Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112160/Gau-8841.inp" -scrdir="/scratch/webmo-13362/112160/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8842. 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 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------ C6H6O phenol ------------ 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 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.39512 B2 1.39575 B3 1.39886 B4 1.39921 B5 1.39287 B6 1.08693 B7 1.08552 B8 1.36913 B9 0.96975 B10 1.08897 B11 1.08688 B12 1.08598 A1 120.52432 A2 119.7636 A3 120.08117 A4 119.57572 A5 119.25251 A6 118.89016 A7 122.58234 A8 108.8423 A9 120.31813 A10 120.18151 A11 120.33316 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 180. D9 180. D10 180. 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 1.395124 3 6 0 1.202320 0.000000 2.104033 4 6 0 2.417265 0.000000 1.410701 5 6 0 2.426279 0.000000 0.011516 6 6 0 1.219350 0.000000 -0.683755 7 1 0 1.232482 0.000000 -1.770602 8 1 0 3.380059 0.000000 -0.506799 9 8 0 3.629425 0.000000 2.047249 10 1 0 3.480008 0.000000 3.005424 11 1 0 1.198402 0.000000 3.192997 12 1 0 -0.939537 0.000000 1.941542 13 1 0 -0.937316 0.000000 -0.548451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395124 0.000000 3 C 2.423330 1.395753 0.000000 4 C 2.798794 2.417315 1.398857 0.000000 5 C 2.426306 2.793063 2.424191 1.399214 0.000000 6 C 1.397975 2.410094 2.787840 2.412830 1.392867 7 H 2.157323 3.397181 3.874752 3.394760 2.145016 8 H 3.417842 3.878416 3.399851 2.145642 1.085517 9 O 4.167008 3.687545 2.427769 1.369133 2.364693 10 H 4.598155 3.834517 2.449565 1.916393 3.173930 11 H 3.410483 2.160674 1.088971 2.159214 3.410205 12 H 2.156922 1.086877 2.148012 3.398516 3.879911 13 H 1.085983 2.157787 3.407890 3.884777 3.409887 6 7 8 9 10 6 C 0.000000 7 H 1.086926 0.000000 8 H 2.167944 2.491843 0.000000 9 O 3.642369 4.507917 2.566193 0.000000 10 H 4.326733 5.278427 3.513645 0.969754 0.000000 11 H 3.876809 4.963715 4.295127 2.687492 2.289304 12 H 3.398967 4.300893 4.965207 4.570184 4.545791 13 H 2.160906 2.490317 4.317576 5.252883 5.669460 11 12 13 11 H 0.000000 12 H 2.477280 0.000000 13 H 4.308099 2.489994 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020880 -1.857474 0.000000 2 6 0 -1.189275 -1.163286 0.000000 3 6 0 -1.205942 0.232367 0.000000 4 6 0 0.000000 0.941242 0.000000 5 6 0 1.218162 0.252852 0.000000 6 6 0 1.220707 -1.140013 0.000000 7 1 0 2.169991 -1.669416 0.000000 8 1 0 2.142341 0.822274 0.000000 9 8 0 0.050995 2.309425 0.000000 10 1 0 -0.854489 2.656588 0.000000 11 1 0 -2.152478 0.770816 0.000000 12 1 0 -2.130743 -1.706369 0.000000 13 1 0 0.030225 -2.943417 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6465610 2.6128807 1.7862939 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 **** There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7354184826 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 117 RedAO= T EigKep= 6.89D-04 NBF= 89 28 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=36743494. 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) = -307.464870465 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17734 -10.24764 -10.19086 -10.18887 -10.18833 Alpha occ. eigenvalues -- -10.18223 -10.18107 -1.05714 -0.84470 -0.74478 Alpha occ. eigenvalues -- -0.73339 -0.62071 -0.59819 -0.54050 -0.49535 Alpha occ. eigenvalues -- -0.46147 -0.43480 -0.42056 -0.40285 -0.38571 Alpha occ. eigenvalues -- -0.35818 -0.33706 -0.33065 -0.24894 -0.21895 Alpha virt. eigenvalues -- 0.00130 0.01705 0.06862 0.09363 0.14477 Alpha virt. eigenvalues -- 0.15673 0.16993 0.18890 0.18956 0.24372 Alpha virt. eigenvalues -- 0.30005 0.30562 0.34332 0.35415 0.48313 Alpha virt. eigenvalues -- 0.51554 0.52447 0.54906 0.56940 0.59606 Alpha virt. eigenvalues -- 0.59956 0.60482 0.61415 0.61830 0.62084 Alpha virt. eigenvalues -- 0.64312 0.66471 0.67534 0.75440 0.75797 Alpha virt. eigenvalues -- 0.83696 0.83762 0.85256 0.86638 0.89524 Alpha virt. eigenvalues -- 0.92810 0.93481 0.95623 0.95753 0.99000 Alpha virt. eigenvalues -- 1.04041 1.10019 1.11563 1.17389 1.20394 Alpha virt. eigenvalues -- 1.25047 1.27006 1.35932 1.37565 1.44518 Alpha virt. eigenvalues -- 1.44598 1.46903 1.49381 1.51436 1.67766 Alpha virt. eigenvalues -- 1.73429 1.77077 1.79198 1.85133 1.89864 Alpha virt. eigenvalues -- 1.92916 1.96842 1.97287 1.97839 2.07161 Alpha virt. eigenvalues -- 2.11743 2.13506 2.14917 2.24808 2.25444 Alpha virt. eigenvalues -- 2.31030 2.31229 2.40038 2.49570 2.53528 Alpha virt. eigenvalues -- 2.57022 2.64767 2.65911 2.71987 2.72501 Alpha virt. eigenvalues -- 2.74508 2.83399 2.94985 3.09955 3.41638 Alpha virt. eigenvalues -- 3.93456 4.08839 4.11686 4.17797 4.32961 Alpha virt. eigenvalues -- 4.40688 4.72663 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17734 -10.24764 -10.19086 -10.18887 -10.18833 1 1 C 1S 0.00001 -0.00014 0.02763 0.03394 -0.00379 2 2S 0.00008 -0.00039 0.00074 0.00105 0.00000 3 2PX 0.00002 0.00000 0.00026 -0.00025 0.00001 4 2PY 0.00003 -0.00007 -0.00022 -0.00022 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00084 0.00564 0.00783 0.00799 -0.00507 7 3PX -0.00015 -0.00010 -0.00156 0.00151 0.00031 8 3PY -0.00061 0.00355 0.00382 0.00399 -0.00291 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00003 -0.00067 -0.00074 0.00013 11 4YY 0.00001 -0.00003 -0.00048 -0.00055 0.00012 12 4ZZ 0.00004 -0.00015 -0.00048 -0.00054 0.00010 13 4XY 0.00000 0.00000 0.00007 -0.00008 -0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.00006 0.98653 -0.00343 -0.10799 17 2S -0.00005 0.00017 0.04933 -0.00009 -0.00607 18 2PX 0.00001 -0.00003 0.00015 -0.00006 -0.00008 19 2PY 0.00008 -0.00012 0.00014 0.00003 -0.00034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00182 -0.00687 -0.01810 -0.00388 0.01081 22 3PX 0.00043 -0.00309 -0.00382 -0.00178 0.00341 23 3PY 0.00076 -0.00193 -0.00210 -0.00127 0.00351 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00002 -0.00921 0.00011 0.00078 26 4YY 0.00005 0.00006 -0.00914 0.00005 0.00057 27 4ZZ 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27 4ZZ -0.02468 28 4XY 0.01317 29 4XZ 0.00318 30 4YZ 0.00598 31 3 C 1S 1.99183 32 2S 0.70335 33 2PX 0.73197 34 2PY 0.75610 35 2PZ 0.60956 36 3S 0.49656 37 3PX 0.18886 38 3PY 0.23368 39 3PZ 0.47345 40 4XX 0.00867 41 4YY 0.00315 42 4ZZ -0.02462 43 4XY 0.01413 44 4XZ 0.00290 45 4YZ 0.00495 46 4 C 1S 1.99202 47 2S 0.71955 48 2PX 0.80393 49 2PY 0.63231 50 2PZ 0.58381 51 3S 0.38788 52 3PX 0.09228 53 3PY 0.04195 54 3PZ 0.36680 55 4XX 0.00238 56 4YY 0.01079 57 4ZZ -0.02621 58 4XY 0.01987 59 4XZ 0.00684 60 4YZ 0.01575 61 5 C 1S 1.99184 62 2S 0.70635 63 2PX 0.74162 64 2PY 0.76040 65 2PZ 0.59513 66 3S 0.51134 67 3PX 0.20173 68 3PY 0.19105 69 3PZ 0.45018 70 4XX 0.00768 71 4YY 0.00344 72 4ZZ -0.02430 73 4XY 0.01412 74 4XZ 0.00299 75 4YZ 0.00480 76 6 C 1S 1.99189 77 2S 0.71181 78 2PX 0.75593 79 2PY 0.75793 80 2PZ 0.55724 81 3S 0.52178 82 3PX 0.21486 83 3PY 0.19042 84 3PZ 0.42234 85 4XX 0.00984 86 4YY 0.00246 87 4ZZ -0.02468 88 4XY 0.01331 89 4XZ 0.00308 90 4YZ 0.00597 91 7 H 1S 0.53367 92 2S 0.33559 93 8 H 1S 0.52986 94 2S 0.33137 95 9 O 1S 1.99227 96 2S 0.89909 97 2PX 0.94304 98 2PY 0.86695 99 2PZ 1.12070 100 3S 1.00505 101 3PX 0.55571 102 3PY 0.49444 103 3PZ 0.74008 104 4XX 0.01684 105 4YY 0.00958 106 4ZZ -0.01382 107 4XY 0.00686 108 4XZ 0.00156 109 4YZ 0.00429 110 10 H 1S 0.47572 111 2S 0.11793 112 11 H 1S 0.53273 113 2S 0.35073 114 12 H 1S 0.53363 115 2S 0.33632 116 13 H 1S 0.53324 117 2S 0.34096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868941 0.556065 -0.041724 -0.040071 -0.037711 0.544732 2 C 0.556065 4.853678 0.504027 -0.003044 -0.036628 -0.026506 3 C -0.041724 0.504027 5.083012 0.505723 -0.073352 -0.038789 4 C -0.040071 -0.003044 0.505723 4.480462 0.544799 -0.013186 5 C -0.037711 -0.036628 -0.073352 0.544799 4.946758 0.543077 6 C 0.544732 -0.026506 -0.038789 -0.013186 0.543077 4.844239 7 H -0.043486 0.004923 0.000640 0.004502 -0.041802 0.358724 8 H 0.004891 0.000064 0.006874 -0.037413 0.347690 -0.042967 9 O 0.000268 0.004341 -0.059410 0.283200 -0.051282 0.002821 10 H -0.000015 0.000523 -0.004346 -0.031621 0.006333 -0.000194 11 H 0.004707 -0.036384 0.345203 -0.047414 0.005256 0.000433 12 H -0.041504 0.355250 -0.038302 0.003309 0.000707 0.004730 13 H 0.360179 -0.043031 0.004990 0.000708 0.004529 -0.042906 7 8 9 10 11 12 1 C -0.043486 0.004891 0.000268 -0.000015 0.004707 -0.041504 2 C 0.004923 0.000064 0.004341 0.000523 -0.036384 0.355250 3 C 0.000640 0.006874 -0.059410 -0.004346 0.345203 -0.038302 4 C 0.004502 -0.037413 0.283200 -0.031621 -0.047414 0.003309 5 C -0.041802 0.347690 -0.051282 0.006333 0.005256 0.000707 6 C 0.358724 -0.042967 0.002821 -0.000194 0.000433 0.004730 7 H 0.597896 -0.006336 -0.000060 0.000006 0.000014 -0.000198 8 H -0.006336 0.590444 -0.001378 -0.000321 -0.000177 0.000015 9 O -0.000060 -0.001378 8.227958 0.241925 -0.005714 -0.000056 10 H 0.000006 -0.000321 0.241925 0.373933 0.007443 -0.000016 11 H 0.000014 -0.000177 -0.005714 0.007443 0.616490 -0.006222 12 H -0.000198 0.000015 -0.000056 -0.000016 -0.006222 0.597741 13 H -0.005560 -0.000155 0.000002 -0.000001 -0.000175 -0.005504 13 1 C 0.360179 2 C -0.043031 3 C 0.004990 4 C 0.000708 5 C 0.004529 6 C -0.042906 7 H -0.005560 8 H -0.000155 9 O 0.000002 10 H -0.000001 11 H -0.000175 12 H -0.005504 13 H 0.601129 Mulliken charges: 1 1 C -0.135274 2 C -0.133278 3 C -0.194546 4 C 0.350047 5 C -0.158374 6 C -0.134208 7 H 0.130739 8 H 0.138770 9 O -0.642614 10 H 0.406350 11 H 0.116540 12 H 0.130051 13 H 0.125795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009479 2 C -0.003226 3 C -0.078006 4 C 0.350047 5 C -0.019603 6 C -0.003469 9 O -0.236264 Electronic spatial extent (au): = 665.5373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3544 Y= 0.0298 Z= 0.0000 Tot= 1.3547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0757 YY= -36.8761 ZZ= -43.7461 XY= -4.3715 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4903 YY= 1.6899 ZZ= -5.1801 XY= -4.3715 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5980 YYY= 8.7490 ZZZ= 0.0000 XYY= -12.5586 XXY= 5.7928 XXZ= 0.0000 XZZ= -0.1236 YZZ= 5.5052 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.6148 YYYY= -475.1964 ZZZZ= -43.3597 XXXY= -0.6779 XXXZ= 0.0000 YYYX= -33.2035 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4044 XXZZ= -62.1822 YYZZ= -99.5750 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4438 N-N= 2.707354184826D+02 E-N=-1.256555470216D+03 KE= 3.045607938809D+02 Symmetry A' KE= 2.935645128736D+02 Symmetry A" KE= 1.099628100729D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177339 29.025993 2 O -10.247642 15.884854 3 O -10.190863 15.879266 4 O -10.188875 15.879933 5 O -10.188329 15.880884 6 O -10.182227 15.880066 7 O -10.181069 15.881040 8 O -1.057140 2.543063 9 O -0.844704 1.540100 10 O -0.744776 1.596709 11 O -0.733388 1.737157 12 O -0.620715 1.543287 13 O -0.598190 1.604379 14 O -0.540503 1.438487 15 O -0.495348 1.304570 16 O -0.461466 1.540073 17 O -0.434801 1.371327 18 O -0.420558 1.221231 19 O -0.402845 1.457657 20 O -0.385711 1.923031 21 O -0.358177 1.515649 22 O -0.337059 1.591160 23 O -0.330653 1.407922 24 O -0.248939 1.119851 25 O -0.218948 1.512710 26 V 0.001298 1.352338 27 V 0.017051 1.548193 28 V 0.068622 1.249978 29 V 0.093628 1.046776 30 V 0.144766 1.009319 31 V 0.156727 1.076485 32 V 0.169928 1.755439 33 V 0.188905 1.164905 34 V 0.189563 1.206903 35 V 0.243721 2.364389 36 V 0.300047 1.570491 37 V 0.305617 1.523118 38 V 0.343324 1.729184 39 V 0.354153 1.908471 40 V 0.483132 1.648654 41 V 0.515541 2.357436 42 V 0.524472 1.997638 43 V 0.549062 1.727444 44 V 0.569398 2.192323 45 V 0.596059 2.225751 46 V 0.599558 2.043733 47 V 0.604817 2.081735 48 V 0.614150 2.364739 49 V 0.618299 2.301177 50 V 0.620835 2.145027 51 V 0.643115 2.197615 52 V 0.664708 2.200684 53 V 0.675339 2.215395 54 V 0.754400 2.672574 55 V 0.757972 2.228061 56 V 0.836965 2.782332 57 V 0.837625 2.908667 58 V 0.852562 2.594505 59 V 0.866380 2.634266 60 V 0.895238 2.929220 61 V 0.928096 2.619971 62 V 0.934807 2.607085 63 V 0.956225 3.422534 64 V 0.957527 2.496934 65 V 0.990001 2.537077 66 V 1.040406 2.510401 67 V 1.100191 2.345210 68 V 1.115628 2.288824 69 V 1.173888 2.382059 70 V 1.203941 2.413376 71 V 1.250473 2.391102 72 V 1.270060 2.911209 73 V 1.359321 2.486356 74 V 1.375646 2.523725 75 V 1.445183 2.550272 76 V 1.445985 2.605520 77 V 1.469030 2.643026 78 V 1.493811 2.669928 79 V 1.514364 2.690382 80 V 1.677659 2.884082 81 V 1.734288 2.820468 82 V 1.770768 3.097438 83 V 1.791978 3.114060 84 V 1.851327 3.173995 85 V 1.898641 3.126986 86 V 1.929162 3.317172 87 V 1.968422 3.520310 88 V 1.972874 3.497002 89 V 1.978392 3.165679 90 V 2.071610 3.706369 91 V 2.117432 3.578619 92 V 2.135063 3.531335 93 V 2.149174 3.338658 94 V 2.248078 3.443787 95 V 2.254441 3.755416 96 V 2.310298 3.559656 97 V 2.312286 3.572382 98 V 2.400381 3.847185 99 V 2.495705 3.737139 100 V 2.535281 4.104480 101 V 2.570221 4.022475 102 V 2.647668 4.521627 103 V 2.659106 3.936147 104 V 2.719867 4.511462 105 V 2.725014 4.501325 106 V 2.745084 4.361284 107 V 2.833986 4.597877 108 V 2.949855 4.730735 109 V 3.099550 4.977635 110 V 3.416376 5.240199 111 V 3.934556 10.674733 112 V 4.088388 10.184194 113 V 4.116861 10.198054 114 V 4.177970 10.387620 115 V 4.329608 10.147264 116 V 4.406878 10.265769 117 V 4.726626 10.508427 Total kinetic energy from orbitals= 3.045607938809D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112160/Gau-8842.EIn" output file "/scratch/webmo-13362/112160/Gau-8842.EOu" message file "/scratch/webmo-13362/112160/Gau-8842.EMs" fchk file "/scratch/webmo-13362/112160/Gau-8842.EFC" mat. el file "/scratch/webmo-13362/112160/Gau-8842.EUF" Writing Wrt12E file "/scratch/webmo-13362/112160/Gau-8842.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 6903 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: C6H6O phenol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18107 2 C 1 s Val( 2s) 0.96237 -0.08297 3 C 1 s Ryd( 3s) 0.00040 1.28442 4 C 1 s Ryd( 4s) 0.00005 4.01324 5 C 1 px Val( 2p) 1.05804 0.01082 6 C 1 px Ryd( 3p) 0.00366 0.69772 7 C 1 py Val( 2p) 1.19774 -0.03749 8 C 1 py Ryd( 3p) 0.00502 1.11629 9 C 1 pz Val( 2p) 1.03851 -0.09450 10 C 1 pz Ryd( 3p) 0.00101 0.63029 11 C 1 dxy Ryd( 3d) 0.00079 2.39269 12 C 1 dxz Ryd( 3d) 0.00049 1.95177 13 C 1 dyz Ryd( 3d) 0.00034 1.80824 14 C 1 dx2y2 Ryd( 3d) 0.00102 2.35651 15 C 1 dz2 Ryd( 3d) 0.00075 2.25008 16 C 2 s Cor( 1s) 2.00000 -10.19081 17 C 2 s Val( 2s) 0.96241 -0.08700 18 C 2 s Ryd( 3s) 0.00046 1.26557 19 C 2 s Ryd( 4s) 0.00006 4.01343 20 C 2 px Val( 2p) 1.16802 -0.03044 21 C 2 px Ryd( 3p) 0.00494 1.02123 22 C 2 py Val( 2p) 1.08828 -0.00409 23 C 2 py Ryd( 3p) 0.00413 0.80148 24 C 2 pz Val( 2p) 0.98811 -0.09717 25 C 2 pz Ryd( 3p) 0.00063 0.62435 26 C 2 dxy Ryd( 3d) 0.00096 2.36495 27 C 2 dxz Ryd( 3d) 0.00040 1.83843 28 C 2 dyz Ryd( 3d) 0.00058 1.91488 29 C 2 dx2y2 Ryd( 3d) 0.00085 2.38193 30 C 2 dz2 Ryd( 3d) 0.00075 2.24724 31 C 3 s Cor( 1s) 2.00000 -10.18834 32 C 3 s Val( 2s) 0.96491 -0.09429 33 C 3 s Ryd( 3s) 0.00050 1.17839 34 C 3 s Ryd( 4s) 0.00008 4.12734 35 C 3 px Val( 2p) 1.15295 -0.03931 36 C 3 px Ryd( 3p) 0.00382 1.02844 37 C 3 py Val( 2p) 1.11010 -0.01859 38 C 3 py Ryd( 3p) 0.00440 0.81382 39 C 3 pz Val( 2p) 1.07980 -0.10698 40 C 3 pz Ryd( 3p) 0.00079 0.62570 41 C 3 dxy Ryd( 3d) 0.00105 2.36298 42 C 3 dxz Ryd( 3d) 0.00042 1.83885 43 C 3 dyz Ryd( 3d) 0.00046 1.90479 44 C 3 dx2y2 Ryd( 3d) 0.00070 2.37880 45 C 3 dz2 Ryd( 3d) 0.00081 2.25928 46 C 4 s Cor( 1s) 2.00000 -10.24761 47 C 4 s Val( 2s) 0.84038 -0.07293 48 C 4 s Ryd( 3s) 