Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114325/Gau-26062.inp" -scrdir="/scratch/webmo-13362/114325/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26063. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------- C4H10 eclipsed butane C2v ------------------------- 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 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.53479 B2 1.56173 B3 1.53479 B4 1.09626 B5 1.09576 B6 1.09576 B7 1.09727 B8 1.09727 B9 1.09727 B10 1.09727 B11 1.09626 B12 1.09576 B13 1.09576 A1 116.80538 A2 116.80538 A3 110.1446 A4 112.07384 A5 112.07384 A6 108.96499 A7 108.96499 A8 108.10178 A9 108.10178 A10 110.1446 A11 112.07384 A12 112.07384 D1 0. D2 180. D3 -60.52642 D4 60.52642 D5 122.80093 D6 -122.80093 D7 123.24615 D8 -123.24615 D9 180. D10 -60.52642 D11 60.52642 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 1.534786 3 6 0 1.393916 0.000000 2.239067 4 6 0 2.629426 0.000000 1.328528 5 1 0 3.543938 0.000000 1.933054 6 1 0 2.664509 -0.884023 0.682033 7 1 0 2.664509 0.884023 0.682033 8 1 0 1.458691 0.872255 2.901625 9 1 0 1.458691 -0.872255 2.901625 10 1 0 -0.571792 0.872255 1.875715 11 1 0 -0.571792 -0.872255 1.875715 12 1 0 -1.029197 0.000000 -0.377541 13 1 0 0.499618 0.884023 -0.411787 14 1 0 0.499618 -0.884023 -0.411787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534786 0.000000 3 C 2.637503 1.561734 0.000000 4 C 2.945992 2.637503 1.534786 0.000000 5 H 4.036855 3.566247 2.171691 1.096259 0.000000 6 H 2.888992 2.933989 2.195509 1.095757 1.766337 7 H 2.888992 2.933989 2.195509 1.095757 1.766337 8 H 3.362742 2.181022 1.097273 2.146178 2.459108 9 H 3.362742 2.181022 1.097273 2.146178 2.459108 10 H 2.146178 1.097273 2.181022 3.362742 4.207535 11 H 2.146178 1.097273 2.181022 3.362742 4.207535 12 H 1.096259 2.171691 3.566247 4.036855 5.123712 13 H 1.095757 2.195509 2.933989 2.888992 3.943053 14 H 1.095757 2.195509 2.933989 2.888992 3.943053 6 7 8 9 10 6 H 0.000000 7 H 1.768046 0.000000 8 H 3.076539 2.526009 0.000000 9 H 2.526009 3.076539 1.744510 0.000000 10 H 3.870792 3.449443 2.274940 2.866822 0.000000 11 H 3.449443 3.870792 2.866822 2.274940 1.744510 12 H 3.943053 3.943053 4.207535 4.207535 2.459108 13 H 3.001530 2.425530 3.449443 3.870792 2.526009 14 H 2.425530 3.001530 3.870792 3.449443 3.076539 11 12 13 14 11 H 0.000000 12 H 2.459108 0.000000 13 H 3.076539 1.766337 0.000000 14 H 2.526009 1.766337 1.768046 0.000000 Stoichiometry C4H10 Framework group C2V[SGV(C4H2),X(H8)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.472996 -0.648510 2 6 0 0.000000 -0.780867 0.721353 3 6 0 0.000000 0.780867 0.721353 4 6 0 0.000000 1.472996 -0.648510 5 1 0 0.000000 2.561856 -0.521354 6 1 0 0.884023 1.212765 -1.241356 7 1 0 -0.884023 1.212765 -1.241356 8 1 0 -0.872255 1.137470 1.283503 9 1 0 0.872255 1.137470 1.283503 10 1 0 -0.872255 -1.137470 1.283503 11 1 0 0.872255 -1.137470 1.283503 12 1 0 0.000000 -2.561856 -0.521354 13 1 0 -0.884023 -1.212765 -1.241356 14 1 0 0.884023 -1.212765 -1.241356 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9793136 5.1940889 3.9777535 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 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9145793897 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.19D-03 NBF= 28 12 12 28 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 12 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) Virtual (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=6649894. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.448973040 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) Virtual (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17626 -10.17609 -10.16923 -10.16922 -0.78238 Alpha occ. eigenvalues -- -0.71353 -0.63915 -0.55587 -0.45914 -0.44255 Alpha occ. eigenvalues -- -0.40328 -0.38462 -0.37215 -0.36069 -0.32334 Alpha occ. eigenvalues -- -0.31815 -0.30484 Alpha virt. eigenvalues -- 0.08535 0.12825 0.12957 0.15137 0.15362 Alpha virt. eigenvalues -- 0.16702 0.18673 0.20031 0.20167 0.20849 Alpha virt. eigenvalues -- 0.25826 0.25956 0.31528 0.50896 0.51344 Alpha virt. eigenvalues -- 0.53071 0.59126 0.60041 0.60253 0.64694 Alpha virt. eigenvalues -- 0.65993 0.67823 0.73695 0.85419 0.86363 Alpha virt. eigenvalues -- 0.87651 0.87862 0.88138 0.88639 0.91496 Alpha virt. eigenvalues -- 0.91895 0.96735 0.97401 1.00898 1.01286 Alpha virt. eigenvalues -- 1.03192 1.35240 1.36649 1.42930 1.46110 Alpha virt. eigenvalues -- 1.65544 1.76175 1.81862 1.84560 1.92447 Alpha virt. eigenvalues -- 1.95301 1.99959 2.03850 2.08506 2.18987 Alpha virt. eigenvalues -- 2.24367 2.28834 2.31131 2.38010 2.38375 Alpha virt. eigenvalues -- 2.44207 2.53600 2.64673 2.72708 4.10275 Alpha virt. eigenvalues -- 4.27592 4.32665 4.56614 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -10.17626 -10.17609 -10.16923 -10.16922 -0.78238 1 1 C 1S 0.01013 0.01067 0.70210 0.70198 -0.08697 2 2S 0.00029 0.00031 0.03561 0.03510 0.16384 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00009 0.00003 0.00015 -0.00007 0.02637 5 2PZ -0.00014 0.00001 -0.00007 0.00001 0.03828 6 3S 0.00290 0.00409 -0.01414 -0.01091 0.13374 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00074 0.00110 -0.00142 0.00017 0.00518 9 3PZ 0.00132 0.00157 -0.00067 -0.00054 0.00663 10 4XX -0.00021 -0.00012 -0.00631 -0.00650 -0.00156 11 4YY -0.00022 -0.00023 -0.00629 -0.00653 