Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286694/Gau-10296.inp" -scrdir="/scratch/webmo-13362/286694/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10297. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Sep-2018 ****************************************** ------------------------------------------------------------------ #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; ------------------- C6H5O(-1) phenoxide ------------------- Symbolic Z-matrix: Charge = -1 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.40504 B2 1.40504 B3 1.38851 B4 1.45148 B5 1.38851 B6 1.09068 B7 1.26664 B8 1.09068 B9 1.09387 B10 1.08915 B11 1.09387 A1 117.50851 A2 121.71988 A3 122.8566 A4 121.71988 A5 120.49947 A6 123.33074 A7 116.64393 A8 119.10889 A9 121.24574 A10 119.17123 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 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 1.405038 3 6 0 1.246188 0.000000 2.053998 4 6 0 2.439211 0.000000 1.343614 5 6 0 2.492019 0.000000 -0.106903 6 6 0 1.181104 0.000000 -0.730031 7 1 0 1.157874 0.000000 -1.820464 8 8 0 3.574930 0.000000 -0.763919 9 1 0 3.395633 0.000000 1.867867 10 1 0 1.277927 0.000000 3.147404 11 1 0 -0.931172 0.000000 1.969992 12 1 0 -0.955129 0.000000 -0.533174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405038 0.000000 3 C 2.402476 1.405038 0.000000 4 C 2.784789 2.439985 1.388507 0.000000 5 C 2.494311 2.914811 2.494311 1.451478 0.000000 6 C 1.388507 2.439985 2.784789 2.425456 1.451478 7 H 2.157489 3.427030 3.875468 3.413681 2.171690 8 O 3.655639 4.181447 3.655639 2.394066 1.266636 9 H 3.875468 3.427030 2.157489 1.090681 2.171690 10 H 3.396948 2.160773 1.093867 2.145283 3.473404 11 H 2.178979 1.089153 2.178979 3.428095 4.003964 12 H 1.093867 2.160773 3.396948 3.878644 3.473404 6 7 8 9 10 6 C 0.000000 7 H 1.090681 0.000000 8 O 2.394066 2.637887 0.000000 9 H 3.413681 4.314088 2.637887 0.000000 10 H 3.878644 4.969319 4.535931 2.474246 0.000000 11 H 3.428095 4.328010 5.270600 4.328010 2.503281 12 H 2.145283 2.474246 4.535931 4.969319 4.305020 11 12 11 H 0.000000 12 H 2.503281 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.201238 -1.101964 2 6 0 0.000000 0.000000 -1.830771 3 6 0 0.000000 1.201238 -1.101964 4 6 0 0.000000 1.212728 0.286495 5 6 0 0.000000 0.000000 1.084040 6 6 0 0.000000 -1.212728 0.286495 7 1 0 0.000000 -2.157044 0.832253 8 8 0 0.000000 0.000000 2.350676 9 1 0 0.000000 2.157044 0.832253 10 1 0 0.000000 2.152510 -1.641989 11 1 0 0.000000 0.000000 -2.919924 12 1 0 0.000000 -2.152510 -1.641989 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7010939 2.6736066 1.8200630 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 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 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.9307643415 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 115 RedAO= T EigKep= 6.57D-04 NBF= 52 11 17 35 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 52 11 17 35 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=28307449. 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) = -306.884167475 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.86312 -10.02689 -10.00476 -10.00475 -9.98944 Alpha occ. eigenvalues -- -9.97706 -9.97705 -0.75742 -0.63646 -0.54619 Alpha occ. eigenvalues -- -0.51102 -0.40387 -0.38354 -0.31321 -0.25945 Alpha occ. eigenvalues -- -0.25092 -0.22499 -0.19810 -0.17805 -0.15475 Alpha occ. eigenvalues -- -0.15036 -0.11052 -0.05884 -0.00627 0.02050 Alpha virt. eigenvalues -- 0.19514 0.22618 0.25642 0.30195 0.32493 Alpha virt. eigenvalues -- 0.33700 0.35530 0.36854 0.45070 0.47427 Alpha virt. eigenvalues -- 0.48314 0.54122 0.55119 0.68471 0.69365 Alpha virt. eigenvalues -- 0.71088 0.73800 0.74690 0.77839 0.78105 Alpha virt. eigenvalues -- 0.78909 0.79483 0.80046 0.85011 0.85625 Alpha virt. eigenvalues -- 0.86351 0.87515 0.94478 0.98689 1.00804 Alpha virt. eigenvalues -- 1.01230 1.04311 1.04617 1.10848 1.10971 Alpha virt. eigenvalues -- 1.11439 1.17798 1.23032 1.24200 1.24362 Alpha virt. eigenvalues -- 1.28573 1.35093 1.35201 1.43608 1.45460 Alpha virt. eigenvalues -- 1.53540 1.60050 1.63365 1.65175 1.67982 Alpha virt. eigenvalues -- 1.68921 1.71463 1.84663 1.95624 1.99160 Alpha virt. eigenvalues -- 2.05262 2.05775 2.10065 2.12310 2.14295 Alpha virt. eigenvalues -- 2.17739 2.19648 2.20421 2.24178 2.33466 Alpha virt. eigenvalues -- 2.33623 2.34223 2.44730 2.48464 2.51782 Alpha virt. eigenvalues -- 2.51992 2.72797 2.75464 2.82893 2.83405 Alpha virt. eigenvalues -- 2.87020 2.92072 2.94176 2.94198 3.03768 Alpha virt. eigenvalues -- 3.21811 3.34862 3.55507 4.20035 4.27344 Alpha virt. eigenvalues -- 4.31209 4.42888 4.52367 4.64988 4.96037 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -18.86312 -10.02689 -10.00476 -10.00475 -9.98944 1 1 C 1S -0.00001 0.00012 0.70183 0.70198 -0.01670 2 2S -0.00007 0.00027 0.03512 0.03499 -0.00148 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00002 -0.00004 -0.00001 0.00005 -0.00031 5 2PZ 0.00009 -0.00015 -0.00001 -0.00004 0.00012 6 3S 0.00260 -0.00797 -0.01632 -0.01057 0.00920 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00096 -0.00345 -0.00405 -0.00141 0.00437 9 3PZ 0.00078 -0.00242 -0.00241 -0.00066 0.00068 10 4XX 0.00001 0.00005 -0.00667 -0.00672 -0.00006 11 4YY 0.00001 0.00002 -0.00646 -0.00658 -0.00019 12 4ZZ 0.00006 0.00001 -0.00644 -0.00647 -0.00016 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 -0.00002 0.00000 -0.00006 -0.00005 0.00013 16 2 C 1S 0.00002 -0.00018 0.02297 0.00000 0.99256 17 2S 0.00012 -0.00039 0.00025 0.00000 0.04973 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00036 0.00000 20 2PZ 0.00003 -0.00006 -0.00031 0.00000 0.00010 21 3S -0.00177 0.00614 0.01150 0.00000 -0.01944 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00214 0.00000 24 3PZ -0.00119 0.00400 0.00566 0.00000 -0.00495 25 4XX 0.00005 -0.00015 -0.00053 0.00000 -0.00946 26 4YY -0.00003 0.00002 -0.00083 0.00000 -0.00915 27 4ZZ 0.00002 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94 2S 0.00000 0.00025 -0.04123 0.48308 95 2PX 0.00000 0.00000 0.00000 0.00000 0.63899 96 2PY 0.00000 0.00114 0.00000 0.00000 0.00000 97 2PZ 0.00000 -0.00079 0.00000 0.00000 0.00000 98 3S -0.00016 0.00036 -0.04063 0.44560 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.23560 100 3PY -0.00027 0.00712 0.00000 0.00000 0.00000 101 3PZ -0.00025 -0.00441 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00002 -0.00041 -0.00518 0.00000 103 4YY 0.00000 0.00009 -0.00036 -0.00681 0.00000 104 4ZZ 0.00000 -0.00014 -0.00035 -0.00609 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 -0.00028 -0.00002 0.00025 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00003 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00020 0.00000 0.00000 0.00000 114 12 H 1S -0.00001 -0.00114 0.00000 0.00000 0.00000 115 2S -0.00115 -0.00788 0.00000 0.00000 0.00000 96 97 98 99 100 96 2PY 0.78483 97 2PZ 0.00000 0.55695 98 3S 0.00000 0.00000 0.74272 99 3PX 0.00000 0.00000 0.00000 0.34885 100 3PY 0.29530 0.00000 0.00000 0.00000 0.44305 101 3PZ 0.00000 0.17399 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.00743 0.00000 0.00000 103 4YY 0.00000 0.00000 -0.01015 0.00000 0.00000 104 4ZZ 0.00000 0.00000 -0.01520 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 -0.00016 0.00000 -0.00027 109 2S 0.00114 -0.00079 0.00036 0.00000 0.00712 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 -0.00001 0.00000 -0.00004 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 0.00000 -0.00004 101 102 103 104 105 101 3PZ 0.21933 102 4XX 0.00000 0.00038 103 4YY 0.00000 0.00015 0.00056 104 4ZZ 0.00000 0.00000 0.00001 0.00315 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S -0.00025 0.00000 0.00000 0.00000 0.00000 109 2S -0.00441 0.00002 0.00009 -0.00014 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00003 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00003 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4XZ 0.00161 107 4YZ 0.00000 0.00140 108 9 H 1S 0.00000 0.00000 0.21848 109 2S 0.00000 -0.00001 0.13679 0.24342 110 10 H 1S 0.00000 0.00000 -0.00001 -0.00114 0.22051 