0.00119 1.19525 49 C 4 s Ryd( 4s) 0.00012 3.99582 50 C 4 px Val( 2p) 1.08725 -0.00763 51 C 4 px Ryd( 3p) 0.00396 0.89906 52 C 4 py Val( 2p) 0.75568 0.00752 53 C 4 py Ryd( 3p) 0.00688 0.92049 54 C 4 pz Val( 2p) 0.97347 -0.10586 55 C 4 pz Ryd( 3p) 0.00056 0.64983 56 C 4 dxy Ryd( 3d) 0.00136 2.48276 57 C 4 dxz Ryd( 3d) 0.00067 1.93354 58 C 4 dyz Ryd( 3d) 0.00192 1.97248 59 C 4 dx2y2 Ryd( 3d) 0.00165 2.43531 60 C 4 dz2 Ryd( 3d) 0.00055 2.32707 61 C 5 s Cor( 1s) 2.00000 -10.18222 62 C 5 s Val( 2s) 0.96660 -0.08681 63 C 5 s Ryd( 3s) 0.00055 1.22176 64 C 5 s Ryd( 4s) 0.00007 4.08737 65 C 5 px Val( 2p) 1.15748 -0.03253 66 C 5 px Ryd( 3p) 0.00426 1.00803 67 C 5 py Val( 2p) 1.10540 -0.00676 68 C 5 py Ryd( 3p) 0.00468 0.84702 69 C 5 pz Val( 2p) 1.04647 -0.09778 70 C 5 pz Ryd( 3p) 0.00091 0.63151 71 C 5 dxy Ryd( 3d) 0.00105 2.37171 72 C 5 dxz Ryd( 3d) 0.00043 1.84653 73 C 5 dyz Ryd( 3d) 0.00045 1.91049 74 C 5 dx2y2 Ryd( 3d) 0.00069 2.38453 75 C 5 dz2 Ryd( 3d) 0.00078 2.26253 76 C 6 s Cor( 1s) 2.00000 -10.18883 77 C 6 s Val( 2s) 0.96418 -0.08571 78 C 6 s Ryd( 3s) 0.00042 1.27949 79 C 6 s Ryd( 4s) 0.00006 4.00860 80 C 6 px Val( 2p) 1.16766 -0.02893 81 C 6 px Ryd( 3p) 0.00479 1.03186 82 C 6 py Val( 2p) 1.09058 -0.00099 83 C 6 py Ryd( 3p) 0.00405 0.79864 84 C 6 pz Val( 2p) 0.98531 -0.09533 85 C 6 pz Ryd( 3p) 0.00057 0.62728 86 C 6 dxy Ryd( 3d) 0.00097 2.36910 87 C 6 dxz Ryd( 3d) 0.00039 1.83667 88 C 6 dyz Ryd( 3d) 0.00059 1.92023 89 C 6 dx2y2 Ryd( 3d) 0.00085 2.38399 90 C 6 dz2 Ryd( 3d) 0.00075 2.24998 91 H 7 s Val( 1s) 0.75846 0.10929 92 H 7 s Ryd( 2s) 0.00079 0.58914 93 H 8 s Val( 1s) 0.74921 0.11323 94 H 8 s Ryd( 2s) 0.00109 0.59935 95 O 9 s Cor( 1s) 2.00000 -19.17731 96 O 9 s Val( 2s) 1.66278 -0.73156 97 O 9 s Ryd( 3s) 0.00036 2.16832 98 O 9 s Ryd( 4s) 0.00003 3.50394 99 O 9 px Val( 2p) 1.64702 -0.30871 100 O 9 px Ryd( 3p) 0.00100 1.29518 101 O 9 py Val( 2p) 1.49141 -0.29492 102 O 9 py Ryd( 3p) 0.00182 1.09889 103 O 9 pz Val( 2p) 1.87289 -0.30963 104 O 9 pz Ryd( 3p) 0.00124 0.95981 105 O 9 dxy Ryd( 3d) 0.00179 2.13686 106 O 9 dxz Ryd( 3d) 0.00147 1.73590 107 O 9 dyz Ryd( 3d) 0.00112 1.93599 108 O 9 dx2y2 Ryd( 3d) 0.00306 2.48827 109 O 9 dz2 Ryd( 3d) 0.00175 2.16478 110 H 10 s Val( 1s) 0.51339 0.13045 111 H 10 s Ryd( 2s) 0.00142 0.65057 112 H 11 s Val( 1s) 0.76807 0.08515 113 H 11 s Ryd( 2s) 0.00104 0.59997 114 H 12 s Val( 1s) 0.75893 0.10624 115 H 12 s Ryd( 2s) 0.00081 0.58587 116 H 13 s Val( 1s) 0.76005 0.11035 117 H 13 s Ryd( 2s) 0.00075 0.58933 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.27020 2.00000 4.25666 0.01355 6.27020 C 2 -0.22057 2.00000 4.20682 0.01376 6.22057 C 3 -0.32081 2.00000 4.30777 0.01304 6.32081 C 4 0.32434 2.00000 3.65679 0.01887 5.67566 C 5 -0.28981 2.00000 4.27594 0.01387 6.28981 C 6 -0.22117 2.00000 4.20773 0.01345 6.22117 H 7 0.24075 0.00000 0.75846 0.00079 0.75925 H 8 0.24970 0.00000 0.74921 0.00109 0.75030 O 9 -0.68775 2.00000 6.67410 0.01365 8.68775 H 10 0.48519 0.00000 0.51339 0.00142 0.51481 H 11 0.23089 0.00000 0.76807 0.00104 0.76911 H 12 0.24026 0.00000 0.75893 0.00081 0.75974 H 13 0.23920 0.00000 0.76005 0.00075 0.76080 ==================================================================== * Total * 0.00000 13.99999 35.89393 0.10609 50.00000 Natural Population --------------------------------------------------------- Core 13.99999 ( 99.9999% of 14) Valence 35.89393 ( 99.7054% of 36) Natural Minimal Basis 49.89391 ( 99.7878% of 50) Natural Rydberg Basis 0.10609 ( 0.2122% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.96)2p( 3.29)3p( 0.01) C 2 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.34)3p( 0.01) C 4 [core]2s( 0.84)2p( 2.82)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.97)2p( 3.31)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.24)3p( 0.01) H 7 1s( 0.76) H 8 1s( 0.75) O 9 [core]2s( 1.66)2p( 5.01)3d( 0.01) H 10 1s( 0.51) H 11 1s( 0.77) H 12 1s( 0.76) H 13 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 46.91085 3.08915 7 14 0 4 3 3 2 2 1.87 46.78950 3.21050 7 13 0 5 3 3 3 2 1.70 47.41180 2.58820 7 14 0 4 2 3 4 2 1.69 48.06298 1.93702 7 15 0 3 1 3 5 2 1.68 48.06298 1.93702 7 15 0 3 1 3 6 2 1.66 48.06298 1.93702 7 15 0 3 1 3 7 2 1.65 48.66255 1.33745 7 16 0 2 0 3 8 2 1.63 48.66255 1.33745 7 16 0 2 0 3 9 2 1.51 48.66255 1.33745 7 16 0 2 0 3 10 2 1.48 48.15664 1.84336 7 15 0 3 0 4 11 2 1.65 48.66255 1.33745 7 16 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99999 (100.000% of 14) Valence Lewis 34.66256 ( 96.285% of 36) ================== ============================= Total Lewis 48.66255 ( 97.325% of 50) ----------------------------------------------------- Valence non-Lewis 1.27421 ( 2.548% of 50) Rydberg non-Lewis 0.06324 ( 0.126% of 50) ================== ============================= Total non-Lewis 1.33745 ( 2.675% of 50) ------------------------------------------------------- (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. (2.00000) CR ( 1) C 5 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 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) O 9 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 8. (1.98024) LP ( 1) O 9 s( 45.24%)p 1.21( 54.69%)d 0.00( 0.08%) 0.0000 0.6726 0.0049 0.0000 0.5812 -0.0061 0.4572 -0.0029 0.0000 0.0000 -0.0256 0.0000 0.0000 -0.0065 0.0087 9. (1.87547) LP ( 2) O 9 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0093 0.0000 -0.0278 -0.0227 0.0000 0.0000 10. (1.98063) BD ( 1) C 1- C 2 ( 49.74%) 0.7053* C 1 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 0.5940 -0.0083 0.0007 -0.7095 -0.0301 0.3765 -0.0205 0.0000 0.0000 -0.0179 0.0000 0.0000 0.0082 -0.0160 ( 50.26%) 0.7089* C 2 s( 35.87%)p 1.79( 64.07%)d 0.00( 0.06%) 0.0000 0.5989 -0.0073 0.0012 0.6817 -0.0030 -0.4178 -0.0373 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0110 -0.0158 11. (1.68179) BD ( 2) C 1- C 2 ( 51.89%) 0.7204* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0170 0.0000 -0.0094 0.0178 0.0000 0.0000 ( 48.11%) 0.6936* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0155 0.0000 0.0210 -0.0010 0.0000 0.0000 12. (1.98097) BD ( 1) C 1- C 6 ( 49.85%) 0.7061* C 1 s( 35.25%)p 1.83( 64.69%)d 0.00( 0.06%) 0.0000 0.5937 -0.0079 0.0007 0.7029 0.0303 0.3891 -0.0204 0.0000 0.0000 0.0181 0.0000 0.0000 0.0075 -0.0160 ( 50.15%) 0.7081* C 6 s( 35.69%)p 1.80( 64.25%)d 0.00( 0.06%) 0.0000 0.5973 -0.0080 0.0009 -0.6755 0.0033 -0.4298 -0.0372 0.0000 0.0000 0.0161 0.0000 0.0000 0.0105 -0.0158 13. (1.98346) BD ( 1) C 1- H 13 ( 62.06%) 0.7878* C 1 s( 29.37%)p 2.40( 70.55%)d 0.00( 0.07%) 0.0000 0.5418 0.0133 -0.0011 0.0076 0.0001 -0.8399 0.0095 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0221 -0.0159 ( 37.94%) 0.6160* H 13 s(100.00%) 1.0000 0.0009 14. (1.97694) BD ( 1) C 2- C 3 ( 49.45%) 0.7032* C 2 s( 35.23%)p 1.84( 64.71%)d 0.00( 0.06%) 0.0000 0.5935 -0.0089 0.0007 -0.0286 -0.0340 0.8030 0.0155 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0194 -0.0162 ( 50.55%) 0.7110* C 3 s( 36.49%)p 1.74( 63.45%)d 0.00( 0.06%) 0.0000 0.6040 -0.0115 -0.0007 -0.0127 -0.0305 -0.7957 -0.0160 0.0000 0.0000 -0.0032 0.0000 0.0000 -0.0179 -0.0160 15. (1.98295) BD ( 1) C 2- H 12 ( 62.11%) 0.7881* C 2 s( 28.82%)p 2.47( 71.11%)d 0.00( 0.08%) 0.0000 0.5366 0.0133 -0.0016 -0.7298 0.0119 -0.4222 0.0057 0.0000 0.0000 0.0193 0.0000 0.0000 0.0117 -0.0160 ( 37.89%) 0.6156* H 12 s(100.00%) 1.0000 0.0011 16. (1.98152) BD ( 1) C 3- C 4 ( 49.84%) 0.7060* C 3 s( 34.65%)p 1.88( 65.28%)d 0.00( 0.07%) 0.0000 0.5886 -0.0034 -0.0028 0.6798 -0.0043 0.4356 0.0308 0.0000 0.0000 0.0181 0.0000 0.0000 0.0096 -0.0173 ( 50.16%) 0.7082* C 4 s( 37.84%)p 1.64( 62.11%)d 0.00( 0.05%) 0.0000 0.6151 0.0081 -0.0006 -0.7056 -0.0068 -0.3505 0.0164 0.0000 0.0000 0.0148 0.0000 0.0000 0.0124 -0.0116 17. (1.65978) BD ( 2) C 3- C 4 ( 54.21%) 0.7363* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0145 