0.00033 12 4ZZ -0.00038 -0.00038 -0.00639 -0.00657 0.00334 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00011 -0.00004 -0.00008 -0.00003 0.00310 16 2 C 1S 0.70201 0.70224 -0.01086 -0.01031 -0.12336 17 2S 0.03504 0.03571 -0.00082 -0.00069 0.23420 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00010 0.00002 0.00011 0.00001 0.02479 20 2PZ 0.00001 -0.00004 0.00007 0.00013 -0.02408 21 3S -0.00993 -0.01835 0.00468 0.00280 0.18411 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00122 -0.00205 -0.00060 -0.00064 0.00380 24 3PZ 0.00038 0.00117 -0.00230 -0.00104 -0.00091 25 4XX -0.00635 -0.00605 0.00003 -0.00002 -0.00224 26 4YY -0.00669 -0.00601 -0.00006 -0.00004 0.00323 27 4ZZ -0.00644 -0.00618 -0.00013 -0.00018 -0.00059 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00004 0.00002 -0.00013 -0.00011 0.00097 31 3 C 1S 0.70201 -0.70224 0.01086 -0.01031 -0.12336 32 2S 0.03504 -0.03571 0.00082 -0.00069 0.23420 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00010 0.00002 0.00011 -0.00001 -0.02479 35 2PZ 0.00001 0.00004 -0.00007 0.00013 -0.02408 36 3S -0.00993 0.01835 -0.00468 0.00280 0.18411 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00122 -0.00205 -0.00060 0.00064 -0.00380 39 3PZ 0.00038 -0.00117 0.00230 -0.00104 -0.00091 40 4XX -0.00635 0.00605 -0.00003 -0.00002 -0.00224 41 4YY -0.00669 0.00601 0.00006 -0.00004 0.00323 42 4ZZ -0.00644 0.00618 0.00013 -0.00018 -0.00059 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00004 0.00002 -0.00013 0.00011 -0.00097 46 4 C 1S 0.01013 -0.01067 -0.70210 0.70198 -0.08697 47 2S 0.00029 -0.00031 -0.03561 0.03510 0.16384 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00009 0.00003 0.00015 0.00007 -0.02637 50 2PZ -0.00014 -0.00001 0.00007 0.00001 0.03828 51 3S 0.00290 -0.00409 0.01414 -0.01091 0.13374 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00074 0.00110 -0.00142 -0.00017 -0.00518 54 3PZ 0.00132 -0.00157 0.00067 -0.00054 0.00663 55 4XX -0.00021 0.00012 0.00631 -0.00650 -0.00156 56 4YY -0.00022 0.00023 0.00629 -0.00653 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0.68028 35 2PZ 0.69282 36 3S 0.59073 37 3PX 0.32786 38 3PY 0.26720 39 3PZ 0.27863 40 4XX 0.00481 41 4YY -0.00206 42 4ZZ -0.00278 43 4XY 0.00657 44 4XZ 0.01082 45 4YZ 0.00801 46 4 C 1S 1.99190 47 2S 0.67706 48 2PX 0.71285 49 2PY 0.70898 50 2PZ 0.69740 51 3S 0.63314 52 3PX 0.35840 53 3PY 0.33312 54 3PZ 0.29952 55 4XX 0.00492 56 4YY 0.00666 57 4ZZ -0.00255 58 4XY 0.00172 59 4XZ 0.01231 60 4YZ 0.00461 61 5 H 1S 0.52736 62 2S 0.33306 63 6 H 1S 0.52802 64 2S 0.32865 65 7 H 1S 0.52802 66 2S 0.32865 67 8 H 1S 0.53235 68 2S 0.33409 69 9 H 1S 0.53235 70 2S 0.33409 71 10 H 1S 0.53235 72 2S 0.33409 73 11 H 1S 0.53235 74 2S 0.33409 75 12 H 1S 0.52736 76 2S 0.33306 77 13 H 1S 0.52802 78 2S 0.32865 79 14 H 1S 0.52802 80 2S 0.32865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051133 0.383965 -0.042743 -0.011020 0.000293 0.001199 2 C 0.383965 4.958486 0.365126 -0.042743 0.004504 -0.004041 3 C -0.042743 0.365126 4.958486 0.383965 -0.029530 -0.034178 4 C -0.011020 -0.042743 0.383965 5.051133 0.373355 0.379391 5 H 0.000293 0.004504 -0.029530 0.373355 0.582234 -0.031966 6 H 0.001199 -0.004041 -0.034178 0.379391 -0.031966 0.577441 7 H 0.001199 -0.004041 -0.034178 0.379391 -0.031966 -0.033719 8 H 0.002709 -0.036369 0.381341 -0.040765 -0.003085 0.005284 9 H 0.002709 -0.036369 0.381341 -0.040765 -0.003085 -0.004564 10 H -0.040765 0.381341 -0.036369 0.002709 -0.000126 -0.000084 11 H -0.040765 0.381341 -0.036369 0.002709 -0.000126 0.000402 12 H 0.373355 -0.029530 0.004504 0.000293 -0.000008 -0.000040 13 H 0.379391 -0.034178 -0.004041 0.001199 -0.000040 0.000168 14 H 0.379391 -0.034178 -0.004041 0.001199 -0.000040 0.001379 7 8 9 10 11 12 1 C 0.001199 0.002709 0.002709 -0.040765 -0.040765 0.373355 2 C -0.004041 -0.036369 -0.036369 0.381341 0.381341 -0.029530 3 C -0.034178 0.381341 0.381341 -0.036369 -0.036369 0.004504 4 C 0.379391 -0.040765 -0.040765 0.002709 0.002709 0.000293 5 H -0.031966 -0.003085 -0.003085 -0.000126 -0.000126 -0.000008 6 H -0.033719 0.005284 -0.004564 -0.000084 0.000402 -0.000040 7 H 0.577441 -0.004564 0.005284 0.000402 -0.000084 -0.000040 8 H -0.004564 0.608729 -0.039999 -0.011391 0.004356 -0.000126 9 H 0.005284 -0.039999 0.608729 0.004356 -0.011391 -0.000126 10 H 0.000402 -0.011391 0.004356 0.608729 -0.039999 -0.003085 11 H -0.000084 0.004356 -0.011391 -0.039999 0.608729 -0.003085 12 H -0.000040 -0.000126 -0.000126 -0.003085 -0.003085 0.582234 13 H 0.001379 0.000402 -0.000084 -0.004564 0.005284 -0.031966 14 H 0.000168 -0.000084 0.000402 0.005284 -0.004564 -0.031966 13 14 1 C 0.379391 0.379391 2 C -0.034178 -0.034178 3 C -0.004041 -0.004041 4 C 0.001199 0.001199 5 H -0.000040 -0.000040 6 H 0.000168 0.001379 7 H 0.001379 0.000168 8 H 0.000402 -0.000084 9 H -0.000084 0.000402 10 H -0.004564 0.005284 11 H 0.005284 -0.004564 12 H -0.031966 -0.031966 13 H 0.577441 -0.033719 14 H -0.033719 0.577441 Mulliken charges: 1 1 C -0.440051 2 C -0.253314 3 C -0.253314 4 C -0.440051 5 H 0.139586 6 H 0.143328 7 H 0.143328 8 H 0.133561 9 H 0.133561 10 H 0.133561 11 H 0.133561 12 H 0.139586 13 H 0.143328 14 H 0.143328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013808 2 C 0.013808 3 C 0.013808 4 C -0.013808 Electronic spatial extent (au): = 378.1150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0718 