111 2S 0.00000 0.00000 -0.00115 -0.00788 0.14023 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 2S 0.00000 0.00000 0.00000 -0.00020 -0.00091 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00003 0.00000 111 112 113 114 115 111 2S 0.23647 112 11 H 1S -0.00089 0.21870 113 2S -0.00515 0.13989 0.23453 114 12 H 1S 0.00000 -0.00001 -0.00091 0.22051 115 2S -0.00031 -0.00089 -0.00515 0.14023 0.23647 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70738 3 2PX 0.57073 4 2PY 0.72978 5 2PZ 0.75984 6 3S 0.51099 7 3PX 0.46108 8 3PY 0.18538 9 3PZ 0.19658 10 4XX -0.02511 11 4YY 0.00788 12 4ZZ 0.00173 13 4XY 0.00331 14 4XZ 0.00763 15 4YZ 0.01386 16 2 C 1S 1.99176 17 2S 0.69166 18 2PX 0.64527 19 2PY 0.74009 20 2PZ 0.71102 21 3S 0.49951 22 3PX 0.53064 23 3PY 0.18763 24 3PZ 0.18033 25 4XX -0.02434 26 4YY -0.00027 27 4ZZ 0.01443 28 4XY 0.00593 29 4XZ 0.00172 30 4YZ 0.01027 31 3 C 1S 1.99191 32 2S 0.70738 33 2PX 0.57073 34 2PY 0.72978 35 2PZ 0.75984 36 3S 0.51099 37 3PX 0.46108 38 3PY 0.18538 39 3PZ 0.19658 40 4XX -0.02511 41 4YY 0.00788 42 4ZZ 0.00173 43 4XY 0.00331 44 4XZ 0.00763 45 4YZ 0.01386 46 4 C 1S 1.99186 47 2S 0.69912 48 2PX 0.61231 49 2PY 0.71906 50 2PZ 0.74522 51 3S 0.55276 52 3PX 0.51432 53 3PY 0.22013 54 3PZ 0.17350 55 4XX -0.02415 56 4YY 0.00775 57 4ZZ 0.00285 58 4XY 0.00171 59 4XZ 0.00477 60 4YZ 0.01311 61 5 C 1S 1.99228 62 2S 0.71445 63 2PX 0.52008 64 2PY 0.73974 65 2PZ 0.72583 66 3S 0.39064 67 3PX 0.34602 68 3PY 0.08327 69 3PZ 0.03264 70 4XX -0.02732 71 4YY -0.00624 72 4ZZ 0.00990 73 4XY 0.00413 74 4XZ 0.02127 75 4YZ 0.03841 76 6 C 1S 1.99186 77 2S 0.69912 78 2PX 0.61231 79 2PY 0.71906 80 2PZ 0.74522 81 3S 0.55276 82 3PX 0.51432 83 3PY 0.22013 84 3PZ 0.17350 85 4XX -0.02415 86 4YY 0.00775 87 4ZZ 0.00285 88 4XY 0.00171 89 4XZ 0.00477 90 4YZ 0.01311 91 7 H 1S 0.53657 92 2S 0.42405 93 8 O 1S 1.99237 94 2S 0.88408 95 2PX 0.91568 96 2PY 1.10064 97 2PZ 0.86526 98 3S 1.06115 99 3PX 0.64998 100 3PY 0.75131 101 3PZ 0.50174 102 4XX -0.01318 103 4YY -0.01686 104 4ZZ -0.00061 105 4XY 0.00003 106 4XZ 0.00752 107 4YZ 0.00569 108 9 H 1S 0.53657 109 2S 0.42405 110 10 H 1S 0.54009 111 2S 0.42026 112 11 H 1S 0.53846 113 2S 0.42945 114 12 H 1S 0.54009 115 2S 0.42026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967645 0.536534 -0.027740 -0.035870 0.010920 0.441039 2 C 0.536534 4.986086 0.536534 -0.039568 -0.034065 -0.039568 3 C -0.027740 0.536534 4.967645 0.441039 0.010920 -0.035870 4 C -0.035870 -0.039568 0.441039 5.358227 0.399986 -0.088431 5 C 0.010920 -0.034065 0.010920 0.399986 4.336769 0.399986 6 C 0.441039 -0.039568 -0.035870 -0.088431 0.399986 5.358227 7 H -0.058703 0.006197 -0.000028 0.010592 -0.033382 0.308214 8 O 0.006445 0.000092 0.006445 -0.085143 0.520492 -0.085143 9 H -0.000028 0.006197 -0.058703 0.308214 -0.033382 0.010592 10 H 0.005785 -0.056461 0.327796 -0.039980 0.003114 0.000174 11 H -0.050836 0.340140 -0.050836 0.005072 0.000624 0.005072 12 H 0.327796 -0.056461 0.005785 0.000174 0.003114 -0.039980 7 8 9 10 11 12 1 C -0.058703 0.006445 -0.000028 0.005785 -0.050836 0.327796 2 C 0.006197 0.000092 0.006197 -0.056461 0.340140 -0.056461 3 C -0.000028 0.006445 -0.058703 0.327796 -0.050836 0.005785 4 C 0.010592 -0.085143 0.308214 -0.039980 0.005072 0.000174 5 C -0.033382 0.520492 -0.033382 0.003114 0.000624 0.003114 6 C 0.308214 -0.085143 0.010592 0.000174 0.005072 -0.039980 7 H 0.735483 0.002910 -0.000287 0.000027 -0.000209 -0.010191 8 O 0.002910 8.335968 0.002910 -0.000086 0.000002 -0.000086 9 H -0.000287 0.002910 0.735483 -0.010191 -0.000209 0.000027 10 H 0.000027 -0.000086 -0.010191 0.737446 -0.006955 -0.000318 11 H -0.000209 0.000002 -0.000209 -0.006955 0.733005 -0.006955 12 H -0.010191 -0.000086 0.000027 -0.000318 -0.006955 0.737446 Mulliken charges: 1 1 C -0.122986 2 C -0.185656 3 C -0.122986 4 C -0.234311 5 C 0.414905 6 C -0.234311 7 H 0.039379 8 O -0.704803 9 H 0.039379 10 H 0.039652 11 H 0.032085 12 H 0.039652 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083334 2 C -0.153571 3 C -0.083334 4 C -0.194932 5 C 0.414905 6 C -0.194932 8 O -0.704803 Electronic spatial extent (au): = 668.7574 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0056 Tot= 4.0056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2916 YY= -44.6908 ZZ= -61.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1544 YY= 5.7552 ZZ= -10.9096 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -25.6186 XYY= 0.0000 XXY= 0.0000 XXZ= 6.0311 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.7768 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.3482 YYYY= -325.0088 ZZZZ= -647.1644 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.5687 XXZZ= -102.4207 YYZZ= -144.5435 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.589307643415D+02 E-N=-1.242638309328D+03 KE= 3.041010711061D+02 Symmetry A1 KE= 2.116657364752D+02 Symmetry A2 KE= 2.195640428604D+00 Symmetry B1 KE= 8.101335324276D+00 Symmetry B2 KE= 8.213835887799D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -18.863119 29.027407 2 (A1)--O -10.026893 15.887702 3 (A1)--O -10.004763 15.881550 4 (B2)--O -10.004755 15.880882 5 (A1)--O -9.989441 15.881040 6 (B2)--O -9.977056 15.879996 7 (A1)--O -9.977055 15.880692 8 (A1)--O -0.757417 2.523565 9 (A1)--O -0.636456 1.539774 10 (B2)--O -0.546190 1.570335 11 (A1)--O -0.511017 1.675204 12 (B2)--O -0.403866 1.402685 13 (A1)--O -0.383540 1.485019 14 (A1)--O -0.313207 1.072777 15 (A1)--O -0.259453 1.385208 16 (B2)--O -0.250924 1.415925 17 (B2)--O -0.224989 1.226223 18 (A1)--O -0.198097 1.614994 19 (B1)--O -0.178050 1.043092 20 (A1)--O -0.154747 1.977935 21 (B2)--O -0.150357 1.396650 22 (B1)--O -0.110517 1.405891 23 (A2)--O -0.058838 1.097820 24 (B2)--O -0.006274 2.296483 25 (B1)--O 0.020496 1.601684 26 (A2)--V 0.195142 1.320627 27 (B1)--V 0.226183 1.631483 28 (A1)--V 0.256420 0.922606 29 (B2)--V 0.301954 0.957655 30 (A1)--V 0.324927 1.055871 31 (A1)--V 0.337003 1.061981 32 (B2)--V 0.355295 1.150506 33 (B1)--V 0.368540 1.827411 34 (A1)--V 0.450701 1.835711 35 (A1)--V 0.474267 1.483751 36 (B2)--V 0.483136 1.480399 37 (B2)--V 0.541216 1.942644 38 (A1)--V 0.551192 1.794758 39 (B2)--V 0.684709 1.780298 40 (A1)--V 0.693650 2.815696 41 (B1)--V 0.710883 2.021029 42 (B2)--V 0.737996 2.170053 43 (A1)--V 0.746895 1.769189 44 (A1)--V 0.778388 2.277854 45 (A2)--V 0.781047 2.062634 46 (A1)--V 0.789088 1.913018 47 (B1)--V 0.794833 2.111427 48 (B2)--V 0.800458 2.151679 49 (A2)--V 0.850105 2.239303 50 (B1)--V 0.856245 2.220065 51 (B2)--V 0.863513 2.262459 52 (A1)--V 0.875149 3.158110 53 (B1)--V 0.944778 2.214355 54 (A1)--V 0.986886 2.527825 55 (B2)--V 1.008044 2.752540 56 (A1)--V 1.012296 2.815497 57 (A1)--V 1.043110 2.747574 58 (B2)--V 1.046174 2.686435 59 (A1)--V 1.108485 2.633613 60 (A1)--V 1.109707 2.523716 61 (B2)--V 1.114389 2.715426 62 (B2)--V 1.177982 2.476185 63 (A1)--V 1.230321 2.247543 64 (B2)--V 1.242003 2.448360 65 (B1)--V 1.243622 3.548819 66 (A1)--V 1.285734 2.403572 67 (A1)--V 1.350925 2.418059 68 (B2)--V 1.352012 2.903713 69 (B2)--V 1.436080 2.339204 70 (A2)--V 1.454601 2.385605 71 (A1)--V 1.535396 2.620138 72 (B1)--V 1.600501 2.516413 73 (B2)--V 1.633647 2.560535 74 (B1)--V 1.651753 2.601962 75 (A2)--V 1.679818 2.634576 76 (B1)--V 1.689205 2.673940 77 (A2)--V 1.714633 2.688071 78 (A1)--V 1.846626 2.781720 79 (B2)--V 1.956240 3.205950 80 (A1)--V 1.991602 3.078266 81 (A2)--V 2.052615 2.827739 82 (A1)--V 2.057746 3.188883 83 (A1)--V 2.100653 3.091638 84 (A1)--V 2.123100 3.010925 85 (B2)--V 2.142952 3.414760 86 (B2)--V 2.177390 3.474255 87 (B1)--V 2.196478 3.190320 88 (A1)--V 2.204210 3.632042 89 (A1)--V 2.241779 3.684248 90 (A2)--V 2.334661 3.317537 91 (B2)--V 2.336235 3.539224 92 (A1)--V 2.342232 3.523400 93 (B1)--V 2.447300 3.453211 94 (A2)--V 2.484636 3.512805 95 (B2)--V 2.517820 3.829079 96 (B1)--V 2.519917 3.574563 97 (A1)--V 2.727973 4.175794 98 (B2)--V 2.754645 3.981389 99 (B1)--V 2.828934 3.821651 100 (A2)--V 2.834047 3.903032 101 (A1)--V 2.870200 4.350204 102 (A1)--V 2.920718 4.547234 103 (A1)--V 2.941763 4.430809 104 (B2)--V 2.941985 4.583810 105 (B2)--V 3.037683 4.566255 106 (A1)--V 3.218112 4.950805 107 (B2)--V 3.348619 4.858112 108 (A1)--V 3.555074 5.214158 109 (A1)--V 4.200352 10.221467 110 (A1)--V 4.273438 10.198492 111 (B2)--V 4.312094 10.189176 112 (A1)--V 4.428883 10.439515 113 (B2)--V 4.523673 10.122682 114 (A1)--V 4.649876 10.553309 115 (A1)--V 4.960371 10.918304 Total kinetic energy from orbitals= 3.041010711061D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286694/Gau-10297.EIn" output file "/scratch/webmo-13362/286694/Gau-10297.EOu" message file "/scratch/webmo-13362/286694/Gau-10297.EMs" fchk file "/scratch/webmo-13362/286694/Gau-10297.EFC" mat. el file "/scratch/webmo-13362/286694/Gau-10297.EUF" Writing Wrt12E file "/scratch/webmo-13362/286694/Gau-10297.