0.0000 0.0204 0.0002 0.0000 0.0000 ( 45.79%) 0.6766* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0173 0.0000 -0.0131 -0.0182 0.0000 0.0000 18. (1.98045) BD ( 1) C 3- H 11 ( 61.62%) 0.7850* C 3 s( 28.77%)p 2.47( 71.16%)d 0.00( 0.08%) 0.0000 0.5362 0.0120 0.0033 -0.7320 0.0017 0.4189 -0.0148 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0102 -0.0163 ( 38.38%) 0.6195* H 11 s(100.00%) 1.0000 0.0013 19. (1.97512) BD ( 1) C 4- C 5 ( 50.48%) 0.7105* C 4 s( 37.00%)p 1.70( 62.95%)d 0.00( 0.05%) 0.0000 0.6082 0.0050 -0.0015 0.7081 0.0084 -0.3565 0.0296 0.0000 0.0000 -0.0142 0.0000 0.0000 0.0129 -0.0112 ( 49.52%) 0.7037* C 5 s( 34.27%)p 1.92( 65.65%)d 0.00( 0.07%) 0.0000 0.5854 -0.0057 0.0022 -0.6924 0.0026 0.4196 0.0326 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0110 -0.0171 20. (1.99493) BD ( 1) C 4- O 9 ( 32.90%) 0.5736* C 4 s( 24.93%)p 3.00( 74.89%)d 0.01( 0.18%) 0.0000 0.4987 -0.0234 0.0043 0.0056 0.0125 0.8644 0.0391 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0364 -0.0212 ( 67.10%) 0.8192* O 9 s( 34.41%)p 1.90( 65.44%)d 0.00( 0.14%) 0.0000 0.5866 0.0012 0.0019 -0.0426 0.0027 -0.8078 -0.0024 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0260 -0.0231 21. (1.97755) BD ( 1) C 5- C 6 ( 50.26%) 0.7089* C 5 s( 36.19%)p 1.76( 63.75%)d 0.00( 0.06%) 0.0000 0.6014 -0.0115 0.0003 0.0249 0.0334 -0.7972 -0.0162 0.0000 0.0000 0.0030 0.0000 0.0000 -0.0184 -0.0159 ( 49.74%) 0.7053* C 6 s( 35.46%)p 1.82( 64.48%)d 0.00( 0.06%) 0.0000 0.5954 -0.0071 0.0012 0.0157 0.0335 0.8020 0.0146 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0194 -0.0161 22. (1.69837) BD ( 2) C 5- C 6 ( 52.25%) 0.7228* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 -0.0129 -0.0169 0.0000 0.0000 ( 47.75%) 0.6910* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0158 0.0000 -0.0096 0.0195 0.0000 0.0000 23. (1.98066) BD ( 1) C 5- H 8 ( 62.55%) 0.7909* C 5 s( 29.46%)p 2.39( 70.47%)d 0.00( 0.07%) 0.0000 0.5426 0.0137 -0.0022 0.7199 -0.0066 0.4317 -0.0088 0.0000 0.0000 0.0194 0.0000 0.0000 0.0084 -0.0158 ( 37.45%) 0.6119* H 8 s(100.00%) 1.0000 0.0015 24. (1.98291) BD ( 1) C 6- H 7 ( 62.13%) 0.7882* C 6 s( 28.77%)p 2.47( 71.15%)d 0.00( 0.08%) 0.0000 0.5362 0.0127 -0.0017 0.7359 -0.0110 -0.4121 0.0062 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0121 -0.0160 ( 37.87%) 0.6154* H 7 s(100.00%) 1.0000 0.0011 25. (1.98884) BD ( 1) O 9- H 10 ( 74.48%) 0.8630* O 9 s( 20.30%)p 3.92( 79.50%)d 0.01( 0.20%) 0.0000 0.4504 -0.0118 -0.0019 -0.8109 -0.0047 0.3691 0.0342 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0373 -0.0243 ( 25.52%) 0.5052* H 10 s(100.00%) 1.0000 -0.0045 ---------------- non-Lewis ---------------------------------------------------- 26. (0.01453) BD*( 1) C 1- C 2 ( 50.26%) 0.7089* C 1 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 -0.5940 0.0083 -0.0007 0.7095 0.0301 -0.3765 0.0205 0.0000 0.0000 0.0179 0.0000 0.0000 -0.0082 0.0160 ( 49.74%) -0.7053* C 2 s( 35.87%)p 1.79( 64.07%)d 0.00( 0.06%) 0.0000 -0.5989 0.0073 -0.0012 -0.6817 0.0030 0.4178 0.0373 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0110 0.0158 27. (0.34591) BD*( 2) C 1- C 2 ( 48.11%) 0.6936* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0170 0.0000 0.0094 -0.0178 0.0000 0.0000 ( 51.89%) -0.7204* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0155 0.0000 -0.0210 0.0010 0.0000 0.0000 28. (0.01479) BD*( 1) C 1- C 6 ( 50.15%) 0.7081* C 1 s( 35.25%)p 1.83( 64.69%)d 0.00( 0.06%) 0.0000 -0.5937 0.0079 -0.0007 -0.7029 -0.0303 -0.3891 0.0204 0.0000 0.0000 -0.0181 0.0000 0.0000 -0.0075 0.0160 ( 49.85%) -0.7061* C 6 s( 35.69%)p 1.80( 64.25%)d 0.00( 0.06%) 0.0000 -0.5973 0.0080 -0.0009 0.6755 -0.0033 0.4298 0.0372 0.0000 0.0000 -0.0161 0.0000 0.0000 -0.0105 0.0158 29. (0.01210) BD*( 1) C 1- H 13 ( 37.94%) 0.6160* C 1 s( 29.37%)p 2.40( 70.55%)d 0.00( 0.07%) 0.0000 -0.5418 -0.0133 0.0011 -0.0076 -0.0001 0.8399 -0.0095 0.0000 0.0000 0.0003 0.0000 0.0000 0.0221 0.0159 ( 62.06%) -0.7878* H 13 s(100.00%) -1.0000 -0.0009 30. (0.01460) BD*( 1) C 2- C 3 ( 50.55%) 0.7110* C 2 s( 35.23%)p 1.84( 64.71%)d 0.00( 0.06%) 0.0000 -0.5935 0.0089 -0.0007 0.0286 0.0340 -0.8030 -0.0155 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0194 0.0162 ( 49.45%) -0.7032* C 3 s( 36.49%)p 1.74( 63.45%)d 0.00( 0.06%) 0.0000 -0.6040 0.0115 0.0007 0.0127 0.0305 0.7957 0.0160 0.0000 0.0000 0.0032 0.0000 0.0000 0.0179 0.0160 31. (0.01210) BD*( 1) C 2- H 12 ( 37.89%) 0.6156* C 2 s( 28.82%)p 2.47( 71.11%)d 0.00( 0.08%) 0.0000 -0.5366 -0.0133 0.0016 0.7298 -0.0119 0.4222 -0.0057 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0117 0.0160 ( 62.11%) -0.7881* H 12 s(100.00%) -1.0000 -0.0011 32. (0.02630) BD*( 1) C 3- C 4 ( 50.16%) 0.7082* C 3 s( 34.65%)p 1.88( 65.28%)d 0.00( 0.07%) 0.0000 -0.5886 0.0034 0.0028 -0.6798 0.0043 -0.4356 -0.0308 0.0000 0.0000 -0.0181 0.0000 0.0000 -0.0096 0.0173 ( 49.84%) -0.7060* C 4 s( 37.84%)p 1.64( 62.11%)d 0.00( 0.05%) 0.0000 -0.6151 -0.0081 0.0006 0.7056 0.0068 0.3505 -0.0164 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0124 0.0116 33. (0.39427) BD*( 2) C 3- C 4 ( 45.79%) 0.6766* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0145 0.0000 -0.0204 -0.0002 0.0000 0.0000 ( 54.21%) -0.7363* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0173 0.0000 0.0131 0.0182 0.0000 0.0000 34. (0.01281) BD*( 1) C 3- H 11 ( 38.38%) 0.6195* C 3 s( 28.77%)p 2.47( 71.16%)d 0.00( 0.08%) 0.0000 -0.5362 -0.0120 -0.0033 0.7320 -0.0017 -0.4189 0.0148 0.0000 0.0000 0.0195 0.0000 0.0000 -0.0102 0.0163 ( 61.62%) -0.7850* H 11 s(100.00%) -1.0000 -0.0013 35. (0.02457) BD*( 1) C 4- C 5 ( 49.52%) 0.7037* C 4 s( 37.00%)p 1.70( 62.95%)d 0.00( 0.05%) 0.0000 0.6082 0.0050 -0.0015 0.7081 0.0084 -0.3565 0.0296 0.0000 0.0000 -0.0142 0.0000 0.0000 0.0129 -0.0112 ( 50.48%) -0.7105* C 5 s( 34.27%)p 1.92( 65.65%)d 0.00( 0.07%) 0.0000 0.5854 -0.0057 0.0022 -0.6924 0.0026 0.4196 0.0326 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0110 -0.0171 36. (0.02293) BD*( 1) C 4- O 9 ( 67.10%) 0.8192* C 4 s( 24.93%)p 3.00( 74.89%)d 0.01( 0.18%) 0.0000 0.4987 -0.0234 0.0043 0.0056 0.0125 0.8644 0.0391 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0364 -0.0212 ( 32.90%) -0.5736* O 9 s( 34.41%)p 1.90( 65.44%)d 0.00( 0.14%) 0.0000 0.5866 0.0012 0.0019 -0.0426 0.0027 -0.8078 -0.0024 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0260 -0.0231 37. (0.01285) BD*( 1) C 5- C 6 ( 49.74%) 0.7053* C 5 s( 36.19%)p 1.76( 63.75%)d 0.00( 0.06%) 0.0000 0.6014 -0.0115 0.0003 0.0249 0.0334 -0.7972 -0.0162 0.0000 0.0000 0.0030 0.0000 0.0000 -0.0184 -0.0159 ( 50.26%) -0.7089* C 6 s( 35.46%)p 1.82( 64.48%)d 0.00( 0.06%) 0.0000 0.5954 -0.0071 0.0012 0.0157 0.0335 0.8020 0.0146 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0194 -0.0161 38. (0.33449) BD*( 2) C 5- C 6 ( 47.75%) 0.6910* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0149 0.0000 0.0129 0.0169 0.0000 0.0000 ( 52.25%) -0.7228* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0158 0.0000 0.0096 -0.0195 0.0000 0.0000 39. (0.01199) BD*( 1) C 5- H 8 ( 37.45%) 0.6119* C 5 s( 29.46%)p 2.39( 70.47%)d 0.00( 0.07%) 0.0000 -0.5426 -0.0137 0.0022 -0.7199 0.0066 -0.4317 0.0088 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0084 0.0158 ( 62.55%) -0.7909* H 8 s(100.00%) -1.0000 -0.0015 40. (0.01208) BD*( 1) C 6- H 7 ( 37.87%) 0.6154* C 6 s( 28.77%)p 2.47( 71.15%)d 0.00( 0.08%) 0.0000 -0.5362 -0.0127 0.0017 -0.7359 0.0110 0.4121 -0.0062 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0121 0.0160 ( 62.13%) -0.7882* H 7 s(100.00%) -1.0000 -0.0011 41. (0.00789) BD*( 1) O 9- H 10 ( 25.52%) 0.5052* O 9 s( 20.30%)p 3.92( 79.50%)d 0.01( 0.20%) 0.0000 -0.4504 0.0118 0.0019 0.8109 0.0047 -0.3691 -0.0342 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0373 0.0243 ( 74.48%) -0.8630* H 10 s(100.00%) -1.0000 0.0045 42. (0.00468) RY ( 1) C 1 s( 0.09%)p99.99( 92.78%)d82.63( 7.14%) 0.0000 -0.0170 0.0184 0.0154 -0.0001 0.0101 -0.0291 -0.9627 0.0000 0.0000 0.0059 0.0000 0.0000 0.2657 0.0273 43. (0.00195) RY ( 2) C 1 s( 0.01%)p 1.00( 98.43%)d 0.02( 1.56%) 0.0000 0.0000 0.0078 0.0016 0.0393 -0.9913 0.0003 -0.0102 0.0000 0.0000 0.1249 0.0000 0.0000 -0.0025 0.0003 44. (0.00064) RY ( 3) C 1 s( 0.00%)p 1.00( 76.02%)d 0.32( 23.