Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/54322/Gau-28561.inp" -scrdir="/scratch/webmo-13362/54322/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28562. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------- C7H8O anisole 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 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 8 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.41761 B2 1.36693 B3 1.39988 B4 1.39887 B5 1.39271 B6 1.39954 B7 1.40303 B8 1.0857 B9 1.08697 B10 1.0861 B11 1.0871 B12 1.08411 B13 1.09168 B14 1.09835 B15 1.09835 A1 118.19535 A2 124.59344 A3 119.44159 A4 120.9678 A5 119.17451 A6 119.83079 A7 118.44293 A8 119.33649 A9 120.41509 A10 120.05442 A11 120.99994 A12 105.95696 A13 111.64321 A14 111.64321 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 -61.17739 D13 61.17739 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 1.417608 3 6 0 1.204728 0.000000 2.063452 4 6 0 2.449683 0.000000 1.423324 5 6 0 3.618240 0.000000 2.192301 6 6 0 3.560419 0.000000 3.583806 7 6 0 2.311156 0.000000 4.214721 8 6 0 1.140604 0.000000 3.465016 9 1 0 0.163318 0.000000 3.937946 10 1 0 2.248550 0.000000 5.299882 11 1 0 4.473464 0.000000 4.171994 12 1 0 4.580967 0.000000 1.687394 13 1 0 2.521318 0.000000 0.341585 14 1 0 -1.049620 0.000000 -0.300121 15 1 0 0.492181 0.894438 -0.405099 16 1 0 0.492181 -0.894438 -0.405099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417608 0.000000 3 C 2.389394 1.366925 0.000000 4 C 2.833161 2.449690 1.399884 0.000000 5 C 4.230584 3.700244 2.416948 1.398875 0.000000 6 C 5.051757 4.167613 2.803704 2.429283 1.392706 7 C 4.806799 3.628399 2.419119 2.794832 2.408038 8 C 3.647919 2.343685 1.403031 2.425324 2.785406 9 H 3.941331 2.525624 2.144356 3.398645 3.870886 10 H 5.757145 4.486427 3.400594 3.881772 3.396043 11 H 6.116977 5.253429 3.889805 3.413337 2.156523 12 H 4.881860 4.588904 3.397118 2.147581 1.087095 13 H 2.544352 2.741327 2.167541 1.084109 2.151369 14 H 1.091684 2.013031 3.266276 3.900690 5.291604 15 H 1.098347 2.089144 2.720567 2.823998 4.161580 16 H 1.098347 2.089144 2.720567 2.823998 4.161580 6 7 8 9 10 6 C 0.000000 7 C 1.399540 0.000000 8 C 2.422730 1.390053 0.000000 9 H 3.415510 2.165597 1.085702 0.000000 10 H 2.160073 1.086965 2.143426 2.490594 0.000000 11 H 1.086101 2.162731 3.407019 4.316496 2.494469 12 H 2.153578 3.396973 3.872472 4.957883 4.300028 13 H 3.404663 3.878834 3.414996 4.300462 4.965794 14 H 6.028047 5.628375 4.355839 4.408223 6.499073 15 H 5.111308 5.044940 4.024706 4.446370 6.035864 16 H 5.111308 5.044940 4.024706 4.446370 6.035864 11 12 13 14 15 11 H 0.000000 12 H 2.486924 0.000000 13 H 4.299175 2.460356 0.000000 14 H 7.106635 5.971073 3.628138 0.000000 15 H 6.131917 4.679392 2.339862 1.785550 0.000000 16 H 6.131917 4.679392 2.339862 1.785550 1.788876 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 1.698781 2.209996 0.000000 2 8 0 0.325760 1.857255 0.000000 3 6 0 0.000000 0.529714 0.000000 4 6 0 0.929774 -0.516802 0.000000 5 6 0 0.475753 -1.839948 0.000000 6 6 0 -0.886372 -2.130192 0.000000 7 6 0 -1.808296 -1.077210 0.000000 8 6 0 -1.373438 0.243073 0.000000 9 1 0 -2.074669 1.071942 0.000000 10 1 0 -2.874904 -1.286592 0.000000 11 1 0 -1.228868 -3.160877 0.000000 12 1 0 1.204335 -2.646760 0.000000 13 1 0 1.995315 -0.317016 0.000000 14 1 0 1.728286 3.301281 0.000000 15 1 0 2.213607 1.834096 0.894438 16 1 0 2.213607 1.834096 -0.894438 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0357193 1.5601565 1.2002480 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 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 102 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1976957534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 136 RedAO= T EigKep= 6.82D-04 NBF= 102 34 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 102 34 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (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') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=66613710. 