C 5 dz2 Ryd( 3d) 0.00081 2.21105 76 H 6 S Val( 1S) 0.75505 0.09257 77 H 6 S Ryd( 2S) 0.00145 0.66220 78 H 7 S Val( 1S) 0.75148 0.10369 79 H 7 S Ryd( 2S) 0.00096 0.64118 80 C 8 S Cor( 1S) 1.99894 -10.01798 81 C 8 S Val( 2S) 1.03555 -0.18043 82 C 8 S Ryd( 3S) 0.00071 1.26928 83 C 8 S Ryd( 4S) 0.00002 3.83372 84 C 8 px Val( 2p) 1.07479 -0.08324 85 C 8 px Ryd( 3p) 0.00131 0.66112 86 C 8 py Val( 2p) 1.18459 -0.03908 87 C 8 py Ryd( 3p) 0.00293 0.93634 88 C 8 pz Val( 2p) 1.13750 -0.02200 89 C 8 pz Ryd( 3p) 0.00221 0.55216 90 C 8 dxy Ryd( 3d) 0.00036 1.89989 91 C 8 dxz Ryd( 3d) 0.00068 2.03195 92 C 8 dyz Ryd( 3d) 0.00091 2.27335 93 C 8 dx2y2 Ryd( 3d) 0.00034 1.88261 94 C 8 dz2 Ryd( 3d) 0.00046 2.41035 95 H 9 S Val( 1S) 0.78555 0.09502 96 H 9 S Ryd( 2S) 0.00092 0.62258 97 H 10 S Val( 1S) 0.78555 0.09502 98 H 10 S Ryd( 2S) 0.00092 0.62258 99 H 11 S Val( 1S) 0.75505 0.09257 100 H 11 S Ryd( 2S) 0.00145 0.66220 101 H 12 S Val( 1S) 0.75148 0.10369 102 H 12 S Ryd( 2S) 0.00096 0.64118 103 H 13 S Val( 1S) 0.76008 0.10436 104 H 13 S Ryd( 2S) 0.00093 0.63325 105 H 14 S Val( 1S) 0.77024 0.09378 106 H 14 S Ryd( 2S) 0.00157 0.65785 107 H 15 S Val( 1S) 0.76008 0.10436 108 H 15 S Ryd( 2S) 0.00093 0.63325 109 H 16 S Val( 1S) 0.77024 0.09378 110 H 16 S Ryd( 2S) 0.00157 0.65785 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.45813 1.99935 4.44769 0.01108 6.45813 C 2 -0.45813 1.99935 4.44769 0.01108 6.45813 C 3 -0.48447 1.99926 4.47496 0.01026 6.48447 C 4 -0.01703 1.99909 4.00169 0.01625 6.01703 C 5 -0.48447 1.99926 4.47496 0.01026 6.48447 H 6 0.24351 0.00000 0.75505 0.00145 0.75649 H 7 0.24756 0.00000 0.75148 0.00096 0.75244 C 8 -0.44132 1.99894 4.43243 0.00994 6.44132 H 9 0.21353 0.00000 0.78555 0.00092 0.78647 H 10 0.21353 0.00000 0.78555 0.00092 0.78647 H 11 0.24351 0.00000 0.75505 0.00145 0.75649 H 12 0.24756 0.00000 0.75148 0.00096 0.75244 H 13 0.23899 0.00000 0.76008 0.00093 0.76101 H 14 0.22819 0.00000 0.77024 0.00157 0.77181 H 15 0.23899 0.00000 0.76008 0.00093 0.76101 H 16 0.22819 0.00000 0.77024 0.00157 0.77181 ======================================================================= * Total * -0.00000 11.99526 33.92421 0.08053 46.00000 Natural Population -------------------------------------------------------- Core 11.99526 ( 99.9605% of 12) Valence 33.92421 ( 99.7771% of 34) Natural Minimal Basis 45.91947 ( 99.8249% of 46) Natural Rydberg Basis 0.08053 ( 0.1751% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 2 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 3 [core]2S( 1.04)2p( 3.43)3p( 0.01) C 4 [core]2S( 0.90)2p( 3.10)3p( 0.01) C 5 [core]2S( 1.04)2p( 3.43)3p( 0.01) H 6 1S( 0.76) H 7 1S( 0.75) C 8 [core]2S( 1.04)2p( 3.40)3p( 0.01) H 9 1S( 0.79) H 10 1S( 0.79) H 11 1S( 0.76) H 12 1S( 0.75) H 13 1S( 0.76) H 14 1S( 0.77) H 15 1S( 0.76) H 16 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 45.68140 0.31860 6 17 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 8 -------------------------------------------------------- Core 11.99527 ( 99.961% of 12) Valence Lewis 33.68613 ( 99.077% of 34) ================== ============================ Total Lewis 45.68140 ( 99.307% of 46) ----------------------------------------------------- Valence non-Lewis 0.26559 ( 0.577% of 46) Rydberg non-Lewis 0.05301 ( 0.115% of 46) ================== ============================ Total non-Lewis 0.31860 ( 0.693% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98497) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 26.05%)p 2.84( 73.91%)d 0.00( 0.04%) 0.0002 0.5104 -0.0036 0.0015 0.0002 -0.0036 0.8573 0.0045 -0.0572 -0.0279 -0.0003 -0.0004 0.0010 -0.0177 -0.0102 ( 50.00%) 0.7071* C 2 s( 26.05%)p 2.84( 73.91%)d 0.00( 0.04%) 0.0002 0.5104 -0.0036 0.0015 -0.0002 0.0036 -0.8573 -0.0045 -0.0572 -0.0279 -0.0003 0.0004 -0.0010 -0.0177 -0.0102 2. (1.98445) BD ( 1) C 1 - C 5 ( 49.70%) 0.7050* C 1 s( 25.90%)p 2.86( 74.05%)d 0.00( 0.04%) 0.0002 0.5089 -0.0046 0.0014 -0.2932 -0.0114 -0.2515 -0.0255 0.7684 -0.0050 0.0024 -0.0112 -0.0068 0.0011 0.0164 ( 50.30%) 0.7092* C 5 s( 26.21%)p 2.81( 73.75%)d 0.00( 0.04%) 0.0001 0.5119 -0.0064 0.0016 0.2745 0.0012 0.1463 -0.0234 -0.8000 -0.0095 0.0032 -0.0103 -0.0086 0.0013 0.0150 3. (1.98598) BD ( 1) C 1 - H 15 ( 62.03%) 0.7876* C 1 s( 24.78%)p 3.03( 75.15%)d 0.00( 0.06%) 0.0000 -0.4978 0.0016 0.0009 0.4928 -0.0173 0.3379 0.0021 0.6279 -0.0026 -0.0092 -0.0177 -0.0130 -0.0037 -0.0072 ( 37.97%) 0.6162* H 15 