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 6670 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 1996-2017 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: C6H5O(-1) phenoxide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.00472 2 C 1 s Val( 2s) 0.95817 0.09963 3 C 1 s Ryd( 3s) 0.00045 1.44541 4 C 1 s Ryd( 4s) 0.00007 4.17911 5 C 1 px Val( 2p) 1.03330 0.08364 6 C 1 px Ryd( 3p) 0.00080 0.79929 7 C 1 py Val( 2p) 1.14119 0.15751 8 C 1 py Ryd( 3p) 0.00438 1.20764 9 C 1 pz Val( 2p) 1.10754 0.17975 10 C 1 pz Ryd( 3p) 0.00413 0.96587 11 C 1 dxy Ryd( 3d) 0.00035 2.01487 12 C 1 dxz Ryd( 3d) 0.00079 2.10358 13 C 1 dyz Ryd( 3d) 0.00102 2.54237 14 C 1 dx2y2 Ryd( 3d) 0.00083 2.39757 15 C 1 dz2 Ryd( 3d) 0.00072 2.58352 16 C 2 s Cor( 1s) 2.00000 -9.98942 17 C 2 s Val( 2s) 0.94861 0.10286 18 C 2 s Ryd( 3s) 0.00035 1.58233 19 C 2 s Ryd( 4s) 0.00004 4.05540 20 C 2 px Val( 2p) 1.18239 0.08154 21 C 2 px Ryd( 3p) 0.00280 0.80179 22 C 2 py Val( 2p) 1.05791 0.18950 23 C 2 py Ryd( 3p) 0.00441 0.85808 24 C 2 pz Val( 2p) 1.16472 0.15266 25 C 2 pz Ryd( 3p) 0.00412 1.29812 26 C 2 dxy Ryd( 3d) 0.00048 2.13598 27 C 2 dxz Ryd( 3d) 0.00023 2.00148 28 C 2 dyz Ryd( 3d) 0.00073 2.58157 29 C 2 dx2y2 Ryd( 3d) 0.00062 2.53023 30 C 2 dz2 Ryd( 3d) 0.00110 2.42883 31 C 3 s Cor( 1s) 2.00000 -10.00472 32 C 3 s Val( 2s) 0.95817 0.09963 33 C 3 s Ryd( 3s) 0.00045 1.44541 34 C 3 s Ryd( 4s) 0.00007 4.17911 35 C 3 px Val( 2p) 1.03330 0.08364 36 C 3 px Ryd( 3p) 0.00080 0.79929 37 C 3 py Val( 2p) 1.14119 0.15751 38 C 3 py Ryd( 3p) 0.00438 1.20764 39 C 3 pz Val( 2p) 1.10754 0.17975 40 C 3 pz Ryd( 3p) 0.00413 0.96587 41 C 3 dxy Ryd( 3d) 0.00035 2.01487 42 C 3 dxz Ryd( 3d) 0.00079 2.10358 43 C 3 dyz Ryd( 3d) 0.00102 2.54237 44 C 3 dx2y2 Ryd( 3d) 0.00083 2.39757 45 C 3 dz2 Ryd( 3d) 0.00072 2.58352 46 C 4 s Cor( 1s) 2.00000 -9.97703 47 C 4 s Val( 2s) 0.98758 0.09766 48 C 4 s Ryd( 3s) 0.00124 1.24581 49 C 4 s Ryd( 4s) 0.00008 4.44674 50 C 4 px Val( 2p) 1.12397 0.09299 51 C 4 px Ryd( 3p) 0.00202 0.82357 52 C 4 py Val( 2p) 1.15197 0.16539 53 C 4 py Ryd( 3p) 0.00419 1.22268 54 C 4 pz Val( 2p) 1.08430 0.19875 55 C 4 pz Ryd( 3p) 0.00467 1.04490 56 C 4 dxy Ryd( 3d) 0.00022 2.02032 57 C 4 dxz Ryd( 3d) 0.00046 2.12249 58 C 4 dyz Ryd( 3d) 0.00097 2.56532 59 C 4 dx2y2 Ryd( 3d) 0.00085 2.38765 60 C 4 dz2 Ryd( 3d) 0.00074 2.61782 61 C 5 s Cor( 1s) 2.00000 -10.02686 62 C 5 s Val( 2s) 0.82599 0.15965 63 C 5 s Ryd( 3s) 0.00319 1.64703 64 C 5 s Ryd( 4s) 0.00016 3.89763 65 C 5 px Val( 2p) 0.88921 0.12334 66 C 5 px Ryd( 3p) 0.00135 0.85006 67 C 5 py Val( 2p) 1.03248 0.21813 68 C 5 py Ryd( 3p) 0.00628 1.11318 69 C 5 pz Val( 2p) 0.82782 0.26943 70 C 5 pz Ryd( 3p) 0.01825 1.10268 71 C 5 dxy Ryd( 3d) 0.00035 2.11783 72 C 5 dxz Ryd( 3d) 0.00257 2.29318 73 C 5 dyz Ryd( 3d) 0.00307 2.75238 74 C 5 dx2y2 Ryd( 3d) 0.00037 2.48784 75 C 5 dz2 Ryd( 3d) 0.00120 2.70651 76 C 6 s Cor( 1s) 2.00000 -9.97703 77 C 6 s Val( 2s) 0.98758 0.09766 78 C 6 s Ryd( 3s) 0.00124 1.24581 79 C 6 s Ryd( 4s) 0.00008 4.44674 80 C 6 px Val( 2p) 1.12397 0.09299 81 C 6 px Ryd( 3p) 0.00202 0.82357 82 C 6 py Val( 2p) 1.15197 0.16539 83 C 6 py Ryd( 3p) 0.00419 1.22268 84 C 6 pz Val( 2p) 1.08430 0.19875 85 C 6 pz Ryd( 3p) 0.00467 1.04490 86 C 6 dxy Ryd( 3d) 0.00022 2.02032 87 C 6 dxz Ryd( 3d) 0.00046 2.12249 88 C 6 dyz Ryd( 3d) 0.00097 2.56532 89 C 6 dx2y2 Ryd( 3d) 0.00085 2.38765 90 C 6 dz2 Ryd( 3d) 0.00074 2.61782 91 H 7 s Val( 1s) 0.79859 0.27286 92 H 7 s Ryd( 2s) 0.00247 0.77751 93 O 8 s Cor( 1s) 2.00000 -18.86306 94 O 8 s Val( 2s) 1.70669 -0.41144 95 O 8 s Ryd( 3s) 0.00039 2.39743 96 O 8 s Ryd( 4s) 0.00005 3.54814 97 O 8 px Val( 2p) 1.59302 0.00922 98 O 8 px Ryd( 3p) 0.00109 1.25260 99 O 8 py Val( 2p) 1.89671 0.00229 100 O 8 py Ryd( 3p) 0.00182 1.39165 101 O 8 pz Val( 2p) 1.55278 -0.01130 102 O 8 pz Ryd( 3p) 0.00027 1.55698 103 O 8 dxy Ryd( 3d) 0.00001 2.07907 104 O 8 dxz Ryd( 3d) 0.00268 2.26598 105 O 8 dyz Ryd( 3d) 0.00239 2.43423 106 O 8 dx2y2 Ryd( 3d) 0.00001 2.11706 107 O 8 dz2 Ryd( 3d) 0.00359 2.89217 108 H 9 s Val( 1s) 0.79859 0.27286 109 H 9 s Ryd( 2s) 0.00247 0.77751 110 H 10 s Val( 1s) 0.80588 0.24645 111 H 10 s Ryd( 2s) 0.00150 0.74512 112 H 11 s Val( 1s) 0.80578 0.25124 113 H 11 s Ryd( 2s) 0.00109 0.73783 114 H 12 s Val( 1s) 0.80588 0.24645 115 H 12 s Ryd( 2s) 0.00150 0.74512 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.25373 2.00000 4.24019 0.01355 6.25373 C 2 -0.36850 2.00000 4.35362 0.01488 6.36850 C 3 -0.25373 2.00000 4.24019 0.01355 6.25373 C 4 -0.36326 2.00000 4.34782 0.01544 6.36326 C 5 0.38772 2.00000 3.57550 0.03678 5.61228 C 6 -0.36326 2.00000 4.34782 0.01544 6.36326 H 7 0.19894 0.00000 0.79859 0.00247 0.80106 O 8 -0.76151 2.00000 6.74920 0.01231 8.76151 H 9 0.19894 0.00000 0.79859 0.00247 0.80106 H 10 0.19263 0.00000 0.80588 0.00150 0.80737 H 11 0.19313 0.00000 0.80578 0.00109 0.80687 H 12 0.19263 0.00000 0.80588 0.00150 0.80737 ==================================================================== * Total * -1.00000 13.99998 35.86904 0.13098 50.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9998% of 14) Valence 35.86904 ( 99.6362% of 36) Natural Minimal Basis 49.86902 ( 99.7380% of 50) Natural Rydberg Basis 0.13098 ( 0.2620% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.96)2p( 3.28)3p( 0.01) C 2 [core]2s( 0.95)2p( 3.41)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.28)3p( 0.01) C 4 [core]2s( 0.99)2p( 3.36)3p( 0.01) C 5 [core]2s( 0.83)2p( 2.75)3p( 0.03)3d( 0.01) C 6 [core]2s( 0.99)2p( 3.36)3p( 0.01) H 7 1s( 0.80) O 8 [core]2s( 1.71)2p( 5.04)3d( 0.01) H 9 1s( 0.80) H 10 1s( 0.81) H 11 1s( 0.81) H 12 1s( 0.81) 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 47.09732 2.90268 7 13 0 5 4 3 2 2 1.89 47.09732 2.90268 7 13 0 5 3 3 3 2 1.80 48.45237 1.54763 7 15 0 3 1 3 4 2 1.73 48.45237 1.54763 7 15 0 3 1 3 5 2 1.71 48.45237 1.54763 7 15 0 3 1 3 6 2 1.70 48.45237 1.54763 7 15 0 3 1 3 7 2 1.59 48.06196 1.93804 7 14 0 4 1 3 8 2 1.52 48.33352 1.66648 7 15 0 3 0 3 9 2 1.80 48.45237 1.54763 7 15 0 3 1 3 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 34.45240 ( 95.701% of 36) ================== ============================= Total Lewis 48.45237 ( 96.905% of 50) ----------------------------------------------------- Valence non-Lewis 1.45918 ( 2.918% of 50) Rydberg non-Lewis 0.08845 ( 0.177% of 50) ================== ============================= Total non-Lewis 1.54763 ( 3.095% 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 8 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. (1.18368) LP ( 1) C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.0000 0.0000 0.0000 9. (1.97838) LP ( 1) O 8 s( 60.88%)p 0.64( 39.09%)d 0.00( 0.03%) 0.0000 0.7803 0.0069 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6252 -0.0016 0.0000 0.0000 0.0000 0.0010 -0.0166 10. (1.89917) LP ( 2) O 8 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0077 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0000 0.0000 11. (1.97958) BD ( 1) C 1- C 2 ( 50.30%) 0.7092* C 1 s( 35.85%)p 1.79( 64.09%)d 0.00( 0.06%) 0.0000 0.5987 -0.0070 0.0009 0.0000 0.0000 0.6692 -0.0001 -0.4381 -0.0333 0.0000 0.0000 -0.0165 -0.0182 0.0003 ( 49.70%) 0.7050* C 2 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0072 0.0002 0.0000 0.0000 -0.7060 -0.0351 0.3816 -0.0149 0.0000 0.0000 -0.0172 -0.0177 0.0014 12. (1.98155) BD ( 1) C 1- C 6 ( 50.82%) 0.7129* C 1 s( 36.81%)p 1.72( 63.13%)d 0.00( 0.06%) 0.0000 0.6066 -0.0071 0.0011 0.0000 0.0000 -0.0225 -0.0284 0.7935 0.0179 0.0000 