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) = -346.771316426 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0096 ********************************************************************** 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") (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') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17469 -10.24327 -10.23953 -10.18755 -10.18626 Alpha occ. eigenvalues -- -10.18413 -10.18002 -10.17898 -1.06039 -0.84360 Alpha occ. eigenvalues -- -0.75151 -0.73981 -0.69125 -0.60415 -0.58555 Alpha occ. eigenvalues -- -0.53164 -0.48103 -0.47292 -0.46590 -0.44241 Alpha occ. eigenvalues -- -0.41857 -0.40877 -0.37241 -0.36240 -0.35278 Alpha occ. eigenvalues -- -0.32222 -0.31490 -0.24605 -0.21515 Alpha virt. eigenvalues -- 0.00402 0.01799 0.09142 0.10824 0.13253 Alpha virt. eigenvalues -- 0.14874 0.15681 0.16644 0.16895 0.17364 Alpha virt. eigenvalues -- 0.19110 0.20215 0.25698 0.30471 0.30851 Alpha virt. eigenvalues -- 0.34389 0.36204 0.46885 0.50518 0.52364 Alpha virt. eigenvalues -- 0.52416 0.55499 0.55567 0.58107 0.59661 Alpha virt. eigenvalues -- 0.60392 0.60956 0.61830 0.61897 0.62392 Alpha virt. eigenvalues -- 0.64118 0.66933 0.68577 0.74538 0.76023 Alpha virt. eigenvalues -- 0.83654 0.84315 0.84731 0.85267 0.85887 Alpha virt. eigenvalues -- 0.87021 0.91324 0.92227 0.93970 0.94966 Alpha virt. eigenvalues -- 0.96951 1.02787 1.04863 1.04969 1.09978 Alpha virt. eigenvalues -- 1.10849 1.17742 1.20841 1.25603 1.29193 Alpha virt. eigenvalues -- 1.32720 1.36877 1.42596 1.44497 1.45899 Alpha virt. eigenvalues -- 1.46138 1.49601 1.51725 1.52865 1.68785 Alpha virt. eigenvalues -- 1.76690 1.82185 1.83207 1.87668 1.89769 Alpha virt. eigenvalues -- 1.96182 1.96994 1.98113 2.01798 2.07084 Alpha virt. eigenvalues -- 2.08886 2.10340 2.14162 2.15455 2.15732 Alpha virt. eigenvalues -- 2.23530 2.24332 2.27460 2.31375 2.35430 Alpha virt. eigenvalues -- 2.37008 2.51774 2.54602 2.59447 2.62632 Alpha virt. eigenvalues -- 2.66517 2.67283 2.73233 2.74646 2.78763 Alpha virt. eigenvalues -- 2.88889 2.98865 3.17218 3.42688 4.05273 Alpha virt. eigenvalues -- 4.09513 4.12021 4.20317 4.30699 4.34484 Alpha virt. eigenvalues -- 4.44013 4.74296 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17469 -10.24327 -10.23953 -10.18755 -10.18626 1 1 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3PY -0.00061 0.00333 0.00004 0.00324 0.00421 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00002 0.00002 0.00000 -0.00074 -0.00070 86 4YY 0.00001 -0.00003 0.00000 -0.00052 -0.00063 87 4ZZ 0.00004 -0.00015 -0.00001 -0.00053 -0.00056 88 4XY 0.00001 -0.00002 -0.00001 0.00001 0.00013 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00001 0.00005 0.00001 0.00623 0.99108 92 2S 0.00004 0.00014 0.00007 0.00038 0.04962 93 2PX 0.00004 -0.00008 -0.00001 -0.00005 0.00020 94 2PY 0.00004 -0.00008 -0.00008 0.00005 0.00007 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00078 -0.00666 -0.00120 -0.00385 -0.01873 97 3PX 0.00030 -0.00311 -0.00069 -0.00199 -0.00457 98 3PY -0.00014 -0.00095 -0.00038 -0.00058 -0.00091 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00001 0.00004 0.00001 0.00001 -0.00927 101 4YY 0.00004 0.00005 -0.00003 -0.00003 -0.00913 102 4ZZ 0.00004 0.00001 0.00001 -0.00004 -0.00950 103 4XY -0.00001 0.00004 -0.00003 -0.00003 -0.00003 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00001 0.00383 -0.00004 -0.00027 