s(100.00%) -1.0000 -0.0011 4. (1.98347) BD ( 1) C 1 - H 16 ( 61.58%) 0.7848* C 1 s( 23.18%)p 3.31( 76.75%)d 0.00( 0.07%) -0.0001 0.4814 0.0079 -0.0014 0.8185 -0.0108 -0.2940 -0.0115 -0.1031 -0.0185 -0.0134 -0.0034 0.0018 0.0180 -0.0128 ( 38.42%) 0.6198* H 16 s(100.00%) 1.0000 0.0024 5. (1.98445) BD ( 1) C 2 - C 3 ( 49.70%) 0.7050* C 2 s( 25.90%)p 2.86( 74.05%)d 0.00( 0.04%) 0.0002 0.5089 -0.0046 0.0014 0.2932 0.0114 0.2515 0.0255 0.7684 -0.0050 0.0024 0.0112 0.0068 0.0011 0.0164 ( 50.30%) 0.7092* C 3 s( 26.21%)p 2.81( 73.75%)d 0.00( 0.04%) 0.0001 0.5119 -0.0064 0.0016 -0.2745 -0.0012 -0.1463 0.0234 -0.8000 -0.0095 0.0032 0.0103 0.0086 0.0013 0.0150 6. (1.98598) BD ( 1) C 2 - H 13 ( 62.03%) 0.7876* C 2 s( 24.78%)p 3.03( 75.15%)d 0.00( 0.06%) 0.0000 -0.4978 0.0016 0.0009 -0.4928 0.0173 -0.3379 -0.0021 0.6279 -0.0026 -0.0092 0.0177 0.0130 -0.0037 -0.0072 ( 37.97%) 0.6162* H 13 s(100.00%) -1.0000 -0.0011 7. (1.98347) BD ( 1) C 2 - H 14 ( 61.58%) 0.7848* C 2 s( 23.18%)p 3.31( 76.75%)d 0.00( 0.07%) 0.0001 -0.4814 -0.0079 0.0014 0.8185 -0.0108 -0.2940 -0.0115 0.1031 0.0185 0.0134 -0.0034 0.0018 -0.0180 0.0128 ( 38.42%) 0.6198* H 14 s(100.00%) -1.0000 -0.0024 8. (1.97775) BD ( 1) C 3 - C 4 ( 50.12%) 0.7080* C 3 s( 26.46%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0002 0.5143 -0.0038 0.0011 -0.2817 0.0017 -0.6063 0.0071 0.5365 0.0136 0.0094 -0.0075 -0.0164 -0.0082 -0.0006 ( 49.88%) 0.7062* C 4 s( 29.84%)p 2.35( 70.12%)d 0.00( 0.04%) -0.0002 0.5462 0.0112 -0.0006 0.2836 0.0048 0.6475 0.0074 -0.4481 0.0246 0.0092 -0.0062 -0.0141 -0.0085 0.0015 9. (1.97191) BD ( 1) C 3 - H 11 ( 62.17%) 0.7885* C 3 s( 22.75%)p 3.39( 77.19%)d 0.00( 0.06%) -0.0001 0.4769 0.0079 -0.0012 0.8783 -0.0026 0.0000 0.0202 0.0040 0.0066 -0.0020 0.0008 0.0003 0.0213 -0.0135 ( 37.83%) 0.6151* H 11 s(100.00%) 1.0000 0.0024 10. (1.98073) BD ( 1) C 3 - H 12 ( 62.40%) 0.7899* C 3 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) -0.0001 0.4953 0.0001 -0.0010 -0.2699 0.0136 0.7810 -0.0030 0.2665 -0.0048 -0.0106 -0.0044 0.0127 -0.0147 -0.0092 ( 37.60%) 0.6132* H 12 s(100.00%) 1.0000 0.0013 11. (1.97775) BD ( 1) C 4 - C 5 ( 49.88%) 0.7062* C 4 s( 29.84%)p 2.35( 70.12%)d 0.00( 0.04%) -0.0002 0.5462 0.0112 -0.0006 -0.2836 -0.0048 -0.6475 -0.0074 -0.4481 0.0246 0.0092 0.0062 0.0141 -0.0085 0.0015 ( 50.12%) 0.7080* C 5 s( 26.46%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0002 0.5143 -0.0038 0.0011 0.2817 -0.0017 0.6063 -0.0071 0.5365 0.0136 0.0094 0.0075 0.0164 -0.0082 -0.0006 12. (1.98816) BD ( 1) C 4 - C 8 ( 51.52%) 0.7178* C 4 s( 40.15%)p 1.49( 59.82%)d 0.00( 0.03%) 0.0000 0.6333 -0.0209 0.0011 0.0000 0.0000 0.0000 0.0000 0.7729 0.0273 0.0002 -0.0000 -0.0000 0.0004 0.0175 ( 48.48%) 0.6963* C 8 s( 39.78%)p 1.51( 60.18%)d 0.00( 0.04%) 0.0001 0.6305 -0.0163 0.0012 -0.0000 0.0000 -0.0000 0.0000 -0.7753 -0.0273 0.0015 -0.0000 -0.0000 -0.0014 0.0208 13. (1.97629) BD ( 2) C 4 - C 8 ( 48.00%) 0.6928* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 0.0000 0.9155 -0.0197 -0.4009 0.0095 0.0000 -0.0000 -0.0000 0.0231 -0.0094 0.0000 -0.0000 ( 52.00%) 0.7211* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 0.0000 0.9185 -0.0242 -0.3939 0.0091 -0.0000 -0.0000 -0.0000 -0.0228 0.0095 0.0000 0.0000 14. (1.97191) BD ( 1) C 5 - H 6 ( 62.17%) 0.7885* C 5 s( 22.75%)p 3.39( 77.19%)d 0.00( 0.06%) 0.0001 -0.4769 -0.0079 0.0012 0.8783 -0.0026 0.0000 0.0202 -0.0040 -0.0066 0.0020 0.0008 0.0003 -0.0213 0.0135 ( 37.83%) 0.6151* H 6 s(100.00%) -1.0000 -0.0024 15. (1.98073) BD ( 1) C 5 - H 7 ( 62.40%) 0.7899* C 5 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) 0.0001 -0.4953 -0.0001 0.0010 -0.2699 0.0136 0.7810 -0.0030 -0.2665 0.0048 0.0106 -0.0044 0.0127 0.0147 0.0092 ( 37.60%) 0.6132* H 7 s(100.00%) -1.0000 -0.0013 16. (1.98406) BD ( 1) C 8 - H 9 ( 60.66%) 0.7789* C 8 s( 30.10%)p 2.32( 69.84%)d 0.00( 0.06%) -0.0003 0.5486 0.0066 -0.0006 0.2786 -0.0040 0.6496 -0.0087 0.4454 0.0181 0.0121 0.0066 0.0158 -0.0117 -0.0023 ( 39.34%) 0.6272* H 9 s(100.00%) 1.0000 0.0017 17. (1.98406) BD ( 1) C 8 - H 10 ( 60.66%) 0.7789* C 8 s( 30.10%)p 2.32( 69.84%)d 0.00( 0.06%) 0.0003 -0.5486 -0.0066 0.0006 0.2786 -0.0040 0.6496 -0.0087 -0.4454 -0.0181 -0.0121 0.0066 0.0158 0.0117 0.0023 ( 39.34%) 0.6272* H 10 s(100.00%) -1.0000 -0.0017 18. (1.99935) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 19. (1.99935) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 