Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/574844/Gau-22272.inp" -scrdir="/scratch/webmo-13362/574844/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22273. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------- C7H6O 2-methoxybenzyne Cs ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 6 B8 7 A7 8 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.42408 B2 1.35188 B3 1.41716 B4 1.40006 B5 1.41819 B6 1.3729 B7 1.39728 B8 1.08252 B9 1.08816 B10 1.08624 B11 1.09667 B12 1.09667 B13 1.09129 A1 115.79851 A2 118.92504 A3 121.79029 A4 122.78439 A5 107.38964 A6 113.96638 A7 128.83444 A8 118.84245 A9 120.07469 A10 110.89436 A11 110.89436 A12 106.15015 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 -60.60631 D10 60.60631 D11 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.424084 3 6 0 1.217135 0.000000 2.012431 4 6 0 1.294429 0.000000 3.427479 5 6 0 2.522915 0.000000 4.099046 6 6 0 3.768632 0.000000 3.421216 7 6 0 3.502856 0.000000 2.074286 8 6 0 2.461090 0.000000 1.376060 9 1 0 4.727337 0.000000 3.923954 10 1 0 2.526309 0.000000 5.187201 11 1 0 0.365903 0.000000 3.991179 12 1 0 0.502857 0.892657 -0.391122 13 1 0 0.502857 -0.892657 -0.391122 14 1 0 -1.048227 0.000000 -0.303549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424084 0.000000 3 C 2.351870 1.351876 0.000000 4 C 3.663763 2.385192 1.417158 0.000000 5 C 4.813240 3.677027 2.461509 1.400065 0.000000 6 C 5.089922 4.265106 2.914587 2.474212 1.418190 7 C 4.070953 3.562690 2.286558 2.590035 2.249430 8 C 2.819664 2.461559 1.397280 2.359961 2.723687 9 H 6.143706 5.347622 3.996928 3.468623 2.211364 10 H 5.769688 4.532471 3.434109 2.148058 1.088161 11 H 4.007916 2.593041 2.154075 1.086240 2.159708 12 H 1.096667 2.084388 2.661596 4.000642 5.003906 13 H 1.096667 2.084388 2.661596 4.000642 5.003906 14 H 1.091294 2.020766 3.239695 4.405520 5.668854 6 7 8 9 10 6 C 0.000000 7 C 1.372901 0.000000 8 C 2.427412 1.254111 0.000000 9 H 1.082524 2.218248 3.409932 0.000000 10 H 2.159183 3.262497 3.811699 2.537777 0.000000 11 H 3.450134 3.676269 3.350918 4.361952 2.469378 12 H 5.098632 3.984353 2.784681 6.104338 6.000740 13 H 5.098632 3.984353 2.784681 6.104338 6.000740 14 H 6.089007 5.134828 3.890552 7.157438 6.551767 11 12 13 14 11 H 0.000000 12 H 4.474388 0.000000 13 H 4.474388 1.785314 0.000000 14 H 4.521554 1.791749 1.791749 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H4O),X(H2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533682 2.309509 -0.000000 2 8 0 0.180324 1.866298 -0.000000 3 6 0 0.000000 0.526502 -0.000000 4 6 0 -1.320716 0.012648 0.000000 5 6 0 -1.576594 -1.363836 0.000000 6 6 0 -0.544729 -2.336728 0.000000 7 6 0 0.652591 -1.664952 0.000000 8 6 0 0.991916 -0.457619 -0.000000 9 1 0 -0.724126 -3.404284 0.000000 10 1 0 -2.609651 -1.705723 0.000000 11 1 0 -2.145401 0.719622 0.000000 12 1 0 2.061881 1.953353 0.892657 13 1 0 2.061881 1.953353 -0.892657 14 1 0 1.495921 3.400149 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9788421 1.5666410 1.2512378 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 0.5484671660D+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 **** 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 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 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.8296842282 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.16D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 7.10D-04 NBF= 98 34 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 98 34 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (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") 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') (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=58936945. 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) = -345.438799224 A.U. after 15 cycles NFock= 15 Conv=0.41D-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") (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18281 -10.27225 -10.24007 -10.21138 -10.20873 Alpha occ. eigenvalues -- -10.20429 -10.19153 -10.18374 -1.07105 -0.86361 Alpha occ. eigenvalues -- -0.75939 -0.74224 -0.69808 -0.59796 -0.58708 Alpha occ. eigenvalues -- -0.52009 -0.49229 -0.48341 -0.46949 -0.42395 Alpha occ. eigenvalues -- -0.39832 -0.38609 -0.38502 -0.34884 -0.32855 Alpha occ. eigenvalues -- -0.26592 -0.25700 -0.22363 Alpha virt. eigenvalues -- -0.07102 -0.00018 0.01805 0.11106 0.11735 Alpha virt. eigenvalues -- 0.13257 0.15650 0.15980 0.17219 0.18322 Alpha virt. eigenvalues -- 0.18481 0.26337 0.27512 0.30355 0.36088 Alpha virt. eigenvalues -- 0.40009 0.44388 0.47456 0.50316 0.51396 Alpha virt. eigenvalues -- 0.52361 0.55088 0.55782 0.56710 0.59212 Alpha virt. eigenvalues -- 0.60272 0.60768 0.61784 0.65720 0.66677 Alpha virt. eigenvalues -- 0.68301 0.68646 0.72398 0.74739 0.76238 Alpha virt. eigenvalues -- 0.83532 0.83766 0.84893 0.85277 0.86900 Alpha virt. eigenvalues -- 0.89581 0.91439 0.94942 0.95775 0.96847 Alpha virt. eigenvalues -- 1.03510 1.04485 1.11615 1.12074 1.14063 Alpha virt. eigenvalues -- 1.24315 1.25273 1.27883 1.35090 1.38465 Alpha virt. eigenvalues -- 1.42898 1.43883 1.45845 1.47084 1.53250 Alpha virt. eigenvalues -- 1.57781 1.57886 1.67595 1.75246 1.80341 Alpha virt. eigenvalues -- 1.81946 1.84406 1.87932 1.93214 1.96151 Alpha virt. eigenvalues -- 2.03346 2.05329 2.07468 2.10679 2.14548 Alpha virt. eigenvalues -- 2.15953 2.20224 2.20805 2.26440 2.28007 Alpha virt. eigenvalues -- 2.33371 2.35965 2.41722 2.44446 2.50677 Alpha virt. eigenvalues -- 2.56774 2.60882 2.63954 2.70494 2.72996 Alpha virt. eigenvalues -- 2.75903 2.85926 2.98531 2.99950 3.18857 Alpha virt. eigenvalues -- 3.39874 4.04456 4.07713 4.12382 4.20311 Alpha virt. eigenvalues -- 4.28990 4.35278 4.44874 4.72755 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18281 -10.27225 -10.24007 -10.21138 -10.20873 1 1 C 1S 0.00001 -0.00006 0.99294 0.00000 0.00001 2 2S 0.00020 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128 129 130 126 2S 0.15119 127 12 H 1S 0.00000 0.21544 128 2S 0.00001 0.10678 0.14996 129 13 H 1S 0.00000 -0.00053 -0.00832 0.21544 130 2S 0.00001 -0.00832 -0.02639 0.10678 0.14996 131 14 H 1S -0.00000 -0.00046 -0.00674 -0.00046 -0.00674 132 2S -0.00001 -0.00652 -0.01727 -0.00652 -0.01727 131 132 131 14 H 1S 0.21574 132 2S 0.10123 0.12258 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.69059 3 2PX 0.57714 4 2PY 0.73769 5 2PZ 0.75598 6 3S 0.57877 7 3PX 0.16235 8 3PY 0.32547 9 3PZ 0.34147 10 4XX 0.00608 11 4YY 0.00946 12 4ZZ 0.00556 13 4XY 0.00978 14 4XZ 0.01766 15 4YZ 0.00347 16 2 O 1S 1.99217 17 2S 0.89154 18 2PX 0.92324 19 2PY 0.89703 20 2PZ 1.11016 21 3S 1.01685 22 3PX 0.49385 23 3PY 0.47176 24 3PZ 0.68055 25 4XX 0.00392 26 4YY 0.00831 27 4ZZ -0.01516 28 4XY 0.00543 29 4XZ 0.00341 30 4YZ 0.00520 31 3 C 1S 1.99205 32 2S 0.72346 33 2PX 0.74827 34 2PY 0.64428 35 2PZ 0.59925 36 3S 0.39253 37 3PX 0.13089 38 3PY 0.02503 39 3PZ 0.37499 40 4XX 0.00254 41 4YY 0.01482 42 4ZZ -0.02699 43 4XY 0.02124 44 4XZ 0.00634 45 4YZ 0.01721 46 4 C 1S 1.99184 47 2S 0.70750 48 2PX 0.72628 49 2PY 0.75223 50 2PZ 0.60443 51 3S 0.51295 52 3PX 0.20619 53 3PY 0.19763 54 3PZ 0.45793 55 4XX 0.00573 56 4YY 0.00600 57 4ZZ -0.02445 58 4XY 0.01333 59 4XZ 0.00346 60 4YZ 0.00418 61 5 C 1S 1.99189 62 2S 0.71475 63 2PX 0.73635 64 2PY 0.74823 65 2PZ 0.56654 66 3S 0.53117 67 3PX 0.24008 68 3PY 0.17559 69 3PZ 0.42873 70 4XX 0.01214 71 4YY 0.00217 72 4ZZ -0.02509 73 4XY 0.01137 74 4XZ 0.00242 75 4YZ 0.00701 76 6 C 1S 1.99183 77 2S 0.70830 78 2PX 0.69201 79 2PY 0.76507 80 2PZ 0.61928 81 3S 0.52000 82 3PX 0.21664 83 3PY 0.18086 84 3PZ 0.45765 85 4XX -0.00133 86 4YY 0.01741 87 4ZZ -0.02486 88 4XY 0.01216 89 4XZ 0.00557 90 4YZ 0.00296 91 7 C 1S 1.99212 92 2S 0.72806 93 2PX 0.58245 94 2PY 0.80182 95 2PZ 0.60715 96 3S 0.53956 97 3PX 0.25204 98 3PY 0.11622 99 3PZ 0.37931 100 4XX -0.00497 101 4YY 0.00002 102 4ZZ -0.02429 103 4XY 0.00769 104 4XZ 0.00501 105 4YZ 0.00787 106 8 C 1S 1.99197 107 2S 0.69412 108 2PX 0.65517 109 2PY 0.79857 110 2PZ 0.59589 111 3S 0.53427 112 3PX 0.31458 113 3PY 0.12760 114 3PZ 0.38985 115 4XX -0.01383 116 4YY 0.00639 117 4ZZ -0.02209 118 4XY 0.01177 119 4XZ 0.00375 120 4YZ 0.00721 121 9 H 1S 0.52828 122 2S 0.32330 123 10 H 1S 0.52983 124 2S 0.32623 125 11 H 1S 0.52805 126 2S 0.32816 127 12 H 1S 0.53001 128 2S 0.30972 129 13 H 1S 0.53001 130 2S 0.30972 131 14 H 1S 0.53159 132 2S 0.30022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896145 0.241290 -0.036963 0.004284 -0.000092 -0.000004 2 O 0.241290 8.199090 0.257192 -0.053653 0.002293 0.000249 3 C -0.036963 0.257192 4.498954 0.562221 -0.009221 -0.027571 4 C 0.004284 -0.053653 0.562221 4.968123 0.550186 -0.042643 5 C -0.000092 0.002293 -0.009221 0.550186 4.910879 0.530539 6 C -0.000004 0.000249 -0.027571 -0.042643 0.530539 4.905834 7 C -0.000037 0.005165 -0.026281 -0.052878 -0.042343 0.548550 8 C -0.004569 -0.060401 0.486758 -0.082172 -0.060758 -0.065725 9 H -0.000001 0.000003 0.000105 0.003886 -0.046000 0.354284 10 H 0.000001 -0.000035 0.003965 -0.033713 0.348854 -0.044482 11 H -0.000216 -0.000060 -0.038789 0.341313 -0.041043 0.004553 12 H 0.366427 -0.035107 -0.004570 0.000185 0.000018 -0.000016 13 H 0.366427 -0.035107 -0.004570 0.000185 0.000018 -0.000016 14 H 0.380618 -0.032650 0.004667 -0.000101 0.000001 0.000001 7 8 9 10 11 12 1 C -0.000037 -0.004569 -0.000001 0.000001 -0.000216 0.366427 2 O 0.005165 -0.060401 0.000003 -0.000035 -0.000060 -0.035107 3 C -0.026281 0.486758 0.000105 0.003965 -0.038789 -0.004570 4 C -0.052878 -0.082172 0.003886 -0.033713 0.341313 0.000185 5 C -0.042343 -0.060758 -0.046000 0.348854 -0.041043 0.000018 6 C 0.548550 -0.065725 0.354284 -0.044482 0.004553 -0.000016 7 C 4.876361 0.711869 -0.038286 0.006314 0.002079 -0.000222 8 C 0.711869 5.136931 0.005541 0.001975 0.008097 0.008594 9 H -0.038286 0.005541 0.575293 -0.003188 -0.000061 -0.000000 10 H 0.006314 0.001975 -0.003188 0.579168 -0.002799 -0.000000 11 H 0.002079 0.008097 -0.000061 -0.002799 0.583133 0.000009 12 H -0.000222 0.008594 -0.000000 -0.000000 0.000009 0.578952 13 H -0.000222 0.008594 -0.000000 -0.000000 0.000009 -0.043553 14 H -0.000005 0.000500 -0.000000 -0.000000 -0.000011 -0.030989 13 14 1 C 0.366427 0.380618 2 O -0.035107 -0.032650 3 C -0.004570 0.004667 4 C 0.000185 -0.000101 5 C 0.000018 0.000001 6 C -0.000016 0.000001 7 C -0.000222 -0.000005 8 C 0.008594 0.000500 9 H -0.000000 -0.000000 10 H -0.000000 -0.000000 11 H 0.000009 -0.000011 12 H -0.043553 -0.030989 13 H 0.578952 -0.030989 14 H -0.030989 0.540775 Mulliken charges: 1 1 C -0.213309 2 O -0.488269 3 C 0.334104 4 C -0.165222 5 C -0.143332 6 C -0.163552 7 C 0.009937 8 C -0.095235 9 H 0.148423 10 H 0.143940 11 H 0.143787 12 H 0.160272 13 H 0.160272 14 H 0.168184 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275419 2 O -0.488269 3 C 0.334104 4 C -0.021435 5 C 0.000609 6 C -0.015129 7 C 0.009937 8 C -0.095235 Electronic spatial extent (au): = 924.3021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0270 Y= 0.1432 Z= -0.0000 Tot= 0.1457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7310 YY= -39.9488 ZZ= -48.0844 XY= 5.2931 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5238 YY= 3.3059 ZZ= -4.8297 XY= 5.2931 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0145 YYY= 5.0160 ZZZ= 0.0000 XYY= 4.9588 XXY= 8.3047 XXZ= -0.0000 XZZ= 2.6270 YZZ= 7.0594 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.0203 YYYY= -698.2120 ZZZZ= -54.6309 XXXY= -109.4058 XXXZ= 0.0000 YYYX= -87.7464 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -175.7023 XXZZ= -78.4606 YYZZ= -147.6192 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -43.0259 N-N= 3.248296842282D+02 E-N=-1.452397892077D+03 KE= 3.421904113627D+02 Symmetry A' KE= 3.290289157198D+02 Symmetry A" KE= 1.316149564286D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.182815 29.024111 2 O -10.272247 15.886944 3 O -10.240069 15.884350 4 O -10.211377 15.879782 5 O -10.208732 15.878918 6 O -10.204295 15.881711 7 O -10.191531 15.880730 8 O -10.183744 15.879206 9 O -1.071054 2.528863 10 O -0.863613 1.575032 11 O -0.759392 1.702494 12 O -0.742241 1.729414 13 O -0.698076 1.651599 14 O -0.597958 1.719050 15 O -0.587083 1.507396 16 O -0.520092 1.551757 17 O -0.492285 1.292310 18 O -0.483412 1.419943 19 O -0.469486 1.267556 20 O -0.423950 1.371255 21 O -0.398323 1.386143 22 O -0.386093 1.418166 23 O -0.385019 1.045199 24 O -0.348836 2.105421 25 O -0.328551 1.548864 26 O -0.265921 1.359863 27 O -0.256995 1.158965 28 O -0.223628 1.560164 29 V -0.071019 1.569068 30 V -0.000180 1.573465 31 V 0.018050 1.384615 32 V 0.111064 1.062367 33 V 0.117353 1.055109 34 V 0.132570 1.970728 35 V 0.156495 1.023406 36 V 0.159799 1.096102 37 V 0.172190 1.058258 38 V 0.183223 1.219066 39 V 0.184810 1.798714 40 V 0.263370 2.472433 41 V 0.275116 1.612117 42 V 0.303548 1.734591 43 V 0.360876 1.927680 44 V 0.400086 1.733090 45 V 0.443884 1.833925 46 V 0.474561 1.897262 47 V 0.503158 1.882552 48 V 0.513960 1.925569 49 V 0.523613 2.355548 50 V 0.550878 1.778707 51 V 0.557820 2.299766 52 V 0.567095 1.973022 53 V 0.592119 1.988221 54 V 0.602721 1.979599 55 V 0.607681 2.034815 56 V 0.617844 2.236683 57 V 0.657202 2.392780 58 V 0.666768 2.170745 59 V 0.683015 2.405565 60 V 0.686461 2.199552 61 V 0.723982 2.493582 62 V 0.747391 2.266398 63 V 0.762378 2.198323 64 V 0.835319 2.340406 65 V 0.837657 2.867528 66 V 0.848929 2.569136 67 V 0.852765 2.647487 68 V 0.869002 2.532262 69 V 0.895813 2.584101 70 V 0.914386 2.527242 71 V 0.949421 2.481216 72 V 0.957748 2.404427 73 V 0.968472 2.540077 74 V 1.035104 2.405288 75 V 1.044852 3.394696 76 V 1.116149 2.749620 77 V 1.120739 2.383739 78 V 1.140626 2.310995 79 V 1.243147 2.462000 80 V 1.252730 2.418115 81 V 1.278832 2.768076 82 V 1.350898 2.513828 83 V 1.384653 2.644922 84 V 1.428980 2.578058 85 V 1.438832 2.621705 86 V 1.458451 2.597563 87 V 1.470844 2.661393 88 V 1.532503 2.705558 89 V 1.577813 2.760740 90 V 1.578859 2.906104 91 V 1.675949 2.850275 92 V 1.752458 2.931735 93 V 1.803408 3.201033 94 V 1.819464 3.183690 95 V 1.844056 3.121597 96 V 1.879316 3.338529 97 V 1.932139 3.467712 98 V 1.961508 3.162040 99 V 2.033455 3.633124 100 V 2.053293 3.830345 101 V 2.074683 3.631702 102 V 2.106790 3.390981 103 V 2.145483 3.345561 104 V 2.159535 3.710412 105 V 2.202243 3.470180 106 V 2.208049 3.627564 107 V 2.264403 3.658892 108 V 2.280073 3.529146 109 V 2.333708 3.592810 110 V 2.359647 3.805607 111 V 2.417221 3.702174 112 V 2.444462 4.067940 113 V 2.506773 4.164878 114 V 2.567740 3.855563 115 V 2.608818 4.192039 116 V 2.639543 4.459810 117 V 2.704944 4.421008 118 V 2.729964 4.038379 119 V 2.759027 4.717027 120 V 2.859258 4.820387 121 V 2.985313 4.860669 122 V 2.999501 4.870702 123 V 3.188571 5.105772 124 V 3.398742 5.492911 125 V 4.044564 10.347166 126 V 4.077128 10.181207 127 V 4.123819 10.157271 128 V 4.203112 10.320076 129 V 4.289899 10.513079 130 V 4.352780 10.289813 131 V 4.448735 10.630198 132 V 4.727548 10.422537 Total kinetic energy from orbitals= 3.421904113627D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/574844/Gau-22273.EIn" output file "/scratch/webmo-13362/574844/Gau-22273.EOu" message file "/scratch/webmo-13362/574844/Gau-22273.EMs" fchk file "/scratch/webmo-13362/574844/Gau-22273.EFC" mat. el file "/scratch/webmo-13362/574844/Gau-22273.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/574844/Gau-22273.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 44 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 44 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 44 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 112 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 112 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 112 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 132 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 14 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 28 to matrix element file. Write BOND TYPES from file 0 offset 0 length 28 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 14 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 14 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 56 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 14 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 14 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 14 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 14 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 14 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 14 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 14 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 42 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 42 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 8778 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 8778 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 8778 length 8778 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 8778 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 17424 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 26334 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 132 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 17424 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 8778 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 8778 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 8778 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 8778 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C7H6O 2-methoxybenzyne Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.24003 2 C 1 s Val( 2s) 1.10972 -0.22172 3 C 1 s Ryd( 3s) 0.00136 1.15636 4 C 1 s Ryd( 4s) 0.00003 4.21498 5 C 1 px Val( 2p) 0.77999 -0.05339 6 C 1 px Ryd( 3p) 