0.0000 0.0010 -0.0044 0.0245 ( 49.18%) 0.7013* C 6 s( 37.04%)p 1.70( 62.90%)d 0.00( 0.06%) 0.0000 0.6083 -0.0195 -0.0027 0.0000 0.0000 -0.0035 -0.0272 -0.7921 -0.0268 0.0000 0.0000 -0.0016 -0.0036 0.0251 13. (1.80249) BD ( 2) C 1- C 6 ( 46.85%) 0.6845* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0219 0.0000 0.0000 0.0000 0.0000 0.0038 0.0206 0.0000 0.0000 0.0000 ( 53.15%) 0.7290* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0180 0.0000 0.0000 0.0000 14. (1.98409) BD ( 1) C 1- H 12 ( 59.85%) 0.7736* C 1 s( 27.28%)p 2.66( 72.64%)d 0.00( 0.08%) 0.0000 0.5221 0.0124 -0.0020 0.0000 0.0000 -0.7416 0.0107 -0.4199 0.0074 0.0000 0.0000 0.0205 -0.0199 -0.0026 ( 40.15%) 0.6337* H 12 s(100.00%) 1.0000 0.0019 15. (1.97958) BD ( 1) C 2- C 3 ( 49.70%) 0.7050* C 2 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0072 0.0002 0.0000 0.0000 0.7060 0.0351 0.3816 -0.0149 0.0000 0.0000 0.0172 -0.0177 0.0014 ( 50.30%) 0.7092* C 3 s( 35.85%)p 1.79( 64.09%)d 0.00( 0.06%) 0.0000 0.5987 -0.0070 0.0009 0.0000 0.0000 -0.6692 0.0001 -0.4381 -0.0333 0.0000 0.0000 0.0165 -0.0182 0.0003 16. (1.98579) BD ( 1) C 2- H 11 ( 59.80%) 0.7733* C 2 s( 29.15%)p 2.43( 70.77%)d 0.00( 0.08%) 0.0000 0.5398 0.0119 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.8412 0.0060 0.0000 0.0000 0.0000 -0.0020 0.0274 ( 40.20%) 0.6340* H 11 s(100.00%) 1.0000 0.0011 17. (1.98155) BD ( 1) C 3- C 4 ( 50.82%) 0.7129* C 3 s( 36.81%)p 1.72( 63.13%)d 0.00( 0.06%) 0.0000 0.6066 -0.0071 0.0011 0.0000 0.0000 0.0225 0.0284 0.7935 0.0179 0.0000 0.0000 -0.0010 -0.0044 0.0245 ( 49.18%) 0.7013* C 4 s( 37.04%)p 1.70( 62.90%)d 0.00( 0.06%) 0.0000 0.6083 -0.0195 -0.0027 0.0000 0.0000 0.0035 0.0272 -0.7921 -0.0268 0.0000 0.0000 0.0016 -0.0036 0.0251 18. (1.80249) BD ( 2) C 3- C 4 ( 46.85%) 0.6845* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0219 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0206 0.0000 0.0000 0.0000 ( 53.15%) 0.7290* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0157 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.0180 0.0000 0.0000 0.0000 19. (1.98409) BD ( 1) C 3- H 10 ( 59.85%) 0.7736* C 3 s( 27.28%)p 2.66( 72.64%)d 0.00( 0.08%) 0.0000 0.5221 0.0124 -0.0020 0.0000 0.0000 0.7416 -0.0107 -0.4199 0.0074 0.0000 0.0000 -0.0205 -0.0199 -0.0026 ( 40.15%) 0.6337* H 10 s(100.00%) 1.0000 0.0019 20. (1.98108) BD ( 1) C 4- C 5 ( 51.60%) 0.7183* C 4 s( 34.73%)p 1.88( 65.21%)d 0.00( 0.06%) 0.0000 0.5893 0.0059 -0.0024 0.0000 0.0000 -0.6707 0.0081 0.4488 0.0281 0.0000 0.0000 -0.0168 -0.0179 -0.0001 ( 48.40%) 0.6957* C 5 s( 34.11%)p 1.93( 65.83%)d 0.00( 0.06%) 0.0000 0.5839 0.0134 0.0018 0.0000 0.0000 0.7067 0.0151 -0.3976 0.0254 0.0000 0.0000 -0.0202 -0.0127 -0.0014 21. (1.98326) BD ( 1) C 4- H 9 ( 60.15%) 0.7755* C 4 s( 28.17%)p 2.55( 71.75%)d 0.00( 0.08%) 0.0000 0.5307 0.0063 0.0050 0.0000 0.0000 0.7410 -0.0061 0.4104 0.0028 0.0000 0.0000 0.0193 -0.0194 -0.0027 ( 39.85%) 0.6313* H 9 s(100.00%) 1.0000 0.0029 22. (1.98108) BD ( 1) C 5- C 6 ( 48.40%) 0.6957* C 5 s( 34.11%)p 1.93( 65.83%)d 0.00( 0.06%) 0.0000 0.5839 0.0134 0.0018 0.0000 0.0000 -0.7067 -0.0151 -0.3976 0.0254 0.0000 0.0000 0.0202 -0.0127 -0.0014 ( 51.60%) 0.7183* C 6 s( 34.73%)p 1.88( 65.21%)d 0.00( 0.06%) 0.0000 0.5893 0.0059 -0.0024 0.0000 0.0000 0.6707 -0.0081 0.4488 0.0281 0.0000 0.0000 0.0168 -0.0179 -0.0001 23. (1.99520) BD ( 1) C 5- O 8 ( 35.76%) 0.5980* C 5 s( 31.45%)p 2.18( 68.42%)d 0.00( 0.13%) 0.0000 0.5596 -0.0359 -0.0061 0.0000 0.0000 0.0000 0.0000 0.8246 0.0647 0.0000 0.0000 0.0000 0.0024 0.0362 ( 64.24%) 0.8015* O 8 s( 39.10%)p 1.55( 60.67%)d 0.01( 0.24%) 0.0000 0.6251 -0.0134 0.0014 0.0000 0.0000 0.0000 0.0000 -0.7788 -0.0128 0.0000 0.0000 0.0000 0.0022 0.0486 24. (1.98608) BD ( 2) C 5- O 8 ( 26.24%) 0.5122* C 5 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0510 0.0000 0.0000 0.0000 ( 73.76%) 0.8589* O 8 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0421 0.0000 0.0000 0.0000 25. (1.98326) BD ( 1) C 6- H 7 ( 60.15%) 0.7755* C 6 s( 28.17%)p 2.55( 71.75%)d 0.00( 0.08%) 0.0000 0.5307 0.0063 0.0050 0.0000 0.0000 -0.7410 0.0061 0.4104 0.0028 0.0000 0.0000 -0.0193 -0.0194 -0.0027 ( 39.85%) 0.6313* H 7 s(100.00%) 1.0000 0.0029 ---------------- non-Lewis ---------------------------------------------------- 26. (0.01563) BD*( 1) C 1- C 2 ( 49.70%) 0.7050* C 1 s( 35.85%)p 1.79( 64.09%)d 0.00( 0.06%) 0.0000 0.5987 -0.0070 0.0009 0.0000 0.0000 0.6692 -0.0001 -0.4381 -0.0333 0.0000 0.0000 -0.0165 -0.0182 0.0003 ( 50.30%) -0.7092* C 2 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 -0.0072 0.0002 0.0000 0.0000 -0.7060 -0.0351 0.3816 -0.0149 0.0000 0.0000 -0.0172 -0.0177 0.0014 27. (0.01476) BD*( 1) C 1- C 6 ( 49.18%) 0.7013* C 1 s( 36.81%)p 1.72( 63.13%)d 0.00( 0.06%) 0.0000 -0.6066 0.0071 -0.0011 0.0000 0.0000 0.0225 0.0284 -0.7935 -0.0179 0.0000 0.0000 -0.0010 0.0044 -0.0245 ( 50.82%) -0.7129* C 6 s( 37.04%)p 1.70( 62.90%)d 0.00( 0.06%) 0.0000 -0.6083 0.0195 0.0027 0.0000 0.0000 0.0035 0.0272 0.7921 0.0268 0.0000 0.0000 0.0016 0.0036 -0.0251 28. (0.35602) BD*( 2) C 1- C 6 ( 53.15%) 0.7290* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0219 0.0000 0.0000 0.0000 0.0000 0.0038 0.0206 0.0000 0.0000 0.0000 ( 46.85%) -0.6845* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0180 0.0000 0.0000 0.0000 29. (0.01534) BD*( 1) C 1- H 12 ( 40.15%) 0.6337* C 1 s( 27.28%)p 2.66( 72.64%)d 0.00( 0.08%) 0.0000 -0.5221 -0.0124 0.0020 0.0000 0.0000 0.7416 -0.0107 0.4199 -0.0074 0.0000 0.0000 -0.0205 0.0199 0.0026 ( 59.85%) -0.7736* H 12 s(100.00%) -1.0000 -0.0019 30. (0.01563) BD*( 1) C 2- C 3 ( 50.30%) 0.7092* C 2 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 -0.5948 0.0072 -0.0002 0.0000 0.0000 -0.7060 -0.0351 -0.3816 0.0149 0.0000 0.0000 -0.0172 0.0177 -0.0014 ( 49.70%) -0.7050* C 3 s( 35.85%)p 1.79( 64.09%)d 0.00( 0.06%) 0.0000 -0.5987 0.0070 -0.0009 0.0000 0.0000 0.6692 -0.0001 0.4381 0.0333 0.0000 0.0000 -0.0165 0.0182 -0.0003 31. (0.01266) BD*( 1) C 2- H 11 ( 40.20%) 0.6340* C 2 s( 29.15%)p 2.43( 70.77%)d 0.00( 0.08%) 0.0000 -0.5398 -0.0119 0.0004 0.0000 0.0000 0.0000 0.0000 0.8412 -0.0060 0.0000 0.0000 0.0000 0.0020 -0.0274 ( 59.80%) -0.7733* H 11 s(100.00%) -1.0000 -0.0011 32. (0.01476) BD*( 1) C 3- C 4 ( 49.18%) 0.7013* C 3 s( 36.81%)p 1.72( 63.13%)d 0.00( 0.06%) 0.0000 -0.6066 0.0071 -0.0011 0.0000 0.0000 -0.0225 -0.0284 -0.7935 -0.0179 0.0000 0.0000 0.0010 0.0044 -0.0245 ( 50.82%) -0.7129* C 4 s( 37.04%)p 1.70( 62.90%)d 0.00( 0.06%) 0.0000 -0.6083 0.0195 0.0027 0.0000 0.0000 -0.0035 -0.0272 0.7921 0.0268 0.0000 0.0000 -0.0016 0.0036 -0.0251 33. (0.35602) BD*( 2) C 3- C 4 ( 53.15%) 0.7290* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0219 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0206 0.0000 0.0000 0.0000 ( 46.85%) -0.6845* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0157 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.0180 0.0000 0.0000 0.0000 34. (0.01534) BD*( 1) C 3- H 10 ( 40.15%) 0.6337* C 3 s( 27.28%)p 2.66( 72.64%)d 0.00( 0.08%) 0.0000 -0.5221 -0.0124 0.0020 0.0000 0.0000 -0.7416 0.0107 0.4199 -0.0074 0.0000 0.0000 0.0205 0.0199 0.0026 ( 59.85%) -0.7736* H 10 s(100.00%) -1.0000 -0.0019 35. (0.05408) BD*( 1) C 4- C 5 ( 48.40%) 0.6957* C 4 s( 34.73%)p 1.88( 65.21%)d 0.00( 0.06%) 0.0000 -0.5893 -0.0059 0.0024 0.0000 0.0000 0.6707 -0.0081 -0.4488 -0.0281 0.0000 0.0000 0.0168 0.0179 0.0001 ( 51.60%) -0.7183* C 5 s( 34.11%)p 1.93( 65.83%)d 0.00( 0.06%) 0.0000 -0.5839 -0.0134 -0.0018 0.0000 0.0000 -0.7067 -0.0151 0.3976 -0.0254 0.0000 0.0000 0.0202 0.0127 0.0014 36. (0.01361) BD*( 1) C 4- H 9 ( 39.85%) 0.6313* C 4 s( 28.17%)p 2.55( 71.75%)d 0.00( 0.08%) 0.0000 -0.5307 -0.0063 -0.0050 0.0000 0.0000 -0.7410 0.0061 -0.4104 -0.0028 0.0000 0.0000 -0.0193 0.0194 0.0027 ( 60.15%) -0.7755* H 9 s(100.00%) -1.0000 -0.0029 37. (0.05408) BD*( 1) C 5- C 6 ( 51.60%) 0.7183* C 5 s( 34.11%)p 1.93( 65.83%)d 0.00( 0.06%) 0.0000 0.5839 0.0134 0.0018 0.0000 0.0000 -0.7067 -0.0151 -0.3976 0.0254 0.0000 0.0000 0.0202 -0.0127 -0.0014 ( 48.40%) -0.6957* C 6 s( 34.73%)p 1.88( 65.21%)d 0.00( 0.06%) 0.0000 0.5893 0.0059 -0.0024 0.0000 0.0000 0.6707 -0.0081 0.4488 