Tot= 0.0718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.6693 YY= -28.3184 ZZ= -28.4877 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4892 YY= -0.1600 ZZ= -0.3292 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3720 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0048 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9472 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.6613 YYYY= -307.2852 ZZZZ= -152.1982 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.6378 XXZZ= -31.6086 YYZZ= -79.9784 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.319145793897D+02 E-N=-6.292078482030D+02 KE= 1.567878936625D+02 Symmetry A1 KE= 7.534330040161D+01 Symmetry A2 KE= 4.175861532163D+00 Symmetry B1 KE= 3.684793861457D+00 Symmetry B2 KE= 7.358393786731D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.176257 15.882632 2 (B2)--O -10.176087 15.888980 3 (B2)--O -10.169233 15.884177 4 (A1)--O -10.169222 15.881710 5 (A1)--O -0.782384 1.300998 6 (B2)--O -0.713532 1.362825 7 (A1)--O -0.639151 1.293139 8 (B2)--O -0.555872 1.312144 9 (B1)--O -0.459141 0.851138 10 (A1)--O -0.442553 0.920200 11 (A2)--O -0.403278 0.973880 12 (A1)--O -0.384619 1.154153 13 (B2)--O -0.372145 1.057195 14 (B1)--O -0.360686 0.991259 15 (B2)--O -0.323337 1.286648 16 (A1)--O -0.318149 1.238819 17 (A2)--O -0.304838 1.114051 18 (A1)--V 0.085350 0.886404 19 (B1)--V 0.128247 0.842922 20 (A1)--V 0.129567 0.978291 21 (B1)--V 0.151373 0.834531 22 (B2)--V 0.153617 1.019388 23 (A1)--V 0.167016 0.855231 24 (B2)--V 0.186728 1.192695 25 (B2)--V 0.200306 1.233720 26 (A1)--V 0.201671 1.396488 27 (A2)--V 0.208490 1.000568 28 (B2)--V 0.258256 1.414323 29 (A2)--V 0.259558 1.047870 30 (B2)--V 0.315277 1.496795 31 (A1)--V 0.508962 1.653076 32 (A1)--V 0.513435 1.611863 33 (B1)--V 0.530706 1.570530 34 (A2)--V 0.591256 1.699985 35 (A1)--V 0.600409 1.832585 36 (B2)--V 0.602533 2.132790 37 (B1)--V 0.646943 1.847670 38 (B2)--V 0.659931 2.376737 39 (A1)--V 0.678227 2.608823 40 (B2)--V 0.736952 2.620322 41 (A2)--V 0.854188 2.582695 42 (B1)--V 0.863627 2.563654 43 (A1)--V 0.876506 2.598808 44 (B1)--V 0.878625 2.533095 45 (B2)--V 0.881381 2.093685 46 (B2)--V 0.886394 2.601192 47 (A1)--V 0.914958 2.654570 48 (A2)--V 0.918946 2.450048 49 (A1)--V 0.967351 2.680436 50 (B2)--V 0.974007 2.711886 51 (A1)--V 1.008984 1.927330 52 (A2)--V 1.012862 2.235298 53 (B2)--V 1.031920 2.588761 54 (A1)--V 1.352400 2.242802 55 (B2)--V 1.366491 2.408283 56 (B1)--V 1.429296 2.558470 57 (A1)--V 1.461100 2.614582 58 (B2)--V 1.655440 2.805391 59 (A1)--V 1.761751 3.091707 60 (B2)--V 1.818624 2.877196 61 (A2)--V 1.845600 2.972834 62 (A1)--V 1.924474 3.251533 63 (B1)--V 1.953007 3.128871 64 (B2)--V 1.999587 3.447270 65 (A1)--V 2.038503 3.381184 66 (A2)--V 2.085057 3.324519 67 (B1)--V 2.189873 3.519692 68 (B2)--V 2.243666 3.467499 69 (B1)--V 2.288341 3.627712 70 (A1)--V 2.311312 3.652497 71 (B2)--V 2.380099 3.745887 72 (A2)--V 2.383753 3.707989 73 (A2)--V 2.442069 3.819547 74 (A1)--V 2.535996 4.142431 75 (B2)--V 2.646733 4.189453 76 (B2)--V 2.727080 4.320703 77 (A1)--V 4.102751 10.126333 78 (B2)--V 4.275921 10.333071 79 (A1)--V 4.326655 10.200613 80 (B2)--V 4.566138 10.516799 Total kinetic energy from orbitals= 1.567878936625D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114325/Gau-26063.EIn" output file "/scratch/webmo-13362/114325/Gau-26063.EOu" message file "/scratch/webmo-13362/114325/Gau-26063.EMs" fchk file "/scratch/webmo-13362/114325/Gau-26063.EFC" mat. el file "/scratch/webmo-13362/114325/Gau-26063.EUF" Writing Wrt12E file "/scratch/webmo-13362/114325/Gau-26063.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 3240 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H10 eclipsed butane C2v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.16921 2 C 1 s Val( 2s) 1.10673 -0.17589 3 C 1 s Ryd( 3s) 0.00034 1.30166 4 C 1 s Ryd( 4s) 0.00003 4.26034 5 C 1 px Val( 2p) 1.23582 -0.06928 6 C 1 px Ryd( 3p) 0.00087 0.65376 7 C 1 py Val( 2p) 1.20932 -0.06688 8 C 1 py Ryd( 3p) 0.00184 0.75117 9 C 1 pz Val( 2p) 1.11973 -0.04823 10 C 1 pz Ryd( 3p) 0.00070 0.57567 11 C 1 dxy Ryd( 3d) 0.00027 1.86448 12 C 1 dxz Ryd( 3d) 0.00143 2.13931 13 C 1 dyz Ryd( 3d) 0.00048 2.01549 14 C 1 dx2y2 Ryd( 3d) 0.00147 2.18784 15 C 1 dz2 Ryd( 3d) 0.00056 2.03319 16 C 2 s Cor( 1s) 2.00000 -10.17615 17 C 2 s Val( 2s) 1.04740 -0.15740 18 C 2 s Ryd( 3s) 0.00067 1.40812 19 C 2 s Ryd( 4s) 0.00004 4.31839 20 C 2 px Val( 2p) 1.23749 -0.06635 21 C 2 px Ryd( 3p) 0.00325 0.80999 22 C 2 py Val( 2p) 1.05564 -0.03515 23 C 2 py Ryd( 3p) 0.00086 0.62639 24 C 2 pz Val( 2p) 1.11252 -0.04526 25 C 2 pz Ryd( 3p) 0.00149 0.66123 26 C 2 dxy Ryd( 3d) 0.00070 1.96596 27 C 2 dxz Ryd( 3d) 0.00126 2.11721 28 C 2 dyz Ryd( 3d) 0.00065 2.06216 29 C 2 dx2y2 Ryd( 3d) 0.00093 2.18253 30 C 2 dz2 Ryd( 3d) 0.00047 2.10551 31 C 3 s Cor( 1s) 2.00000 -10.17615 32 C 3 s Val( 2s) 1.04740 -0.15740 33 C 3 s Ryd( 3s) 0.00067 1.40812 34 C 3 s Ryd( 4s) 0.00004 4.31839 35 C 3 px Val( 2p) 1.23749 -0.06635 36 C 3 px Ryd( 3p) 0.00325 0.80999 37 C 3 py Val( 2p) 1.05564 -0.03515 38 C 3 py Ryd( 3p) 0.00086 0.62639 39 C 3 pz Val( 2p) 1.11252 -0.04526 40 C 3 pz Ryd( 3p) 0.00149 0.66123 41 C 3 dxy Ryd( 3d) 0.00070 1.96596 42 C 3 dxz Ryd( 3d) 0.00126 2.11721 43 C 3 dyz Ryd( 3d) 0.00065 2.06216 44 C 3 dx2y2 Ryd( 3d) 0.00093 2.18253 45 C 3 dz2 Ryd( 3d) 0.00047 2.10551 