0.00304 0.53538 7 C 1 py Val( 2p) 1.18383 -0.09910 8 C 1 py Ryd( 3p) 0.00241 0.77162 9 C 1 pz Val( 2p) 1.23266 -0.10083 10 C 1 pz Ryd( 3p) 0.00027 0.59039 11 C 1 dxy Ryd( 3d) 0.00103 1.98591 12 C 1 dxz Ryd( 3d) 0.00200 2.07832 13 C 1 dyz Ryd( 3d) 0.00060 1.86611 14 C 1 dx2y2 Ryd( 3d) 0.00192 2.21163 15 C 1 dz2 Ryd( 3d) 0.00128 2.09088 16 O 2 s Cor( 1s) 2.00000 -19.18276 17 O 2 s Val( 2s) 1.59144 -0.70086 18 O 2 s Ryd( 3s) 0.00088 2.15677 19 O 2 s Ryd( 4s) 0.00005 3.69657 20 O 2 px Val( 2p) 1.56291 -0.29828 21 O 2 px Ryd( 3p) 0.00110 1.39541 22 O 2 py Val( 2p) 1.52012 -0.29947 23 O 2 py Ryd( 3p) 0.00149 1.26832 24 O 2 pz Val( 2p) 1.82570 -0.30625 25 O 2 pz Ryd( 3p) 0.00226 1.06411 26 O 2 dxy Ryd( 3d) 0.00159 2.20718 27 O 2 dxz Ryd( 3d) 0.00104 1.89254 28 O 2 dyz Ryd( 3d) 0.00135 1.93852 29 O 2 dx2y2 Ryd( 3d) 0.00277 2.55164 30 O 2 dz2 Ryd( 3d) 0.00157 2.15978 31 C 3 s Cor( 1s) 2.00000 -10.27221 32 C 3 s Val( 2s) 0.85750 -0.08966 33 C 3 s Ryd( 3s) 0.00265 1.08722 34 C 3 s Ryd( 4s) 0.00014 4.04246 35 C 3 px Val( 2p) 1.05904 -0.03159 36 C 3 px Ryd( 3p) 0.00581 0.90301 37 C 3 py Val( 2p) 0.77647 0.01161 38 C 3 py Ryd( 3p) 0.00755 0.91801 39 C 3 pz Val( 2p) 0.99567 -0.12161 40 C 3 pz Ryd( 3p) 0.00062 0.64462 41 C 3 dxy Ryd( 3d) 0.00142 2.52299 42 C 3 dxz Ryd( 3d) 0.00065 1.91226 43 C 3 dyz Ryd( 3d) 0.00206 2.01440 44 C 3 dx2y2 Ryd( 3d) 0.00230 2.46507 45 C 3 dz2 Ryd( 3d) 0.00055 2.33484 46 C 4 s Cor( 1s) 2.00000 -10.19151 47 C 4 s Val( 2s) 0.97646 -0.10335 48 C 4 s Ryd( 3s) 0.00104 1.08065 49 C 4 s Ryd( 4s) 0.00007 4.19540 50 C 4 px Val( 2p) 1.11716 -0.03111 51 C 4 px Ryd( 3p) 0.00408 0.95433 52 C 4 py Val( 2p) 1.12286 -0.02043 53 C 4 py Ryd( 3p) 0.00398 0.90671 54 C 4 pz Val( 2p) 1.06355 -0.10615 55 C 4 pz Ryd( 3p) 0.00082 0.63052 56 C 4 dxy Ryd( 3d) 0.00104 2.36642 57 C 4 dxz Ryd( 3d) 0.00042 1.85287 58 C 4 dyz Ryd( 3d) 0.00042 1.87953 59 C 4 dx2y2 Ryd( 3d) 0.00074 2.36351 60 C 4 dz2 Ryd( 3d) 0.00076 2.25071 61 C 5 s Cor( 1s) 2.00000 -10.20427 62 C 5 s Val( 2s) 0.97930 -0.11145 63 C 5 s Ryd( 3s) 0.00079 1.03928 64 C 5 s Ryd( 4s) 0.00007 4.19513 65 C 5 px Val( 2p) 1.15683 -0.04553 66 C 5 px Ryd( 3p) 0.00448 1.06680 67 C 5 py Val( 2p) 1.06294 -0.00579 68 C 5 py Ryd( 3p) 0.00348 0.73959 69 C 5 pz Val( 2p) 1.00144 -0.10847 70 C 5 pz Ryd( 3p) 0.00048 0.61959 71 C 5 dxy Ryd( 3d) 0.00083 2.34648 72 C 5 dxz Ryd( 3d) 0.00036 1.78798 73 C 5 dyz Ryd( 3d) 0.00068 1.92680 74 C 5 dx2y2 Ryd( 3d) 0.00101 2.35248 75 C 5 dz2 Ryd( 3d) 0.00077 2.21049 76 C 6 s Cor( 1s) 2.00000 -10.21130 77 C 6 s Val( 2s) 0.99047 -0.11138 78 C 6 s Ryd( 3s) 0.00085 1.10242 79 C 6 s Ryd( 4s) 0.00005 4.12286 80 C 6 px Val( 2p) 1.02541 -0.02291 81 C 6 px Ryd( 3p) 0.00523 0.64551 82 C 6 py Val( 2p) 1.21655 -0.05470 83 C 6 py Ryd( 3p) 0.00379 1.03975 84 C 6 pz Val( 2p) 1.08902 -0.11670 85 C 6 pz Ryd( 3p) 0.00133 0.61106 86 C 6 dxy Ryd( 3d) 0.00086 2.40975 87 C 6 dxz Ryd( 3d) 0.00049 1.92202 88 C 6 dyz Ryd( 3d) 0.00055 1.82958 89 C 6 dx2y2 Ryd( 3d) 0.00122 2.29644 90 C 6 dz2 Ryd( 3d) 0.00076 2.26076 91 C 7 s Cor( 1s) 2.00000 -10.20871 92 C 7 s Val( 2s) 0.94845 -0.05937 93 C 7 s Ryd( 3s) 0.00184 1.26687 94 C 7 s Ryd( 4s) 0.00005 4.00180 95 C 7 px Val( 2p) 0.88777 -0.01293 96 C 7 px Ryd( 3p) 0.00550 0.70885 97 C 7 py Val( 2p) 1.04358 0.00749 98 C 7 py Ryd( 3p) 0.00244 0.75473 99 C 7 pz Val( 2p) 0.98505 -0.08531 100 C 7 pz Ryd( 3p) 0.00036 0.63333 101 C 7 dxy Ryd( 3d) 0.00111 2.42451 102 C 7 dxz Ryd( 3d) 0.00060 1.86707 103 C 7 dyz Ryd( 3d) 0.00084 1.99985 104 C 7 dx2y2 Ryd( 3d) 0.00083 2.45136 105 C 7 dz2 Ryd( 3d) 0.00055 2.21318 106 C 8 s Cor( 1s) 2.00000 -10.18374 107 C 8 s Val( 2s) 0.99093 -0.05289 108 C 8 s Ryd( 3s) 0.00296 1.21445 109 C 8 s Ryd( 4s) 0.00003 4.17310 110 C 8 px Val( 2p) 1.04624 -0.05827 111 C 8 px Ryd( 3p) 0.00281 0.65286 112 C 8 py Val( 2p) 1.09395 0.04084 113 C 8 py Ryd( 3p) 0.00392 0.89412 114 C 8 pz Val( 2p) 0.99529 -0.07544 115 C 8 pz Ryd( 3p) 0.00081 0.65412 116 C 8 dxy Ryd( 3d) 0.00152 2.46083 117 C 8 dxz Ryd( 3d) 0.00090 1.85716 118 C 8 dyz Ryd( 3d) 0.00062 2.00752 119 C 8 dx2y2 Ryd( 3d) 0.00103 2.38209 120 C 8 dz2 Ryd( 3d) 0.00085 2.23148 121 H 9 s Val( 1s) 0.74429 0.10888 122 H 9 s Ryd( 2s) 0.00081 0.55787 123 H 10 s Val( 1s) 0.75009 0.10618 124 H 10 s Ryd( 2s) 0.00072 0.57626 125 H 11 s Val( 1s) 0.74434 0.11208 126 H 11 s Ryd( 2s) 0.00096 0.58883 127 H 12 s Val( 1s) 0.78617 0.07592 128 H 12 s Ryd( 2s) 0.00163 0.65765 129 H 13 s Val( 1s) 0.78617 0.07592 130 H 13 s Ryd( 2s) 0.00163 0.65765 131 H 14 s Val( 1s) 0.77165 0.08982 132 H 14 s Ryd( 2s) 0.00050 0.60414 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.32012 1.99999 4.30619 0.01394 6.32012 O 2 -0.51428 2.00000 6.50017 0.01411 8.51428 C 3 0.28756 2.00000 3.68868 0.02376 5.71244 C 4 -0.29339 2.00000 4.28003 0.01336 6.29339 C 5 -0.21346 2.00000 4.20051 0.01295 6.21346 C 6 -0.33655 2.00000 4.32144 0.01512 6.33655 C 7 0.12103 2.00000 3.86485 0.01413 5.87897 C 8 -0.14184 2.00000 4.12641 0.01544 6.14184 H 9 0.25490 0.00000 0.74429 0.00081 0.74510 H 10 0.24918 0.00000 0.75009 0.00072 0.75082 H 11 0.25470 0.00000 0.74434 0.00096 0.74530 H 12 0.21221 0.00000 0.78617 0.00163 0.78779 H 13 0.21221 0.00000 0.78617 0.00163 0.78779 H 14 0.22785 0.00000 0.77165 0.00050 0.77215 ==================================================================== * Total * 0.00000 15.99997 39.87098 0.12905 56.00000 Natural Population --------------------------------------------------------- Core 15.99997 ( 99.9998% of 16) Valence 39.87098 ( 99.6774% of 40) Natural Minimal Basis 55.87095 ( 99.7695% of 56) Natural Rydberg Basis 0.12905 ( 0.2305% of 56) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.59)2p( 4.91)3d( 0.01) C 3 [core]2s( 0.86)2p( 2.83)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.98)2p( 3.30)3p( 0.01) C 5 [core]2s( 0.98)2p( 3.22)3p( 0.01) C 6 [core]2s( 0.99)2p( 3.33)3p( 0.01) C 7 [core]2s( 0.95)2p( 2.92)3p( 0.01) C 8 [core]2s( 0.99)2p( 3.14)3p( 0.01) H 9 1s( 0.74) H 10 1s( 0.75) H 11 1s( 0.74) H 12 1s( 0.79) H 13 1s( 0.79) H 14 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 52.73920 3.26080 8 16 0 4 3 3 2 2 1.86 52.73920 3.26080 8 16 0 4 3 3 3 2 1.82 52.59437 3.40563 8 15 0 5 3 3 4 2 1.71 53.23991 2.76009 8 16 0 4 2 3 5 2 1.70 53.95185 2.04815 8 17 0 3 1 3 6 2 1.66 53.95185 2.04815 8 17 0 3 1 3 7 2 1.65 54.51317 1.48683 8 18 0 2 0 3 8 2 1.58 54.51317 1.48683 8 18 0 2 0 3 9 2 1.65 54.51317 1.48683 8 18 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99997 (100.000% of 16) Valence Lewis 38.51320 ( 96.283% of 40) ================== ============================= Total Lewis 54.51317 ( 97.345% of 56) ----------------------------------------------------- Valence non-Lewis 1.40969 ( 2.517% of 56) Rydberg non-Lewis 0.07714 ( 0.138% of 56) ================== ============================= Total non-Lewis 1.48683 ( 2.655% of 56) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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) O 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) C 7 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. (2.00000) CR ( 1) C 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 9. (1.95934) LP ( 1) O 2 s( 38.71%)p 1.58( 61.21%)d 0.00( 0.08%) 0.0000 0.6221 0.0043 0.0011 -0.5795 0.0029 0.5256 -0.0027 0.0000 0.0000 0.0263 0.0000 0.0000 -0.0015 0.0110 10. (1.82784) LP ( 2) O 2 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 0.0000 0.0000 0.9994 -0.0022 0.0000 0.0226 -0.0256 0.0000 0.0000 11. (1.99027) BD ( 1) C 1- O 2 ( 31.47%) 0.5610* C 1 s( 20.08%)p 3.97( 79.68%)d 0.01( 0.24%) 0.0000 0.4470 -0.0312 0.0006 -0.8368 -0.0502 -0.3064 0.0150 0.0000 0.0000 0.0280 0.0000 0.0000 0.0318 -0.0248 ( 68.53%) 0.8278* O 2 s( 27.57%)p 2.62( 72.29%)d 0.01( 0.14%) 0.0000 0.5251 -0.0072 -0.0006 0.8064 -0.0029 0.2685 0.0207 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0303 -0.0219 12. (1.99532) BD ( 1) C 1- H 12 ( 61.16%) 0.7820* C 1 s( 26.86%)p 2.72( 73.04%)d 0.00( 0.10%) 0.0000 0.5182 0.0105 -0.0004 0.3821 0.0079 -0.2911 0.0161 0.7067 -0.0014 -0.0089 0.0203 -0.0145 0.0016 0.0162 ( 38.84%) 0.6232* H 12 s(100.00%) 1.0000 0.0043 13. (1.99532) BD ( 1) C 1- H 13 ( 61.16%) 0.7820* C 1 s( 26.86%)p 2.72( 73.04%)d 0.00( 0.10%) 0.0000 0.5182 0.0105 -0.0004 0.3821 0.0079 -0.2911 0.0161 -0.7067 0.0014 -0.0089 -0.0203 0.0145 0.0016 0.0162 ( 38.84%) 0.6232* H 13 s(100.00%) 1.0000 0.0043 14. (1.99161) BD ( 1) C 1- H 14 ( 61.48%) 0.7841* C 1 s( 26.26%)p 2.80( 73.64%)d 0.00( 0.10%) 0.0000 0.5124 -0.0065 0.0007 -0.0407 -0.0027 0.8570 -0.0137 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0275 -0.0144 ( 38.52%) 0.6206* H 14 s(100.00%) 1.0000 0.0009 15. (1.99336) BD ( 1) O 2- C 3 ( 67.19%) 0.8197* O 2 s( 33.67%)p 1.97( 66.17%)d 0.00( 0.15%) 0.0000 0.5803 -0.0025 -0.0016 -0.1088 -0.0065 -0.8061 -0.0038 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0321 -0.0220 ( 32.81%) 