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.8719 0.0000 -0.4158 0.2586 0.0000 0.0000 45. (0.00056) RY ( 4) C 1 s( 0.00%)p 1.00( 15.62%)d 5.40( 84.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.3950 0.0000 0.9093 0.1301 0.0000 0.0000 46. (0.00011) RY ( 5) C 1 s( 2.87%)p 0.56( 1.61%)d33.32( 95.52%) 0.0000 0.0008 0.1379 0.0983 -0.0303 0.1232 0.0026 0.0003 0.0000 0.0000 0.9762 0.0000 0.0000 -0.0424 0.0224 47. (0.00008) RY ( 6) C 1 s( 92.46%)p 0.00( 0.04%)d 0.08( 7.49%) 48. (0.00003) RY ( 7) C 1 s( 92.69%)p 0.01( 0.51%)d 0.07( 6.80%) 49. (0.00000) RY ( 8) C 1 s( 6.67%)p 0.81( 5.44%)d13.18( 87.89%) 50. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 8.40%)d10.90( 91.60%) 51. (0.00000) RY (10) C 1 s( 5.30%)p 0.25( 1.31%)d17.62( 93.39%) 52. (0.00464) RY ( 1) C 2 s( 0.17%)p99.99( 92.45%)d43.52( 7.38%) 0.0000 -0.0164 0.0318 0.0204 -0.0270 -0.8570 -0.0188 -0.4348 0.0000 0.0000 -0.2350 0.0000 0.0000 -0.1341 0.0242 53. (0.00222) RY ( 2) C 2 s( 0.01%)p99.99( 98.69%)d99.99( 1.30%) 0.0000 -0.0014 0.0107 -0.0034 -0.0213 0.4569 0.0342 -0.8812 0.0000 0.0000 0.0288 0.0000 0.0000 -0.1098 0.0102 54. (0.00079) RY ( 3) C 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.0307 0.0000 -0.5037 0.8633 0.0000 0.0000 55. (0.00037) RY ( 4) C 2 s( 0.00%)p 1.00( 89.29%)d 0.12( 10.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 0.9449 0.0000 0.2962 0.1391 0.0000 0.0000 56. (0.00014) RY ( 5) C 2 s( 70.53%)p 0.01( 0.36%)d 0.41( 29.12%) 0.0000 0.0028 0.7631 0.3506 0.0044 0.0397 0.0216 -0.0388 0.0000 0.0000 -0.2186 0.0000 0.0000 0.4920 0.0360 57. (0.00009) RY ( 6) C 2 s( 29.21%)p 0.04( 1.12%)d 2.38( 69.67%) 58. (0.00004) RY ( 7) C 2 s( 94.89%)p 0.00( 0.33%)d 0.05( 4.78%) 59. (0.00001) RY ( 8) C 2 s( 4.68%)p 1.50( 7.03%)d18.85( 88.29%) 60. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 10.65%)d 8.39( 89.35%) 61. (0.00000) RY (10) C 2 s( 0.59%)p 0.25( 0.15%)d99.99( 99.26%) 62. (0.00408) RY ( 1) C 3 s( 0.14%)p99.99( 94.15%)d40.06( 5.71%) 0.0000 0.0131 0.0010 0.0354 0.0303 0.6999 -0.0041 -0.6713 0.0000 0.0000 -0.2244 0.0000 0.0000 0.0763 -0.0307 63. (0.00232) RY ( 2) C 3 s( 0.05%)p99.99( 97.48%)d49.26( 2.47%) 0.0000 -0.0122 0.0142 0.0122 0.0171 -0.6569 0.0293 -0.7363 0.0000 0.0000 0.1568 0.0000 0.0000 0.0027 0.0102 64. (0.00060) RY ( 3) C 3 s( 0.00%)p 1.00( 7.28%)d12.73( 92.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.2696 0.0000 0.4249 0.8641 0.0000 0.0000 65. (0.00049) RY ( 4) C 3 s( 0.00%)p 1.00( 86.12%)d 0.16( 13.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.9280 0.0000 0.3542 0.1154 0.0000 0.0000 66. (0.00025) RY ( 5) C 3 s( 80.52%)p 0.00( 0.14%)d 0.24( 19.34%) 0.0000 0.0021 0.8369 -0.3237 0.0080 -0.0193 -0.0203 0.0231 0.0000 0.0000 -0.0292 0.0000 0.0000 0.4382 0.0227 67. (0.00009) RY ( 6) C 3 s( 19.63%)p 0.01( 0.25%)d 4.08( 80.12%) 68. (0.00005) RY ( 7) C 3 s( 53.93%)p 0.06( 3.23%)d 0.79( 42.83%) 69. (0.00002) RY ( 8) C 3 s( 0.00%)p 1.00( 6.64%)d14.06( 93.36%) 70. (0.00001) RY ( 9) C 3 s( 44.65%)p 0.11( 4.86%)d 1.13( 50.49%) 71. (0.00000) RY (10) C 3 s( 1.17%)p 0.00( 0.00%)d84.28( 98.83%) 72. (0.00634) RY ( 1) C 4 s( 2.81%)p33.96( 95.48%)d 0.61( 1.71%) 0.0000 0.0407 0.1503 0.0621 0.0162 -0.6134 0.0191 -0.7602 0.0000 0.0000 0.0863 0.0000 0.0000 -0.0980 -0.0079 73. (0.00270) RY ( 2) C 4 s( 2.97%)p26.61( 79.13%)d 6.02( 17.90%) 0.0000 -0.0169 0.1703 0.0213 -0.0014 -0.7094 0.0175 0.5364 0.0000 0.0000 -0.2068 0.0000 0.0000 0.3616 0.0737 74. (0.00199) RY ( 3) C 4 s( 0.00%)p 1.00( 1.51%)d65.28( 98.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 -0.1216 0.0000 0.0926 0.9881 0.0000 0.0000 75. (0.00135) RY ( 4) C 4 s( 38.14%)p 0.06( 2.33%)d 1.56( 59.53%) 0.0000 0.0005 0.6169 0.0305 0.0139 0.1389 0.0251 0.0561 0.0000 0.0000 0.7121 0.0000 0.0000 0.2905 0.0617 76. (0.00080) RY ( 5) C 4 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0108 -0.0244 0.0000 0.9950 -0.0965 0.0000 0.0000 77. (0.00050) RY ( 6) C 4 s( 13.60%)p 1.46( 19.92%)d 4.89( 66.49%) 0.0000 0.0201 0.3525 0.1063 -0.0116 0.3161 0.0345 -0.3129 0.0000 0.0000 -0.5840 0.0000 0.0000 0.5417 0.1743 78. (0.00015) RY ( 7) C 4 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.9921 0.0000 0.0356 0.1184 0.0000 0.0000 79. (0.00014) RY ( 8) C 4 s( 72.82%)p 0.01( 0.48%)d 0.37( 26.70%) 0.0000 -0.0005 -0.5044 0.6883 0.0048 -0.0048 0.0026 -0.0688 0.0000 0.0000 0.2400 0.0000 0.0000 0.4468 -0.0989 80. (0.00003) RY ( 9) C 4 s( 65.22%)p 0.04( 2.59%)d 0.49( 32.19%) 81. (0.00000) RY (10) C 4 s( 4.66%)p 0.03( 0.13%)d20.41( 95.20%) 82. (0.00459) RY ( 1) C 5 s( 0.15%)p99.99( 94.05%)d37.55( 5.79%) 0.0000 -0.0140 0.0195 0.0311 0.0300 0.6614 0.0044 0.7086 0.0000 0.0000 -0.2181 0.0000 0.0000 -0.0993 0.0230 83. (0.00246) RY ( 2) C 5 s( 0.01%)p 1.00( 97.57%)d 0.02( 2.42%) 0.0000 0.0089 -0.0042 0.0001 0.0126 -0.7038 -0.0342 0.6922 0.0000 0.0000 0.1418 0.0000 0.0000 -0.0624 -0.0136 84. (0.00060) RY ( 3) C 5 s( 0.00%)p 1.00( 93.44%)d 0.07( 6.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.9666 0.0000 -0.0671 -0.2472 0.0000 0.0000 85. (0.00053) RY ( 4) C 5 s( 0.00%)p 1.00( 3.20%)d30.20( 96.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 0.1787 0.0000 -0.5140 0.8389 0.0000 0.0000 86. (0.00018) RY ( 5) C 5 s( 94.65%)p 0.00( 0.16%)d 0.05( 5.20%) 0.0000 0.0038 0.9129 0.3362 -0.0093 -0.0342 -0.0175 0.0030 0.0000 0.0000 -0.0635 0.0000 0.0000 0.2180 0.0206 87. (0.00009) RY ( 6) C 5 s( 7.64%)p 0.27( 2.04%)d11.82( 90.32%) 88. (0.00003) RY ( 7) C 5 s( 88.87%)p 0.00( 0.10%)d 0.12( 11.02%) 89. (0.00003) RY ( 8) C 5 s( 0.00%)p 1.00( 3.40%)d28.40( 96.60%) 90. (0.00001) RY ( 9) C 5 s( 4.06%)p 1.35( 5.48%)d22.29( 90.46%) 91. (0.00000) RY (10) C 5 s( 4.70%)p 0.15( 0.72%)d20.14( 94.59%) 92. (0.00454) RY ( 1) C 6 s( 0.14%)p99.99( 92.34%)d55.06( 7.52%) 0.0000 -0.0168 0.0277 0.0178 0.0273 0.8524 -0.0177 -0.4425 0.0000 0.0000 0.2330 0.0000 0.0000 -0.1419 0.0283 93. (0.00214) RY ( 2) C 6 s( 0.02%)p99.99( 98.60%)d85.91( 1.38%) 0.0000 0.0013 0.0081 0.0096 -0.0209 0.4608 -0.0332 0.8787 0.0000 0.0000 0.0475 0.0000 0.0000 0.1071 -0.0091 94. (0.00078) RY ( 3) C 6 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.0521 0.0000 0.4775 0.8770 0.0000 0.0000 95. (0.00032) RY ( 4) C 6 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.9342 0.0000 -0.2869 0.2118 0.0000 0.0000 96. (0.00012) RY ( 5) C 6 s( 89.00%)p 0.00( 0.08%)d 0.12( 10.92%) 0.0000 0.0025 0.8059 0.4904 -0.0177 0.0141 -0.0003 0.0170 0.0000 0.0000 -0.2693 0.0000 0.0000 -0.1861 0.0452 97. (0.00011) RY ( 6) C 6 s( 8.79%)p 0.16( 1.37%)d10.23( 89.85%) 0.0000 0.0013 0.2676 0.1274 0.0090 -0.0517 0.0270 -0.1009 0.0000 0.0000 0.4571 0.0000 0.0000 0.8293 0.0423 98. (0.00003) RY ( 7) C 6 s( 96.00%)p 0.00( 0.30%)d 0.04( 3.70%) 99. (0.00001) RY ( 8) C 6 s( 1.33%)p 2.28( 3.04%)d71.65( 95.63%) 100. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 12.48%)d 7.01( 87.52%) 101. (0.00000) RY (10) C 6 s( 4.82%)p 0.91( 4.39%)d18.85( 90.79%) 102. (0.00079) RY ( 1) H 7 s(100.00%) -0.0011 1.0000 103. (0.00109) RY ( 1) H 8 s(100.00%) -0.0015 1.0000 104. (0.00123) RY ( 1) O 9 s( 0.00%)p 1.00( 87.47%)d 0.14( 12.