46 C 4 s Cor( 1s) 2.00000 -10.16921 47 C 4 s Val( 2s) 1.10673 -0.17589 48 C 4 s Ryd( 3s) 0.00034 1.30166 49 C 4 s Ryd( 4s) 0.00003 4.26034 50 C 4 px Val( 2p) 1.23582 -0.06928 51 C 4 px Ryd( 3p) 0.00087 0.65376 52 C 4 py Val( 2p) 1.20932 -0.06688 53 C 4 py Ryd( 3p) 0.00184 0.75117 54 C 4 pz Val( 2p) 1.11973 -0.04823 55 C 4 pz Ryd( 3p) 0.00070 0.57567 56 C 4 dxy Ryd( 3d) 0.00027 1.86448 57 C 4 dxz Ryd( 3d) 0.00143 2.13931 58 C 4 dyz Ryd( 3d) 0.00048 2.01549 59 C 4 dx2y2 Ryd( 3d) 0.00147 2.18784 60 C 4 dz2 Ryd( 3d) 0.00056 2.03319 61 H 5 s Val( 1s) 0.76608 0.10910 62 H 5 s Ryd( 2s) 0.00081 0.66591 63 H 6 s Val( 1s) 0.77445 0.10667 64 H 6 s Ryd( 2s) 0.00091 0.69723 65 H 7 s Val( 1s) 0.77445 0.10667 66 H 7 s Ryd( 2s) 0.00091 0.69723 67 H 8 s Val( 1s) 0.76839 0.11251 68 H 8 s Ryd( 2s) 0.00133 0.66724 69 H 9 s Val( 1s) 0.76839 0.11251 70 H 9 s Ryd( 2s) 0.00133 0.66724 71 H 10 s Val( 1s) 0.76839 0.11251 72 H 10 s Ryd( 2s) 0.00133 0.66724 73 H 11 s Val( 1s) 0.76839 0.11251 74 H 11 s Ryd( 2s) 0.00133 0.66724 75 H 12 s Val( 1s) 0.76608 0.10910 76 H 12 s Ryd( 2s) 0.00081 0.66591 77 H 13 s Val( 1s) 0.77445 0.10667 78 H 13 s Ryd( 2s) 0.00091 0.69723 79 H 14 s Val( 1s) 0.77445 0.10667 80 H 14 s Ryd( 2s) 0.00091 0.69723 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67959 2.00000 4.67161 0.00799 6.67959 C 2 -0.46335 2.00000 4.45305 0.01031 6.46335 C 3 -0.46335 2.00000 4.45305 0.01031 6.46335 C 4 -0.67959 2.00000 4.67161 0.00799 6.67959 H 5 0.23311 0.00000 0.76608 0.00081 0.76689 H 6 0.22464 0.00000 0.77445 0.00091 0.77536 H 7 0.22464 0.00000 0.77445 0.00091 0.77536 H 8 0.23028 0.00000 0.76839 0.00133 0.76972 H 9 0.23028 0.00000 0.76839 0.00133 0.76972 H 10 0.23028 0.00000 0.76839 0.00133 0.76972 H 11 0.23028 0.00000 0.76839 0.00133 0.76972 H 12 0.23311 0.00000 0.76608 0.00081 0.76689 H 13 0.22464 0.00000 0.77445 0.00091 0.77536 H 14 0.22464 0.00000 0.77445 0.00091 0.77536 ==================================================================== * Total * 0.00000 7.99999 25.95284 0.04717 34.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9999% of 8) Valence 25.95284 ( 99.8186% of 26) Natural Minimal Basis 33.95283 ( 99.8613% of 34) Natural Rydberg Basis 0.04717 ( 0.1387% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.05)2p( 3.41)3p( 0.01) C 3 [core]2s( 1.05)2p( 3.41)3p( 0.01) C 4 [core]2s( 1.11)2p( 3.56) H 5 1s( 0.77) H 6 1s( 0.77) H 7 1s( 0.77) H 8 1s( 0.77) H 9 1s( 0.77) H 10 1s( 0.77) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.77) H 14 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.85584 0.14416 4 13 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 25.85585 ( 99.446% of 26) ================== ============================= Total Lewis 33.85584 ( 99.576% of 34) ----------------------------------------------------- Valence non-Lewis 0.11511 ( 0.339% of 34) Rydberg non-Lewis 0.02904 ( 0.085% of 34) ================== ============================= Total non-Lewis 0.14416 ( 0.424% of 34) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99321) BD ( 1) C 1- C 2 ( 49.91%) 0.7065* C 1 s( 28.63%)p 2.49( 71.31%)d 0.00( 0.05%) 0.0000 0.5350 -0.0105 -0.0030 0.0000 0.0000 0.3934 -0.0057 0.7472 0.0115 0.0000 0.0000 0.0158 -0.0046 0.0153 ( 50.09%) 0.7077* C 2 s( 27.37%)p 2.65( 72.59%)d 0.00( 0.05%) 0.0000 0.5230 -0.0123 -0.0016 0.0000 0.0000 -0.3533 -0.0171 -0.7751 -0.0038 0.0000 0.0000 0.0152 -0.0032 0.0153 6. (1.98914) BD ( 1) C 1- H 12 ( 61.64%) 0.7851* C 1 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 0.4871 0.0010 0.0009 0.0000 0.0000 -0.8661 0.0045 0.1077 -0.0125 0.0000 0.0000 -0.0068 -0.0253 -0.0137 ( 38.36%) 0.6194* H 12 s(100.00%) 1.0000 0.0003 7. (1.99127) BD ( 1) C 1- H 13 ( 61.36%) 0.7833* C 1 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 0.4880 0.0039 0.0009 -0.7067 0.0036 0.2166 -0.0126 -0.4631 -0.0087 -0.0104 0.0220 -0.0064 0.0154 -0.0022 ( 38.64%) 0.6216* H 13 s(100.00%) 1.0000 0.0011 8. (1.99127) BD ( 1) C 1- H 14 ( 61.36%) 0.7833* C 1 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 0.4880 0.0039 0.0009 0.7067 -0.0036 0.2166 -0.0126 -0.4631 -0.0087 0.0104 -0.0220 -0.0064 0.0154 -0.0022 ( 38.64%) 0.6216* H 14 s(100.00%) 1.0000 0.0011 9. (1.98810) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 27.49%)p 2.64( 72.46%)d 0.00( 0.05%) 0.0000 0.5242 -0.0091 -0.0015 0.0000 0.0000 0.8504 0.0052 -0.0342 0.0137 0.0000 0.0000 -0.0013 -0.0189 -0.0109 ( 50.00%) 0.7071* C 3 s( 27.49%)p 2.64( 72.46%)d 0.00( 0.05%) 0.0000 0.5242 -0.0091 -0.0015 0.0000 0.0000 -0.8504 -0.0052 -0.0342 0.0137 0.0000 0.0000 0.0013 -0.0189 -0.0109 10. (1.98450) BD ( 1) C 2- H 10 ( 61.60%) 0.7849* C 2 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 0.4751 0.0092 0.0014 -0.7065 0.0136 -0.2747 -0.0027 0.4454 0.0029 0.0139 -0.0206 -0.0084 0.0138 -0.0032 ( 38.40%) 0.6197* H 10 s(100.00%) 1.0000 0.0015 11. (1.98450) BD ( 1) C 2- H 11 ( 61.60%) 0.7849* C 2 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 0.4751 0.0092 0.0014 0.7065 -0.0136 -0.2747 -0.0027 0.4454 0.0029 -0.0139 0.0206 -0.0084 0.0138 -0.0032 ( 38.40%) 0.6197* H 11 s(100.00%) 1.0000 0.0015 12. (1.99321) BD ( 1) C 3- C 4 ( 50.09%) 0.7077* C 3 s( 27.37%)p 2.65( 72.59%)d 0.00( 0.05%) 0.0000 0.5230 -0.0123 -0.0016 0.0000 0.0000 0.3533 0.0171 -0.7751 -0.0038 0.0000 0.0000 -0.0152 -0.0032 0.0153 ( 49.91%) 0.7065* C 4 s( 28.63%)p 2.49( 71.31%)d 0.00( 0.05%) 0.0000 