20. (1.99926) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 21. (1.99909) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 22. (1.99926) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 23. (1.99895) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0004 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 24. (0.00330) RY*( 1) C 1 s( 2.21%)p38.90( 86.16%)d 5.25( 11.63%) 0.0000 -0.0169 0.1478 -0.0048 -0.0281 -0.7879 -0.0076 -0.1891 -0.0219 -0.4514 -0.1536 -0.1567 -0.1656 0.1059 -0.1716 25. (0.00124) RY*( 2) C 1 s( 0.99%)p71.64( 71.25%)d27.91( 27.75%) -0.0000 0.0169 0.0903 0.0389 -0.0026 -0.4287 0.0050 0.5467 0.0084 0.4793 -0.1907 -0.0165 0.4587 0.1722 0.0290 26. (0.00078) RY*( 3) C 1 s( 0.05%)p99.99( 93.37%)d99.99( 6.57%) -0.0000 0.0009 0.0231 0.0023 0.0050 -0.1836 0.0183 -0.7327 -0.0109 0.6023 -0.1431 0.1598 0.0599 -0.1125 -0.0592 27. (0.00033) RY*( 4) C 1 s( 82.57%)p 0.03( 2.18%)d 0.18( 15.25%) -0.0000 0.0004 0.9067 0.0603 -0.0020 0.1362 0.0040 0.0157 0.0054 -0.0546 -0.1735 0.2114 -0.0683 -0.0812 0.2578 28. (0.00025) RY*( 5) C 1 s( 11.38%)p 0.20( 2.30%)d 7.58( 86.32%) -0.0000 -0.0017 0.3363 0.0265 0.0012 0.0035 0.0035 -0.1462 0.0014 0.0396 0.7399 -0.3423 0.3345 0.1212 -0.2685 29. (0.00009) RY*( 6) C 1 s( 4.09%)p 5.84( 23.91%)d17.58( 72.00%) 30. (0.00007) RY*( 7) C 1 s( 1.49%)p 3.82( 5.70%)d62.19( 92.81%) 31. (0.00001) RY*( 8) C 1 s( 1.10%)p 3.94( 4.34%)d85.72( 94.55%) 32. (0.00000) RY*( 9) C 1 s( 94.75%)p 0.02( 1.95%)d 0.03( 3.30%) 33. (0.00001) RY*(10) C 1 s( 1.43%)p 6.27( 8.97%)d62.57( 89.60%) 34. (0.00330) RY*( 1) C 2 s( 2.21%)p38.90( 86.16%)d 5.25( 11.63%) 0.0000 -0.0169 0.1478 -0.0048 0.0281 0.7879 0.0076 0.1891 -0.0219 -0.4514 -0.1536 0.1567 0.1656 0.1059 -0.1716 35. (0.00124) RY*( 2) C 2 s( 0.99%)p71.64( 71.25%)d27.91( 27.75%) -0.0000 0.0169 0.0903 0.0389 0.0026 0.4287 -0.0050 -0.5467 0.0084 0.4793 -0.1907 0.0165 -0.4587 0.1722 0.0290 36. (0.00078) RY*( 3) C 2 s( 0.05%)p99.99( 93.37%)d99.99( 6.57%) -0.0000 0.0009 0.0231 0.0023 -0.0050 0.1836 -0.0183 0.7327 -0.0109 0.6023 -0.1431 -0.1598 -0.0599 -0.1125 -0.0592 37. (0.00033) RY*( 4) C 2 s( 82.57%)p 0.03( 2.18%)d 0.18( 15.25%) -0.0000 0.0004 0.9067 0.0603 0.0020 -0.1362 -0.0040 -0.0157 0.0054 -0.0546 -0.1735 -0.2114 0.0683 -0.0812 0.2578 38. (0.00025) RY*( 5) C 2 s( 11.38%)p 0.20( 2.30%)d 7.58( 86.32%) -0.0000 -0.0017 0.3363 0.0265 -0.0012 -0.0035 -0.0035 0.1462 0.0014 0.0396 0.7399 0.3423 -0.3345 0.1212 -0.2685 39. (0.00009) RY*( 6) C 2 s( 4.09%)p 5.84( 23.91%)d17.58( 72.00%) 40. (0.00007) RY*( 7) C 2 s( 1.49%)p 3.82( 5.70%)d62.19( 92.81%) 41. (0.00001) RY*( 8) C 2 s( 1.10%)p 3.94( 4.34%)d85.72( 94.55%) 42. (0.00000) RY*( 9) C 2 s( 94.75%)p 0.02( 1.95%)d 0.03( 3.30%) 43. (0.00001) RY*(10) C 2 s( 1.43%)p 6.27( 8.97%)d62.57( 89.60%) 44. (0.00282) RY*( 1) C 3 s( 0.33%)p99.99( 87.54%)d36.94( 12.13%) 0.0000 -0.0139 0.0533 -0.0158 -0.0175 -0.3053 0.0218 0.6335 0.0051 0.6165 -0.0305 0.0508 -0.2033 0.2527 0.1122 45. (0.00153) RY*( 2) C 3 s( 10.10%)p 7.41( 74.82%)d 1.49( 15.08%) -0.0000 0.0003 0.3168 0.0253 -0.0135 -0.6338 0.0020 0.1878 0.0111 -0.5576 0.1332 0.0980 -0.0291 0.1666 -0.3080 46. (0.00107) RY*( 3) C 3 s( 3.99%)p19.78( 78.86%)d 4.30( 17.15%) 0.0000 -0.0136 0.1981 -0.0213 0.0030 0.5104 0.0008 0.5737 0.0084 -0.4460 -0.1002 -0.1023 -0.3125 -0.1105 0.2028 47. (0.00036) RY*( 4) C 3 s( 0.08%)p 6.46( 0.54%)d99.99( 99.37%) 0.0000 -0.0012 0.0288 0.0025 -0.0065 0.0583 0.0042 0.0314 -0.0004 -0.0311 0.4196 -0.7479 0.2625 0.4155 0.1291 48. (0.00023) RY*( 5) C 3 s( 84.39%)p 0.13( 11.30%)d 0.05( 4.31%) -0.0000 0.0034 0.9143 0.0886 -0.0046 0.1239 -0.0075 -0.1712 -0.0090 0.2611 -0.0500 -0.0134 0.1578 -0.1244 0.0075 49. (0.00006) RY*( 6) C 3 s( 1.65%)p 8.55( 14.10%)d51.07( 84.25%) 50. (0.00006) RY*( 7) C 3 s( 7.58%)p 1.88( 14.23%)d10.32( 78.20%) 51. (0.00002) RY*( 8) C 3 s( 0.50%)p23.49( 11.67%)d99.99( 87.84%) 52. (0.00000) RY*( 9) C 3 s( 90.22%)p 0.03( 2.93%)d 0.08( 6.85%) 53. (0.00001) RY*(10) C 3 s( 1.22%)p 3.43( 4.18%)d77.65( 94.60%) 54. (0.00368) RY*( 1) C 4 s( 2.59%)p36.54( 94.61%)d 1.08( 2.80%) 0.0000 0.0422 0.1526 -0.0288 0.0000 0.0000 0.0000 0.0000 0.0005 -0.9727 -0.0397 -0.0000 -0.0000 0.0557 0.1528 55. (0.00340) RY*( 2) C 4 s( 0.00%)p 1.00( 90.56%)d 0.10( 9.44%) 0.0000 -0.0000 -0.0000 0.0000 -0.0100 0.1174 -0.0003 0.9443 0.0000 -0.0000 -0.0000 0.1991 0.2339 0.0000 -0.0000 56. (0.00303) RY*( 3) C 4 s( 0.00%)p 1.00( 88.31%)d 0.13( 11.69%) -0.0000 -0.0000 -0.0000 0.0000 