0.5728* C 3 s( 24.95%)p 3.00( 74.86%)d 0.01( 0.19%) 0.0000 0.4987 -0.0281 0.0030 0.1257 -0.0172 0.8549 0.0407 0.0000 0.0000 0.0119 0.0000 0.0000 -0.0370 -0.0203 16. (1.96588) BD ( 1) C 3- C 4 ( 50.64%) 0.7116* C 3 s( 39.67%)p 1.52( 60.28%)d 0.00( 0.05%) 0.0000 0.6298 0.0045 -0.0017 -0.7303 -0.0006 -0.2613 0.0353 0.0000 0.0000 0.0095 0.0000 0.0000 0.0170 -0.0116 ( 49.36%) 0.7025* C 4 s( 34.10%)p 1.93( 65.83%)d 0.00( 0.07%) 0.0000 0.5839 -0.0068 -0.0023 0.7494 0.0049 0.3097 0.0260 0.0000 0.0000 0.0139 0.0000 0.0000 0.0151 -0.0164 17. (1.65852) BD ( 2) C 3- C 4 ( 47.28%) 0.6876* C 3 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 -0.0124 0.0000 -0.0144 -0.0168 0.0000 0.0000 ( 52.72%) 0.7261* C 4 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 -0.0099 0.0000 0.0195 -0.0049 0.0000 0.0000 18. (1.97600) BD ( 1) C 3- C 8 ( 49.69%) 0.7049* C 3 s( 35.19%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 0.5930 0.0165 0.0006 0.6710 0.0019 -0.4439 0.0103 0.0000 0.0000 -0.0207 0.0000 0.0000 0.0125 -0.0106 ( 50.31%) 0.7093* C 8 s( 48.49%)p 1.06( 51.43%)d 0.00( 0.08%) 0.0000 0.6963 -0.0004 -0.0004 -0.2846 -0.0082 0.6581 0.0079 0.0000 0.0000 -0.0236 0.0000 0.0000 0.0003 -0.0169 19. (1.98180) BD ( 1) C 4- C 5 ( 50.06%) 0.7075* C 4 s( 36.70%)p 1.72( 63.24%)d 0.00( 0.06%) 0.0000 0.6057 -0.0116 -0.0013 -0.1490 -0.0326 -0.7804 -0.0110 0.0000 0.0000 0.0040 0.0000 0.0000 -0.0188 -0.0156 ( 49.94%) 0.7067* C 5 s( 36.59%)p 1.73( 63.35%)d 0.00( 0.06%) 0.0000 0.6048 -0.0076 -0.0022 0.1454 -0.0272 0.7818 0.0207 0.0000 0.0000 0.0091 0.0000 0.0000 -0.0175 -0.0160 20. (1.97301) BD ( 1) C 4- H 11 ( 62.62%) 0.7913* C 4 s( 29.13%)p 2.43( 70.80%)d 0.00( 0.07%) 0.0000 0.5396 0.0131 0.0034 -0.6438 0.0066 0.5416 -0.0099 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0025 -0.0159 ( 37.38%) 0.6114* H 11 s(100.00%) 1.0000 0.0015 21. (1.94868) BD ( 1) C 5- C 6 ( 49.59%) 0.7042* C 5 s( 34.88%)p 1.86( 65.05%)d 0.00( 0.06%) 0.0000 0.5906 -0.0075 -0.0020 0.5761 -0.0075 -0.5636 -0.0312 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0022 -0.0161 ( 50.41%) 0.7100* C 6 s( 35.81%)p 1.79( 64.13%)d 0.00( 0.06%) 0.0000 0.5983 -0.0061 -0.0014 -0.6085 -0.0335 0.5194 -0.0139 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0035 -0.0173 22. (1.70802) BD ( 2) C 5- C 6 ( 46.67%) 0.6832* 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 -0.0110 0.0000 0.0205 -0.0067 0.0000 0.0000 ( 53.33%) 0.7303* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0166 0.0000 -0.0039 0.0235 0.0000 0.0000 23. (1.97216) BD ( 1) C 5- H 10 ( 62.33%) 0.7895* C 5 s( 28.46%)p 2.51( 71.47%)d 0.00( 0.08%) 0.0000 0.5333 0.0110 0.0038 -0.8034 0.0129 -0.2628 0.0046 0.0000 0.0000 0.0134 0.0000 0.0000 0.0181 -0.0159 ( 37.67%) 0.6137* H 10 s(100.00%) 1.0000 0.0015 24. (1.98401) BD ( 1) C 6- C 7 ( 49.33%) 0.7023* C 6 s( 31.81%)p 2.14( 68.11%)d 0.00( 0.08%) 0.0000 0.5639 -0.0082 -0.0006 0.7800 0.0342 0.2655 -0.0330 0.0000 0.0000 0.0171 0.0000 0.0000 0.0144 -0.0164 ( 50.67%) 0.7119* C 7 s( 49.63%)p 1.01( 50.30%)d 0.00( 0.07%) 0.0000 0.7045 0.0030 -0.0011 -0.4692 -0.0048 -0.5318 -0.0106 0.0000 0.0000 0.0189 0.0000 0.0000 0.0101 -0.0141 25. (1.98625) BD ( 1) C 6- H 9 ( 63.11%) 0.7944* C 6 s( 32.29%)p 2.10( 67.65%)d 0.00( 0.06%) 0.0000 0.5681 0.0115 0.0015 -0.1343 0.0044 -0.8114 0.0109 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0202 -0.0142 ( 36.89%) 0.6073* H 9 s(100.00%) 1.0000 0.0027 26. (1.98916) BD ( 1) C 7- C 8 ( 50.52%) 0.7108* C 7 s( 50.17%)p 0.99( 49.75%)d 0.00( 0.08%) 0.0000 0.7083 -0.0053 0.0010 0.4973 0.0163 0.4997 0.0132 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0163 -0.0131 ( 49.48%) 0.7034* C 8 s( 50.60%)p 0.97( 49.30%)d 0.00( 0.10%) 0.0000 0.7111 -0.0170 0.0003 0.1597 0.0142 -0.6829 -0.0321 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0257 -0.0163 27. (1.90841) BD ( 2) C 7- C 8 ( 42.54%) 0.6522* C 7 s( 0.27%)p99.99( 99.64%)d 0.34( 0.09%) 0.0000 -0.0296 0.0428 0.0013 0.7284 -0.0549 -0.6801 -0.0179 0.0000 0.0000 0.0201 0.0000 0.0000 0.0161 0.0163 ( 57.46%) 0.7580* C 8 s( 1.02%)p96.53( 98.85%)d 0.12( 0.12%) 0.0000 0.0900 0.0462 0.0004 0.9435 -0.0298 0.3119 0.0105 0.0000 0.0000 -0.0245 0.0000 0.0000 -0.0152 0.0199 28. (1.70822) BD ( 3) C 7- C 8 ( 49.62%) 0.7044* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0039 0.0000 -0.0059 0.0256 0.0000 0.0000 ( 50.38%) 0.7098* C 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 0.0000 0.0000 0.9994 0.0047 0.0000 -0.0267 -0.0210 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 29. (0.00854) BD*( 1) C 1- O 2 ( 68.53%) 0.8278* C 1 s( 20.08%)p 3.97( 79.68%)d 0.01( 0.24%) 0.0000 0.4470 -0.0312 0.0006 -0.8368 -0.0502 -0.3064 0.0150 0.0000 0.0000 0.0280 0.0000 0.0000 0.0318 -0.0248 ( 31.47%) -0.5610* O 2 s( 27.57%)p 2.62( 72.29%)d 0.01( 0.14%) 0.0000 0.5251 -0.0072 -0.0006 0.8064 -0.0029 0.2685 0.0207 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0303 -0.0219 30. (0.01824) BD*( 1) C 1- H 12 ( 38.84%) 0.6232* C 1 s( 26.86%)p 2.72( 73.04%)d 0.00( 0.10%) 0.0000 -0.5182 -0.0105 0.0004 -0.3821 -0.0079 0.2911 -0.0161 -0.7067 0.0014 0.0089 -0.0203 0.0145 -0.0016 -0.0162 ( 61.16%) -0.7820* H 12 s(100.00%) -1.0000 -0.0043 31. (0.01824) BD*( 1) C 1- H 13 ( 38.84%) 0.6232* C 1 s( 26.86%)p 2.72( 73.04%)d 0.00( 0.10%) 0.0000 -0.5182 -0.0105 0.0004 -0.3821 -0.0079 0.2911 -0.0161 0.7067 -0.0014 0.0089 0.0203 -0.0145 -0.0016 -0.0162 ( 61.16%) -0.7820* H 13 s(100.00%) -1.0000 -0.0043 32. (0.00739) BD*( 1) C 1- H 14 ( 38.52%) 0.6206* C 1 s( 26.26%)p 2.80( 73.64%)d 0.00( 0.10%) 0.0000 -0.5124 0.0065 -0.0007 0.0407 0.0027 -0.8570 0.0137 0.0000 0.0000 0.0052 0.0000 0.0000 0.0275 0.0144 ( 61.48%) -0.7841* H 14 s(100.00%) -1.0000 -0.0009 33. (0.04707) BD*( 1) O 2- C 3 ( 32.81%) 0.5728* O 2 s( 33.67%)p 1.97( 66.17%)d 0.00( 0.15%) 0.0000 -0.5803 0.0025 0.0016 0.1088 0.0065 0.8061 0.0038 0.0000 0.0000 0.0052 0.0000 0.0000 0.0321 0.0220 ( 67.19%) -0.8197* C 3 s( 24.95%)p 3.00( 74.86%)d 0.01( 0.19%) 0.0000 -0.4987 0.0281 -0.0030 -0.1257 0.0172 -0.8549 -0.0407 0.0000 0.0000 -0.0119 0.0000 0.0000 0.0370 0.0203 34. (0.02701) BD*( 1) C 3- C 4 ( 49.36%) 0.7025* C 3 s( 39.67%)p 1.52( 60.28%)d 0.00( 0.05%) 0.0000 0.6298 0.0045 -0.0017 -0.7303 -0.0006 -0.2613 0.0353 0.0000 0.0000 0.0095 0.0000 0.0000 0.0170 -0.0116 ( 50.64%) -0.7116* C 4 s( 34.10%)p 1.93( 65.83%)d 0.00( 0.07%) 0.0000 0.5839 -0.0068 -0.0023 0.7494 0.0049 0.3097 0.0260 0.0000 0.0000 0.0139 0.0000 0.0000 0.0151 -0.0164 35. (0.40118) BD*( 2) C 3- C 4 ( 52.72%) 0.7261* C 3 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 -0.0124 0.0000 -0.0144 -0.0168 0.0000 0.0000 ( 47.28%) -0.6876* C 4 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 -0.0099 0.0000 0.0195 -0.0049 0.0000 0.0000 36. (0.04213) BD*( 1) C 3- C 8 ( 50.31%) 0.7093* C 3 s( 35.19%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 -0.5930 -0.0165 -0.0006 -0.6710 -0.0019 0.4439 -0.0103 0.0000 0.0000 0.0207 0.0000 0.0000 -0.0125 0.0106 ( 49.69%) -0.7049* C 8 s( 48.49%)p 1.06( 51.43%)d 0.00( 0.08%) 0.0000 -0.6963 0.0004 0.0004 0.2846 0.0082 -0.6581 -0.0079 0.0000 0.0000 0.0236 0.0000 0.0000 -0.0003 0.0169 37. (0.01024) BD*( 1) C 4- C 5 ( 49.94%) 0.7067* C 4 s( 36.70%)p 1.72( 63.24%)d 0.00( 0.06%) 0.0000 0.6057 -0.0116 -0.0013 -0.1490 -0.0326 -0.7804 -0.0110 0.0000 0.0000 0.0040 0.0000 0.0000 -0.0188 -0.0156 ( 50.06%) -0.7075* C 5 s( 36.59%)p 1.73( 63.35%)d 0.00( 0.06%) 0.0000 0.6048 -0.0076 -0.0022 0.1454 -0.0272 0.7818 0.0207 0.0000 0.0000 0.0091 0.0000 0.0000 -0.0175 -0.0160 38. (0.01095) BD*( 1) C 4- H 11 ( 37.38%) 0.6114* C 4 s( 29.13%)p 2.43( 70.80%)d 0.00( 0.07%) 0.0000 -0.5396 -0.0131 -0.0034 0.6438 -0.0066 -0.5416 0.0099 0.0000 0.0000 0.0213 0.0000 0.0000 -0.0025 0.0159 ( 62.62%) -0.7913* H 11 s(100.00%) -1.0000 -0.0015 39. (0.01699) BD*( 1) C 5- C 6 ( 50.41%) 0.7100* C 5 s( 34.88%)p 1.86( 65.05%)d 0.00( 0.06%) 0.0000 -0.5906 0.0075 0.0020 -0.5761 0.0075 0.5636 0.0312 0.0000 0.0000 0.0190 0.0000 0.0000 -0.0022 0.0161 ( 49.59%) -0.7042* C 6 s( 35.81%)p 1.79( 64.13%)d 0.00( 0.06%) 0.0000 -0.5983 0.0061 0.0014 0.6085 0.0335 -0.5194 0.0139 0.0000 0.0000 0.0179 0.0000 0.0000 0.0035 0.0173 40. (0.38356) BD*( 2) C 5- C 6 ( 53.33%) 0.7303* 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 -0.0110 0.0000 0.0205 -0.0067 0.0000 0.0000 ( 46.67%) -0.6832* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0166 0.0000 -0.0039 0.0235 0.0000 0.0000 41. (0.01160) BD*( 1) C 5- H 10 ( 37.67%) 0.6137* C 5 s( 28.46%)p 2.51( 71.47%)d 0.00( 0.08%) 0.0000 -0.5333 -0.0110 -0.0038 0.8034 -0.0129 0.2628 -0.0046 0.0000 0.0000 -0.0134 0.0000 0.0000 -0.0181 0.0159 ( 62.33%) -0.7895* H 10 s(100.00%) -1.0000 -0.0015 42. (0.01613) BD*( 1) C 6- C 7 ( 50.67%) 0.7119* C 6 s( 31.81%)p 2.14( 68.11%)d 0.00( 0.08%) 0.0000 -0.5639 0.0082 0.0006 -0.7800 -0.0342 -0.2655 0.0330 0.0000 0.0000 -0.0171 0.0000 0.0000 -0.0144 0.0164 ( 