0.0281 0.0000 0.0000 0.0168 -0.0179 -0.0001 38. (0.00998) BD*( 1) C 5- O 8 ( 64.24%) 0.8015* C 5 s( 31.45%)p 2.18( 68.42%)d 0.00( 0.13%) 0.0000 0.5596 -0.0359 -0.0061 0.0000 0.0000 0.0000 0.0000 0.8246 0.0647 0.0000 0.0000 0.0000 0.0024 0.0362 ( 35.76%) -0.5980* O 8 s( 39.10%)p 1.55( 60.67%)d 0.01( 0.24%) 0.0000 0.6251 -0.0134 0.0014 0.0000 0.0000 0.0000 0.0000 -0.7788 -0.0128 0.0000 0.0000 0.0000 0.0022 0.0486 39. (0.49766) BD*( 2) C 5- O 8 ( 73.76%) 0.8589* C 5 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0510 0.0000 0.0000 0.0000 ( 26.24%) -0.5122* O 8 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0421 0.0000 0.0000 0.0000 40. (0.01361) BD*( 1) C 6- H 7 ( 39.85%) 0.6313* C 6 s( 28.17%)p 2.55( 71.75%)d 0.00( 0.08%) 0.0000 -0.5307 -0.0063 -0.0050 0.0000 0.0000 0.7410 -0.0061 -0.4104 -0.0028 0.0000 0.0000 0.0193 0.0194 0.0027 ( 60.15%) -0.7755* H 7 s(100.00%) -1.0000 -0.0029 41. (0.00446) RY ( 1) C 1 s( 0.23%)p99.99( 92.32%)d32.02( 7.45%) 0.0000 -0.0112 0.0437 0.0171 0.0000 0.0000 -0.0261 -0.8184 -0.0125 -0.5026 0.0000 0.0000 -0.2310 0.0869 0.1166 42. (0.00233) RY ( 2) C 1 s( 0.54%)p99.99( 98.39%)d 1.96( 1.07%) 0.0000 0.0023 0.0737 0.0018 0.0000 0.0000 -0.0176 0.5193 0.0344 -0.8442 0.0000 0.0000 0.0626 0.0567 0.0593 43. (0.00121) RY ( 3) C 1 s( 0.00%)p 1.00( 10.10%)d 8.90( 89.90%) 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.3171 0.0000 0.0000 0.0000 0.0000 -0.4813 0.8169 0.0000 0.0000 0.0000 44. (0.00031) RY ( 4) C 1 s( 0.00%)p 1.00( 79.15%)d 0.26( 20.85%) 0.0000 0.0000 0.0000 0.0000 0.0101 0.8896 0.0000 0.0000 0.0000 0.0000 0.1471 0.4323 0.0000 0.0000 0.0000 45. (0.00019) RY ( 5) C 1 s( 78.57%)p 0.02( 1.24%)d 0.26( 20.19%) 0.0000 0.0016 0.8321 0.3056 0.0000 0.0000 0.0206 -0.0417 -0.0053 0.1010 0.0000 0.0000 0.3098 0.1717 0.2764 46. (0.00010) RY ( 6) C 1 s( 21.12%)p 0.02( 0.42%)d 3.72( 78.46%) 47. (0.00005) RY ( 7) C 1 s( 92.90%)p 0.01( 0.62%)d 0.07( 6.47%) 48. (0.00001) RY ( 8) C 1 s( 6.59%)p 1.02( 6.73%)d13.15( 86.68%) 49. (0.00001) RY ( 9) C 1 s( 0.10%)p 4.08( 0.42%)d99.99( 99.48%) 50. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 10.79%)d 8.27( 89.21%) 51. (0.00414) RY ( 1) C 2 s( 0.03%)p99.99( 92.50%)d99.99( 7.47%) 0.0000 0.0124 -0.0104 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0225 0.9615 0.0000 0.0000 0.0000 0.1175 0.2468 52. (0.00211) RY ( 2) C 2 s( 0.00%)p 1.00( 98.79%)d 0.01( 1.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0467 0.9928 0.0000 0.0000 0.0000 0.0000 -0.1101 0.0000 0.0000 53. (0.00174) RY ( 3) C 2 s( 0.00%)p 1.00( 94.92%)d 0.05( 5.08%) 0.0000 0.0000 0.0000 0.0000 0.0279 0.9739 0.0000 0.0000 0.0000 0.0000 0.0000 0.2253 0.0000 0.0000 0.0000 54. (0.00048) RY ( 4) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 55. (0.00010) RY ( 5) C 2 s( 0.00%)p 1.00( 1.27%)d77.58( 98.73%) 56. (0.00009) RY ( 6) C 2 s( 99.01%)p 0.00( 0.06%)d 0.01( 0.93%) 57. (0.00004) RY ( 7) C 2 s( 97.80%)p 0.00( 0.05%)d 0.02( 2.14%) 58. (0.00000) RY ( 8) C 2 s( 1.27%)p 5.38( 6.84%)d72.35( 91.89%) 59. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 5.09%)d18.66( 94.91%) 60. (0.00000) RY (10) C 2 s( 1.95%)p 0.32( 0.62%)d49.84( 97.43%) 61. (0.00446) RY ( 1) C 3 s( 0.23%)p99.99( 92.32%)d32.02( 7.45%) 0.0000 -0.0112 0.0437 0.0171 0.0000 0.0000 0.0261 0.8184 -0.0125 -0.5026 0.0000 0.0000 0.2310 0.0869 0.1166 62. (0.00233) RY ( 2) C 3 s( 0.54%)p99.99( 98.39%)d 1.96( 1.07%) 0.0000 0.0023 0.0737 0.0018 0.0000 0.0000 0.0176 -0.5193 0.0344 -0.8442 0.0000 0.0000 -0.0626 0.0567 0.0593 63. (0.00121) RY ( 3) C 3 s( 0.00%)p 1.00( 10.10%)d 8.90( 89.90%) 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.3171 0.0000 0.0000 0.0000 0.0000 0.4813 0.8169 0.0000 0.0000 0.0000 64. (0.00031) RY ( 4) C 3 s( 0.00%)p 1.00( 79.15%)d 0.26( 20.85%) 0.0000 0.0000 0.0000 0.0000 0.0101 0.8896 0.0000 0.0000 0.0000 0.0000 -0.1471 0.4323 0.0000 0.0000 0.0000 65. (0.00019) RY ( 5) C 3 s( 78.57%)p 0.02( 1.24%)d 0.26( 20.19%) 0.0000 0.0016 0.8321 0.3056 0.0000 0.0000 -0.0206 0.0417 -0.0053 0.1010 0.0000 0.0000 -0.3098 0.1717 0.2764 66. (0.00010) RY ( 6) C 3 s( 21.12%)p 0.02( 0.42%)d 3.72( 78.46%) 67. (0.00005) RY ( 7) C 3 s( 92.90%)p 0.01( 0.62%)d 0.07( 6.47%) 68. (0.00001) RY ( 8) C 3 s( 6.59%)p 1.02( 6.73%)d13.15( 86.68%) 69. (0.00001) RY ( 9) C 3 s( 0.10%)p 4.08( 0.42%)d99.99( 99.48%) 70. (0.00000) RY (10) C 3 s( 0.00%)p 1.00( 10.79%)d 8.27( 89.21%) 71. (0.00437) RY ( 1) C 4 s( 4.74%)p19.02( 90.12%)d 1.09( 5.14%) 0.0000 -0.0123 0.2161 -0.0228 0.0000 0.0000 0.0231 0.7411 -0.0089 0.5928 0.0000 0.0000 -0.2189 0.0513 0.0294 72. (0.00276) RY ( 2) C 4 s( 5.73%)p16.27( 93.25%)d 0.18( 1.02%) 0.0000 0.0113 0.2391 -0.0021 0.0000 0.0000 0.0035 -0.6268 -0.0435 0.7332 0.0000 0.0000 0.1009 0.0014 -0.0058 73. (0.00147) RY ( 3) C 4 s( 0.00%)p 1.00( 93.83%)d 0.07( 6.17%) 0.0000 0.0000 0.0000 0.0000 0.0111 0.9686 0.0000 0.0000 0.0000 0.0000 0.0454 -0.2441 0.0000 0.0000 0.0000 74. (0.00063) RY ( 4) C 4 s( 66.92%)p 0.10( 6.75%)d 0.39( 26.33%) 0.0000 0.0039 0.8156 -0.0627 0.0000 0.0000 -0.0087 0.0359 -0.0193 -0.2564 0.0000 0.0000 0.1217 -0.2513 -0.4305 75. (0.00038) RY ( 5) C 4 s( 0.00%)p 1.00( 5.40%)d17.53( 94.60%) 0.0000 0.0000 0.0000 0.0000 0.0149 0.2318 0.0000 0.0000 0.0000 0.0000 -0.5158 0.8246 0.0000 0.0000 0.0000 76. (0.00007) RY ( 6) C 4 s( 36.59%)p 0.04( 1.28%)d 1.70( 62.12%) 77. (0.00003) RY ( 7) C 4 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 78. (0.00002) RY ( 8) C 4 s( 76.09%)p 0.01( 0.75%)d 0.30( 23.16%) 79. (0.00001) RY ( 9) C 4 s( 6.57%)p 1.14( 7.46%)d13.08( 85.96%) 80. (0.00000) RY (10) C 4 s( 3.41%)p 0.16( 0.53%)d28.18( 96.06%) 81. (0.01494) RY ( 1) C 5 s( 8.78%)p10.30( 90.39%)d 0.10( 0.84%) 0.0000 0.0627 0.2845 -0.0536 0.0000 0.0000 0.0000 0.0000 0.0399 -0.9499 0.0000 0.0000 0.0000 0.0212 0.0890 82. (0.00760) RY ( 2) C 5 s( 0.00%)p 1.00( 79.33%)d 0.26( 20.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0319 0.8901 0.0000 0.0000 0.0000 0.0000 -0.4546 0.0000 0.0000 83. (0.00489) RY ( 3) C 5 s( 0.00%)p 1.00( 11.94%)d 7.38( 88.06%) 0.0000 0.0000 0.0000 0.0000 -0.0643 -0.3395 0.0000 0.0000 0.0000 0.0000 0.0000 0.9384 0.0000 0.0000 0.0000 84. (0.00161) RY ( 4) C 5 s( 0.00%)p 1.00( 20.75%)d 3.82( 79.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0157 0.4552 0.0000 0.0000 0.0000 0.0000 0.8902 0.0000 0.0000 85. (0.00114) RY ( 5) C 5 s( 71.92%)p 0.06( 4.55%)d 0.33( 23.53%) 0.0000 -0.0047 0.8478 0.0225 0.0000 0.0000 0.0000 0.0000 0.0436 0.2087 0.0000 0.0000 0.0000 -0.2181 -0.4333 86. (0.00035) RY ( 6) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 87. (0.00009) RY ( 7) C 5 s( 85.30%)p 0.00( 0.01%)d 0.17( 14.69%) 88. (0.00007) RY ( 8) C 5 s( 0.00%)p 1.00( 88.32%)d 0.13( 11.68%) 89. (0.00002) RY ( 9) C 5 s( 23.11%)p 0.21( 4.75%)d 3.12( 72.14%) 90. (0.00000) RY (10) C 5 s( 11.21%)p 0.01( 0.15%)d 7.91( 88.64%) 91. (0.00437) RY ( 1) C 6 s( 4.74%)p19.02( 90.12%)d 1.09( 5.14%) 0.0000 -0.0123 0.2161 -0.0228 0.0000 0.0000 -0.0231 -0.7411 -0.0089 0.5928 0.0000 0.0000 0.2189 0.0513 0.0294 92. (0.00276) RY ( 2) C 6 s( 5.73%)p16.27( 93.25%)d 0.18( 1.02%) 0.0000 0.0113 0.2391 -0.0021 0.0000 0.0000 -0.0035 0.6268 -0.0435 0.7332 0.0000 0.0000 -0.1009 0.0014 -0.0058 93. (0.00147) RY ( 3) C 6 s( 0.00%)p 1.00( 93.83%)d 0.07( 6.17%) 0.0000 0.0000 0.0000 0.0000 0.0111 0.9686 0.0000 0.0000 0.0000 0.0000 -0.0454 -0.2441 0.0000 0.0000 0.0000 94. (0.00063) RY ( 4) C 6 s( 66.92%)p 0.10( 6.75%)d 0.39( 26.33%) 0.0000 0.0039 0.8156 -0.0627 0.0000 0.0000 0.0087 -0.0359 -0.0193 -0.2564 0.0000 0.0000 -0.1217 -0.2513 -0.4305 95. (0.00038) RY ( 5) C 6 s( 0.00%)p 1.00( 5.40%)d17.53( 94.60%) 0.0000 0.0000 0.0000 0.0000 0.0149 0.2318 0.0000 0.0000 0.0000 0.0000 0.5158 0.8246 0.0000 0.0000 0.0000 96. (0.00007) RY ( 6) C 6 s( 36.59%)p 0.04( 1.28%)d 1.70( 62.12%) 97. (0.00003) RY ( 7) C 6 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 98. (0.00002) RY ( 8) C 6 s( 76.09%)p 0.01( 0.75%)d 0.30( 23.16%) 99. (0.00001) RY ( 9) C 6 s( 6.57%)p 1.14( 7.46%)d13.08( 85.96%) 100. (0.00000) RY (10) C 6 s( 3.41%)p 0.16( 0.53%)d28.18( 96.06%) 101. (0.00248) RY ( 1) H 7 s(100.00%) -0.0029 1.0000 102. (0.00174) RY ( 1) O 8 s( 0.00%)p 1.00( 98.26%)d 0.02( 1.