0.5350 -0.0105 -0.0030 0.0000 0.0000 -0.3934 0.0057 0.7472 0.0115 0.0000 0.0000 -0.0158 -0.0046 0.0153 13. (1.98450) BD ( 1) C 3- H 8 ( 61.60%) 0.7849* C 3 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 0.4751 0.0092 0.0014 -0.7065 0.0136 0.2747 0.0027 0.4454 0.0029 -0.0139 -0.0206 0.0084 0.0138 -0.0032 ( 38.40%) 0.6197* H 8 s(100.00%) 1.0000 0.0015 14. (1.98450) BD ( 1) C 3- H 9 ( 61.60%) 0.7849* C 3 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 0.4751 0.0092 0.0014 0.7065 -0.0136 0.2747 0.0027 0.4454 0.0029 0.0139 0.0206 0.0084 0.0138 -0.0032 ( 38.40%) 0.6197* H 9 s(100.00%) 1.0000 0.0015 15. (1.98914) BD ( 1) C 4- H 5 ( 61.64%) 0.7851* C 4 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 0.4871 0.0010 0.0009 0.0000 0.0000 0.8661 -0.0045 0.1077 -0.0125 0.0000 0.0000 0.0068 -0.0253 -0.0137 ( 38.36%) 0.6194* H 5 s(100.00%) 1.0000 0.0003 16. (1.99127) BD ( 1) C 4- H 6 ( 61.36%) 0.7833* C 4 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 0.4880 0.0039 0.0009 0.7067 -0.0036 -0.2166 0.0126 -0.4631 -0.0087 -0.0104 -0.0220 0.0064 0.0154 -0.0022 ( 38.64%) 0.6216* H 6 s(100.00%) 1.0000 0.0011 17. (1.99127) BD ( 1) C 4- H 7 ( 61.36%) 0.7833* C 4 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 0.4880 0.0039 0.0009 -0.7067 0.0036 -0.2166 0.0126 -0.4631 -0.0087 0.0104 0.0220 0.0064 0.0154 -0.0022 ( 38.64%) 0.6216* H 7 s(100.00%) 1.0000 0.0011 ---------------- non-Lewis ---------------------------------------------------- 18. (0.00681) BD*( 1) C 1- C 2 ( 50.09%) 0.7077* C 1 s( 28.63%)p 2.49( 71.31%)d 0.00( 0.05%) 0.0000 0.5350 -0.0105 -0.0030 0.0000 0.0000 0.3934 -0.0057 0.7472 0.0115 0.0000 0.0000 0.0158 -0.0046 0.0153 ( 49.91%) -0.7065* C 2 s( 27.37%)p 2.65( 72.59%)d 0.00( 0.05%) 0.0000 0.5230 -0.0123 -0.0016 0.0000 0.0000 -0.3533 -0.0171 -0.7751 -0.0038 0.0000 0.0000 0.0152 -0.0032 0.0153 19. (0.00488) BD*( 1) C 1- H 12 ( 38.36%) 0.6194* C 1 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 -0.4871 -0.0010 -0.0009 0.0000 0.0000 0.8661 -0.0045 -0.1077 0.0125 0.0000 0.0000 0.0068 0.0253 0.0137 ( 61.64%) -0.7851* H 12 s(100.00%) -1.0000 -0.0003 20. (0.00824) BD*( 1) C 1- H 13 ( 38.64%) 0.6216* C 1 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 -0.4880 -0.0039 -0.0009 0.7067 -0.0036 -0.2166 0.0126 0.4631 0.0087 0.0104 -0.0220 0.0064 -0.0154 0.0022 ( 61.36%) -0.7833* H 13 s(100.00%) -1.0000 -0.0011 21. (0.00824) BD*( 1) C 1- H 14 ( 38.64%) 0.6216* C 1 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 -0.4880 -0.0039 -0.0009 -0.7067 0.0036 -0.2166 0.0126 0.4631 0.0087 -0.0104 0.0220 0.0064 -0.0154 0.0022 ( 61.36%) -0.7833* H 14 s(100.00%) -1.0000 -0.0011 22. (0.01740) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 27.49%)p 2.64( 72.46%)d 0.00( 0.05%) 0.0000 0.5242 -0.0091 -0.0015 0.0000 0.0000 0.8504 0.0052 -0.0342 0.0137 0.0000 0.0000 -0.0013 -0.0189 -0.0109 ( 50.00%) -0.7071* C 3 s( 27.49%)p 2.64( 72.46%)d 0.00( 0.05%) 0.0000 0.5242 -0.0091 -0.0015 0.0000 0.0000 -0.8504 -0.0052 -0.0342 0.0137 0.0000 0.0000 0.0013 -0.0189 -0.0109 23. (0.01034) BD*( 1) C 2- H 10 ( 38.40%) 0.6197* C 2 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 -0.4751 -0.0092 -0.0014 0.7065 -0.0136 0.2747 0.0027 -0.4454 -0.0029 -0.0139 0.0206 0.0084 -0.0138 0.0032 ( 61.60%) -0.7849* H 10 s(100.00%) -1.0000 -0.0015 24. (0.01034) BD*( 1) C 2- H 11 ( 38.40%) 0.6197* C 2 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 -0.4751 -0.0092 -0.0014 -0.7065 0.0136 0.2747 0.0027 -0.4454 -0.0029 0.0139 -0.0206 0.0084 -0.0138 0.0032 ( 61.60%) -0.7849* H 11 s(100.00%) -1.0000 -0.0015 25. (0.00681) BD*( 1) C 3- C 4 ( 49.91%) 0.7065* C 3 s( 27.37%)p 2.65( 72.59%)d 0.00( 0.05%) 0.0000 -0.5230 0.0123 0.0016 0.0000 0.0000 -0.3533 -0.0171 0.7751 0.0038 0.0000 0.0000 0.0152 0.0032 -0.0153 ( 50.09%) -0.7077* C 4 s( 28.63%)p 2.49( 71.31%)d 0.00( 0.05%) 0.0000 -0.5350 0.0105 0.0030 0.0000 0.0000 0.3934 -0.0057 -0.7472 -0.0115 0.0000 0.0000 0.0158 0.0046 -0.0153 26. (0.01034) BD*( 1) C 3- H 8 ( 38.40%) 0.6197* C 3 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 -0.4751 -0.0092 -0.0014 0.7065 -0.0136 -0.2747 -0.0027 -0.4454 -0.0029 0.0139 0.0206 -0.0084 -0.0138 0.0032 ( 61.60%) -0.7849* H 8 s(100.00%) -1.0000 -0.0015 27. (0.01034) BD*( 1) C 3- H 9 ( 38.40%) 0.6197* C 3 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 -0.4751 -0.0092 -0.0014 -0.7065 0.0136 -0.2747 -0.0027 -0.4454 -0.0029 -0.0139 -0.0206 -0.0084 -0.0138 0.0032 ( 61.60%) -0.7849* H 9 s(100.00%) -1.0000 -0.0015 28. (0.00488) BD*( 1) C 4- H 5 ( 38.36%) 0.6194* C 4 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 -0.4871 -0.0010 -0.0009 0.0000 0.0000 -0.8661 0.0045 -0.1077 0.0125 0.0000 0.0000 -0.0068 0.0253 0.0137 ( 61.64%) -0.7851* H 5 s(100.00%) -1.0000 -0.0003 29. (0.00824) BD*( 1) C 4- H 6 ( 38.64%) 0.6216* C 4 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 -0.4880 -0.0039 -0.0009 -0.7067 0.0036 0.2166 -0.0126 0.4631 0.0087 0.0104 0.0220 -0.0064 -0.0154 0.0022 ( 61.36%) -0.7833* H 6 s(100.00%) -1.0000 -0.0011 30. (0.00824) BD*( 1) C 4- H 7 ( 38.64%) 0.6216* C 4 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 -0.4880 -0.0039 -0.0009 0.7067 -0.0036 0.2166 -0.0126 0.4631 0.0087 -0.0104 -0.0220 -0.0064 -0.0154 0.0022 ( 61.36%) -0.7833* H 7 s(100.00%) -1.0000 -0.0011 31. (0.00175) RY ( 1) C 1 s( 2.80%)p31.30( 87.70%)d 3.39( 9.50%) 0.0000 -0.0095 0.1664 -0.0156 0.0000 0.0000 -0.0210 -0.8988 0.0089 0.2619 0.0000 0.0000 -0.1056 0.2171 0.1916 32. (0.00115) RY ( 2) C 1 s( 0.00%)p 1.00( 74.09%)d 0.35( 25.91%) 0.0000 0.0000 0.0000 0.0000 0.0194 0.8605 0.0000 0.0000 0.0000 0.0000 0.0525 0.5063 0.0000 0.0000 0.0000 33. (0.00021) RY ( 3) C 1 s( 64.77%)p 0.00( 0.09%)d 0.54( 35.13%) 0.0000 0.0010 0.7804 -0.1969 0.0000 0.0000 0.0098 -0.0290 -0.0022 -0.0005 0.0000 0.0000 0.4523 -0.2920 -0.2479 34. (0.00010) RY ( 4) C 1 s( 5.61%)p16.23( 91.03%)d 0.60( 3.36%) 35. (0.00001) RY ( 5) C 1 s( 28.11%)p 0.47( 13.27%)d 2.09( 58.62%) 36. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 9.30%)d 9.75( 90.70%) 37. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 16.73%)d 4.98( 83.27%) 38. (0.00000) RY ( 8) C 1 s( 13.66%)p 0.36( 4.86%)d 5.97( 81.49%) 39. (0.00000) RY ( 9) C 1 s( 79.51%)p 0.03( 2.58%)d 0.23( 17.91%) 40. (0.00000) RY (10) C 1 s( 5.55%)p 0.12( 0.65%)d16.91( 93.80%) 41. (0.00318) RY ( 1) C 2 s( 0.00%)p 1.00( 92.42%)d 0.08( 7.58%) 0.0000 0.0000 0.0000 0.0000 0.0281 0.9610 0.0000 0.0000 0.0000 0.0000 0.1845 -0.2043 0.0000 0.0000 0.0000 42. (0.00157) RY ( 2) C 2 s( 1.93%)p41.57( 80.32%)d 9.18( 17.75%) 0.0000 0.0090 0.1378 -0.0159 0.0000 0.0000 0.0113 0.2531 -0.0090 -0.8596 0.0000 0.0000 -0.3909 0.1288 0.0896 43. (0.00067) RY ( 3) C 2 s( 7.03%)p10.94( 76.89%)d 2.29( 16.08%) 0.0000 0.0040 0.2651 -0.0034 0.0000 0.0000 -0.0020 0.7834 -0.0182 0.3935 0.0000 0.0000 -0.1100 0.2927 0.2511 44. (0.00026) RY ( 4) C 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0146 0.0000 0.0000 0.0000 0.0000 0.7074 0.7066 0.0000 0.0000 0.0000 45. (0.00020) RY ( 5) C 2 s( 90.09%)p 0.08( 6.92%)d 0.03( 2.99%) 0.0000 0.0000 0.8832 -0.3475 0.0000 0.0000 0.0092 -0.2628 -0.0076 -0.0032 0.0000 0.0000 0.1468 -0.0798 0.0449 46. (0.00010) RY ( 6) C 2 s( 1.34%)p 7.29( 9.81%)d66.06( 88.84%) 0.0000 0.0022 0.1035 -0.0523 0.0000 0.0000 -0.0263 0.2946 -0.0121 0.1025 0.0000 0.0000 -0.3406 -0.5937 -0.6480 47. (0.00001) RY ( 7) C 2 s( 45.08%)p 0.34( 15.43%)d 0.88( 39.49%) 48. (0.00001) RY ( 8) C 2 s( 0.00%)p 1.00( 7.68%)d12.03( 92.32%) 49. (0.00000) RY ( 9) C 2 s( 45.39%)p 0.07( 3.26%)d 1.13( 51.35%) 50. (0.00000) RY (10) C 2 s( 9.11%)p 0.83( 7.54%)d 9.15( 83.35%) 51. (0.00318) RY ( 1) C 3 s( 0.00%)p 1.00( 92.42%)d 0.08( 7.58%) 0.0000 0.0000 0.0000 0.0000 0.0281 0.9610 0.0000 0.0000 0.0000 0.0000 -0.1845 -0.2043 0.0000 0.0000 0.0000 52. (0.00157) RY ( 2) C 3 s( 1.93%)p41.57( 80.32%)d 9.18( 17.75%) 0.0000 0.0090 0.1378 -0.0159 0.0000 0.0000 -0.0113 -0.2531 -0.0090 -0.8596 0.0000 0.0000 0.3909 0.1288 0.0896 53. (0.00067) RY ( 3) C 3 s( 7.03%)p10.94( 76.89%)d 2.29( 16.08%) 0.0000 0.0040 0.2651 -0.0034 0.0000 0.0000 0.0020 -0.7834 -0.0182 0.3935 0.0000 0.0000 0.1100 0.2927 0.2511 54. (0.00026) RY ( 4) C 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0146 0.0000 0.0000 0.0000 0.0000 -0.7074 0.7066 0.0000 0.0000 0.0000 55. (0.00020) RY ( 5) C 3 s( 90.09%)p 0.08( 6.92%)d 0.03( 2.99%) 0.0000 0.0000 0.8832 -0.3475 0.0000 0.0000 -0.0092 0.2628 -0.0076 -0.0032 0.0000 0.0000 -0.1468 -0.0798 0.0449 56. (0.00010) RY ( 6) C 3 s( 1.34%)p 7.29( 9.81%)d66.06( 88.84%) 0.0000 0.0022 0.1035 -0.0523 0.0000 0.0000 0.0263 -0.2946 -0.0121 0.1025 0.0000 0.0000 0.3406 -0.5937 -0.6480 57. (0.00001) RY ( 7) C 3 s( 45.08%)p 0.34( 15.43%)d 0.88( 39.49%) 58. (0.00001) RY ( 8) C 3 s( 0.00%)p 1.00( 7.68%)d12.03( 92.32%) 59. (0.00000) RY ( 9) C 3 s( 45.39%)p 0.07( 3.26%)d 1.13( 51.35%) 60. (0.00000) RY (10) C 3 s( 9.11%)p 0.83( 7.54%)d 9.15( 83.35%) 61. (0.00175) RY ( 1) C 4 s( 2.80%)p31.30( 87.70%)d 3.39( 9.50%) 0.0000 -0.0095 0.1664 -0.0156 0.0000 0.0000 0.0210 0.8988 0.0089 0.2619 0.0000 0.0000 0.1056 0.2171 0.1916 62. (0.00115) RY ( 2) C 4 s( 0.00%)p 1.00( 74.09%)d 0.35( 25.91%) 0.0000 0.0000 0.0000 0.0000 0.0194 0.8605 0.0000 0.0000 0.0000 0.0000 -0.0525 0.5063 0.0000 0.0000 0.0000 63. (0.00021) RY ( 3) C 4 s( 64.77%)p 0.00( 0.09%)d 0.54( 35.13%) 0.0000 0.0010 0.7804 -0.1969 0.0000 0.0000 -0.0098 0.0290 -0.0022 -0.0005 0.0000 0.0000 -0.4523 -0.2920 -0.2479 64. (0.00010) RY ( 4) C 4 s( 5.61%)p16.23( 91.03%)d 0.60( 3.36%) 65. (0.00001) RY ( 5) C 4 s( 28.11%)p 0.47( 13.27%)d 2.09( 58.62%) 66. (0.00000) RY ( 6) C 4 s( 0.00%)p 1.00( 9.30%)d 9.75( 90.70%) 67. (0.00000) RY ( 7) C 4 s( 0.00%)p 1.00( 16.73%)d 4.98( 83.27%) 68. (0.00000) RY ( 8) C 4 s( 13.66%)p 0.36( 4.86%)d 5.97( 81.49%) 69. (0.00000) RY ( 9) C 4 s( 79.51%)p 0.03( 2.58%)d 0.23( 17.91%) 70. (0.00000) RY (10) C 4 s( 5.55%)p 0.12( 0.65%)d16.91( 93.80%) 71. (0.00081) RY ( 1) H 5 s(100.00%) -0.0003 1.0000 72. (0.00091) RY ( 1) H 6 s(100.00%) -0.0011 1.0000 73. (0.00091) RY ( 1) H 7 s(100.00%) -0.0011 1.0000 74. (0.00134) RY ( 1) H 8 s(100.00%) -0.0015 1.0000 75. (0.00134) RY ( 1) H 9 s(100.00%) -0.0015 1.0000 76. (0.00134) RY ( 1) H 10 s(100.00%) -0.0015 1.0000 77. (0.00134) RY ( 1) H 11 s(100.00%) -0.0015 1.0000 78. (0.00081) RY ( 1) H 12 s(100.00%) -0.0003 1.0000 79. (0.00091) RY ( 1) H 13 s(100.00%) -0.0011 1.0000 80. (0.00091) RY ( 1) H 14 s(100.00%) -0.0011 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. BD ( 1) C 1- C 2 26.8 90.0 -- -- -- 154.3 270.0 1.1 9. BD ( 1) C 2- C 3 90.0 90.0 91.1 90.0 1.1 91.1 270.0 1.1 12. BD ( 1) C 3- C 4 153.2 90.0 154.3 90.0 1.