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.9353 0.0000 0.0357 -0.3521 0.0000 0.0000 105. (0.00111) RY ( 2) O 9 s( 6.25%)p13.12( 82.04%)d 1.87( 11.71%) 0.0000 0.0028 0.2490 -0.0225 -0.0042 -0.8861 0.0048 -0.1876 0.0000 0.0000 0.3400 0.0000 0.0000 0.0322 0.0221 106. (0.00009) RY ( 3) O 9 s( 74.14%)p 0.33( 24.41%)d 0.02( 1.45%) 107. (0.00003) RY ( 4) O 9 s( 10.51%)p 6.08( 63.91%)d 2.43( 25.58%) 108. (0.00002) RY ( 5) O 9 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 109. (0.00001) RY ( 6) O 9 s( 6.50%)p 3.33( 21.61%)d11.07( 71.90%) 110. (0.00000) RY ( 7) O 9 s( 9.15%)p 0.56( 5.17%)d 9.37( 85.69%) 111. (0.00000) RY ( 8) O 9 s( 0.00%)p 1.00( 12.41%)d 7.06( 87.59%) 112. (0.00000) RY ( 9) O 9 s( 90.71%)p 0.03( 2.99%)d 0.07( 6.31%) 113. (0.00000) RY (10) O 9 s( 2.80%)p 0.09( 0.26%)d34.60( 96.94%) 114. (0.00143) RY ( 1) H 10 s(100.00%) 0.0045 1.0000 115. (0.00104) RY ( 1) H 11 s(100.00%) -0.0013 1.0000 116. (0.00081) RY ( 1) H 12 s(100.00%) -0.0011 1.0000 117. (0.00075) RY ( 1) H 13 s(100.00%) -0.0009 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 =============================================================================== 8. LP ( 1) O 9 -- -- 90.0 36.4 -- -- -- -- 9. LP ( 2) O 9 -- -- 0.5 214.0 -- -- -- -- 10. BD ( 1) C 1- C 2 90.0 150.2 90.0 152.0 1.8 90.0 328.4 1.8 11. BD ( 2) C 1- C 2 90.0 150.2 0.7 126.9 89.4 0.7 347.2 89.3 12. BD ( 1) C 1- C 6 90.0 30.9 90.0 29.0 1.8 90.0 212.6 1.8 14. BD ( 1) C 2- C 3 90.0 90.7 90.0 92.3 1.6 90.0 269.2 1.4 16. BD ( 1) C 3- C 4 90.0 30.4 90.0 32.5 2.0 90.0 206.7 3.7 17. BD ( 2) C 3- C 4 90.0 30.4 0.7 10.4 89.4 0.9 232.8 89.2 19. BD ( 1) C 4- C 5 90.0 330.5 90.0 334.2 3.7 90.0 148.9 1.6 20. BD ( 1) C 4- O 9 90.0 87.9 90.0 89.2 1.4 90.0 266.5 1.3 21. BD ( 1) C 5- C 6 90.0 270.1 90.0 271.6 1.5 90.0 88.6 1.5 22. BD ( 2) C 5- C 6 90.0 270.1 0.7 240.4 89.4 0.8 106.5 89.3 25. BD ( 1) O 9- H 10 90.0 159.0 90.0 155.5 3.6 -- -- -- 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 8. LP ( 1) O 9 32. BD*( 1) C 3- C 4 5.82 1.08 0.071 8. LP ( 1) O 9 35. BD*( 1) C 4- C 5 0.62 1.08 0.023 8. LP ( 1) O 9 72. RY ( 1) C 4 2.51 1.45 0.054 8. LP ( 1) O 9 75. RY ( 4) C 4 0.62 2.47 0.035 9. LP ( 2) O 9 33. BD*( 2) C 3- C 4 33.15 0.35 0.096 9. LP ( 2) O 9 74. RY ( 3) C 4 1.88 2.26 0.058 9. LP ( 2) O 9 78. RY ( 7) C 4 0.51 0.98 0.020 10. BD ( 1) C 1- C 2 28. BD*( 1) C 1- C 6 1.68 1.16 0.039 10. BD ( 1) C 1- C 2 29. BD*( 1) C 1- H 13 1.13 1.05 0.031 10. BD ( 1) C 1- C 2 30. BD*( 1) C 2- C 3 1.77 1.16 0.040 10. BD ( 1) C 1- C 2 31. BD*( 1) C 2- H 12 1.13 1.05 0.031 10. BD ( 1) C 1- C 2 34. BD*( 1) C 3- H 11 2.06 1.03 0.041 10. BD ( 1) C 1- C 2 40. BD*( 1) C 6- H 7 1.95 1.05 0.040 10. BD ( 1) C 1- C 2 62. RY ( 1) C 3 0.75 1.78 0.033 10. BD ( 1) C 1- C 2 63. RY ( 2) C 3 1.12 1.37 0.035 10. BD ( 1) C 1- C 2 92. RY ( 1) C 6 0.99 1.85 0.038 10. BD ( 1) C 1- C 2 93. RY ( 2) C 6 0.88 1.31 0.030 10. BD ( 1) C 1- C 2 116. RY ( 1) H 12 0.50 1.16 0.022 11. BD ( 2) C 1- C 2 33. BD*( 2) C 3- C 4 18.11 0.27 0.063 11. BD ( 2) C 1- C 2 38. BD*( 2) C 5- C 6 22.33 0.28 0.071 11. BD ( 2) C 1- C 2 64. RY ( 3) C 3 0.76 2.08 0.036 11. BD ( 2) C 1- C 2 65. RY ( 4) C 3 0.76 1.01 0.025 11. BD ( 2) C 1- C 2 94. RY ( 3) C 6 0.55 2.19 0.031 11. BD ( 2) C 1- C 2 95. RY ( 4) C 6 1.40 0.98 0.033 12. BD ( 1) C 1- C 6 26. BD*( 1) C 1- C 2 1.67 1.16 0.039 12. BD ( 1) C 1- C 6 29. BD*( 1) C 1- H 13 1.11 1.05 0.031 12. BD ( 1) C 1- C 6 31. BD*( 1) C 2- H 12 2.02 1.05 0.041 12. BD ( 1) C 1- C 6 37. BD*( 1) C 5- C 6 1.74 1.17 0.040 12. BD ( 1) C 1- C 6 39. BD*( 1) C 5- H 8 1.99 1.05 0.041 12. BD ( 1) C 1- C 6 40. BD*( 1) C 6- H 7 1.08 1.05 0.030 12. BD ( 1) C 1- C 6 52. RY ( 1) C 2 0.93 1.84 0.037 12. BD ( 1) C 1- C 6 53. RY ( 2) C 2 0.93 1.30 0.031 12. BD ( 1) C 1- C 6 82. RY ( 1) C 5 0.67 1.80 0.031 12. BD ( 1) C 1- C 6 83. RY ( 2) C 5 1.28 1.36 0.037 13. BD ( 1) C 1- H 13 26. BD*( 1) C 1- C 2 0.55 1.07 0.022 13. BD ( 1) C 1- H 13 28. BD*( 1) C 1- C 6 0.54 1.06 0.021 13. BD ( 1) C 1- H 13 30. BD*( 1) C 2- C 3 3.12 1.06 0.051 13. BD ( 1) C 1- H 13 37. BD*( 1) C 5- C 6 3.04 1.07 0.051 13. BD ( 1) C 1- H 13 52. RY ( 1) C 2 0.72 1.74 0.032 13. BD ( 1) C 1- H 13 92. RY ( 1) C 6 0.73 1.75 0.032 14. BD ( 1) C 2- C 3 26. BD*( 1) C 1- C 2 1.79 1.17 0.041 14. BD ( 1) C 2- C 3 29. BD*( 1) C 1- H 13 1.89 1.06 0.040 14. BD ( 1) C 2- C 3 31. BD*( 1) C 2- H 12 0.99 1.05 0.029 14. BD ( 1) C 2- C 3 32. BD*( 1) C 3- C 4 1.93 1.15 0.042 14. BD ( 1) C 2- C 3 34. BD*( 1) C 3- H 11 1.31 1.03 0.033 14. BD ( 1) C 2- C 3 36. BD*( 1) C 4- O 9 3.71 0.94 0.053 14. BD ( 1) C 2- C 3 42. RY ( 1) C 1 1.11 1.84 0.040 14. BD ( 1) C 2- C 3 43. RY ( 2) C 1 0.73 1.31 0.027 14. BD ( 1) C 2- C 3 73. RY ( 2) C 4 1.56 1.81 0.047 14. BD ( 1) C 2- C 3 115. RY ( 1) H 11 0.54 1.18 0.023 15. BD ( 1) C 2- H 12 26. BD*( 1) C 1- C 2 0.51 1.07 0.021 15. BD ( 1) C 2- H 12 28. BD*( 1) C 1- C 6 3.03 1.07 0.051 15. BD ( 1) C 2- H 12 32. BD*( 1) C 3- C 4 3.29 1.05 0.052 15. BD ( 1) C 2- H 12 42. RY ( 1) C 1 0.83 1.74 0.034 15. BD ( 1) C 2- H 12 62. RY ( 1) C 3 0.63 1.69 0.029 16. BD ( 1) C 3- C 4 30. BD*( 1) C 2- C 3 1.89 1.19 0.042 16. BD ( 1) C 3- C 4 31. BD*( 1) C 2- H 12 1.78 1.07 0.039 16. BD ( 1) C 3- C 4 34. BD*( 1) C 3- H 11 1.03 1.05 0.029 16. BD ( 1) C 3- C 4 35. BD*( 1) C 4- C 5 2.49 1.17 0.048 16. BD ( 1) C 3- C 4 39. BD*( 1) C 5- H 8 1.65 1.08 0.038 16. BD ( 1) C 3- C 4 52. RY ( 1) C 2 1.23 1.87 0.043 16. BD ( 1) C 3- C 4 53. RY ( 2) C 2 0.74 1.32 0.028 16. BD ( 1) C 3- C 4 82. RY ( 1) C 5 1.23 1.83 0.042 17. BD ( 2) C 3- C 4 27. BD*( 2) C 1- C 2 22.51 0.29 0.072 17. BD ( 2) C 3- C 4 33. BD*( 2) C 3- C 4 0.58 0.28 0.011 17. BD ( 2) C 3- C 4 38. BD*( 2) C 5- C 6 16.72 0.29 0.062 17. BD ( 2) C 3- C 4 54. RY ( 3) C 2 0.55 2.20 0.031 17. BD ( 2) C 3- C 4 55. RY ( 4) C 2 1.58 0.97 0.035 17. BD ( 2) C 3- C 4 84. RY ( 3) C 5 1.09 0.94 0.029 17. BD ( 2) C 3- C 4 85. RY ( 4) C 5 0.57 2.15 0.031 17. BD ( 2) C 3- C 4 104. RY ( 1) O 9 1.14 1.27 0.034 18. BD ( 1) C 3- H 11 26. BD*( 1) C 1- C 2 2.92 1.08 0.050 18. BD ( 1) C 3- H 11 30. BD*( 1) C 2- C 3 0.66 1.07 0.024 18. BD ( 1) C 3- H 11 35. BD*( 1) C 4- C 5 3.48 1.06 0.054 18. BD ( 1) C 3- H 11 36. BD*( 1) C 4- O 9 1.01 0.85 0.026 18. BD ( 1) C 3- H 11 52. RY ( 1) C 2 0.94 1.76 0.036 18. BD ( 1) C 3- H 11 73. RY ( 2) C 4 0.50 1.72 0.026 19. BD ( 1) C 4- C 5 32. BD*( 1) C 3- C 4 2.23 1.16 0.045 19. BD ( 1) C 4- C 5 34. BD*( 1) C 3- H 11 1.87 1.05 0.039 19. BD ( 1) C 4- C 5 37. BD*( 1) C 5- C 6 1.61 1.19 0.039 19. BD ( 1) C 4- C 5 39. BD*( 1) C 5- H 8 1.08 1.07 0.030 19. BD ( 1) C 4- C 5 40. BD*( 1) C 6- H 7 1.88 1.07 0.040 19. BD ( 1) C 4- C 5 41. BD*( 1) O 9- H 10 1.73 1.00 0.037 19. BD ( 1) C 4- C 5 62. RY ( 1) C 3 1.08 1.80 0.039 19. BD ( 1) C 4- C 5 92. RY ( 1) C 6 1.24 1.87 0.043 19. BD ( 1) C 4- C 5 93. RY ( 2) C 6 0.74 1.32 0.028 19. BD ( 1) C 4- C 5 105. RY ( 2) O 9 0.55 1.82 0.028 20. BD ( 1) C 4- O 9 30. BD*( 1) C 2- C 3 1.05 1.38 0.034 20. BD ( 1) C 4- O 9 37. BD*( 1) C 5- C 6 1.18 1.39 0.036 21. BD ( 1) C 5- C 6 28. BD*( 1) C 1- C 6 1.77 1.16 0.041 21. BD ( 1) C 5- C 6 29. BD*( 1) C 1- H 13 1.89 1.06 0.040 21. BD ( 1) C 5- C 6 35. BD*( 1) C 4- C 5 1.66 1.15 0.039 21. BD ( 1) C 5- C 6 36. BD*( 1) C 4- O 9 3.16 0.94 0.049 21. BD ( 1) C 5- C 6 39. BD*( 1) C 5- H 8 1.34 1.06 0.034 21. BD ( 1) C 5- C 6 40. BD*( 1) C 6- H 7 1.00 1.06 0.029 21. BD ( 1) C 5- C 6 42. RY ( 1) C 1 1.08 1.83 0.040 21. BD ( 1) C 5- C 6 43. RY ( 2) C 1 0.72 1.30 0.027 21. BD ( 1) C 5- C 6 72. RY ( 1) C 4 1.52 1.51 0.043 22. BD ( 2) C 5- C 6 27. BD*( 2) C 1- C 2 17.75 0.28 0.063 22. BD ( 2) C 5- C 6 33. BD*( 2) C 3- C 4 23.94 0.27 0.072 22. BD ( 2) C 5- C 6 45. RY ( 4) C 1 0.90 1.98 0.038 22. BD ( 2) C 5- C 6 76. RY ( 5) C 4 0.64 2.17 0.033 22. BD ( 2) C 5- C 6 78. RY ( 7) C 4 0.63 0.91 0.021 23. BD ( 1) C 5- H 8 28. BD*( 1) C 1- C 6 3.07 1.06 0.051 23. BD ( 1) C 5- H 8 32. BD*( 1) C 3- C 4 3.57 1.04 0.054 23. BD ( 1) C 5- H 8 36. BD*( 1) C 4- O 9 1.28 0.84 0.029 23. BD ( 1) C 5- H 8 37. BD*( 1) C 5- C 6 0.68 1.07 0.024 23. BD ( 1) C 5- H 8 92. RY ( 1) C 6 0.81 1.75 0.034 24. BD ( 1) C 6- H 7 26. BD*( 1) C 1- C 2 3.05 1.07 0.051 24. BD ( 1) C 