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.9913 0.0000 0.0000 0.0000 0.0000 -0.1319 0.0000 0.0000 103. (0.00122) RY ( 2) O 8 s( 0.00%)p 1.00( 96.62%)d 0.03( 3.38%) 0.0000 0.0000 0.0000 0.0000 -0.0180 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1838 0.0000 0.0000 0.0000 104. (0.00013) RY ( 3) O 8 s( 60.91%)p 0.51( 30.88%)d 0.13( 8.21%) 0.0000 0.0123 0.7410 0.2447 0.0000 0.0000 0.0000 0.0000 -0.0295 0.5549 0.0000 0.0000 0.0000 -0.0126 -0.2862 105. (0.00007) RY ( 4) O 8 s( 56.72%)p 0.71( 40.54%)d 0.05( 2.74%) 106. (0.00002) RY ( 5) O 8 s( 0.00%)p 1.00( 1.86%)d52.63( 98.14%) 107. (0.00001) RY ( 6) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 108. (0.00001) RY ( 7) O 8 s( 38.09%)p 0.31( 11.73%)d 1.32( 50.18%) 109. (0.00000) RY ( 8) O 8 s( 0.00%)p 1.00( 3.56%)d27.13( 96.44%) 110. (0.00000) RY ( 9) O 8 s( 21.16%)p 0.32( 6.72%)d 3.41( 72.11%) 111. (0.00000) RY (10) O 8 s( 23.14%)p 0.45( 10.37%)d 2.87( 66.49%) 112. (0.00248) RY ( 1) H 9 s(100.00%) -0.0029 1.0000 113. (0.00150) RY ( 1) H 10 s(100.00%) -0.0019 1.0000 114. (0.00109) RY ( 1) H 11 s(100.00%) -0.0011 1.0000 115. (0.00150) RY ( 1) H 12 s(100.00%) -0.0019 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) C 2 -- -- 89.7 180.0 -- -- -- -- 9. LP ( 1) O 8 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2) O 8 -- -- 90.4 90.0 -- -- -- -- 11. BD ( 1) C 1- C 2 121.2 90.0 123.4 90.0 2.1 61.4 270.0 2.7 12. BD ( 1) C 1- C 6 0.5 270.0 1.9 270.0 1.4 179.2 270.0 1.3 13. BD ( 2) C 1- C 6 0.5 270.0 89.2 180.0 89.2 90.7 179.9 89.3 15. BD ( 1) C 2- C 3 58.8 90.0 61.4 90.0 2.7 123.4 270.0 2.1 17. BD ( 1) C 3- C 4 0.5 90.0 1.9 90.0 1.4 179.2 90.0 1.3 18. BD ( 2) C 3- C 4 0.5 90.0 89.2 180.0 89.2 90.7 180.1 89.3 20. BD ( 1) C 4- C 5 56.7 270.0 -- -- -- 119.3 90.0 4.1 22. BD ( 1) C 5- C 6 123.3 270.0 119.3 270.0 4.1 -- -- -- 24. BD ( 2) C 5- O 8 0.0 0.0 87.8 180.0 87.8 90.5 180.0 89.5 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. C 6:- C 1-: C 2 57.5/42.5 3.3422 13 8 15 16 8 2. C 4:- C 3-: C 2 57.5/42.5 3.3422 18 8 25 26 8 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) C 2 28. BD*( 2) C 1- C 6 95.40 0.15 0.107 8. LP ( 1) C 2 33. BD*( 2) C 3- C 4 95.40 0.15 0.107 8. LP ( 1) C 2 43. RY ( 3) C 1 2.33 1.92 0.060 8. LP ( 1) C 2 44. RY ( 4) C 1 1.17 0.95 0.030 8. LP ( 1) C 2 53. RY ( 3) C 2 4.85 0.77 0.054 8. LP ( 1) C 2 63. RY ( 3) C 3 2.33 1.92 0.060 8. LP ( 1) C 2 64. RY ( 4) C 3 1.17 0.95 0.030 9. LP ( 1) O 8 35. BD*( 1) C 4- C 5 1.83 1.02 0.039 9. LP ( 1) O 8 37. BD*( 1) C 5- C 6 1.83 1.02 0.039 9. LP ( 1) O 8 81. RY ( 1) C 5 10.44 1.38 0.107 9. LP ( 1) O 8 105. RY ( 4) O 8 0.74 2.42 0.038 10. LP ( 2) O 8 35. BD*( 1) C 4- C 5 17.44 0.71 0.100 10. LP ( 2) O 8 37. BD*( 1) C 5- C 6 17.44 0.71 0.100 10. LP ( 2) O 8 82. RY ( 2) C 5 1.57 1.42 0.042 10. LP ( 2) O 8 84. RY ( 4) C 5 1.77 2.43 0.059 11. BD ( 1) C 1- C 2 27. BD*( 1) C 1- C 6 2.04 1.18 0.044 11. BD ( 1) C 1- C 2 29. BD*( 1) C 1- H 12 0.90 1.01 0.027 11. BD ( 1) C 1- C 2 30. BD*( 1) C 2- C 3 1.75 1.15 0.040 11. BD ( 1) C 1- C 2 31. BD*( 1) C 2- H 11 1.09 1.02 0.030 11. BD ( 1) C 1- C 2 34. BD*( 1) C 3- H 10 2.19 1.01 0.042 11. BD ( 1) C 1- C 2 40. BD*( 1) C 6- H 7 1.95 1.04 0.040 11. BD ( 1) C 1- C 2 61. RY ( 1) C 3 1.01 1.83 0.038 11. BD ( 1) C 1- C 2 62. RY ( 2) C 3 0.76 1.28 0.028 11. BD ( 1) C 1- C 2 91. RY ( 1) C 6 0.73 1.83 0.033 11. BD ( 1) C 1- C 2 92. RY ( 2) C 6 1.30 1.34 0.037 11. BD ( 1) C 1- C 2 114. RY ( 1) H 11 0.61 1.12 0.023 11. BD ( 1) C 1- C 2 115. RY ( 1) H 12 0.64 1.13 0.024 12. BD ( 1) C 1- C 6 26. BD*( 1) C 1- C 2 2.13 1.15 0.044 12. BD ( 1) C 1- C 6 29. BD*( 1) C 1- H 12 1.05 1.02 0.029 12. BD ( 1) C 1- C 6 31. BD*( 1) C 2- H 11 2.05 1.02 0.041 12. BD ( 1) C 1- C 6 37. BD*( 1) C 5- C 6 1.21 1.11 0.033 12. BD ( 1) C 1- C 6 38. BD*( 1) C 5- O 8 1.93 1.17 0.042 12. BD ( 1) C 1- C 6 40. BD*( 1) C 6- H 7 1.13 1.04 0.031 12. BD ( 1) C 1- C 6 51. RY ( 1) C 2 0.81 1.83 0.034 12. BD ( 1) C 1- C 6 52. RY ( 2) C 2 0.78 1.27 0.028 12. BD ( 1) C 1- C 6 82. RY ( 2) C 5 0.87 1.81 0.035 12. BD ( 1) C 1- C 6 101. RY ( 1) H 7 0.60 1.17 0.024 12. BD ( 1) C 1- C 6 115. RY ( 1) H 12 0.66 1.13 0.024 13. BD ( 2) C 1- C 6 28. BD*( 2) C 1- C 6 0.86 0.28 0.014 13. BD ( 2) C 1- C 6 39. BD*( 2) C 5- O 8 25.72 0.29 0.077 13. BD ( 2) C 1- C 6 53. RY ( 3) C 2 1.57 0.90 0.033 14. BD ( 1) C 1- H 12 30. BD*( 1) C 2- C 3 2.83 1.07 0.049 14. BD ( 1) C 1- H 12 37. BD*( 1) C 5- C 6 3.36 1.02 0.052 14. BD ( 1) C 1- H 12 51. RY ( 1) C 2 0.86 1.74 0.035 14. BD ( 1) C 1- H 12 91. RY ( 1) C 6 0.97 1.76 0.037 15. BD ( 1) C 2- C 3 26. BD*( 1) C 1- C 2 1.75 1.15 0.040 15. BD ( 1) C 2- C 3 29. BD*( 1) C 1- H 12 2.19 1.01 0.042 15. BD ( 1) C 2- C 3 31. BD*( 1) C 2- H 11 1.09 1.02 0.030 15. BD ( 1) C 2- C 3 32. BD*( 1) C 3- C 4 2.04 1.18 0.044 15. BD ( 1) C 2- C 3 34. BD*( 1) C 3- H 10 0.90 1.01 0.027 15. BD ( 1) C 2- C 3 36. BD*( 1) C 4- H 9 1.95 1.04 0.040 15. BD ( 1) C 2- C 3 41. RY ( 1) C 1 1.01 1.83 0.038 15. BD ( 1) C 2- C 3 42. RY ( 2) C 1 0.76 1.28 0.028 15. BD ( 1) C 2- C 3 71. RY ( 1) C 4 0.73 1.83 0.033 15. BD ( 1) C 2- C 3 72. RY ( 2) C 4 1.30 1.34 0.037 15. BD ( 1) C 2- C 3 113. RY ( 1) H 10 0.64 1.13 0.024 15. BD ( 1) C 2- C 3 114. RY ( 1) H 11 0.61 1.12 0.023 16. BD ( 1) C 2- H 11 27. BD*( 1) C 1- C 6 2.71 1.10 0.049 16. BD ( 1) C 2- H 11 32. BD*( 1) C 3- C 4 2.71 1.10 0.049 16. BD ( 1) C 2- H 11 41. RY ( 1) C 1 0.93 1.75 0.036 16. BD ( 1) C 2- H 11 61. RY ( 1) C 3 0.93 1.75 0.036 17. BD ( 1) C 3- C 4 30. BD*( 1) C 2- C 3 2.13 1.15 0.044 17. BD ( 1) C 3- C 4 31. BD*( 1) C 2- H 11 2.05 1.02 0.041 17. BD ( 1) C 3- C 4 34. BD*( 1) C 3- H 10 1.05 1.02 0.029 17. BD ( 1) C 3- C 4 35. BD*( 1) C 4- C 5 1.21 1.11 0.033 17. BD ( 1) C 3- C 4 36. BD*( 1) C 4- H 9 1.13 1.04 0.031 17. BD ( 1) C 3- C 4 38. BD*( 1) C 5- O 8 1.93 1.17 0.042 17. BD ( 1) C 3- C 4 51. RY ( 1) C 2 0.81 1.83 0.034 17. BD ( 1) C 3- C 4 52. RY ( 2) C 2 0.78 1.27 0.028 17. BD ( 1) C 3- C 4 82. RY ( 2) C 5 0.87 1.81 0.035 17. BD ( 1) C 3- C 4 112. RY ( 1) H 9 0.60 1.17 0.024 17. BD ( 1) C 3- C 4 113. RY ( 1) H 10 0.66 1.13 0.024 18. BD ( 2) C 3- C 4 33. BD*( 2) C 3- C 4 0.86 0.28 0.014 18. BD ( 2) C 3- C 4 39. BD*( 2) C 5- O 8 25.72 0.29 0.077 18. BD ( 2) C 3- C 4 53. RY ( 3) C 2 1.57 0.90 0.033 19. BD ( 1) C 3- H 10 26. BD*( 1) C 1- C 2 2.83 1.07 0.049 19. BD ( 1) C 3- H 10 35. BD*( 1) C 4- C 5 3.36 1.02 0.052 19. BD ( 1) C 3- H 10 51. RY ( 1) C 2 0.86 1.74 0.035 19. BD ( 1) C 3- H 10 71. RY ( 1) C 4 0.97 1.76 0.037 20. BD ( 1) C 4- C 5 32. BD*( 1) C 3- C 4 1.48 1.15 0.037 20. BD ( 1) C 4- C 5 34. BD*( 1) C 3- H 10 2.26 0.98 0.042 20. BD ( 1) C 4- C 5 36. BD*( 1) C 4- H 9 0.64 1.01 0.023 20. BD ( 1) C 4- C 5 37. BD*( 1) C 5- C 6 0.64 1.07 0.023 20. BD ( 1) C 4- C 5 40. BD*( 1) C 6- H 7 2.01 1.01 0.040 20. BD ( 1) C 4- C 5 61. RY ( 1) C 3 0.78 1.80 0.033 20. BD ( 1) C 4- C 5 62. RY ( 2) C 3 1.00 1.25 0.032 20. BD ( 1) C 4- C 5 91. RY ( 1) C 6 1.01 1.81 0.038 20. BD ( 1) C 4- C 5 102. RY ( 1) O 8 0.66 1.70 0.030 21. BD ( 1) C 4- H 9 30. BD*( 1) C 2- C 3 3.56 1.05 0.054 21. BD ( 1) C 4- H 9 37. BD*( 1) C 5- C 6 2.73 1.00 0.047 21. BD ( 1) C 4- H 9 38. BD*( 1) C 5- O 8 0.60 1.06 0.023 21. BD ( 1) C 4- H 9 61. RY ( 1) C 3 0.84 1.73 0.034 21. BD ( 1) C 4- H 9 81. RY ( 1) C 5 0.72 1.35 0.028 22. BD ( 1) C 5- C 6 27. BD*( 1) C 1- C 6 1.48 1.15 0.037 22. BD ( 1) C 5- C 6 29. BD*( 1) C 1- H 12 2.26 0.98 0.042 22. BD ( 1) C 5- C 6 35. BD*( 1) C 4- C 5 0.64 1.07 0.023 22. BD ( 1) C 5- C 6 36. BD*( 1) C 4- H 9 2.01 1.01 0.040 22. BD ( 1) C 5- C 6 40. BD*( 1) C 6- H 7 0.64 1.01 0.023 22. BD ( 1) C 5- C 6 41. RY ( 1) C 1 0.78 1.80 0.033 22. BD ( 1) C 5- C 6 42. RY ( 2) C 1 1.00 1.25 0.032 22. BD ( 1) C 5- C 6 71. RY ( 1) C 4 1.01 1.81 0.038 22. BD ( 1) C 5- C 6 102. RY ( 1) O 8 0.66 1.70 0.030 23. BD ( 1) C 5- O 8 27. BD*( 1) C 1- C 6 0.82 1.39 0.030 23. BD ( 1) C 5- O 8 32. BD*( 1) C 3- C 4 0.82 1.39 0.030 23. BD ( 1) C 5- O 8 35. BD*( 1) C 4- C 5 0.83 1.31 0.029 23. BD ( 1) C 5- O 8 37. BD*( 1) C 5- C 6 0.83 1.31 0.029 24. BD ( 2) C 5- O 8 28. BD*( 2) C 1- C 6 5.66 0.33 0.039 24. BD ( 2) C 5- O 8 33. BD*( 2) C 3- C 4 5.66 0.33 0.039 24. BD ( 2) C 5- O 8 39. BD*( 2) C 5- O 8 2.54 0.34 