49.33%) -0.7023* C 7 s( 49.63%)p 1.01( 50.30%)d 0.00( 0.07%) 0.0000 -0.7045 -0.0030 0.0011 0.4692 0.0048 0.5318 0.0106 0.0000 0.0000 -0.0189 0.0000 0.0000 -0.0101 0.0141 43. (0.01843) BD*( 1) C 6- H 9 ( 36.89%) 0.6073* C 6 s( 32.29%)p 2.10( 67.65%)d 0.00( 0.06%) 0.0000 -0.5681 -0.0115 -0.0015 0.1343 -0.0044 0.8114 -0.0109 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0202 0.0142 ( 63.11%) -0.7944* H 9 s(100.00%) -1.0000 -0.0027 44. (0.01423) BD*( 1) C 7- C 8 ( 49.48%) 0.7034* C 7 s( 50.17%)p 0.99( 49.75%)d 0.00( 0.08%) 0.0000 -0.7083 0.0053 -0.0010 -0.4973 -0.0163 -0.4997 -0.0132 0.0000 0.0000 -0.0184 0.0000 0.0000 0.0163 0.0131 ( 50.52%) -0.7108* C 8 s( 50.60%)p 0.97( 49.30%)d 0.00( 0.10%) 0.0000 -0.7111 0.0170 -0.0003 -0.1597 -0.0142 0.6829 0.0321 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0257 0.0163 45. (0.08447) BD*( 2) C 7- C 8 ( 57.46%) 0.7580* C 7 s( 0.27%)p99.99( 99.64%)d 0.34( 0.09%) 0.0000 0.0296 -0.0428 -0.0013 -0.7284 0.0549 0.6801 0.0179 0.0000 0.0000 -0.0201 0.0000 0.0000 -0.0161 -0.0163 ( 42.54%) -0.6522* C 8 s( 1.02%)p96.53( 98.85%)d 0.12( 0.12%) 0.0000 -0.0900 -0.0462 -0.0004 -0.9435 0.0298 -0.3119 -0.0105 0.0000 0.0000 0.0245 0.0000 0.0000 0.0152 -0.0199 46. (0.27329) BD*( 3) C 7- C 8 ( 50.38%) 0.7098* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0039 0.0000 -0.0059 0.0256 0.0000 0.0000 ( 49.62%) -0.7044* C 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 0.0000 0.0000 0.9994 0.0047 0.0000 -0.0267 -0.0210 0.0000 0.0000 47. (0.00230) RY ( 1) C 1 s( 20.08%)p 2.84( 56.99%)d 1.14( 22.94%) 0.0000 0.0037 0.4463 0.0392 -0.0497 0.5724 0.0175 0.4893 0.0000 0.0000 -0.3594 0.0000 0.0000 0.3042 0.0875 48. (0.00159) RY ( 2) C 1 s( 1.11%)p86.63( 96.41%)d 2.23( 2.48%) 0.0000 0.0225 -0.0024 0.1030 -0.0358 0.6717 -0.0301 -0.7147 0.0000 0.0000 -0.0270 0.0000 0.0000 -0.1526 -0.0281 49. (0.00124) RY ( 3) C 1 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0242 -0.0836 0.0000 0.9770 0.1944 0.0000 0.0000 50. (0.00026) RY ( 4) C 1 s( 0.00%)p 1.00( 96.79%)d 0.03( 3.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.9838 0.0000 0.1120 -0.1400 0.0000 0.0000 51. (0.00026) RY ( 5) C 1 s( 2.08%)p10.29( 21.44%)d36.69( 76.47%) 0.0000 -0.0004 0.1324 -0.0576 -0.0198 0.2586 -0.0156 0.3833 0.0000 0.0000 0.4369 0.0000 0.0000 -0.7534 -0.0792 52. (0.00012) RY ( 6) C 1 s( 53.15%)p 0.16( 8.64%)d 0.72( 38.22%) 0.0000 0.0056 0.7233 -0.0912 0.0014 -0.1595 0.0115 -0.2466 0.0000 0.0000 0.5477 0.0000 0.0000 0.2582 0.1246 53. (0.00001) RY ( 7) C 1 s( 55.29%)p 0.07( 3.98%)d 0.74( 40.73%) 54. (0.00000) RY ( 8) C 1 s( 40.93%)p 0.30( 12.33%)d 1.14( 46.74%) 55. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 2.58%)d37.75( 97.42%) 56. (0.00000) RY (10) C 1 s( 27.29%)p 0.03( 0.70%)d 2.64( 72.01%) 57. (0.00231) RY ( 1) O 2 s( 0.00%)p 1.00( 97.46%)d 0.03( 2.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 0.9872 0.0000 0.1025 -0.1219 0.0000 0.0000 58. (0.00219) RY ( 2) O 2 s( 23.97%)p 2.76( 66.22%)d 0.41( 9.81%) 0.0000 0.0127 0.4870 -0.0496 0.0108 0.5918 -0.0001 -0.5584 0.0000 0.0000 -0.2874 0.0000 0.0000 0.0969 0.0781 59. (0.00047) RY ( 3) O 2 s( 10.96%)p 6.54( 71.64%)d 1.59( 17.40%) 0.0000 0.0030 0.3299 0.0276 -0.0022 -0.7289 -0.0085 -0.4301 0.0000 0.0000 0.0387 0.0000 0.0000 0.4136 0.0370 60. (0.00035) RY ( 4) O 2 s( 64.60%)p 0.51( 33.19%)d 0.03( 2.21%) 0.0000 -0.0037 0.7931 0.1303 -0.0003 -0.0531 -0.0016 0.5737 0.0000 0.0000 0.0428 0.0000 0.0000 -0.1401 -0.0256 61. (0.00020) RY ( 5) O 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.0272 0.0000 0.6457 0.7631 0.0000 0.0000 62. (0.00007) RY ( 6) O 2 s( 44.55%)p 0.28( 12.45%)d 0.97( 43.00%) 63. (0.00001) RY ( 7) O 2 s( 17.42%)p 0.38( 6.60%)d 4.36( 75.99%) 64. (0.00001) RY ( 8) O 2 s( 0.00%)p 1.00( 2.58%)d37.79( 97.42%) 65. (0.00001) RY ( 9) O 2 s( 19.52%)p 0.44( 8.53%)d 3.69( 71.95%) 66. (0.00001) RY (10) O 2 s( 19.03%)p 0.09( 1.70%)d 4.16( 79.27%) 67. (0.00729) RY ( 1) C 3 s( 2.41%)p38.31( 92.42%)d 2.14( 5.17%) 0.0000 -0.0348 0.1425 -0.0510 0.0085 -0.7348 -0.0093 0.6197 0.0000 0.0000 -0.0568 0.0000 0.0000 0.2166 0.0391 68. (0.00439) RY ( 2) C 3 s( 31.79%)p 1.82( 57.77%)d 0.33( 10.44%) 0.0000 0.0304 0.5588 0.0684 -0.0167 -0.3928 0.0352 -0.6495 0.0000 0.0000 -0.3060 0.0000 0.0000 0.0924 0.0472 69. (0.00316) RY ( 3) C 3 s( 31.18%)p 1.07( 33.34%)d 1.14( 35.48%) 0.0000 -0.0051 0.5577 -0.0278 0.0066 0.5114 0.0462 0.2640 0.0000 0.0000 -0.0060 0.0000 0.0000 0.5846 0.1143 70. (0.00212) RY ( 4) C 3 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 0.0936 0.0000 0.2166 0.9715 0.0000 0.0000 71. (0.00078) RY ( 5) C 3 s( 1.12%)p11.59( 12.95%)d76.87( 85.93%) 0.0000 -0.0139 0.0966 0.0407 -0.0160 0.2071 -0.0031 0.2938 0.0000 0.0000 -0.8328 0.0000 0.0000 -0.4056 -0.0346 72. (0.00075) RY ( 6) C 3 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.0553 0.0000 0.9733 -0.2226 0.0000 0.0000 73. (0.00043) RY ( 7) C 3 s( 0.00%)p 1.00( 98.81%)d 0.01( 1.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.9940 0.0000 -0.0747 -0.0793 0.0000 0.0000 74. (0.00016) RY ( 8) C 3 s( 65.37%)p 0.01( 0.58%)d 0.52( 34.05%) 0.0000 -0.0001 -0.4163 0.6931 -0.0019 -0.0250 0.0104 -0.0712 0.0000 0.0000 -0.2850 0.0000 0.0000 0.4996 -0.0983 75. (0.00003) RY ( 9) C 3 s( 58.96%)p 0.05( 2.91%)d 0.65( 38.13%) 76. (0.00000) RY (10) C 3 s( 9.37%)p 0.02( 0.15%)d 9.66( 90.48%) 77. (0.00393) RY ( 1) C 4 s( 0.93%)p99.99( 92.99%)d 6.56( 6.08%) 0.0000 -0.0096 0.0937 -0.0199 -0.0220 -0.6354 0.0126 0.7249 0.0000 0.0000 0.2457 0.0000 0.0000 -0.0032 0.0213 78. (0.00264) RY ( 2) C 4 s( 0.35%)p99.99( 98.60%)d 2.99( 1.05%) 0.0000 -0.0067 0.0584 -0.0063 0.0197 -0.7288 0.0287 -0.6736 0.0000 0.0000 0.0790 0.0000 0.0000 0.0624 0.0177 79. (0.00070) RY ( 3) C 4 s( 86.95%)p 0.03( 2.35%)d 0.12( 10.70%) 0.0000 0.0086 0.9241 -0.1242 0.0106 0.1373 -0.0090 -0.0667 0.0000 0.0000 0.1782 0.0000 0.0000 -0.2500 0.1128 80. (0.00066) RY ( 4) C 4 s( 0.00%)p 1.00( 71.52%)d 0.40( 28.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.8457 0.0000 0.4461 0.2929 0.0000 0.0000 81. (0.00053) RY ( 5) C 4 s( 0.00%)p 1.00( 25.46%)d 2.93( 74.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.5044 0.0000 0.4890 0.7115 0.0000 0.0000 82. (0.00010) RY ( 6) C 4 s( 6.44%)p 0.13( 0.84%)d14.40( 92.72%) 0.0000 0.0000 0.2510 0.0375 -0.0116 0.0841 -0.0256 0.0234 0.0000 0.0000 0.0785 0.0000 0.0000 0.9524 -0.1179 83. (0.00004) RY ( 7) C 4 s( 97.35%)p 0.00( 0.04%)d 0.03( 2.61%) 84. (0.00003) RY ( 8) C 4 s( 0.00%)p 1.00( 3.07%)d31.61( 96.93%) 85. (0.00003) RY ( 9) C 4 s( 6.26%)p 0.80( 5.00%)d14.19( 88.75%) 86. (0.00000) RY (10) C 4 s( 1.79%)p 0.18( 0.32%)d54.75( 97.89%) 87. (0.00413) RY ( 1) C 5 s( 1.33%)p68.10( 90.64%)d 6.04( 8.03%) 0.0000 -0.0120 0.1144 -0.0092 -0.0274 -0.9145 -0.0117 -0.2629 0.0000 0.0000 -0.1684 0.0000 0.0000 -0.2250 0.0369 88. (0.00214) RY ( 2) C 5 s( 2.81%)p34.02( 95.55%)d 0.58( 1.64%) 0.0000 0.0022 0.1675 -0.0037 -0.0100 0.3070 0.0343 -0.9274 0.0000 0.0000 0.0518 0.0000 0.0000 -0.1148 0.0230 89. (0.00093) RY ( 3) C 5 s( 0.00%)p 1.00( 3.09%)d31.34( 96.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 -0.1754 0.0000 -0.3800 0.9081 0.0000 0.0000 90. (0.00053) RY ( 4) C 5 s( 79.55%)p 0.09( 7.00%)d 0.17( 13.45%) 0.0000 0.0086 0.8748 -0.1735 0.0153 0.1046 -0.0101 0.2424 0.0000 0.0000 0.1146 0.0000 0.0000 -0.3225 0.1318 91. (0.00032) RY ( 5) C 5 s( 0.00%)p 1.00( 81.16%)d 0.23( 18.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.9009 0.0000 0.3101 0.3037 0.0000 0.0000 92. (0.00010) RY ( 6) C 5 s( 7.74%)p 0.10( 0.74%)d11.82( 91.51%) 93. (0.00003) RY ( 7) C 5 s( 99.03%)p 0.00( 0.22%)d 0.01( 0.76%) 94. (0.00001) RY ( 8) C 5 s( 8.20%)p 0.36( 2.98%)d10.84( 88.83%) 95. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 15.79%)d 5.33( 84.21%) 96. (0.00000) RY (10) C 5 s( 1.42%)p 2.11( 3.00%)d67.33( 95.58%) 97. (0.00407) RY ( 1) C 6 s( 3.83%)p21.72( 83.27%)d 3.36( 12.89%) 0.0000 -0.0085 0.1934 -0.0294 0.0173 -0.6733 -0.0278 -0.6151 0.0000 0.0000 -0.0976 0.0000 0.0000 0.3447 0.0232 98. (0.00262) RY ( 2) C 6 s( 1.65%)p57.82( 95.64%)d 1.64( 2.71%) 0.0000 0.0143 0.1223 0.0373 0.0467 -0.6873 0.0143 0.6940 0.0000 0.0000 0.0598 0.0000 0.0000 -0.1520 -0.0206 99. (0.00098) RY ( 3) C 6 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.9615 0.0000 0.1705 0.2154 0.0000 0.0000 100. (0.00054) RY ( 4) C 6 s( 0.00%)p 1.00( 1.64%)d60.06( 98.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 -0.1278 0.0000 0.9716 -0.1988 0.0000 0.0000 101. (0.00051) RY ( 5) C 6 s( 63.14%)p 0.15( 9.47%)d 0.43( 27.39%) 0.0000 0.0086 0.7916 -0.0678 0.0032 0.2398 0.0105 0.1926 0.0000 0.0000 -0.4691 0.0000 0.0000 0.2267 0.0498 102. (0.00006) RY ( 6) C 6 s( 51.34%)p 0.02( 1.01%)d 0.93( 47.65%) 103. (0.00004) RY ( 7) C 6 s( 43.16%)p 0.12( 5.17%)d 1.20( 51.68%) 104. (0.00000) RY ( 8) C 6 s( 28.71%)p 0.17( 4.97%)d 2.31( 66.32%) 105. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 5.97%)d15.76( 94.03%) 106. (0.00000) RY (10) C 6 s( 8.27%)p 0.07( 0.58%)d11.02( 91.15%) 107. (0.00410) RY ( 1) C 7 s( 0.82%)p99.99( 98.32%)d 1.04( 0.86%) 0.0000 0.0113 0.0708 0.0555 -0.0298 -0.9367 0.0571 -0.3189 0.0000 0.0000 -0.0303 0.0000 0.0000 0.0873 -0.0080 108. (0.00199) RY ( 2) C 7 s( 5.56%)p15.48( 86.02%)d 1.52( 8.43%) 0.0000 -0.0027 0.2338 0.0300 -0.0012 0.2912 0.0104 -0.8805 0.0000 0.0000 0.0842 0.0000 0.0000 -0.2738 0.0468 109. (0.00112) RY ( 3) C 7 s( 0.00%)p 1.00( 1.37%)d71.88( 98.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 0.1161 0.0000 0.6155 0.7794 0.0000 0.0000 110. (0.00037) RY ( 4) C 7 s( 0.00%)p 1.00( 83.16%)d 0.20( 16.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.9119 0.0000 -0.3771 0.1619 0.0000 0.0000 111. (0.00020) RY ( 5) C 7 s( 75.16%)p 0.04( 2.73%)d 0.29( 22.11%) 0.0000 -0.0002 0.8483 -0.1791 -0.0276 0.0252 0.0377 0.1564 0.0000 0.0000 0.2734 0.0000 0.0000 0.3432 0.1690 112. (0.00009) RY ( 6) C 7 s( 15.32%)p 0.59( 9.07%)d 4.94( 75.62%) 113. (0.00003) RY ( 7) C 7 s( 95.83%)p 0.01( 0.91%)d 0.03( 3.26%) 114. (0.00001) RY ( 8) C 7 s( 6.82%)p 0.48( 3.25%)d13.18( 89.92%) 115. (0.00001) RY ( 9) C 7 s( 0.00%)p 1.00( 15.54%)d 5.44( 84.46%) 116. (0.00000) RY (10) C 7 s( 0.42%)p 0.03( 0.01%)d99.99( 99.57%) 117. (0.00320) RY ( 1) C 8 s( 7.04%)p13.19( 92.90%)d 0.01( 0.06%) 0.0000 0.0178 0.2636 0.0257 -0.0201 -0.2601 -0.0416 0.9269 0.0000 0.0000 -0.0074 0.0000 0.0000 -0.0154 0.0169 118. (0.00175) RY ( 2) C 8 s( 7.81%)p11.38( 88.84%)d 0.43( 3.36%) 0.0000 0.0009 0.2782 0.0260 -0.0302 -0.8829 -0.0236 -0.3276 0.0000 0.0000 -0.0864 0.0000 0.0000 0.1605 0.0186 119. (0.00106) RY ( 3) C 8 s( 0.00%)p 1.00( 72.01%)d 0.39( 27.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 0.8485 0.0000 0.0813 -0.5228 0.0000 0.0000 120. (0.00038) RY ( 4) C 8 s( 0.00%)p 1.00( 25.62%)d 2.90( 74.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.5061 0.0000 -0.4129 0.7572 0.0000 0.0000 121. (0.00027) RY ( 5) C 8 s( 76.84%)p 0.19( 14.56%)d 0.11( 8.59%) 0.0000 0.0021 0.8634 -0.1514 -0.0332 0.3492 -0.0179 -0.1491 0.0000 0.0000 -0.2798 0.0000 0.0000 -0.0242 0.0839 122. (0.00006) RY ( 6) C 8 s( 13.55%)p 0.09( 1.29%)d 6.29( 85.17%) 123. (0.00002) RY ( 7) C 8 s( 11.95%)p 0.11( 1.29%)d 7.26( 86.76%) 124. (0.00002) RY ( 8) C 8 s( 0.00%)p 1.00( 2.49%)d39.18( 97.51%) 125. (0.00001) RY ( 9) C 8 s( 82.24%)p 0.02( 1.51%)d 0.20( 16.25%) 126. (0.00000) RY (10) C 8 s( 0.46%)p 0.07( 0.03%)d99.99( 99.51%) 127. (0.00081) RY ( 1) H 9 s(100.00%) -0.0027 1.0000 128. (0.00073) RY ( 1) H 10 s(100.00%) -0.0015 1.0000 129. (0.00096) RY ( 1) H 11 s(100.00%) -0.0015 1.0000 130. (0.00164) RY ( 1) H 12 s(100.00%) -0.0043 1.0000 131. (0.00164) RY ( 1) H 13 s(100.00%) -0.0043 1.0000 132. (0.00050) RY ( 1) H 14 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 =============================================================================== 9. LP ( 1) O 2 -- -- 90.0 138.7 -- -- -- -- 10. LP ( 2) O 2 -- -- 0.4 310.9 -- -- -- -- 12. BD ( 1) C 1- H 12 35.5 326.0 34.5 324.3 1.4 -- -- -- 13. BD ( 1) C 1- H 13 144.5 326.0 145.5 324.3 1.4 -- -- -- 16. BD ( 1) C 3- C 4 90.0 201.3 90.0 199.4 1.9 -- -- -- 17. BD ( 2) C 3- C 4 90.0 201.3 179.1 229.3 89.2 0.7 354.3 89.4 18. BD ( 1) C 3- C 8 90.0 315.2 90.0 326.2 11.0 90.0 118.7 16.6 21. BD ( 1) C 5- C 6 90.0 316.7 90.0 315.4 1.3 90.0 137.7 1.0 22. BD ( 2) C 5- C 6 90.0 316.7 179.2 332.0 89.2 0.8 105.4 89.3 24. BD ( 1) C 6- C 7 90.0 29.3 90.0 19.1 10.1 90.0 225.6 16.3 26. BD ( 1) C 7- C 8 90.0 74.3 90.0 47.4 26.9 90.0 279.6 25.3 27. BD ( 2) C 7- C 8 90.0 74.3 90.0 133.0 58.7 90.0 201.0 53.3 28. BD ( 3) C 7- C 8 90.0 74.3 0.8 96.5 89.2 1.1 221.2 89.1 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 9. LP ( 1) O 2 30. BD*( 1) C 1- H 12 1.08 0.92 0.028 9. LP ( 1) O 2 31. BD*( 1) C 1- H 13 1.08 0.92 0.028 9. LP ( 1) O 2 32. BD*( 1) C 1- H 14 1.83 0.94 0.037 9. LP ( 1) O 2 34. BD*( 1) C 3- C 4 0.78 1.02 0.025 9. LP ( 1) O 2 36. BD*( 1) C 3- C 8 7.40 1.01 0.077 9. LP ( 1) O 2 47. RY ( 1) C 1 1.61 1.56 0.045 9. LP ( 1) O 2 67. RY ( 1) C 3 0.66 1.50 0.028 9. LP ( 1) O 2 68. RY ( 2) C 3 2.89 1.53 0.059 10. LP ( 2) O 2 30. BD*( 1) C 1- H 12 5.49 0.75 0.057 10. LP ( 2) O 2 31. BD*( 1) C 1- H 13 5.49 0.75 0.057 10. LP ( 2) O 2 35. BD*( 2) C 3- C 4 35.47 0.33 0.096 10. LP ( 2) O 2 49. RY ( 3) C 1 1.35 2.31 0.050 10. LP ( 2) O 2 70. RY ( 4) C 3 2.40 2.30 0.066 11. BD ( 1) C 1- O 2 34. BD*( 1) C 3- C 4 3.12 1.26 0.056 11. BD ( 1) C 1- O 2 67. RY ( 1) C 3 1.45 1.74 0.045 11. BD ( 1) C 1- O 2 69. RY ( 3) C 3 0.61 2.29 0.033 12. BD ( 1) C 1- H 12 57. RY ( 1) O 2 0.63 1.56 0.028 13. BD ( 1) C 1- H 13 57. RY ( 1) O 2 0.63 1.56 0.028 14. BD ( 1) C 1- H 14 33. BD*( 1) O 2- C 3 2.65 0.88 0.043 14. BD ( 1) C 1- H 14 58. RY ( 2) O 2 0.76 1.64 0.031 15. BD ( 1) O 2- C 3 32. BD*( 1) C 1- H 14 0.66 1.26 0.026 15. BD ( 1) O 2- C 3 37. BD*( 1) C 4- C 5 0.99 1.38 0.033 15. BD ( 1) O 2- C 3 44. BD*( 1) C 7- C 8 0.50 1.55 0.025 15. BD ( 1) O 2- C 3 48. RY ( 2) C 1 1.11 1.57 0.037 15. BD ( 1) O 2- C 3 77. RY ( 1) C 4 0.59 2.06 0.031 16. BD ( 1) C 3- C 4 29. BD*( 1) C 1- O 2 2.29 0.88 0.040 16. BD ( 1) C 3- C 4 36. BD*( 1) C 3- C 8 3.28 1.13 0.054 16. BD ( 1) C 3- C 4 37. BD*( 1) C 4- C 5 1.20 1.17 0.034 16. BD ( 1) C 3- C 4 38. BD*( 1) C 4- H 11 0.98 1.08 0.029 16. BD ( 1) C 3- C 4 41. BD*( 1) C 5- H 10 1.52 1.07 0.036 16. BD ( 1) C 3- C 4 45. BD*( 2) C 7- C 8 3.10 0.74 0.043 16. BD ( 1) C 3- C 4 58. RY ( 2) O 2 0.57 1.74 0.028 16. BD ( 1) C 3- C 4 87. RY ( 1) C 5 1.13 1.86 0.041 16. BD ( 1) C 3- C 4 88. RY ( 2) C 5 0.87 1.34 0.030 16. BD ( 1) C 3- C 4 118. RY ( 2) C 8 0.54 1.31 0.024 17. BD ( 2) C 3- C 4 35. BD*( 2) C 3- C 4 1.04 0.27 0.015 17. BD ( 2) C 3- C 4 40. BD*( 2) C 5- C 6 25.17 0.27 0.074 17. BD ( 2) C 3- C 4 46. BD*( 3) C 7- C 8 15.10 0.35 0.065 17. BD ( 2) C 3- C 4 57. RY ( 1) O 2 0.93 1.31 0.031 17. BD ( 2) C 3- C 4 81. RY ( 5) C 4 0.54 1.85 0.028 17. BD ( 2) C 3- C 4 91. RY ( 5) C 5 1.80 1.06 0.039 17. BD ( 2) C 3- C 4 120. RY ( 4) C 8 1.08 1.87 0.040 18. BD ( 1) C 3- C 8 34. BD*( 1) C 3- C 4 0.63 1.15 0.024 18. BD ( 1) C 3- C 8 38. BD*( 1) C 4- H 11 1.33 1.09 0.034 18. BD ( 1) C 3- C 8 42. BD*( 1) C 6- C 7 1.37 1.18 0.036 18. BD ( 1) C 3- C 8 44. BD*( 1) C 7- C 8 2.53 1.35 0.052 18. BD ( 1) C 3- C 8 45. BD*( 2) C 7- C 8 3.66 0.75 0.047 18. BD ( 1) C 3- C 8 77. RY ( 1) C 4 0.70 1.86 0.032 18. BD ( 1) C 3- C 8 107. RY ( 1) C 7 2.46 1.38 0.052 19. BD ( 1) C 4- C 5 33. BD*( 1) O 2- C 3 2.91 0.97 0.047 19. BD ( 1) C 4- C 5 34. BD*( 1) C 3- C 4 1.50 1.13 0.037 19. BD ( 1) C 4- C 5 38. BD*( 1) C 4- H 11 1.25 1.07 0.033 19. BD ( 1) C 4- C 5 39. BD*( 1) C 5- C 6 1.39 1.13 0.035 19. BD ( 1) C 4- C 5 41. BD*( 1) C 5- H 10 1.01 1.06 0.029 19. BD ( 1) C 4- C 5 43. BD*( 1) C 6- H 9 1.62 1.07 0.037 19. BD ( 1) C 4- C 5 67. RY ( 1) C 3 1.85 1.61 0.049 19. BD ( 1) C 4- C 5 97. RY ( 1) C 6 1.13 1.75 0.040 20. BD ( 1) C 4- H 11 33. BD*( 1) O 2- C 3 1.22 0.86 0.029 20. BD ( 1) C 4- H 11 36. BD*( 1) C 3- C 8 3.63 1.01 0.054 20. BD ( 1) C 4- H 11 37. BD*( 1) C 4- C 5 0.55 1.06 0.022 20. BD ( 1) C 4- H 11 39. BD*( 1) C 5- C 6 3.58 1.02 0.054 20. BD ( 1) C 4- H 11 87. RY ( 1) C 5 0.91 1.75 0.036 21. BD ( 1) C 5- C 6 37. BD*( 1) C 4- C 5 1.29 1.16 0.035 21. BD ( 1) C 5- C 6 38. BD*( 1) C 4- H 11 1.54 1.06 0.036 21. BD ( 1) C 5- C 6 41. BD*( 1) C 5- H 10 0.75 1.06 0.025 21. BD ( 1) C 5- C 6 42. BD*( 1) C 6- C 7 2.59 1.15 0.049 21. BD ( 1) C 5- C 6 43. BD*( 1) C 6- H 9 1.18 1.06 0.032 21. BD ( 1) C 5- C 6 44. BD*( 1) C 7- C 8 1.66 1.32 0.042 21. BD ( 1) C 5- C 6 45. BD*( 2) C 7- C 8 7.38 0.72 0.065 21. BD ( 1) C 5- C 6 77. RY ( 1) C 4 0.83 1.83 0.035 21. BD ( 1) C 5- C 6 78. RY ( 2) C 4 1.16 1.34 0.035 21. BD ( 1) C 5- C 6 108. RY ( 2) C 7 1.59 1.53 0.044 22. BD ( 2) C 5- C 6 35. BD*( 2) C 3- C 4 18.23 0.27 0.063 22. BD ( 2) C 5- C 6 46. BD*( 3) C 7- C 8 23.05 0.35 0.080 22. BD ( 2) C 5- C 6 81. RY ( 5) C 4 1.03 1.85 0.039 22. BD ( 2) C 5- C 6 109. RY ( 3) C 7 0.56 2.29 0.032 22. BD ( 2) C 5- C 6 110. RY ( 4) C 7 1.70 1.05 0.038 23. BD ( 1) C 5- H 10 34. BD*( 1) C 3- C 4 3.66 1.03 0.055 23. BD ( 1) C 5- H 10 42. BD*( 1) C 6- C 7 2.57 1.06 0.047 23. BD ( 1) C 5- H 10 77. RY ( 1) C 4 0.90 1.74 0.035 23. BD ( 1) C 5- H 10 97. RY ( 1) C 6 0.84 1.65 0.033 24. BD ( 1) C 6- C 7 41. BD*( 1) C 5- H 10 2.18 1.09 0.043 24. BD ( 1) C 6- C 7 43. BD*( 1) C 6- H 9 1.71 1.09 0.039 24. BD ( 1) C 6- C 7 44. BD*( 1) C 7- C 8 2.83 1.36 0.055 24. BD ( 1) C 6- C 7 45. BD*( 2) C 7- C 8 1.00 0.75 0.025 24. BD ( 1) C 6- C 7 87. RY ( 1) C 5 0.83 1.88 0.035 24. BD ( 1) C 6- C 7 88. RY ( 2) C 5 0.83 1.36 0.030 24. BD ( 1) C 6- C 7 117. RY ( 1) C 8 1.52 1.50 0.043 25. BD ( 1) C 6- H 9 37. BD*( 1) C 4- C 5 2.54 1.08 0.047 25. BD ( 1) C 6- H 9 39. BD*( 1) C 5- C 6 0.66 1.05 0.023 25. BD ( 1) C 6- H 9 44. BD*( 1) C 7- C 8 1.91 1.25 0.044 25. BD ( 1) C 6- H 9 45. BD*( 2) C 7- C 8 0.87 0.65 