0.0241 0.9318 -0.0135 -0.1183 0.0000 -0.0000 -0.0000 -0.2549 0.2279 0.0000 -0.0000 57. (0.00128) RY*( 4) C 4 s( 86.29%)p 0.01( 0.84%)d 0.15( 12.87%) -0.0000 -0.0007 0.9286 0.0245 -0.0000 -0.0000 -0.0000 -0.0000 0.0299 0.0864 0.1589 0.0000 0.0000 -0.0306 -0.3201 58. (0.00032) RY*( 5) C 4 s( 0.69%)p 0.03( 0.02%)d99.99( 99.30%) -0.0000 -0.0020 0.0684 -0.0466 -0.0000 -0.0000 -0.0000 -0.0000 0.0042 -0.0131 -0.5205 0.0000 0.0000 -0.8496 0.0145 59. (0.00019) RY*( 6) C 4 s( 20.63%)p 0.17( 3.42%)d 3.68( 75.95%) -0.0000 -0.0120 0.3050 0.3363 -0.0000 -0.0000 -0.0000 -0.0000 -0.0062 0.1849 -0.3493 0.0000 0.0000 0.2303 0.7645 60. (0.00011) RY*( 7) C 4 s( 0.00%)p 1.00( 10.06%)d 8.94( 89.94%) -0.0000 0.0000 0.0000 -0.0000 0.0107 -0.1784 0.0220 -0.2611 -0.0000 0.0000 0.0000 0.2790 0.9064 -0.0000 0.0000 61. (0.00003) RY*( 8) C 4 s( 58.32%)p 0.01( 0.82%)d 0.70( 40.86%) 62. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.18%)d 7.94( 88.82%) 63. (0.00001) RY*(10) C 4 s( 31.64%)p 0.01( 0.19%)d 2.15( 68.16%) 64. (0.00282) RY*( 1) C 5 s( 0.33%)p99.99( 87.54%)d36.94( 12.13%) 0.0000 -0.0139 0.0533 -0.0158 0.0175 0.3053 -0.0218 -0.6335 0.0051 0.6165 -0.0305 -0.0508 0.2033 0.2527 0.1122 65. (0.00153) RY*( 2) C 5 s( 10.10%)p 7.41( 74.82%)d 1.49( 15.08%) -0.0000 0.0003 0.3168 0.0253 0.0135 0.6338 -0.0020 -0.1878 0.0111 -0.5576 0.1332 -0.0980 0.0291 0.1666 -0.3080 66. (0.00107) RY*( 3) C 5 s( 3.99%)p19.78( 78.86%)d 4.30( 17.15%) 0.0000 -0.0136 0.1981 -0.0213 -0.0030 -0.5104 -0.0008 -0.5737 0.0084 -0.4460 -0.1002 0.1023 0.3125 -0.1105 0.2028 67. (0.00036) RY*( 4) C 5 s( 0.08%)p 6.46( 0.54%)d99.99( 99.37%) 0.0000 -0.0012 0.0288 0.0025 0.0065 -0.0583 -0.0042 -0.0314 -0.0004 -0.0311 0.4196 0.7479 -0.2625 0.4155 0.1291 68. (0.00023) RY*( 5) C 5 s( 84.39%)p 0.13( 11.30%)d 0.05( 4.31%) -0.0000 0.0034 0.9143 0.0886 0.0046 -0.1239 0.0075 0.1712 -0.0090 0.2611 -0.0500 0.0134 -0.1578 -0.1244 0.0075 69. (0.00006) RY*( 6) C 5 s( 1.65%)p 8.55( 14.10%)d51.07( 84.25%) 70. (0.00006) RY*( 7) C 5 s( 7.58%)p 1.88( 14.23%)d10.32( 78.20%) 71. (0.00002) RY*( 8) C 5 s( 0.50%)p23.49( 11.67%)d99.99( 87.84%) 72. (0.00000) RY*( 9) C 5 s( 90.22%)p 0.03( 2.93%)d 0.08( 6.85%) 73. (0.00001) RY*(10) C 5 s( 1.22%)p 3.43( 4.18%)d77.65( 94.60%) 74. (0.00145) RY*( 1) H 6 s(100.00%) -0.0024 1.0000 75. (0.00096) RY*( 1) H 7 s(100.00%) -0.0013 1.0000 76. (0.00355) RY*( 1) C 8 s( 0.00%)p 1.00( 91.36%)d 0.09( 8.64%) 0.0000 -0.0000 -0.0000 0.0000 0.0090 0.3814 0.0180 0.8762 -0.0000 -0.0000 -0.0000 -0.1158 -0.2702 0.0000 0.0000 77. (0.00108) RY*( 2) C 8 s( 34.11%)p 1.93( 65.84%)d 0.00( 0.05%) -0.0000 -0.0008 0.5831 0.0331 0.0000 -0.0000 0.0000 -0.0000 -0.0409 0.8104 0.0021 0.0000 0.0000 -0.0170 0.0141 78. (0.00011) RY*( 3) C 8 s( 0.00%)p 1.00( 94.22%)d 0.06( 5.78%) -0.0000 0.0000 0.0000 -0.0000 0.0174 0.8959 -0.0083 -0.3730 0.0000 0.0000 0.0000 -0.1960 0.1393 -0.0000 -0.0000 79. (0.00004) RY*( 4) C 8 s( 48.26%)p 0.36( 17.17%)d 0.72( 34.57%) 80. (0.00001) RY*( 5) C 8 s( 89.48%)p 0.04( 3.75%)d 0.08( 6.77%) 81. (0.00001) RY*( 6) C 8 s( 3.41%)p 0.39( 1.33%)d27.90( 95.26%) 82. (0.00001) RY*( 7) C 8 s( 1.36%)p 0.59( 0.80%)d71.89( 97.84%) 83. (0.00000) RY*( 8) C 8 s( 0.00%)p 1.00( 9.30%)d 9.75( 90.70%) 84. (0.00000) RY*( 9) C 8 s( 0.00%)p 1.00( 5.25%)d18.07( 94.75%) 85. (0.00001) RY*(10) C 8 s( 23.39%)p 0.48( 11.20%)d 2.80( 65.41%) 86. (0.00092) RY*( 1) H 9 s(100.00%) -0.0017 1.0000 87. (0.00092) RY*( 1) H 10 s(100.00%) -0.0017 1.0000 88. (0.00145) RY*( 1) H 11 s(100.00%) -0.0024 1.0000 89. (0.00096) RY*( 1) H 12 s(100.00%) -0.0013 1.0000 90. (0.00093) RY*( 1) H 13 s(100.00%) -0.0011 1.0000 91. (0.00157) RY*( 1) H 14 s(100.00%) -0.0024 1.0000 92. (0.00093) RY*( 1) H 15 s(100.00%) -0.0011 1.0000 93. (0.00157) RY*( 1) H 16 s(100.00%) -0.0024 1.0000 94. (0.01268) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 26.05%)p 2.84( 73.91%)d 0.00( 0.04%) 0.0002 0.5104 -0.0036 0.0015 0.0002 -0.0036 0.8573 0.0045 -0.0572 -0.0279 -0.0003 -0.0004 0.0010 -0.0177 -0.0102 ( 50.00%) -0.7071* C 2 s( 26.05%)p 2.84( 73.91%)d 0.00( 0.04%) 0.0002 0.5104 -0.0036 0.0015 -0.0002 0.0036 -0.8573 -0.0045 -0.0572 -0.0279 -0.0003 0.0004 -0.0010 -0.0177 -0.0102 95. (0.01034) BD*( 1) C 1 - C 5 ( 50.30%) 0.7092* C 1 s( 25.90%)p 2.86( 74.05%)d 0.00( 0.04%) 0.0002 0.5089 -0.0046 0.0014 -0.2932 -0.0114 -0.2515 -0.0255 0.7684 -0.0050 0.0024 -0.0112 -0.0068 0.0011 0.0164 ( 49.70%) -0.7050* C 5 s( 26.21%)p 2.81( 73.75%)d 0.00( 