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. BD ( 1) C 1- C 2 52. RY ( 2) C 3 0.63 1.42 0.027 6. BD ( 1) C 1- H 12 22. BD*( 1) C 2- C 3 3.49 0.84 0.048 7. BD ( 1) C 1- H 13 24. BD*( 1) C 2- H 11 2.24 0.92 0.041 7. BD ( 1) C 1- H 13 41. RY ( 1) C 2 0.58 1.44 0.026 8. BD ( 1) C 1- H 14 23. BD*( 1) C 2- H 10 2.24 0.92 0.041 8. BD ( 1) C 1- H 14 41. RY ( 1) C 2 0.58 1.44 0.026 9. BD ( 1) C 2- C 3 19. BD*( 1) C 1- H 12 1.24 0.95 0.031 9. BD ( 1) C 2- C 3 28. BD*( 1) C 4- H 5 1.24 0.95 0.031 9. BD ( 1) C 2- C 3 31. RY ( 1) C 1 0.61 1.47 0.027 9. BD ( 1) C 2- C 3 61. RY ( 1) C 4 0.61 1.47 0.027 10. BD ( 1) C 2- H 10 21. BD*( 1) C 1- H 14 2.90 0.91 0.046 10. BD ( 1) C 2- H 10 25. BD*( 1) C 3- C 4 1.14 0.85 0.028 10. BD ( 1) C 2- H 10 27. BD*( 1) C 3- H 9 0.52 0.91 0.020 10. BD ( 1) C 2- H 10 32. RY ( 2) C 1 0.51 1.52 0.025 10. BD ( 1) C 2- H 10 51. RY ( 1) C 3 0.63 1.43 0.027 11. BD ( 1) C 2- H 11 20. BD*( 1) C 1- H 13 2.90 0.91 0.046 11. BD ( 1) C 2- H 11 25. BD*( 1) C 3- C 4 1.14 0.85 0.028 11. BD ( 1) C 2- H 11 26. BD*( 1) C 3- H 8 0.52 0.91 0.020 11. BD ( 1) C 2- H 11 32. RY ( 2) C 1 0.51 1.52 0.025 11. BD ( 1) C 2- H 11 51. RY ( 1) C 3 0.63 1.43 0.027 12. BD ( 1) C 3- C 4 42. RY ( 2) C 2 0.63 1.42 0.027 13. BD ( 1) C 3- H 8 18. BD*( 1) C 1- C 2 1.14 0.85 0.028 13. BD ( 1) C 3- H 8 24. BD*( 1) C 2- H 11 0.52 0.91 0.020 13. BD ( 1) C 3- H 8 29. BD*( 1) C 4- H 6 2.90 0.91 0.046 13. BD ( 1) C 3- H 8 41. RY ( 1) C 2 0.63 1.43 0.027 13. BD ( 1) C 3- H 8 62. RY ( 2) C 4 0.51 1.52 0.025 14. BD ( 1) C 3- H 9 18. BD*( 1) C 1- C 2 1.14 0.85 0.028 14. BD ( 1) C 3- H 9 23. BD*( 1) C 2- H 10 0.52 0.91 0.020 14. BD ( 1) C 3- H 9 30. BD*( 1) C 4- H 7 2.90 0.91 0.046 14. BD ( 1) C 3- H 9 41. RY ( 1) C 2 0.63 1.43 0.027 14. BD ( 1) C 3- H 9 62. RY ( 2) C 4 0.51 1.52 0.025 15. BD ( 1) C 4- H 5 22. BD*( 1) C 2- C 3 3.49 0.84 0.048 16. BD ( 1) C 4- H 6 26. BD*( 1) C 3- H 8 2.24 0.92 0.041 16. BD ( 1) C 4- H 6 51. RY ( 1) C 3 0.58 1.44 0.026 17. BD ( 1) C 4- H 7 27. BD*( 1) C 3- H 9 2.24 0.92 0.041 17. BD ( 1) C 4- H 7 51. RY ( 1) C 3 0.58 1.44 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H10) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.16921 2. CR ( 1) C 2 2.00000 -10.17615 3. CR ( 1) C 3 2.00000 -10.17615 4. CR ( 1) C 4 2.00000 -10.16921 5. BD ( 1) C 1- C 2 1.99321 -0.50004 52(v) 6. BD ( 1) C 1- H 12 1.98914 -0.45302 22(v) 7. BD ( 1) C 1- H 13 1.99127 -0.45423 24(v),41(v) 8. BD ( 1) C 1- H 14 1.99127 -0.45423 23(v),41(v) 9. BD ( 1) C 2- C 3 1.98810 -0.48820 19(v),28(v),31(v),61(v) 10. BD ( 1) C 2- H 10 1.98450 -0.44619 21(v),25(v),51(v),27(v) 32(v) 11. BD ( 1) C 2- H 11 1.98450 -0.44619 20(v),25(v),51(v),26(v) 32(v) 12. BD ( 1) C 3- C 4 1.99321 -0.50004 42(v) 13. BD ( 1) C 3- H 8 1.98450 -0.44619 29(v),18(v),41(v),24(v) 62(v) 14. BD ( 1) C 3- H 9 1.98450 -0.44619 30(v),18(v),41(v),23(v) 62(v) 15. BD ( 1) C 4- H 5 1.98914 -0.45302 22(v) 16. BD ( 1) C 4- H 6 1.99127 -0.45423 26(v),51(v) 17. BD ( 1) C 4- H 7 1.99127 -0.45423 27(v),51(v) ------ non-Lewis ---------------------------------- 18. BD*( 1) C 1- C 2 0.00681 0.40077 19. BD*( 1) C 1- H 12 0.00488 0.46541 20. BD*( 1) C 1- H 13 0.00824 0.46314 21. BD*( 1) C 1- H 14 0.00824 0.46314 22. BD*( 1) C 2- C 3 0.01740 0.38268 23. BD*( 1) C 2- H 10 0.01034 0.46755 24. BD*( 1) C 2- H 11 0.01034 0.46755 25. BD*( 1) C 3- C 4 0.00681 0.40077 26. BD*( 1) C 3- H 8 0.01034 0.46755 27. BD*( 1) C 3- H 9 0.01034 0.46755 28. BD*( 1) C 4- H 5 0.00488 0.46541 29. BD*( 1) C 4- H 6 0.00824 0.46314 30. BD*( 1) C 4- H 7 0.00824 0.46314 31. RY ( 1) C 1 0.00175 0.97758 32. RY ( 2) C 1 0.00115 1.07294 33. RY ( 3) C 1 0.00021 1.72468 34. RY ( 4) C 1 0.00010 0.78102 35. RY ( 5) C 1 0.00001 1.89767 36. RY ( 6) C 1 0.00000 1.88864 37. RY ( 7) C 1 0.00000 1.69087 38. RY ( 8) C 1 0.00000 2.01541 39. RY ( 9) C 1 0.00000 3.40286 40. RY (10) C 1 0.00000 2.31415 41. RY ( 1) C 2 0.00318 0.98602 42. RY ( 2) C 2 0.00157 0.92143 43. RY ( 3) C 2 0.00067 0.97459 44. RY ( 4) C 2 0.00026 1.88473 45. RY ( 5) C 2 0.00020 1.88090 46. RY ( 6) C 2 0.00010 2.03088 47. RY ( 7) C 2 0.00001 2.58944 48. RY ( 8) C 2 0.00001 2.01771 49. RY ( 9) C 2 0.00000 2.96943 50. RY (10) C 2 0.00000 1.98473 51. RY ( 1) C 3 0.00318 0.98602 52. RY ( 2) C 3 0.00157 0.92143 53. RY ( 3) C 3 0.00067 0.97459 54. RY ( 4) C 3 0.00026 1.88473 55. RY ( 5) C 3 0.00020 1.88090 56. RY ( 6) C 3 0.00010 2.03088 57. RY ( 7) C 3 0.00001 2.58944 58. RY ( 8) C 3 0.00001 2.01771 59. RY ( 9) C 3 0.00000 2.96943 60. RY (10) C 3 0.00000 1.98473 61. RY ( 1) C 4 0.00175 0.97758 62. RY ( 2) C 4 0.00115 1.07294 63. RY ( 3) C 4 0.00021 1.72468 64. RY ( 4) C 4 0.00010 0.78102 65. RY ( 5) C 4 0.00001 1.89767 66. RY ( 6) C 4 0.00000 1.88864 67. RY ( 7) C 4 0.00000 1.69087 68. RY ( 8) C 4 0.00000 2.01541 69. RY ( 9) C 4 0.00000 3.40286 70. RY (10) C 4 0.00000 2.31415 71. RY ( 1) H 5 0.00081 0.66576 72. RY ( 1) H 6 0.00091 0.69659 73. RY ( 1) H 7 0.00091 0.69659 74. RY ( 1) H 8 0.00134 0.66636 75. RY ( 1) H 9 0.00134 0.66636 76. RY ( 1) H 10 0.00134 0.66636 77. RY ( 1) H 11 0.00134 0.66636 78. RY ( 1) H 12 0.00081 0.66576 79. RY ( 1) H 13 0.00091 0.69659 80. RY ( 1) H 14 0.00091 0.69659 ------------------------------- Total Lewis 33.85584 ( 99.5760%) Valence non-Lewis 0.11511 ( 0.3386%) Rydberg non-Lewis 0.02904 ( 0.0854%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 2 10 S 2 11 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1922213 words of 99968484 available 9 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 