0.021 25. BD ( 1) C 6- H 9 87. RY ( 1) C 5 0.94 1.77 0.036 25. BD ( 1) C 6- H 9 108. RY ( 2) C 7 0.70 1.46 0.029 26. BD ( 1) C 7- C 8 33. BD*( 1) O 2- C 3 1.78 1.03 0.038 26. BD ( 1) C 7- C 8 36. BD*( 1) C 3- C 8 1.04 1.18 0.031 26. BD ( 1) C 7- C 8 42. BD*( 1) C 6- C 7 1.47 1.22 0.038 26. BD ( 1) C 7- C 8 67. RY ( 1) C 3 0.57 1.67 0.028 26. BD ( 1) C 7- C 8 69. RY ( 3) C 3 0.65 2.21 0.034 26. BD ( 1) C 7- C 8 98. RY ( 2) C 6 1.26 1.45 0.038 27. BD ( 2) C 7- C 8 33. BD*( 1) O 2- C 3 13.80 0.67 0.086 27. BD ( 2) C 7- C 8 34. BD*( 1) C 3- C 4 3.51 0.83 0.048 27. BD ( 2) C 7- C 8 36. BD*( 1) C 3- C 8 7.00 0.82 0.068 27. BD ( 2) C 7- C 8 38. BD*( 1) C 4- H 11 0.73 0.77 0.021 27. BD ( 2) C 7- C 8 39. BD*( 1) C 5- C 6 2.78 0.83 0.043 27. BD ( 2) C 7- C 8 41. BD*( 1) C 5- H 10 0.79 0.76 0.022 27. BD ( 2) C 7- C 8 42. BD*( 1) C 6- C 7 3.44 0.86 0.049 27. BD ( 2) C 7- C 8 43. BD*( 1) C 6- H 9 5.58 0.77 0.058 27. BD ( 2) C 7- C 8 45. BD*( 2) C 7- C 8 0.99 0.43 0.018 27. BD ( 2) C 7- C 8 67. RY ( 1) C 3 1.69 1.31 0.042 27. BD ( 2) C 7- C 8 69. RY ( 3) C 3 1.59 1.85 0.048 27. BD ( 2) C 7- C 8 97. RY ( 1) C 6 1.11 1.45 0.036 27. BD ( 2) C 7- C 8 98. RY ( 2) C 6 0.63 1.09 0.023 28. BD ( 3) C 7- C 8 35. BD*( 2) C 3- C 4 21.24 0.28 0.069 28. BD ( 3) C 7- C 8 40. BD*( 2) C 5- C 6 16.47 0.28 0.061 28. BD ( 3) C 7- C 8 72. RY ( 6) C 3 0.62 2.18 0.033 28. BD ( 3) C 7- C 8 73. RY ( 7) C 3 0.61 0.92 0.021 28. BD ( 3) C 7- C 8 99. RY ( 3) C 6 2.08 0.94 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H6O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.24003 2. CR ( 1) O 2 2.00000 -19.18276 3. CR ( 1) C 3 2.00000 -10.27221 4. CR ( 1) C 4 2.00000 -10.19151 5. CR ( 1) C 5 2.00000 -10.20427 6. CR ( 1) C 6 2.00000 -10.21130 7. CR ( 1) C 7 2.00000 -10.20871 8. CR ( 1) C 8 2.00000 -10.18374 9. LP ( 1) O 2 1.95934 -0.47972 36(v),68(v),32(v),47(v) 30(v),31(v),34(v),67(v) 10. LP ( 2) O 2 1.82784 -0.30739 35(v),30(v),31(v),70(v) 49(v) 11. BD ( 1) C 1- O 2 1.99027 -0.72191 34(v),67(v),69(v) 12. BD ( 1) C 1- H 12 1.99532 -0.49835 57(v) 13. BD ( 1) C 1- H 13 1.99532 -0.49835 57(v) 14. BD ( 1) C 1- H 14 1.99161 -0.49914 33(v),58(v) 15. BD ( 1) O 2- C 3 1.99336 -0.80340 48(v),37(v),32(v),77(v) 44(v) 16. BD ( 1) C 3- C 4 1.96588 -0.59541 36(g),45(v),29(v),41(v) 37(g),87(v),38(g),88(v) 58(v),118(v) 17. BD ( 2) C 3- C 4 1.65852 -0.24994 40(v),46(v),91(v),120(v) 35(g),57(v),81(g) 18. BD ( 1) C 3- C 8 1.97600 -0.60623 45(g),44(g),107(v),42(v) 38(v),77(v),34(g) 19. BD ( 1) C 4- C 5 1.98180 -0.58803 33(v),67(v),43(v),34(g) 39(g),38(g),97(v),41(g) 20. BD ( 1) C 4- H 11 1.97301 -0.48160 36(v),39(v),33(v),87(v) 37(g) 21. BD ( 1) C 5- C 6 1.94868 -0.57904 45(v),42(g),44(v),108(v) 38(v),37(g),43(g),78(v) 77(v),41(g) 22. BD ( 2) C 5- C 6 1.70802 -0.24733 46(v),35(v),110(v),81(v) 109(v) 23. BD ( 1) C 5- H 10 1.97216 -0.48788 34(v),42(v),77(v),97(v) 24. BD ( 1) C 6- C 7 1.98401 -0.61159 44(g),41(v),43(g),117(v) 45(g),88(v),87(v) 25. BD ( 1) C 6- H 9 1.98625 -0.50532 37(v),44(v),87(v),45(v) 108(v),39(g) 26. BD ( 1) C 7- C 8 1.98916 -0.64583 33(v),42(g),98(v),36(g) 69(v),67(v) 27. BD ( 2) C 7- C 8 1.90841 -0.28825 33(v),36(g),43(v),34(v) 42(g),39(v),67(v),69(v) 97(v),45(g),41(r),38(r) 98(v) 28. BD ( 3) C 7- C 8 1.70822 -0.26226 35(v),40(v),99(v),72(v) 73(v) ------ non-Lewis ---------------------------------- 29. BD*( 1) C 1- O 2 0.00854 0.28617 30. BD*( 1) C 1- H 12 0.01824 0.43834 31. BD*( 1) C 1- H 13 0.01824 0.43834 32. BD*( 1) C 1- H 14 0.00739 0.45814 33. BD*( 1) O 2- C 3 0.04707 0.38278 34. BD*( 1) C 3- C 4 0.02701 0.53958 35. BD*( 2) C 3- C 4 0.40118 0.02182 36. BD*( 1) C 3- C 8 0.04213 0.53135 37. BD*( 1) C 4- C 5 0.01024 0.57673 38. BD*( 1) C 4- H 11 0.01095 0.47990 39. BD*( 1) C 5- C 6 0.01699 0.53997 40. BD*( 2) C 5- C 6 0.38356 0.02130 41. BD*( 1) C 5- H 10 0.01160 0.47624 42. BD*( 1) C 6- C 7 0.01613 0.57518 43. BD*( 1) C 6- H 9 0.01843 0.47707 44. BD*( 1) C 7- C 8 0.01423 0.74429 45. BD*( 2) C 7- C 8 0.08447 0.14007 46. BD*( 3) C 7- C 8 0.27329 0.10463 47. RY ( 1) C 1 0.00230 1.08341 48. RY ( 2) C 1 0.00159 0.77012 49. RY ( 3) C 1 0.00124 2.00210 50. RY ( 4) C 1 0.00026 0.59738 51. RY ( 5) C 1 0.00026 1.77644 52. RY ( 6) C 1 0.00012 1.42354 53. RY ( 7) C 1 0.00001 3.15058 54. RY ( 8) C 1 0.00000 2.09857 55. RY ( 9) C 1 0.00000 1.92938 56. RY (10) C 1 0.00000 2.63741 57. RY ( 1) O 2 0.00231 1.05754 58. RY ( 2) O 2 0.00219 1.14033 59. RY ( 3) O 2 0.00047 1.87055 60. RY ( 4) O 2 0.00035 2.11845 61. RY ( 5) O 2 0.00020 1.95912 62. RY ( 6) O 2 0.00007 2.87976 63. RY ( 7) O 2 0.00001 2.61883 64. RY ( 8) O 2 0.00001 1.87964 65. RY ( 9) O 2 0.00001 2.52586 66. RY (10) O 2 0.00001 2.27907 67. RY ( 1) C 3 0.00729 1.01971 68. RY ( 2) C 3 0.00439 1.04529 69. RY ( 3) C 3 0.00316 1.56378 70. RY ( 4) C 3 0.00212 1.99486 71. RY ( 5) C 3 0.00078 2.33285 72. RY ( 6) C 3 0.00075 1.91669 73. RY ( 7) C 3 0.00043 0.65975 74. RY ( 8) C 3 0.00016 2.59413 75. RY ( 9) C 3 0.00003 3.34629 76. RY (10) C 3 0.00000 2.35644 77. RY ( 1) C 4 0.00393 1.25450 78. RY ( 2) C 4 0.00264 0.75968 79. RY ( 3) C 4 0.00070 1.09433 80. RY ( 4) C 4 0.00066 0.98186 81. RY ( 5) C 4 0.00053 1.60458 82. RY ( 6) C 4 0.00010 2.26781 83. RY ( 7) C 4 0.00004 4.20042 84. RY ( 8) C 4 0.00003 1.77683 85. RY ( 9) C 4 0.00003 2.18694 86. RY (10) C 4 0.00000 2.33664 87. RY ( 1) C 5 0.00413 1.26354 88. RY ( 2) C 5 0.00214 0.74620 89. RY ( 3) C 5 0.00093 1.89377 90. RY ( 4) C 5 0.00053 1.09735 91. RY ( 5) C 5 0.00032 0.81050 92. RY ( 6) C 5 0.00010 2.21912 93. RY ( 7) C 5 0.00003 4.19957 94. RY ( 8) C 5 0.00001 2.12971 95. RY ( 9) C 5 0.00000 1.63027 96. RY (10) C 5 0.00000 2.27741 97. RY ( 1) C 6 0.00407 1.15745 98. RY ( 2) C 6 0.00262 0.80184 99. RY ( 3) C 6 0.00098 0.67809 100. RY ( 4) C 6 0.00054 1.89442 101. RY ( 5) C 6 0.00051 1.31302 102. RY ( 6) C 6 0.00006 3.15223 103. RY ( 7) C 6 0.00004 2.23056 104. RY ( 8) C 6 0.00000 2.80451 105. RY ( 9) C 6 0.00000 1.79083 106. RY (10) C 6 0.00000 2.39988 107. RY ( 1) C 7 0.00410 0.77026 108. RY ( 2) C 7 0.00199 0.95245 109. RY ( 3) C 7 0.00112 2.04358 110. RY ( 4) C 7 0.00037 0.80035 111. RY ( 5) C 7 0.00020 1.29156 112. RY ( 6) C 7 0.00009 2.05182 113. RY ( 7) C 7 0.00003 3.97854 114. RY ( 8) C 7 0.00001 2.24360 115. RY ( 9) C 7 0.00001 1.65540 116. RY (10) C 7 0.00000 2.51631 117. RY ( 1) C 8 0.00320 0.89009 118. RY ( 2) C 8 0.00175 0.71748 119. RY ( 3) C 8 0.00106 1.02796 120. RY ( 4) C 8 0.00038 1.61773 121. RY ( 5) C 8 0.00027 1.22693 122. RY ( 6) C 8 0.00006 2.55675 123. RY ( 7) C 8 0.00002 2.50962 124. RY ( 8) C 8 0.00002 1.87091 125. RY ( 9) C 8 0.00001 3.76572 126. RY (10) C 8 0.00000 2.32076 127. RY ( 1) H 9 0.00081 0.55639 128. RY ( 1) H 10 0.00073 0.57546 129. RY ( 1) H 11 0.00096 0.58800 130. RY ( 1) H 12 0.00164 0.65515 131. RY ( 1) H 13 0.00164 0.65515 132. RY ( 1) H 14 0.00050 0.60363 ------------------------------- Total Lewis 54.51317 ( 97.3450%) Valence non-Lewis 1.40969 ( 2.5173%) Rydberg non-Lewis 0.07714 ( 0.1377%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 D 3 4 S 3 8 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 T 7 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.07754770 2 7 0 84 0 2.519 1.351 2 33/95 0.07548957 32 354 0 0 0 0.181 0.074 QPNRT(33/95): D(0)=0.10616693; D(w)=0.07548957; dbmax=0.181; dbrms=0.074 Timing(sec): search=2.08; Gram matrix=0.16; minimize=0.01; other=0.14 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 1 1 1 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 1 0 0 0 5. C 0 0 0 1 0 2 0 0 0 1 0 0 0 0 6. C 0 0 0 0 2 0 1 0 1 0 0 0 0 0 7. C 0 0 0 0 0 1 0 3 0 0 0 0 0 0 8. C 0 0 1 0 0 0 3 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 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 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 25.87 2 25.03 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 5.86 O 2- C 3, ( C 3- C 4), ( O 2), C 4 4 5.08 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 8 5 4.59 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 5 6 3.59 ( C 3- C 8), ( C 7- C 8), C 3, C 8 7 3.31 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7 8 3.09 O 2- C 3, ( C 3- C 8), ( O 2), C 8 9 1.75 C 1- O 2, ( C 1- H 14), ( O 2- C 3), C 3 10 1.72 C 1- O 2, ( C 1- H 13), ( O 2), H 13 11 1.72 C 1- O 2, ( C 1- H 12), ( O 2), H 12 12 1.70 C 5- C 6, ( C 5- H 10), ( C 6- C 7), H 10 13 1.58 ( C 4- C 5), C 5- C 6, ( C 6- H 9), H 9 14 1.50 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8 15 1.47 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8 16 1.47 ( C 6- C 7), ( C 7- C 8), C 6, C 7 17 1.43 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 4 18 1.03 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 11), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 11 19 0.95 C 5- C 6, ( C 5- H 10), ( C 6- C 7), C 7 20 0.91 ( C 1- O 2), O 2- C 3, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4 21 0.91 C 1- O 2, ( C 1- H 14), ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3 22 0.88 C 1- O 2, ( C 1- H 12), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 12 23 0.88 C 1- O 2, ( C 1- H 13), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 13 24 0.80 C 3- C 4, ( C 3- C 8), ( C 4- H 11), H 11 25 0.62 ( C 3- C 8), ( C 7- C 8), C 7, C 8 26 0.60 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 10), C 6- C 7, ( C 7- C 8), C 3 27 0.60 ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 4 28 0.39 ( O 2- C 3), C 3- C 4, ( C 4- C 5), O 2 29 0.22 ( C 1- O 2), O 2- C 3, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1 30 0.14 ( O 2- C 3), C 3- C 4, ( C 4- H 11), O 2 31 0.14 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), O 2 32 0.13 ( C 4- C 5), ( C 5- C 6), C 4, C 5 others 0.08 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0022 1.0671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0671 1.8147 1.1183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6358 --- 0.6657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4312 --- 0.4525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.1183 0.0685 1.4091 0.0000 0.0000 0.0000 1.3979 0.0000 c 0.0000 0.6657 --- 1.3608 0.0000 0.0000 0.0000 1.3768 0.0000 i 0.0000 0.4525 --- 0.0483 0.0000 0.0000 0.0000 0.0211 0.0000 4. C t 0.0000 0.0000 1.4091 0.0900 1.4697 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3608 --- 1.4331 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0483 --- 0.0366 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4697 0.0472 1.4808 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4331 --- 1.3987 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0366 --- 0.0820 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4808 0.0147 1.5147 0.0000 0.9783 c 0.0000 0.0000 0.0000 0.0000 1.3987 --- 1.4381 0.0000 0.7215 i 0.0000 0.0000 0.0000 0.0000 0.0820 --- 0.0766 0.0000 0.2568 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.5147 0.0634 2.3379 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4381 --- 2.1967 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0766 --- 0.1411 0.0000 8. C t 0.0000 0.0000 1.3979 0.0000 0.0000 0.0000 2.3379 0.1535 0.0000 c 0.0000 0.0000 1.3768 0.0000 0.0000 0.0000 2.1967 --- 0.0000 i 0.0000 0.0000 0.0211 0.0000 0.0000 0.0000 0.1411 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9783 0.0000 0.0000 0.0158 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7215 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2568 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9674 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7288 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2387 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7327 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2475 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.9741 0.9741 0.9734 c 0.0000 0.0000 0.7564 0.7564 0.7499 i 0.0000 0.0000 0.2177 0.2177 0.2236 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9803 0.0000 0.0000 0.0000 c 0.0000 0.7327 0.0000 0.0000 0.0000 i 0.0000 0.2475 0.0000 0.0000 0.0000 5. C t 0.9674 0.0000 0.0000 0.0000 0.0000 c 0.7288 0.0000 0.0000 0.0000 0.0000 i 0.2387 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0170 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0183 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0259 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0259 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9887 2.8984 1.0902 7.9817 2. O 2.1853 1.3016 0.8838 8.0000 3. C 3.9253 3.4034 0.5219 7.9875 4. C 3.8590 3.5267 0.3323 7.8980 5. C 3.9179 3.5606 0.3573 7.9302 6. C 3.9738 3.5584 0.4154 7.9769 7. C 3.8526 3.6349 0.2177 7.8321 8. C 3.7358 3.5735 0.1622 7.7785 9. H 0.9783 0.7215 0.2568 1.9881 10. H 0.9674 0.7288 0.2387 1.9690 11. H 0.9803 0.7327 0.2475 1.9971 12. H 0.9741 0.7564 0.2177 2.0000 13. H 0.9741 0.7564 0.2177 2.0000 14. H 0.9734 0.7499 0.2236 1.9468 $NRTSTR STR ! Wgt=25.87%; rhoNL=1.48683; D(0)=0.10617 LONE 2 2 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 D 3 4 S 3 8 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 T 7 8 END END STR ! Wgt=25.03%; rhoNL=1.59969; D(0)=0.11012 LONE 2 2 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 3 4 D 3 8 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 D 7 8 END END STR ! Wgt=5.86%; rhoNL=1.93642; D(0)=0.12115 LONE 2 1 4 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 D 2 3 S 3 4 S 3 8 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 T 7 8 END END STR ! Wgt=5.08%; rhoNL=2.03861; D(0)=0.12430 LONE 2 1 8 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 D 2 3 S 3 4 S 3 8 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 D 7 8 END END STR ! Wgt=4.59%; rhoNL=3.34746; D(0)=0.15927 LONE 2 2 5 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 3 4 D 3 8 D 4 5 S 4 11 S 5 10 T 6 7 S 6 9 S 7 8 END END STR ! Wgt=3.59%; rhoNL=3.12802; D(0)=0.15396 LONE 2 2 3 1 8 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 D 3 4 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 D 7 8 END END STR ! Wgt=3.31%; rhoNL=3.40214; D(0)=0.16057 LONE 2 2 7 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 T 3 8 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 END END STR ! Wgt=3.09%; rhoNL=2.59181; D(0)=0.14015 LONE 2 1 8 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 D 2 3 D 3 4 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 T 7 8 END END STR ! Wgt=1.75%; rhoNL=3.39663; D(0)=0.16044 LONE 2 2 3 1 END BOND D 1 2 S 1 12 S 1 13 D 3 4 S 3 8 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 T 7 8 END END STR ! Wgt=1.72%; rhoNL=2.73633; D(0)=0.14400 LONE 2 1 13 1 END BOND D 1 2 S 1 12 S 1 14 S 2 3 D 3 4 S 3 8 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 T 7 8 END END STR ! Wgt=1.72%; rhoNL=2.73633; D(0)=0.14400 LONE 2 1 12 1 END BOND D 1 2 S 1 13 S 1 14 S 2 3 D 3 4 S 3 8 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 T 7 8 END END STR ! Wgt=1.70%; rhoNL=3.42095; D(0)=0.16101 LONE 2 2 10 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 D 3 4 S 3 8 S 4 5 S 4 11 T 5 6 S 6 9 T 7 8 END END STR ! Wgt=1.58%; rhoNL=3.43296; D(0)=0.16129 LONE 2 2 9 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 D 3 4 S 3 8 S 4 11 T 5 6 S 5 10 S 6 7 T 7 8 END END STR ! Wgt=1.50%; rhoNL=3.48071; D(0)=0.16241 LONE 2 2 8 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 3 4 D 3 8 D 4 5 S 4 11 S 5 10 T 6 7 S 6 9 S 7 8 END END STR ! Wgt=1.47%; rhoNL=3.23954; D(0)=0.15668 LONE 2 2 8 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 3 4 D 3 8 D 4 5 S 4 11 S 5 10 T 6 7 S 6 9 S 7 8 END END STR ! Wgt=1.47%; rhoNL=3.41093; D(0)=0.16077 LONE 2 2 6 1 7 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 D 3 4 S 3 8 S 4 5 S 4 11 D 5 6 S 5 10 S 6 9 D 7 8 END END STR ! Wgt=1.43%; rhoNL=3.27101; D(0)=0.15744 LONE 2 2 4 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 T 3 8 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 END END STR ! Wgt=1.03%; rhoNL=3.51031; D(0)=0.16310 LONE 2 2 11 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 3 4 D 3 8 T 4 5 S 5 10 D 6 7 S 6 9 D 7 8 END END $END NBO analysis completed in 2.96 CPU seconds (3 wall seconds) Maximum scratch memory used by NBO was 52592845 words (401.25 MB) Maximum scratch memory used by G16NBO was 35356 words (0.27 MB) Opening RunExU unformatted file "/scratch/webmo-13362/574844/Gau-22273.EUF" Read unf file /scratch/webmo-13362/574844/Gau-22273.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H6O 2-methoxybenzyne Cs NAtoms= 14 NBasis= 132 NBsUse= 132 ICharg= 0 Multip= 1 NE= 56 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 14 LenBuf= 4000 NRI=1 N= 14 Recovered energy= -345.438799224 dipole= -0.010604530555 0.056351460476 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C7H6O1\BESSELMAN\16-Feb-2021\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C7H6O 2-methoxybenzyne Cs\\0,1\C\O,1,1.424083518\C,2,1.351876498,1,115 .7985076\C,3,1.417157961,2,118.9250444,1,180.,0\C,4,1.40006491,3,121.7 902851,2,180.,0\C,5,1.418190474,4,122.7843903,3,0.,0\C,6,1.372901372,5 ,107.3896393,4,0.,0\C,3,1.397280034,4,113.9663845,5,0.,0\H,6,1.0825244 09,7,128.8344378,8,180.,0\H,5,1.088160598,4,118.8424534,3,180.,0\H,4,1 .086240114,5,120.0746929,6,180.,0\H,1,1.096666677,2,110.8943577,3,-60. 60630938,0\H,1,1.096666677,2,110.8943577,3,60.60630938,0\H,1,1.0912935 ,2,106.1501482,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-345.4 387992\RMSD=4.121e-09\Dipole=-0.0568532,0.,-0.0074601\Quadrupole=0.001 6564,-3.5907518,3.5890954,0.,3.5648211,0.\PG=CS [SG(C7H4O1),X(H2)]\\@ The archive entry for this job was punched. REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 1 minutes 42.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 16 21:29:57 2021.