0.04%) 0.0001 0.5119 -0.0064 0.0016 0.2745 0.0012 0.1463 -0.0234 -0.8000 -0.0095 0.0032 -0.0103 -0.0086 0.0013 0.0150 96. (0.00977) BD*( 1) C 1 - H 15 ( 37.97%) 0.6162* C 1 s( 24.78%)p 3.03( 75.15%)d 0.00( 0.06%) -0.0000 0.4978 -0.0016 -0.0009 -0.4928 0.0173 -0.3379 -0.0021 -0.6279 0.0026 0.0092 0.0177 0.0130 0.0037 0.0072 ( 62.03%) -0.7876* H 15 s(100.00%) 1.0000 0.0011 97. (0.01343) BD*( 1) C 1 - H 16 ( 38.42%) 0.6198* C 1 s( 23.18%)p 3.31( 76.75%)d 0.00( 0.07%) 0.0001 -0.4814 -0.0079 0.0014 -0.8185 0.0108 0.2940 0.0115 0.1031 0.0185 0.0134 0.0034 -0.0018 -0.0180 0.0128 ( 61.58%) -0.7848* H 16 s(100.00%) -1.0000 -0.0024 98. (0.01034) BD*( 1) C 2 - C 3 ( 50.30%) 0.7092* C 2 s( 25.90%)p 2.86( 74.05%)d 0.00( 0.04%) 0.0002 0.5089 -0.0046 0.0014 0.2932 0.0114 0.2515 0.0255 0.7684 -0.0050 0.0024 0.0112 0.0068 0.0011 0.0164 ( 49.70%) -0.7050* C 3 s( 26.21%)p 2.81( 73.75%)d 0.00( 0.04%) 0.0001 0.5119 -0.0064 0.0016 -0.2745 -0.0012 -0.1463 0.0234 -0.8000 -0.0095 0.0032 0.0103 0.0086 0.0013 0.0150 99. (0.00977) BD*( 1) C 2 - H 13 ( 37.97%) 0.6162* C 2 s( 24.78%)p 3.03( 75.15%)d 0.00( 0.06%) -0.0000 0.4978 -0.0016 -0.0009 0.4928 -0.0173 0.3379 0.0021 -0.6279 0.0026 0.0092 -0.0177 -0.0130 0.0037 0.0072 ( 62.03%) -0.7876* H 13 s(100.00%) 1.0000 0.0011 100. (0.01343) BD*( 1) C 2 - H 14 ( 38.42%) 0.6198* C 2 s( 23.18%)p 3.31( 76.75%)d 0.00( 0.07%) -0.0001 0.4814 0.0079 -0.0014 -0.8185 0.0108 0.2940 0.0115 -0.1031 -0.0185 -0.0134 0.0034 -0.0018 0.0180 -0.0128 ( 61.58%) -0.7848* H 14 s(100.00%) 1.0000 0.0024 101. (0.02609) BD*( 1) C 3 - C 4 ( 49.88%) 0.7062* C 3 s( 26.46%)p 2.78( 73.50%)d 0.00( 0.05%) -0.0002 -0.5143 0.0038 -0.0011 0.2817 -0.0017 0.6063 -0.0071 -0.5365 -0.0136 -0.0094 0.0075 0.0164 0.0082 0.0006 ( 50.12%) -0.7080* C 4 s( 29.84%)p 2.35( 70.12%)d 0.00( 0.04%) 0.0002 -0.5462 -0.0112 0.0006 -0.2836 -0.0048 -0.6475 -0.0074 0.4481 -0.0246 -0.0092 0.0062 0.0141 0.0085 -0.0015 102. (0.01455) BD*( 1) C 3 - H 11 ( 37.83%) 0.6151* C 3 s( 22.75%)p 3.39( 77.19%)d 0.00( 0.06%) 0.0001 -0.4769 -0.0079 0.0012 -0.8783 0.0026 -0.0000 -0.0202 -0.0040 -0.0066 0.0020 -0.0008 -0.0003 -0.0213 0.0135 ( 62.17%) -0.7885* H 11 s(100.00%) -1.0000 -0.0024 103. (0.01083) BD*( 1) C 3 - H 12 ( 37.60%) 0.6132* C 3 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) 0.0001 -0.4953 -0.0001 0.0010 0.2699 -0.0136 -0.7810 0.0030 -0.2665 0.0048 0.0106 0.0044 -0.0127 0.0147 0.0092 ( 62.40%) -0.7899* H 12 s(100.00%) -1.0000 -0.0013 104. (0.02609) BD*( 1) C 4 - C 5 ( 50.12%) 0.7080* C 4 s( 29.84%)p 2.35( 70.12%)d 0.00( 0.04%) -0.0002 0.5462 0.0112 -0.0006 -0.2836 -0.0048 -0.6475 -0.0074 -0.4481 0.0246 0.0092 0.0062 0.0141 -0.0085 0.0015 ( 49.88%) -0.7062* C 5 s( 26.46%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0002 0.5143 -0.0038 0.0011 0.2817 -0.0017 0.6063 -0.0071 0.5365 0.0136 0.0094 0.0075 0.0164 -0.0082 -0.0006 105. (0.01404) BD*( 1) C 4 - C 8 ( 48.48%) 0.6963* C 4 s( 40.15%)p 1.49( 59.82%)d 0.00( 0.03%) -0.0000 -0.6333 0.0209 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.7729 -0.0273 -0.0002 0.0000 0.0000 -0.0004 -0.0175 ( 51.52%) -0.7178* C 8 s( 39.78%)p 1.51( 60.18%)d 0.00( 0.04%) -0.0001 -0.6305 0.0163 -0.0012 0.0000 -0.0000 0.0000 -0.0000 0.7753 0.0273 -0.0015 0.0000 0.0000 0.0014 -0.0208 106. (0.05200) BD*( 2) C 4 - C 8 ( 52.00%) 0.7211* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 0.0000 0.9155 -0.0197 -0.4009 0.0095 0.0000 -0.0000 -0.0000 0.0231 -0.0094 0.0000 -0.0000 ( 48.00%) -0.6928* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 0.0000 0.9185 -0.0242 -0.3939 0.0091 -0.0000 -0.0000 -0.0000 -0.0228 0.0095 0.0000 0.0000 107. (0.01455) BD*( 1) C 5 - H 6 ( 37.83%) 0.6151* C 5 s( 22.75%)p 3.39( 77.19%)d 0.00( 0.06%) -0.0001 0.4769 0.0079 -0.0012 -0.8783 0.0026 -0.0000 -0.0202 0.0040 0.0066 -0.0020 -0.0008 -0.0003 0.0213 -0.0135 ( 62.17%) -0.7885* H 6 s(100.00%) 1.0000 0.0024 108. (0.01083) BD*( 1) C 5 - H 7 ( 37.60%) 0.6132* C 5 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) -0.0001 0.4953 0.0001 -0.0010 0.2699 -0.0136 -0.7810 0.0030 0.2665 -0.0048 -0.0106 0.0044 -0.0127 -0.0147 -0.0092 ( 62.40%) -0.7899* H 7 s(100.00%) 1.0000 0.0013 109. (0.00842) BD*( 1) C 8 - H 9 ( 39.34%) 0.6272* C 8 s( 30.10%)p 2.32( 69.84%)d 0.00( 0.06%) 0.0003 -0.5486 -0.0066 0.0006 -0.2786 0.0040 -0.6496 0.0087 -0.4454 -0.0181 -0.0121 -0.0066 -0.0158 0.0117 0.0023 ( 60.66%) -0.7789* H 9 s(100.00%) -1.0000 -0.0017 110. (0.00842) BD*( 