0.026 25. BD ( 1) C 6- H 7 26. BD*( 1) C 1- C 2 3.56 1.05 0.054 25. BD ( 1) C 6- H 7 35. BD*( 1) C 4- C 5 2.73 1.00 0.047 25. BD ( 1) C 6- H 7 38. BD*( 1) C 5- O 8 0.60 1.06 0.023 25. BD ( 1) C 6- H 7 41. RY ( 1) C 1 0.84 1.73 0.034 25. BD ( 1) C 6- H 7 81. RY ( 1) C 5 0.72 1.35 0.028 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H5O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.00472 2. CR ( 1) C 2 2.00000 -9.98942 3. CR ( 1) C 3 2.00000 -10.00472 4. CR ( 1) C 4 2.00000 -9.97703 5. CR ( 1) C 5 2.00000 -10.02686 6. CR ( 1) C 6 2.00000 -9.97703 7. CR ( 1) O 8 2.00000 -18.86306 8. LP ( 1) C 2 1.18368 0.07835 28(v),33(v),53(g),43(v) 63(v),44(v),64(v) 9. LP ( 1) O 8 1.97838 -0.30863 81(v),35(v),37(v),105(g) 10. LP ( 2) O 8 1.89917 0.00085 35(v),37(v),84(v),82(v) 11. BD ( 1) C 1- C 2 1.97958 -0.38299 34(v),27(g),40(v),30(g) 92(v),31(g),61(v),29(g) 62(v),91(v),115(v),114(v) 12. BD ( 1) C 1- C 6 1.98155 -0.38973 26(g),31(v),38(v),37(g) 40(g),29(g),82(v),51(v) 52(v),115(v),101(v) 13. BD ( 2) C 1- C 6 1.80249 -0.05521 39(v),53(v),28(g) 14. BD ( 1) C 1- H 12 1.98409 -0.30466 37(v),30(v),91(v),51(v) 15. BD ( 1) C 2- C 3 1.97958 -0.38299 29(v),32(g),36(v),26(g) 72(v),31(g),41(v),34(g) 42(v),71(v),113(v),114(v) 16. BD ( 1) C 2- H 11 1.98579 -0.30485 27(v),32(v),41(v),61(v) 17. BD ( 1) C 3- C 4 1.98155 -0.38973 30(g),31(v),38(v),35(g) 36(g),34(g),82(v),51(v) 52(v),113(v),112(v) 18. BD ( 2) C 3- C 4 1.80249 -0.05521 39(v),53(v),33(g) 19. BD ( 1) C 3- H 10 1.98409 -0.30466 35(v),26(v),71(v),51(v) 20. BD ( 1) C 4- C 5 1.98108 -0.35496 34(v),40(v),32(g),91(v) 62(v),61(v),102(v),36(g) 37(g) 21. BD ( 1) C 4- H 9 1.98326 -0.28245 30(v),37(v),61(v),81(v) 38(v) 22. BD ( 1) C 5- C 6 1.98108 -0.35496 29(v),36(v),27(g),71(v) 42(v),41(v),102(v),40(g) 35(g) 23. BD ( 1) C 5- O 8 1.99520 -0.59747 35(g),37(g),27(v),32(v) 24. BD ( 2) C 5- O 8 1.98608 -0.10332 28(v),33(v),39(g) 25. BD ( 1) C 6- H 7 1.98326 -0.28245 26(v),35(v),41(v),81(v) 38(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.01563 0.76357 27. BD*( 1) C 1- C 6 0.01476 0.79672 28. BD*( 2) C 1- C 6 0.35602 0.22944 29. BD*( 1) C 1- H 12 0.01534 0.62586 30. BD*( 1) C 2- C 3 0.01563 0.76357 31. BD*( 1) C 2- H 11 0.01266 0.63343 32. BD*( 1) C 3- C 4 0.01476 0.79672 33. BD*( 2) C 3- C 4 0.35602 0.22944 34. BD*( 1) C 3- H 10 0.01534 0.62586 35. BD*( 1) C 4- C 5 0.05408 0.71578 36. BD*( 1) C 4- H 9 0.01361 0.65260 37. BD*( 1) C 5- C 6 0.05408 0.71578 38. BD*( 1) C 5- O 8 0.00998 0.77724 39. BD*( 2) C 5- O 8 0.49766 0.23738 40. BD*( 1) C 6- H 7 0.01361 0.65260 41. RY ( 1) C 1 0.00446 1.44895 42. RY ( 2) C 1 0.00233 0.89220 43. RY ( 3) C 1 0.00121 2.00274 44. RY ( 4) C 1 0.00031 1.03160 45. RY ( 5) C 1 0.00019 1.47374 46. RY ( 6) C 1 0.00010 2.27314 47. RY ( 7) C 1 0.00005 4.24879 48. RY ( 8) C 1 0.00001 2.58384 49. RY ( 9) C 1 0.00001 2.38320 50. RY (10) C 1 0.00000 1.88487 51. RY ( 1) C 2 0.00414 1.43581 52. RY ( 2) C 2 0.00211 0.87535 53. RY ( 3) C 2 0.00174 0.84340 54. RY ( 4) C 2 0.00048 2.13598 55. RY ( 5) C 2 0.00010 2.54900 56. RY ( 6) C 2 0.00009 1.25742 57. RY ( 7) C 2 0.00004 4.31070 58. RY ( 8) C 2 0.00000 2.37367 59. RY ( 9) C 2 0.00000 1.96306 60. RY (10) C 2 0.00000 2.51335 61. RY ( 1) C 3 0.00446 1.44895 62. RY ( 2) C 3 0.00233 0.89220 63. RY ( 3) C 3 0.00121 2.00274 64. RY ( 4) C 3 0.00031 1.03160 65. RY ( 5) C 3 0.00019 1.47374 66. RY ( 6) C 3 0.00010 2.27314 67. RY ( 7) C 3 0.00005 4.24879 68. RY ( 8) C 3 0.00001 2.58384 69. RY ( 9) C 3 0.00001 2.38320 70. RY (10) C 3 0.00000 1.88487 71. RY ( 1) C 4 0.00437 1.45120 72. RY ( 2) C 4 0.00276 0.95744 73. RY ( 3) C 4 0.00147 0.89957 74. RY ( 4) C 4 0.00063 1.60194 75. RY ( 5) C 4 0.00038 2.07199 76. RY ( 6) C 4 0.00007 2.93780 77. RY ( 7) C 4 0.00003 1.99575 78. RY ( 8) C 4 0.00002 3.78147 79. RY ( 9) C 4 0.00001 2.21791 80. RY (10) C 4 0.00000 2.56552 81. RY ( 1) C 5 0.01494 1.07147 82. RY ( 2) C 5 0.00760 1.42368 83. RY ( 3) C 5 0.00489 2.11419 84. RY ( 4) C 5 0.00161 2.43413 85. RY ( 5) C 5 0.00114 1.87784 86. RY ( 6) C 5 0.00035 2.11783 87. RY ( 7) C 5 0.00009 3.38915 88. RY ( 8) C 5 0.00007 1.02750 89. RY ( 9) C 5 0.00002 2.90773 90. RY (10) C 5 0.00000 2.58228 91. RY ( 1) C 6 0.00437 1.45120 92. RY ( 2) C 6 0.00276 0.95744 93. RY ( 3) C 6 0.00147 0.89957 94. RY ( 4) C 6 0.00063 1.60194 95. RY ( 5) C 6 0.00038 2.07199 96. RY ( 6) C 6 0.00007 2.93780 97. RY ( 7) C 6 0.00003 1.99575 98. RY ( 8) C 6 0.00002 3.78147 99. RY ( 9) C 6 0.00001 2.21791 100. RY (10) C 6 0.00000 2.56552 101. RY ( 1) H 7 0.00248 0.77590 102. RY ( 1) O 8 0.00174 1.34552 103. RY ( 2) O 8 0.00122 1.25125 104. RY ( 3) O 8 0.00013 2.88583 105. RY ( 4) O 8 0.00007 2.11607 106. RY ( 5) O 8 0.00002 2.48180 107. RY ( 6) O 8 0.00001 2.07907 108. RY ( 7) O 8 0.00001 2.23139 109. RY ( 8) O 8 0.00000 2.26737 110. RY ( 9) O 8 0.00000 2.09369 111. RY (10) O 8 0.00000 3.17897 112. RY ( 1) H 9 0.00248 0.77590 113. RY ( 1) H 10 0.00150 0.74410 114. RY ( 1) H 11 0.00109 0.73725 115. RY ( 1) H 12 0.00150 0.74410 ------------------------------- Total Lewis 48.45237 ( 96.9047%) Valence non-Lewis 1.45918 ( 2.9184%) Rydberg non-Lewis 0.08845 ( 0.1769%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 2 1 8 2 END BOND S 1 2 D 1 6 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 S 5 6 D 5 8 S 6 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1972059 words of 99948026 available 99 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 162 bonding pattern(s); 6 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.32 kcal/mol for reference 2 Delocalization list threshold set to 1.32 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Delocalization list threshold set to 1.00 kcal/mol for reference 5 Delocalization list threshold set to 2.84 kcal/mol for reference 6 Reference 1: rho*=1.54763, f(w)=0.88696 converged after 18 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 2: rho*=1.67300, f(w)=0.92456 converged after 52 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 3: rho*=1.67300, f(w)=0.92456 converged after 52 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 4: rho*=1.66648, f(w)=0.97364 converged after 93 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 5: rho*=1.66648, f(w)=0.97364 converged after 93 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 6: rho*=1.93804, f(w)=0.90631 converged after 25 iterations Warning: reference structure has lower weight than 5 of the secondaries Multi-ref( 6): D(W)=0.05132, F(W)=0.08149 converged after 206 iterations Delocalization list threshold set to 27.80 kcal/mol for reference 7 Delocalization list threshold set to 27.80 kcal/mol for reference 8 Delocalization list threshold set to 1.00 kcal/mol for reference 9 Delocalization list threshold set to 1.00 kcal/mol for reference 10 Delocalization list threshold set to 1.33 kcal/mol for reference 11 Delocalization list threshold set to 1.33 kcal/mol for reference 12 Reference 7: rho*=2.35052, f(w)=0.84839 converged after 106 iterations low weight, neglected in multi-reference treatment Reference 8: rho*=2.35052, f(w)=0.84838 converged after 102 iterations low weight, neglected in multi-reference treatment Reference 9: rho*=2.43508, f(w)=0.89193 converged after 108 iterations low weight, neglected in multi-reference treatment Reference 10: rho*=2.43508, f(w)=0.89192 converged after 106 iterations low weight, neglected in multi-reference treatment Reference 11: rho*=2.34401, f(w)=0.90685 converged after 110 iterations low weight, neglected in multi-reference treatment Reference 12: rho*=2.34401, f(w)=0.90692 converged after 108 iterations low weight, neglected in multi-reference treatment 6 reference structures have low weight (<35.0% of 6.2%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.08939 1.54763 0.10502 0.88696 0.88858 0.88858 2 0.22473 1.67300 0.11433 0.92456 0.92665 0.92665 3 0.22473 1.67300 0.11433 0.92456 0.92665 0.92665 4 0.23057 1.66648 0.09887 0.97364 0.98304 0.98304 5 0.23057 1.66648 0.09887 0.97364 0.98304 0.98304 6 0.00000 1.93804 0.13109 0.90631 0.90753 0.90753 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 8. O 0 0 0 0 1 0 0 3 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 1 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 11.32 2* 11.32 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*(3) 11.