6- H 7 35. BD*( 1) C 4- C 5 3.28 1.05 0.052 24. BD ( 1) C 6- H 7 37. BD*( 1) C 5- C 6 0.53 1.07 0.021 24. BD ( 1) C 6- H 7 42. RY ( 1) C 1 0.81 1.73 0.033 24. BD ( 1) C 6- H 7 82. RY ( 1) C 5 0.62 1.71 0.029 25. BD ( 1) O 9- H 10 35. BD*( 1) C 4- C 5 4.75 1.25 0.069 25. BD ( 1) O 9- H 10 72. RY ( 1) C 4 0.98 1.62 0.036 25. BD ( 1) O 9- H 10 73. RY ( 2) C 4 0.57 1.91 0.029 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H6O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18107 2. CR ( 1) C 2 2.00000 -10.19081 3. CR ( 1) C 3 2.00000 -10.18834 4. CR ( 1) C 4 2.00000 -10.24761 5. CR ( 1) C 5 2.00000 -10.18222 6. CR ( 1) C 6 2.00000 -10.18883 7. CR ( 1) O 9 2.00000 -19.17731 8. LP ( 1) O 9 1.98024 -0.51310 32(v),72(v),75(v),35(v) 9. LP ( 2) O 9 1.87547 -0.31166 33(v),74(v),78(v) 10. BD ( 1) C 1- C 2 1.98063 -0.57590 34(v),40(v),30(g),28(g) 29(g),31(g),63(v),92(v) 93(v),62(v),116(v) 11. BD ( 2) C 1- C 2 1.68179 -0.23721 38(v),33(v),95(v),64(v) 65(v),94(v) 12. BD ( 1) C 1- C 6 1.98097 -0.57398 31(v),39(v),37(g),26(g) 83(v),29(g),40(g),52(v) 53(v),82(v) 13. BD ( 1) C 1- H 13 1.98346 -0.47683 30(v),37(v),92(v),52(v) 26(g),28(g) 14. BD ( 1) C 2- C 3 1.97694 -0.58052 36(v),32(g),29(v),26(g) 73(v),34(g),42(v),31(g) 43(v),115(v) 15. BD ( 1) C 2- H 12 1.98295 -0.48120 32(v),28(v),42(v),62(v) 26(g) 16. BD ( 1) C 3- C 4 1.98152 -0.60062 35(g),30(g),31(v),39(v) 82(v),52(v),34(g),53(v) 17. BD ( 2) C 3- C 4 1.65978 -0.24918 27(v),38(v),55(v),104(v) 84(v),33(g),85(v),54(v) 18. BD ( 1) C 3- H 11 1.98045 -0.48992 35(v),26(v),36(v),52(v) 30(g),73(v) 19. BD ( 1) C 4- C 5 1.97512 -0.59168 32(g),40(v),34(v),41(v) 37(g),92(v),62(v),39(g) 93(v),105(v) 20. BD ( 1) C 4- O 9 1.99493 -0.79337 37(v),30(v) 21. BD ( 1) C 5- C 6 1.97755 -0.57816 36(v),29(v),28(g),35(g) 72(v),39(g),42(v),40(g) 43(v) 22. BD ( 2) C 5- C 6 1.69837 -0.23890 33(v),27(v),45(v),76(v) 78(v) 23. BD ( 1) C 5- H 8 1.98066 -0.47675 32(v),28(v),36(v),92(v) 37(g) 24. BD ( 1) C 6- H 7 1.98291 -0.47853 35(v),26(v),42(v),82(v) 37(g) 25. BD ( 1) O 9- H 10 1.98884 -0.68576 35(v),72(v),73(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.01453 0.58941 27. BD*( 2) C 1- C 2 0.34591 0.04347 28. BD*( 1) C 1- C 6 0.01479 0.58647 29. BD*( 1) C 1- H 13 0.01210 0.47864 30. BD*( 1) C 2- C 3 0.01460 0.58482 31. BD*( 1) C 2- H 12 0.01210 0.47435 32. BD*( 1) C 3- C 4 0.02630 0.56711 33. BD*( 2) C 3- C 4 0.39427 0.03464 34. BD*( 1) C 3- H 11 0.01281 0.45433 35. BD*( 1) C 4- C 5 0.02457 0.56887 36. BD*( 1) C 4- O 9 0.02293 0.35919 37. BD*( 1) C 5- C 6 0.01285 0.59389 38. BD*( 2) C 5- C 6 0.33449 0.04409 39. BD*( 1) C 5- H 8 0.01199 0.47882 40. BD*( 1) C 6- H 7 0.01208 0.47717 41. BD*( 1) O 9- H 10 0.00789 0.41313 42. RY ( 1) C 1 0.00468 1.25598 43. RY ( 2) C 1 0.00195 0.72558 44. RY ( 3) C 1 0.00064 0.91323 45. RY ( 4) C 1 0.00056 1.73844 46. RY ( 5) C 1 0.00011 2.32261 47. RY ( 6) C 1 0.00008 1.79637 48. RY ( 7) C 1 0.00003 3.35411 49. RY ( 8) C 1 0.00000 2.38258 50. RY ( 9) C 1 0.00000 1.73982 51. RY (10) C 1 0.00000 2.25594 52. RY ( 1) C 2 0.00464 1.26751 53. RY ( 2) C 2 0.00222 0.72403 54. RY ( 3) C 2 0.00079 1.95254 55. RY ( 4) C 2 0.00037 0.71885 56. RY ( 5) C 2 0.00014 1.47074 57. RY ( 6) C 2 0.00009 2.02439 58. RY ( 7) C 2 0.00004 4.03789 59. RY ( 8) C 2 0.00001 2.29730 60. RY ( 9) C 2 0.00000 1.70714 61. RY (10) C 2 0.00000 2.25622 62. RY ( 1) C 3 0.00408 1.20798 63. RY ( 2) C 3 0.00232 0.78990 64. RY ( 3) C 3 0.00060 1.84711 65. RY ( 4) C 3 0.00049 0.77080 66. RY ( 5) C 3 0.00025 1.40687 67. RY ( 6) C 3 0.00009 2.26507 68. RY ( 7) C 3 0.00005 3.10627 69. RY ( 8) C 3 0.00002 1.75228 70. RY ( 9) C 3 0.00001 3.03611 71. RY (10) C 3 0.00000 2.31996 72. RY ( 1) C 4 0.00634 0.93345 73. RY ( 2) C 4 0.00270 1.22849 74. RY ( 3) C 4 0.00199 1.95273 75. RY ( 4) C 4 0.00135 1.96102 76. RY ( 5) C 4 0.00080 1.93103 77. RY ( 6) C 4 0.00050 1.94116 78. RY ( 7) C 4 0.00015 0.67293 79. RY ( 8) C 4 0.00014 2.44612 80. RY ( 9) C 4 0.00003 3.38925 81. RY (10) C 4 0.00000 2.34167 82. RY ( 1) C 5 0.00459 1.22849 83. RY ( 2) C 5 0.00246 0.78764 84. RY ( 3) C 5 0.00060 0.69464 85. RY ( 4) C 5 0.00053 1.90549 86. RY ( 5) C 5 0.00018 1.17303 87. RY ( 6) C 5 0.00009 2.38415 88. RY ( 7) C 5 0.00003 3.96552 89. RY ( 8) C 5 0.00003 1.78925 90. RY ( 9) C 5 0.00001 2.22487 91. RY (10) C 5 0.00000 2.40173 92. RY ( 1) C 6 0.00454 1.27423 93. RY ( 2) C 6 0.00214 0.72921 94. RY ( 3) C 6 0.00078 1.95284 95. RY ( 4) C 6 0.00032 0.74281 96. RY ( 5) C 6 0.00012 1.39272 97. RY ( 6) C 6 0.00011 2.23759 98. RY ( 7) C 6 0.00003 3.91827 99. RY ( 8) C 6 0.00001 2.17375 100. RY ( 9) C 6 0.00000 1.68939 101. RY (10) C 6 0.00000 2.37844 102. RY ( 1) H 7 0.00079 0.58856 103. RY ( 1) H 8 0.00109 0.59851 104. RY ( 1) O 9 0.00123 1.02340 105. RY ( 2) O 9 0.00111 1.23140 106. RY ( 3) O 9 0.00009 1.86115 107. RY ( 4) O 9 0.00003 1.54569 108. RY ( 5) O 9 0.00002 1.73680 109. RY ( 6) O 9 0.00001 1.96971 110. RY ( 7) O 9 0.00000 2.42458 111. RY ( 8) O 9 0.00000 1.87354 112. RY ( 9) O 9 0.00000 3.36209 113. RY (10) O 9 0.00000 2.46135 114. RY ( 1) H 10 0.00143 0.64755 115. RY ( 1) H 11 0.00104 0.59926 116. RY ( 1) H 12 0.00081 0.58530 117. RY ( 1) H 13 0.00075 0.58883 ------------------------------- Total Lewis 48.66255 ( 97.3251%) Valence non-Lewis 1.27421 ( 2.5484%) Rydberg non-Lewis 0.06324 ( 0.1265%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 9 2 END BOND D 1 2 S 1 6 S 1 13 S 2 3 S 2 12 D 3 4 S 3 11 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 S 9 10 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2096703 words of 99946607 available 41 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 41 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.12 kcal/mol for reference 3 Delocalization list threshold set to 3.48 kcal/mol for reference 4 Reference 1: rho*=1.37680, f(w)=0.97988 converged after 97 iterations Reference 2: rho*=1.33745, f(w)=0.97914 converged after 95 iterations Reference 3: rho*=1.81567, f(w)=0.81239 converged after 19 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 4: rho*=1.79542, f(w)=0.94663 converged after 65 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref( 4): D(W)=0.04358, F(W)=0.34502 converged after 227 iterations 2 reference structures have low weight (<35.0% of 21.8%); discarded Multi-ref( 2): D(W)=0.04368, F(W)=0.34349 converged after 207 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.49343 1.37680 0.08132 0.97988 0.98756 0.98756 2 0.50657 1.33745 0.07839 0.97914 0.98710 0.98710 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 1 0 0 0 0 0 0 1 2. C 2 0 1 0 0 0 0 0 0 0 0 1 0 3. C 0 1 0 2 0 0 0 0 0 0 1 0 0 4. C 0 0 2 0 1 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 1 0 0 0 0 0 6. C 1 0 0 0 2 0 1 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 9. O 0 0 0 1 0 0 0 0 2 1 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 11. H 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 1 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 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 35.09 2* 33.86 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 3 4.33 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 4 (2) 3.66 ( C 3- C 4), C 4- O 9, C 3, ( O 9) 5 3.13 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- O 9, ( C 5- C 6), C 5, ( O 9) 6 2.69 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 7 2.36 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 5 8 2.15 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 2 9 1.76 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 10 0.44 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- O 9, ( C 5- C 6), C 3, ( O 9) 11 0.26 C 4- C 5, ( C 4- O 9), ( C 5- H 8), O 9 12 0.26 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- O 9), ( C 5- C 6), ( C 5- H 8), O 9 13 0.25 ( C 4- C 5), C 