9 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.14416, f(w)=0.75485 converged after 10 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.14416 0.00605 0.75485 0.78837 0.78837 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 1 1 0 0 0 3. C 0 1 0 1 0 0 0 1 1 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 93.80 2 0.49 C 1- C 2, ( C 1- H 14), ( C 2- H 10), H 14 3 0.49 C 1- C 2, ( C 1- H 13), ( C 2- H 11), H 13 4 0.49 C 3- C 4, ( C 3- H 8), ( C 4- H 6), H 6 5 0.49 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 7 6 0.48 C 1- C 2, ( C 1- H 13), ( C 2- H 11), H 11 7 0.48 C 1- C 2, ( C 1- H 14), ( C 2- H 10), H 10 8 0.48 C 3- C 4, ( C 3- H 8), ( C 4- H 6), H 8 9 0.48 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 9 10 0.47 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 11 0.47 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 12 0.28 C 1- C 2, ( C 1- H 12), ( C 2- C 3), H 12 13 0.28 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 14 0.21 C 2- C 3, ( C 2- H 10), ( C 3- C 4), C 4 15 0.21 C 2- C 3, ( C 2- H 11), ( C 3- C 4), C 4 16 0.21 ( C 1- C 2), C 2- C 3, ( C 3- H 8), C 1 17 0.21 ( C 1- C 2), C 2- C 3, ( C 3- H 9), C 1 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0042 1.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0226 0.0047 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9943 --- 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0284 --- 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.9934 0.0047 1.0226 0.0000 0.0000 0.0000 0.9883 0.9883 c 0.0000 0.9850 --- 0.9943 0.0000 0.0000 0.0000 0.7589 0.7589 i 0.0000 0.0083 --- 0.0284 0.0000 0.0000 0.0000 0.2293 0.2293 4. C t 0.0000 0.0000 1.0226 0.0042 0.9925 0.9903 0.9903 0.0000 0.0000 c 0.0000 0.0000 0.9943 --- 0.7615 0.7653 0.7653 0.0000 0.0000 i 0.0000 0.0000 0.0284 --- 0.2310 0.2250 0.2250 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9925 0.0028 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7615 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2310 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9903 0.0000 0.0049 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7653 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2250 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9903 0.0000 0.0000 0.0049 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7653 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2250 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9883 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 c 0.0000 0.0000 0.7589 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2293 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.9883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 c 0.0000 0.0000 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.2293 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.9883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.9925 0.9903 0.9903 c 0.0000 0.0000 0.7615 0.7653 0.7653 i 0.0000 0.0000 0.2310 0.2250 0.2250 2. C t 0.9883 0.9883 0.0000 0.0000 0.0000 c 0.7589 0.7589 0.0000 0.0000 0.0000 i 0.2293 0.2293 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0048 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0048 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0028 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0049 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0049 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9958 3.2863 0.7095 2. C 3.9925 3.4972 0.4953 3. C 3.9925 3.4972 0.4953 4. C 3.9958 3.2863 0.7095 5. H 0.9925 0.7615 0.2310 6. H 0.9903 0.7653 0.2250 7. H 0.9903 0.7653 0.2250 8. H 0.9883 0.7589 0.2293 9. H 0.9883 0.7589 0.2293 10. H 0.9883 0.7589 0.2293 11. H 0.9883 0.7589 0.2293 12. H 0.9925 0.7615 0.2310 13. H 0.9903 0.7653 0.2250 14. H 0.9903 0.7653 0.2250 $NRTSTR STR ! Wgt = 93.80% BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 2 10 S 2 11 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END $END Maximum scratch memory used by NBO was 2069760 words Maximum scratch memory used by G09NBO was 41034 words Read Unf file /scratch/webmo-13362/114325/Gau-26063.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H10 eclipsed butane C2v NAtoms= 14 NBasis= 80 NBsUse= 80 ICharg= 0 Multip= 1 NE= 34 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 14 LenBuf= 4000 N= 14 0 0 0 0 Recovered energy= -158.448973040 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C4H10\BESSELMAN\26-Apr-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C4H10 eclipsed butane C2v\\0,1\C\C,1,1.534785715\C,2,1.561734,1,116.80 53783\C,3,1.534785715,2,116.8053783,1,0.,0\H,4,1.096259435,3,110.14460 26,2,180.,0\H,4,1.095756915,3,112.0738382,2,-60.52642318,0\H,4,1.09575 6915,3,112.0738382,2,60.52642318,0\H,3,1.097272576,2,108.9649904,1,122 .8009288,0\H,3,1.097272576,2,108.9649904,1,-122.8009288,0\H,2,1.097272 576,1,108.1017819,3,123.2461482,0\H,2,1.097272576,1,108.1017819,3,-123 .2461482,0\H,1,1.096259435,2,110.1446026,3,180.,0\H,1,1.095756915,2,11 2.0738382,3,-60.52642318,0\H,1,1.095756915,2,112.0738382,3,60.52642318 ,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-158.448973\RMSD=6.540e-09\ Dipole=-0.0127421,0.,0.0252191\Quadrupole=-0.1445169,0.3636771,-0.2191 602,0.,0.0506418,0.\PG=C02V [SGV(C4H2),X(H8)]\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 26 05:45:11 2017.