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- O 8, C 6, ( O 8) 4*(3) 11.11 ( C 4- C 5), C 5- O 8, C 4, ( O 8) 5* 10.20 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- O 8, C 2, ( O 8) 6* 7.59 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 7 3.23 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 4- C 5), C 5- O 8, C 4, C 6, ( O 8) 8 3.23 ( C 1- C 6), ( C 4- C 5), C 5- O 8, C 4, C 6, ( O 8) 9 3.13 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 10 3.13 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 11 2.68 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 12 2.68 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 13 1.77 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 4- C 5), C 5- O 8, C 3, C 4, ( O 8) 14 1.77 ( C 1- C 6), ( C 4- C 5), C 5- O 8, C 1, C 6, ( O 8) 15 1.06 ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 2 16 1.06 ( C 2- C 3), C 2 17 (2) 0.66 ( C 5- C 6), C 5- O 8, C 6, ( O 8) 18 (2) 0.66 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 5- C 6, C 5- O 8, C 4, ( O 8) 19 0.63 ( C 4- C 5), ( C 4- C 5), C 5- O 8, C 5- O 8, C 4, C 4, ( O 8), ( O 8) 20 0.63 ( C 4- C 5), ( C 5- C 6), C 5- O 8, C 5- O 8, C 4, C 6, ( O 8), ( O 8) 21 0.63 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 5- O 8, C 5- O 8, C 4, C 6, ( O 8), ( O 8) 22 0.63 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- O 8, C 5- O 8, C 6, C 6, ( O 8), ( O 8) 23 0.45 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1, C 4, ( O 8) 24 0.45 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3, C 6, ( O 8) 25 0.25 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 26 0.24 ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- O 8, C 5- O 8, C 2, C 4, ( O 8), ( O 8) 27 0.24 ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 5- C 6), C 5- O 8, C 5- O 8, C 2, C 6, ( O 8), ( O 8) 28 0.17 C 1- C 2, ( C 1- C 6), ( C 2- H 11), ( C 4- C 5), C 5- O 8, C 4, C 6, ( O 8) 29 0.13 ( C 2- C 3), C 3- C 4, ( C 4- H 9), C 2 30 0.13 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 31 0.13 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- C 6, C 2 32 0.13 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 33 0.12 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 34 0.12 ( C 1- C 2), C 2- C 3, ( C 3- H 10), C 1 35 0.12 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 12), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 36 0.12 ( C 1- C 6), C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5- C 6, C 1 37 0.11 ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- O 8, C 2, C 4, ( O 8) 38 0.11 ( C 1- C 2), C 1- C 6, ( C 4- C 5), C 5- O 8, ( C 6- H 7), C 2, C 4, ( O 8) 39 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- O 8, C 2, C 6, ( O 8) 40 0.11 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- O 8, ( C 6- H 7), C 2, C 6, ( O 8) 41 0.10 C 1- C 2, ( C 1- H 12), ( C 2- C 3), ( C 4- C 5), C 5- O 8, C 3, C 4, ( O 8) 42 0.10 ( C 1- C 2), C 2- C 3, ( C 3- H 10), ( C 4- C 5), C 5- O 8, C 1, C 4, ( O 8) 43 0.10 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 12), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- O 8, C 3, C 6, ( O 8) 44 0.10 ( C 1- C 6), C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5- O 8, C 1, C 6, ( O 8) 45-206 6.12 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0641 1.3870 0.0000 0.0000 0.0000 1.4812 0.0000 0.0000 0.0000 c --- 1.2440 0.0000 0.0000 0.0000 1.3648 0.0000 0.0000 0.0000 i --- 0.1430 0.0000 0.0000 0.0000 0.1164 0.0000 0.0000 0.0000 2. C t 1.3870 0.2252 1.3870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.2440 --- 1.2440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1430 --- 0.1430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.3870 0.0641 1.4812 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2440 --- 1.3648 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1430 --- 0.1164 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4812 0.2861 1.1861 0.0000 0.0000 0.0000 0.9869 c 0.0000 0.0000 1.3648 --- 1.0379 0.0000 0.0000 0.0000 0.7866 i 0.0000 0.0000 0.1164 --- 0.1483 0.0000 0.0000 0.0000 0.2003 5. C t 0.0000 0.0000 0.0000 1.1861 0.0039 1.1861 0.0000 1.5369 0.0000 c 0.0000 0.0000 0.0000 1.0379 --- 1.0379 0.0000 0.9320 0.0000 i 0.0000 0.0000 0.0000 0.1483 --- 0.1483 0.0000 0.6050 0.0000 6. C t 1.4812 0.0000 0.0000 0.0000 1.1861 0.2861 0.9869 0.0000 0.0000 c 1.3648 0.0000 0.0000 0.0000 1.0379 --- 0.7866 0.0000 0.0000 i 0.1164 0.0000 0.0000 0.0000 0.1483 --- 0.2003 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0073 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7866 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2003 --- 0.0000 0.0000 8. O t 0.0000 0.0000 0.0000 0.0000 1.5369 0.0000 0.0000 2.4541 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9320 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.6050 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 0.0000 0.0073 c 0.0000 0.0000 0.0000 0.7866 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2003 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 ---- ------ ------ ------ 1. C t 0.0000 0.0000 0.9865 c 0.0000 0.0000 0.7922 i 0.0000 0.0000 0.1943 2. C t 0.0000 0.9858 0.0000 c 0.0000 0.7925 0.0000 i 0.0000 0.1933 0.0000 3. C t 0.9865 0.0000 0.0000 c 0.7922 0.0000 0.0000 i 0.1943 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. O t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0082 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 11. H t 0.0000 0.0073 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 12. H t 0.0000 0.0000 0.0082 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.8546 3.4010 0.4536 2. C 3.7597 3.2805 0.4792 3. C 3.8546 3.4010 0.4536 4. C 3.6542 3.1893 0.4650 5. C 3.9092 3.0077 0.9015 6. C 3.6542 3.1893 0.4650 7. H 0.9869 0.7866 0.2003 8. O 1.5369 0.9320 0.6050 9. H 0.9869 0.7866 0.2003 10. H 0.9865 0.7922 0.1943 11. H 0.9858 0.7925 0.1933 12. H 0.9865 0.7922 0.1943 $NRTSTR STR ! Wgt = 11.32% LONE 8 3 END BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 END END STR ! Wgt = 11.32% LONE 8 3 END BOND D 1 2 S 1 6 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 END END STR ! Wgt = 11.11% LONE 6 1 8 2 END BOND D 1 2 S 1 6 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 S 5 6 D 5 8 S 6 7 END END STR ! Wgt = 11.11% LONE 4 1 8 2 END BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 S 4 5 S 4 9 S 5 6 D 5 8 S 6 7 END END STR ! Wgt = 10.20% LONE 2 1 8 2 END BOND S 1 2 D 1 6 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 S 5 6 D 5 8 S 6 7 END END STR ! Wgt = 7.59% LONE 2 1 8 3 END BOND S 1 2 D 1 6 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 S 5 6 S 5 8 S 6 7 END END $END Maximum scratch memory used by NBO was 2267330 words (17.30 MB) Maximum scratch memory used by G09NBO was 75472 words (0.58 MB) Read Unf file /scratch/webmo-13362/286694/Gau-10297.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H5O(-1) phenoxide NAtoms= 12 NBasis= 115 NBsUse= 115 ICharg= -1 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= 12 LenBuf= 4000 N= 12 0 0 0 0 Recovered energy= -306.884167475 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C6H5O1(1-)\BESSELMAN\01-Sep-20 18\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C6H5O(-1) phenoxide\\-1,1\C\C,1,1.405038212\C,2,1.405038212,1,117. 5085142\C,3,1.388506541,2,121.7198753,1,0.,0\C,4,1.451477602,3,122.856 6036,2,0.,0\C,1,1.388506541,2,121.7198753,3,0.,0\H,6,1.090680752,1,120 .4994683,2,180.,0\O,5,1.266636,6,123.330736,1,180.,0\H,4,1.090680752,5 ,116.6439281,6,180.,0\H,3,1.093867185,4,119.1088932,5,180.,0\H,2,1.089 153,1,121.2457429,6,180.,0\H,1,1.093867185,2,119.1712315,3,180.,0\\Ver sion=EM64L-G09RevD.01\State=1-A1\HF=-306.8841675\RMSD=3.494e-09\Dipole =-1.347341,0.,0.8174496\Quadrupole=-4.7774076,3.8321939,0.9452137,0.,5 .4945329,0.\PG=C02V [C2(H1C1C1O1),SGV(C4H4)]\\@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 1 07:14:03 2018.