4- O 9, ( O 9- H 10), H 10 14 0.25 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- O 9, ( C 5- C 6), ( O 9- H 10), H 10 15 0.24 C 1- C 2, ( C 1- H 13), ( C 2- C 3), C 3 16 0.23 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 17 0.23 ( C 4- C 5), C 4- O 9, ( O 9- H 10), C 5 18 0.23 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 6- H 7), C 4 19 0.23 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- O 9, ( C 5- C 6), ( O 9- H 10), C 5 20 0.23 C 1- C 6, ( C 1- H 13), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 21 0.22 C 1- C 2, ( C 1- C 6), ( C 2- H 12), C 6 22 0.22 C 3- C 4, ( C 3- H 11), ( C 4- O 9), O 9 23 0.22 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- H 11), C 4- C 5, ( C 4- O 9), ( C 5- C 6), O 9 24 0.21 C 2- C 3, ( C 2- H 12), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 25 0.18 ( C 2- C 3), ( C 3- H 11), C 3, H 11 26 0.17 ( C 1- C 2), C 1- C 6, ( C 3- C 4), ( C 3- H 11), C 4- C 5, ( C 5- C 6), C 3, H 11 27 0.16 C 2- C 3, ( C 2- H 12), ( C 3- C 4), C 4 28 0.16 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 12), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 4 29 0.15 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 30 0.14 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), C 2 31 0.14 ( C 5- C 6), ( C 6- H 7), C 6, H 7 32 0.14 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 33 0.14 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), ( C 6- H 7), C 6, H 7 34 0.13 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 13), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5 35 0.13 ( C 1- C 2), ( C 1- C 2), C 1- C 6, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 1, C 2 36 0.13 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 8), H 8 37 0.13 C 1- C 6, ( C 1- H 13), ( C 5- C 6), C 5 38 0.13 ( C 1- C 2), ( C 2- C 3), C 1, C 2 39 0.13 ( C 3- C 4), C 4- C 5, ( C 5- H 8), H 8 40 0.13 C 2- C 3, ( C 2- H 12), ( C 3- C 4), C 4- C 5, ( C 5- C 6), H 12 41 0.13 C 1- C 2, ( C 1- C 6), ( C 2- H 12), H 12 42 0.13 C 2- C 3, ( C 2- H 12), ( C 3- C 4), H 12 43 0.12 C 3- C 4, ( C 3- H 11), ( C 4- C 5), C 5 44 0.12 ( C 1- C 6), C 5- C 6, ( C 5- H 8), C 1 45 0.12 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- H 8), C 1 46 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- H 11), ( C 5- C 6), C 5 47 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 12), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), H 12 48 0.11 C 1- C 2, ( C 1- H 13), ( C 2- C 3), H 13 49 0.11 C 1- C 6, ( C 1- H 13), ( C 3- C 4), C 4- C 5, ( C 5- C 6), H 13 50 0.11 ( C 5- C 6), ( C 5- H 8), C 5, H 8 51 0.10 ( C 4- C 5), ( C 5- C 6), C 5, C 6 52 0.10 ( C 1- C 2), C 2- C 3, ( C 3- H 11), C 1 53 0.10 ( C 1- C 2), ( C 1- H 13), C 1, H 13 54 0.10 ( C 1- C 2), ( C 2- H 12), C 2, H 12 55 0.10 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), ( C 5- H 8), C 5, H 8 56-109 3.24 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0557 1.4815 0.0000 0.0000 0.0000 1.4626 0.0000 0.0000 0.0000 c --- 1.4163 0.0000 0.0000 0.0000 1.4086 0.0000 0.0000 0.0000 i --- 0.0652 0.0000 0.0000 0.0000 0.0539 0.0000 0.0000 0.0000 2. C t 1.4815 0.0334 1.4604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4163 --- 1.3931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0652 --- 0.0673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4604 0.0821 1.4413 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3931 --- 1.3726 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0673 --- 0.0686 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4413 0.0119 1.4253 0.0000 0.0000 0.0000 1.0676 c 0.0000 0.0000 1.3726 --- 1.3594 0.0000 0.0000 0.0000 0.6523 i 0.0000 0.0000 0.0686 --- 0.0660 0.0000 0.0000 0.0000 0.4153 5. C t 0.0000 0.0000 0.0000 1.4253 0.0732 1.4768 0.0000 0.9843 0.0000 c 0.0000 0.0000 0.0000 1.3594 --- 1.4216 0.0000 0.7372 0.0000 i 0.0000 0.0000 0.0000 0.0660 --- 0.0553 0.0000 0.2471 0.0000 6. C t 1.4626 0.0000 0.0000 0.0000 1.4768 0.0325 0.9854 0.0000 0.0000 c 1.4086 0.0000 0.0000 0.0000 1.4216 --- 0.7464 0.0000 0.0000 i 0.0539 0.0000 0.0000 0.0000 0.0553 --- 0.2390 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9854 0.0070 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7464 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2390 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9843 0.0000 0.0000 0.0070 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7372 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2471 0.0000 0.0000 --- 0.0000 9. O t 0.0000 0.0000 0.0000 1.0676 0.0000 0.0000 0.0000 0.0000 1.9402 c 0.0000 0.0000 0.0000 0.6523 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.4153 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9904 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5055 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4850 11. H t 0.0000 0.0000 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9856 c 0.0000 0.0000 0.0000 0.7479 i 0.0000 0.0000 0.0000 0.2377 2. C t 0.0000 0.0000 0.9854 0.0000 c 0.0000 0.0000 0.7468 0.0000 i 0.0000 0.0000 0.2386 0.0000 3. C t 0.0000 0.9838 0.0000 0.0000 c 0.0000 0.7553 0.0000 0.0000 i 0.0000 0.2286 0.0000 0.0000 4. C t 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 5. C t 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 6. C t 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 7. H t 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 8. H t 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 9. O t 0.9904 0.0000 0.0000 0.0000 c 0.5055 0.0000 0.0000 0.0000 i 0.4850 0.0000 0.0000 0.0000 10. H t 0.0050 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0074 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0071 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0070 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9297 3.5728 0.3569 2. C 3.9273 3.5562 0.3711 3. C 3.8855 3.5210 0.3645 4. C 3.9342 3.3842 0.5499 5. C 3.8865 3.5181 0.3684 6. C 3.9248 3.5766 0.3482 7. H 0.9854 0.7464 0.2390 8. H 0.9843 0.7372 0.2471 9. O 2.0580 1.1577 0.9003 10. H 0.9904 0.5055 0.4850 11. H 0.9838 0.7553 0.2286 12. H 0.9854 0.7468 0.2386 13. H 0.9856 0.7479 0.2377 $NRTSTR STR ! Wgt = 35.09% LONE 9 2 END BOND D 1 2 S 1 6 S 1 13 S 2 3 S 2 12 D 3 4 S 3 11 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 S 9 10 END END STR ! Wgt = 33.86% LONE 9 2 END BOND S 1 2 D 1 6 S 1 13 D 2 3 S 2 12 S 3 4 S 3 11 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 S 9 10 END END $END Maximum scratch memory used by NBO was 2244855 words Maximum scratch memory used by G09NBO was 77829 words Read Unf file /scratch/webmo-13362/112160/Gau-8842.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H6O phenol NAtoms= 13 NBasis= 117 NBsUse= 117 ICharg= 0 Multip= 1 NE= 50 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= 13 LenBuf= 4000 N= 13 0 0 0 0 Recovered energy= -307.464870465 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-31G(d)\C6H6O1\BESSELMAN\24-Apr-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C6H6O phenol\\0,1\C\C,1,1.395124404\C,2,1.395752516,1,120.5243157\C,3 ,1.398856631,2,119.7636012,1,0.,0\C,4,1.399213869,3,120.0811721,2,0.,0 \C,5,1.392867325,4,119.5757174,3,0.,0\H,6,1.086925779,5,119.2525129,4, 180.,0\H,5,1.085517498,4,118.8901618,3,180.,0\O,4,1.369133015,3,122.58 23432,2,180.,0\H,9,0.969754311,4,108.842304,3,0.,0\H,3,1.088970948,2,1 20.3181303,1,180.,0\H,2,1.086876782,1,120.1815133,6,180.,0\H,1,1.08598 3208,2,120.3331598,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-3 07.4648705\RMSD=4.636e-09\Dipole=-0.2549849,0.,0.4680478\Quadrupole=-1 .217794,-3.8513033,5.0690973,0.,1.0630142,0.\PG=CS [SG(C6H6O1)]\\@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 1 minutes 4.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:51:14 2017.