1) C 8 - H 10 ( 39.34%) 0.6272* C 8 s( 30.10%)p 2.32( 69.84%)d 0.00( 0.06%) -0.0003 0.5486 0.0066 -0.0006 -0.2786 0.0040 -0.6496 0.0087 0.4454 0.0181 0.0121 -0.0066 -0.0158 -0.0117 -0.0023 ( 60.66%) -0.7789* 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 90.0 95.6 90.2 5.6 95.6 270.2 5.6 2. BD ( 1) C 1 - C 5 23.8 215.2 28.3 222.3 5.5 159.5 24.0 5.3 4. BD ( 1) C 1 - H 16 97.0 340.2 98.0 339.3 1.4 -- -- -- 5. BD ( 1) C 2 - C 3 23.8 35.2 28.3 42.3 5.5 159.5 204.0 5.3 7. BD ( 1) C 2 - H 14 97.0 160.2 98.0 159.3 1.4 -- -- -- 8. BD ( 1) C 3 - C 4 54.2 245.7 50.2 245.0 4.0 120.6 66.2 5.2 9. BD ( 1) C 3 - H 11 89.7 0.3 89.3 1.3 1.0 -- -- -- 11. BD ( 1) C 4 - C 5 125.8 245.7 120.6 246.2 5.2 50.2 65.0 4.0 13. BD ( 2) C 4 - C 8 0.0 0.0 90.0 336.4 90.0 90.0 336.7 90.0 14. BD ( 1) C 5 - H 6 89.7 180.3 89.3 181.3 1.0 -- -- -- 16. BD ( 1) C 8 - H 9 58.2 67.0 56.4 66.8 1.8 -- -- -- 17. BD ( 1) C 8 - H 10 58.2 247.0 56.4 246.8 1.8 -- -- -- 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 / 95. BD*( 1) C 1 - C 5 0.54 0.95 0.020 1. BD ( 1) C 1 - C 2 / 96. BD*( 1) C 1 - H 15 0.58 1.04 0.022 1. BD ( 1) C 1 - C 2 / 98. BD*( 1) C 2 - C 3 0.54 0.95 0.020 1. BD ( 1) C 1 - C 2 / 99. BD*( 1) C 2 - H 13 0.58 1.04 0.022 1. BD ( 1) C 1 - C 2 /103. BD*( 1) C 3 - H 12 2.11 1.04 0.042 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 5 - H 7 2.11 1.04 0.042 2. BD ( 1) C 1 - C 5 / 34. RY*( 1) C 2 0.51 1.71 0.026 2. BD ( 1) C 1 - C 5 / 94. BD*( 1) C 1 - C 2 0.52 0.95 0.020 2. BD ( 1) C 1 - C 5 / 96. BD*( 1) C 1 - H 15 0.57 1.04 0.022 2. BD ( 1) C 1 - C 5 / 99. BD*( 1) C 2 - H 13 2.12 1.04 0.042 2. BD ( 1) C 1 - C 5 /104. BD*( 1) C 4 - C 5 0.71 0.99 0.024 2. BD ( 1) C 1 - C 5 /105. BD*( 1) C 4 - C 8 3.06 1.27 0.056 2. BD ( 1) C 1 - C 5 /108. BD*( 1) C 5 - H 7 0.56 1.04 0.022 3. BD ( 1) C 1 - H 15 / 35. RY*( 2) C 2 0.56 1.51 0.026 3. BD ( 1) C 1 - H 15 / 98. BD*( 1) C 2 - C 3 1.92 0.87 0.037 3. BD ( 1) C 1 - H 15 /104. BD*( 1) C 4 - C 5 1.72 0.91 0.035 4. BD ( 1) C 1 - H 16 / 34. RY*( 1) C 2 0.53 1.63 0.026 4. BD ( 1) C 1 - H 16 / 64. RY*( 1) C 5 0.69 1.51 0.029 4. BD ( 1) C 1 - H 16 /100. BD*( 1) C 2 - H 14 2.50 0.94 0.043 4. BD ( 1) C 1 - H 16 /107. BD*( 1) C 5 - H 6 2.28 0.94 0.041 5. BD ( 1) C 2 - C 3 / 24. RY*( 1) C 1 0.51 1.71 0.026 5. BD ( 1) C 2 - C 3 / 94. BD*( 1) C 1 - C 2 0.52 0.95 0.020 5. BD ( 1) C 2 - C 3 / 96. BD*( 1) C 1 - H 15 2.12 1.04 0.042 5. BD ( 1) C 2 - C 3 / 99. BD*( 1) C 2 - H 13 0.57 1.04 0.022 5. BD ( 1) C 2 - C 3 /101. BD*( 1) C 3 - C 4 0.71 0.99 0.024 5. BD ( 1) C 2 - C 3 /103. BD*( 1) C 3 - H 12 0.56 1.04 0.022 5. BD ( 1) C 2 - C 3 /105. BD*( 1) C 4 - C 8 3.06 1.27 0.056 6. BD ( 1) C 2 - H 13 / 25. RY*( 2) C 1 0.56 1.51 0.026 6. BD ( 1) C 2 - H 13 / 95. BD*( 1) C 1 - C 5 1.92 0.87 0.037 6. BD ( 1) C 2 - H 13 /101. BD*( 1) C 3 - C 4 1.72 0.91 0.035 7. BD ( 1) C 2 - H 14 / 24. RY*( 1) C 1 0.53 1.63 0.026 7. BD ( 1) C 2 - H 14 / 44. RY*( 1) C 3 0.69 1.51 0.029 7. BD ( 1) C 2 - H 14 / 97. BD*( 1) C 1 - H 16 2.50 0.94 0.043 7. BD ( 1) C 2 - H 14 /102. BD*( 1) C 3 - H 11 2.28 0.94 0.041 8. BD ( 1) C 3 - C 4 / 34. RY*( 1) C 2 0.61 1.73 0.029 8. BD ( 1) C 3 - C 4 / 76. RY*( 1) C 8 1.16 1.77 0.041 8. BD ( 1) C 3 - C 4 / 98. BD*( 1) C 2 - C 3 0.57 0.97 0.021 8. BD ( 1) C 3 - C 4 / 99. BD*( 1) C 2 - H 13 1.62 1.06 0.037 8. BD ( 1) C 3 - C 4 /102. BD*( 1) C 3 - H 11 0.54 1.04 0.021 8. BD ( 1) C 3 - C 4 /103. BD*( 1) C 3 - H 12 0.66 1.05 0.024 8. BD ( 1) C 3 - C 4 /105. BD*( 1) C 4 - C 8 2.73 1.28 0.053 8. BD ( 1) C 3 - C 4 /108. BD*( 1) C 5 - H 7 0.96 1.05 0.028 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 8 - H 10 2.55 1.07 0.047 9. BD ( 1) C 3 - H 11 / 34. RY*( 1) C 2 0.53 1.63 0.026 9. BD ( 1) C 3 - H 11 / 56. RY*( 3) C 4 0.58 1.36 0.025 9. BD ( 1) C 3 - H 11 /100. BD*( 1) C 2 - H 14 2.33 0.94 0.042 9. BD ( 1) C 3 - H 11 /104. BD*( 1) C 4 - C 5 0.63 0.90 0.021 9. BD ( 1) C 3 - H 11 /106. BD*( 2) C 4 - C 8 4.36 0.55 0.044 10. BD ( 1) C 3 - H 12 / 35. RY*( 2) C 2 0.58 1.51 0.027 10. BD ( 1) C 3 - H 12 / 94. BD*( 1) C 1 - C 2 1.75 0.87 0.035 10. BD ( 1) C 3 - H 12 /104. BD*( 1) C 4 - C 5 1.74 0.91 0.036 10. BD ( 1) C 3 - H 12 /106. BD*( 2) C 4 - C 8 1.77 0.56 0.028 11. BD ( 1) C 4 - C 5 / 24. RY*( 1) C 1 0.61 1.73 0.029 11. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 8 1.16 1.77 0.041 11. BD ( 1) C 4 - C 5 / 95. BD*( 1) C 1 - C 5 0.57 0.97 0.021 11. BD ( 1) C 4 - C 5 / 96. BD*( 1) C 1 - H 15 1.62 1.06 0.037 11. BD ( 1) C 4 - C 5 /103. BD*( 1) C 3 - H 12 0.96 1.05 0.028 11. BD ( 1) C 4 - C 5 /105. BD*( 1) C 4 - C 8 2.73 1.28 0.053 11. BD ( 1) C 4 - C 5 /107. BD*( 1) C 5 - H 6 0.54 1.04 0.021 11. BD ( 1) C 4 - C 5 /108. BD*( 1) C 5 - H 7 0.66 1.05 0.024 11. BD ( 1) C 4 - C 5 /109. BD*( 1) C 8 - H 9 2.55 1.07 0.047 12. BD ( 1) C 4 - C 8 / 95. BD*( 1) C 1 - C 5 0.50 1.11 0.021 12. BD ( 1) C 4 - C 8 / 98. BD*( 1) C 2 - C 3 0.50 1.11 0.021 12. BD ( 1) C 4 - C 8 /101. BD*( 1) C 3 - C 4 2.54 1.15 0.048 12. BD ( 1) C 4 - C 8 /104. BD*( 1) C 4 - C 5 2.54 1.15 0.048 12. BD ( 1) C 4 - C 8 /109. BD*( 1) C 8 - H 9 1.14 1.21 0.033 12. BD ( 1) C 4 - C 8 /110. BD*( 1) C 8 - H 10 1.14 1.21 0.033 13. BD ( 2) C 4 - C 8 /102. BD*( 1) C 3 - H 11 2.33 0.70 0.036 13. BD ( 2) C 4 - C 8 /103. BD*( 1) C 3 - H 12 1.10 0.72 0.025 13. BD ( 2) C 4 - C 8 /107. BD*( 1) C 5 - H 6 2.33 0.70 0.036 13. BD ( 2) C 4 - C 8 /108. BD*( 1) C 5 - H 7 1.10 0.72 0.025 14. BD ( 1) C 5 - H 6 / 24. RY*( 1) C 1 0.53 1.63 0.026 14. BD ( 1) C 5 - H 6 / 56. RY*( 3) C 4 0.58 1.36 0.025 14. BD ( 1) C 5 - H 6 / 97. BD*( 1) C 1 - H 16 2.33 0.94 0.042 14. BD ( 1) C 5 - H 6 /101. BD*( 1) C 3 - C 4 0.63 0.90 0.021 14. BD ( 1) C 5 - H 6 /106. BD*( 2) C 4 - C 8 4.36 0.55 0.044 15. BD ( 1) C 5 - H 7 / 25. RY*( 2) C 1 0.58 1.51 0.027 15. BD ( 1) C 5 - H 7 / 94. BD*( 1) C 1 - C 2 1.75 0.87 0.035 15. BD ( 1) C 5 - H 7 /101. BD*( 1) C 3 - C 4 1.74 0.91 0.036 15. BD ( 1) C 5 - H 7 /106. BD*( 2) C 4 - C 8 1.77 0.56 0.028 16. BD ( 1) C 8 - H 9 / 54. RY*( 1) C 4 1.18 1.53 0.038 16. BD ( 1) C 8 - H 9 / 55. RY*( 2) C 4 1.48 1.64 0.044 16. BD ( 1) C 8 - H 9 /104. BD*( 1) C 4 - C 5 6.99 0.92 0.072 16. BD ( 1) C 8 - H 9 /105. BD*( 1) C 4 - C 8 1.78 1.20 0.041 17. BD ( 1) C 8 - H 10 / 54. RY*( 1) C 4 1.18 1.53 0.038 17. BD ( 1) C 8 - H 10 / 55. RY*( 2) C 4 1.48 1.64 0.044 17. BD ( 1) C 8 - H 10 /101. BD*( 1) C 3 - C 4 6.99 0.92 0.072 17. BD ( 1) C 8 - H 10 /105. BD*( 1) C 4 - C 8 1.78 1.20 0.041 18. CR ( 1) C 1 / 36. RY*( 3) C 2 0.77 10.76 0.081 19. CR ( 1) C 2 / 26. RY*( 3) C 1 0.77 10.76 0.081 20. CR ( 1) C 3 / 36. RY*( 3) C 2 0.78 10.76 0.082 20. CR ( 1) C 3 / 55. RY*( 2) C 4 0.96 11.18 0.093 20. CR ( 1) C 3 /105. BD*( 1) C 4 - C 8 0.77 10.74 0.082 21. CR ( 1) C 4 / 46. RY*( 3) C 3 0.88 10.94 0.088 21. CR ( 1) C 4 / 66. RY*( 3) C 5 0.88 10.94 0.088 21. CR ( 1) C 4 / 77. RY*( 2) C 8 2.34 10.80 0.142 21. CR ( 1) C 4 /105. BD*( 1) C 4 - C 8 0.88 10.74 0.087 21. CR ( 1) C 4 /109. BD*( 1) C 8 - H 9 0.72 10.52 0.078 21. CR ( 1) C 4 /110. BD*( 1) C 8 - H 10 0.72 10.52 0.078 22. CR ( 1) C 5 / 26. RY*( 3) C 1 0.78 10.76 0.082 22. CR ( 1) C 5 / 55. RY*( 2) C 4 0.96 11.18 0.093 22. CR ( 1) C 5 /105. BD*( 1) C 4 - C 8 0.77 10.74 0.082 23. CR ( 1) C 8 / 54. RY*( 1) C 4 4.01 11.05 0.188 23. CR ( 1) C 8 / 57. RY*( 4) C 4 0.51 11.20 0.068 23. CR ( 1) C 8 /101. BD*( 1) C 3 - C 4 1.43 10.44 0.110 23. CR ( 1) C 8 /104. BD*( 1) C 4 - C 5 1.43 10.44 0.110 23. CR ( 1) C 8 /105. BD*( 1) C 4 - C 8 1.27 10.72 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - C 2 1.98497 -0.56672 103(v),108(v),96(g),99(g) 95(g),98(g) 2. BD ( 1) C 1 - C 5 1.98445 -0.56649 105(v),99(v),104(g),96(g) 108(g),94(g),34(v) 3. BD ( 1) C 1 - H 15 1.98598 -0.48851 98(v),104(v),35(v) 4. BD ( 1) C 1 - H 16 1.98347 -0.48147 100(v),107(v),64(v),34(v) 5. BD ( 1) C 2 - C 3 1.98445 -0.56649 105(v),96(v),101(g),99(g) 103(g),94(g),24(v) 6. BD ( 1) C 2 - H 13 1.98598 -0.48851 95(v),101(v),25(v) 7. BD ( 1) C 2 - H 14 1.98347 -0.48147 97(v),102(v),44(v),24(v) 8. BD ( 1) C 3 - C 4 1.97775 -0.58396 105(g),110(v),99(v),76(v) 108(v),103(g),34(v),98(g) 102(g) 9. BD ( 1) C 3 - H 11 1.97191 -0.48046 106(v),100(v),104(v),56(v) 34(v) 10. BD ( 1) C 3 - H 12 1.98073 -0.48823 106(v),94(v),104(v),35(v) 11. BD ( 1) C 4 - C 5 1.97775 -0.58396 105(g),109(v),96(v),76(v) 103(v),108(g),24(v),95(g) 107(g) 12. BD ( 1) C 4 - C 8 1.98816 -0.72657 101(g),104(g),109(g),110(g) 95(v),98(v) 13. BD ( 2) C 4 - C 8 1.97629 -0.24996 102(v),107(v),103(v),108(v) 14. BD ( 1) C 5 - H 6 1.97191 -0.48046 106(v),97(v),101(v),56(v) 24(v) 15. BD ( 1) C 5 - H 7 1.98073 -0.48823 106(v),94(v),101(v),25(v) 16. BD ( 1) C 8 - H 9 1.98406 -0.49877 104(v),105(g),55(v),54(v) 17. BD ( 1) C 8 - H 10 1.98406 -0.49877 101(v),105(g),55(v),54(v) 18. CR ( 1) C 1 1.99935 -10.04426 36(v) 19. CR ( 1) C 2 1.99935 -10.04426 26(v) 20. CR ( 1) C 3 1.99926 -10.04165 55(v),36(v),105(v) 21. CR ( 1) C 4 1.99909 -10.03779 77(v),105(g),46(v),66(v) 109(v),110(v) 22. CR ( 1) C 5 1.99926 -10.04165 55(v),26(v),105(v) 23. CR ( 1) C 8 1.99895 -10.01847 54(v),101(v),104(v),105(g) 57(v) 24. RY*( 1) C 1 0.00330 1.14580 25. RY*( 2) C 1 0.00124 1.01999 26. RY*( 3) C 1 0.00078 0.71930 27. RY*( 4) C 1 0.00033 1.57920 28. RY*( 5) C 1 0.00025 1.81664 29. RY*( 6) C 1 0.00009 1.83324 30. RY*( 7) C 1 0.00007 2.18910 31. RY*( 8) C 1 0.00001 2.03518 32. RY*( 9) C 1 0.00000 4.02079 33. RY*( 10) C 1 0.00001 1.99502 34. RY*( 1) C 2 0.00330 1.14580 35. RY*( 2) C 2 0.00124 1.01999 36. RY*( 3) C 2 0.00078 0.71930 37. RY*( 4) C 2 0.00033 1.57920 38. RY*( 5) C 2 0.00025 1.81664 39. RY*( 6) C 2 0.00009 1.83324 40. RY*( 7) C 2 0.00007 2.18910 41. RY*( 8) C 2 0.00001 2.03518 42. RY*( 9) C 2 0.00000 4.02079 43. RY*( 10) C 2 0.00001 1.99502 44. RY*( 1) C 3 0.00282 1.02585 45. RY*( 2) C 3 0.00153 1.04627 46. RY*( 3) C 3 0.00107 0.89833 47. RY*( 4) C 3 0.00036 1.88861 48. RY*( 5) C 3 0.00023 1.48567 49. RY*( 6) C 3 0.00006 2.04339 50. RY*( 7) C 3 0.00006 2.08368 51. RY*( 8) C 3 0.00002 1.96714 52. RY*( 9) C 3 0.00000 3.93118 53. RY*( 10) C 3 0.00001 2.10113 54. RY*( 1) C 4 0.00368 1.03448 55. RY*( 2) C 4 0.00340 1.14269 56. RY*( 3) C 4 0.00303 0.87896 57. RY*( 4) C 4 0.00128 1.18174 58. RY*( 5) C 4 0.00032 1.93630 59. RY*( 6) C 4 0.00019 2.33666 60. RY*( 7) C 4 0.00011 2.24795 61. RY*( 8) C 4 0.00003 3.55790 62. RY*( 9) C 4 0.00000 1.87716 63. RY*( 10) C 4 0.00001 2.79766 64. RY*( 1) C 5 0.00282 1.02585 65. RY*( 2) C 5 0.00153 1.04627 66. RY*( 3) C 5 0.00107 0.89833 67. RY*( 4) C 5 0.00036 1.88861 68. RY*( 5) C 5 0.00023 1.48567 69. RY*( 6) C 5 0.00006 2.04339 70. RY*( 7) C 5 0.00006 2.08368 71. RY*( 8) C 5 0.00002 1.96714 72. RY*( 9) C 5 0.00000 3.93118 73. RY*( 10) C 5 0.00001 2.10113 74. RY*( 1) H 6 0.00145 0.66082 75. RY*( 1) H 7 0.00096 0.64045 76. RY*( 1) C 8 0.00355 1.18125 77. RY*( 2) C 8 0.00108 0.75737 78. RY*( 3) C 8 0.00011 0.66761 79. RY*( 4) C 8 0.00004 1.49042 80. RY*( 5) C 8 0.00001 3.94818 81. RY*( 6) C 8 0.00001 1.91042 82. RY*( 7) C 8 0.00001 1.87593 83. RY*( 8) C 8 0.00000 2.08911 84. RY*( 9) C 8 0.00000 1.96307 85. RY*( 10) C 8 0.00001 1.84623 86. RY*( 1) H 9 0.00092 0.62164 87. RY*( 1) H 10 0.00092 0.62164 88. RY*( 1) H 11 0.00145 0.66082 89. RY*( 1) H 12 0.00096 0.64045 90. RY*( 1) H 13 0.00093 0.63259 91. RY*( 1) H 14 0.00157 0.65645 92. RY*( 1) H 15 0.00093 0.63259 93. RY*( 1) H 16 0.00157 0.65645 94. BD*( 1) C 1 - C 2 0.01268 0.38240 95. BD*( 1) C 1 - C 5 0.01034 0.38452 96. BD*( 1) C 1 - H 15 0.00977 0.47436 97. BD*( 1) C 1 - H 16 0.01343 0.45926 98. BD*( 1) C 2 - C 3 0.01034 0.38452 99. BD*( 1) C 2 - H 13 0.00977 0.47436 100. BD*( 1) C 2 - H 14 0.01343 0.45926 101. BD*( 1) C 3 - C 4 0.02609 0.42197 102. BD*( 1) C 3 - H 11 0.01455 0.45391 103. BD*( 1) C 3 - H 12 0.01083 0.47027 104. BD*( 1) C 4 - C 5 0.02609 0.42197 105. BD*( 1) C 4 - C 8 0.01404 0.69894 106. BD*( 2) C 4 - C 8 0.05200 0.07419 107. BD*( 1) C 5 - H 6 0.01455 0.45391 108. BD*( 1) C 5 - H 7 0.01083 0.47027 109. BD*( 1) C 8 - H 9 0.00842 0.48533 110. BD*( 1) C 8 - H 10 0.00842 0.48533 ------------------------------- Total Lewis 45.68140 ( 99.3074%) Valence non-Lewis 0.26559 ( 0.5774%) Rydberg non-Lewis 0.05301 ( 0.1152%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C6H10\AVANAARTSEN\12-Apr-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C6H10\\0,1\C\C,1,1.540120255\C,2,1.542571571,1,103.4247545\C,3,1.5254 27087,2,104.6905472,1,-31.93549047,0\C,1,1.542571571,2,103.4247545,3,3 9.60925158,0\H,5,1.099793845,1,109.6625156,2,85.49002471,0\H,5,1.09563 6119,1,113.4805917,2,-155.2643459,0\C,4,1.333279,3,125.7857247,2,-167. 7596149,0\H,8,1.087765877,4,121.8036236,3,1.21257333,0\H,8,1.087765877 ,4,121.8036236,3,-178.7874267,0\H,3,1.099793845,2,109.6625156,1,85.490 02471,0\H,3,1.095636119,2,113.4805917,1,-155.2643459,0\H,2,1.095071692 ,1,113.3001136,5,162.3967998,0\H,2,1.098161456,1,109.6473616,5,-77.626 4476,0\H,1,1.095071692,2,113.3001136,3,162.3967998,0\H,1,1.098161456,2 ,109.6473616,3,-77.6264476,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-2 34.6411358\RMSD=9.072e-09\Dipole=-0.2178044,0.0784343,0.\Quadrupole=-0 .4042801,-0.2054293,0.6097095,0.0822789,0.1929481,0.5357982\PG=C02 [C2 (C1C1),X(C4H10)]\\@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 31.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 31.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:40:30 2019.