0.04524 107 2S 0.00015 -0.00054 -0.00021 -0.00022 0.00158 108 2PX 0.00002 -0.00031 0.00006 -0.00004 0.00008 109 2PY 0.00001 0.00002 0.00009 0.00003 0.00036 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00073 0.01034 0.00359 0.00290 0.00835 112 3PX -0.00091 0.00456 0.00152 0.00100 0.00164 113 3PY 0.00103 -0.00468 -0.00095 -0.00170 -0.00378 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00010 -0.00038 0.00001 -0.00001 -0.00070 116 4YY -0.00007 -0.00031 0.00002 0.00001 -0.00081 117 4ZZ 0.00002 -0.00030 -0.00007 -0.00008 -0.00066 118 4XY 0.00000 -0.00019 0.00002 0.00001 -0.00010 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00017 0.00005 0.00007 0.00001 122 2S -0.00066 0.00170 0.00039 0.00051 0.00082 123 10 H 1S 0.00001 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00004 -0.00011 0.00004 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00012 0.00008 -0.00008 0.00017 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00012 0.00008 -0.00008 0.00017 0.00000 116 117 118 119 120 116 4YY 0.00111 117 4ZZ 0.00001 0.00092 118 4XY 0.00000 0.00000 0.00148 119 4XZ 0.00000 0.00000 0.00000 0.00049 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 121 9 H 1S 0.00186 -0.00071 0.00426 0.00000 0.00000 122 2S 0.00225 -0.00067 0.00095 0.00000 0.00000 123 10 H 1S -0.00003 0.00000 0.00010 0.00000 0.00000 124 2S -0.00057 0.00009 0.00035 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00002 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 9 H 1S 0.21574 122 2S 0.11040 0.15773 123 10 H 1S -0.00001 -0.00089 0.21761 124 2S -0.00090 -0.00470 0.11320 0.15575 125 11 H 1S 0.00000 0.00000 -0.00001 -0.00081 0.21716 126 2S 0.00000 -0.00015 -0.00081 -0.00393 0.11407 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 128 2S 0.00000 0.00002 0.00000 -0.00020 -0.00084 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00016 0.00000 0.00001 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00003 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00003 0.00000 0.00000 0.00000 126 127 128 129 130 126 2S 0.15819 127 12 H 1S -0.00081 0.21763 128 2S -0.00392 0.11333 0.15562 129 13 H 1S 0.00000 -0.00002 -0.00093 0.21740 130 2S -0.00017 -0.00086 -0.00407 0.11207 0.15812 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 132 2S 0.00000 0.00000 0.00000 0.00002 -0.00010 133 15 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00037 134 2S 0.00000 0.00000 0.00000 -0.00021 0.00163 135 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00037 136 2S 0.00000 0.00000 0.00000 -0.00021 0.00163 131 132 133 134 135 131 14 H 1S 0.21585 132 2S 0.10132 0.12127 133 15 H 1S -0.00047 -0.00641 0.21646 134 2S -0.00695 -0.01822 0.11121 0.16345 135 16 H 1S -0.00047 -0.00641 -0.00054 -0.00902 0.21646 136 2S -0.00695 -0.01822 -0.00902 -0.03154 0.11121 136 136 2S 0.16345 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.68795 3 2PX 0.58167 4 2PY 0.74352 5 2PZ 0.74897 6 3S 0.57859 7 3PX 0.15887 8 3PY 0.33879 9 3PZ 0.33111 10 4XX 0.00716 11 4YY 0.00930 12 4ZZ 0.00494 13 4XY 0.00946 14 4XZ 0.01829 15 4YZ 0.00369 16 2 O 1S 1.99216 17 2S 0.89013 18 2PX 0.90448 19 2PY 0.90739 20 2PZ 1.11731 21 3S 1.02451 22 3PX 0.47126 23 3PY 0.50224 24 3PZ 0.68675 25 4XX 0.00561 26 4YY 0.00639 27 4ZZ -0.01550 28 4XY 0.00557 29 4XZ 0.00353 30 4YZ 0.00479 31 3 C 1S 1.99203 32 2S 0.71894 33 2PX 0.78882 34 2PY 0.64601 35 2PZ 0.58915 36 3S 0.39007 37 3PX 0.07025 38 3PY 0.02995 39 3PZ 0.37083 40 4XX 0.00245 41 4YY 0.01144 42 4ZZ -0.02601 43 4XY 0.01976 44 4XZ 0.00704 45 4YZ 0.01534 46 4 C 1S 1.99183 47 2S 0.70279 48 2PX 0.74375 49 2PY 0.75244 50 2PZ 0.60253 51 3S 0.50232 52 3PX 0.20207 53 3PY 0.21464 54 3PZ 0.47428 55 4XX 0.01308 56 4YY 0.00133 57 4ZZ -0.02448 58 4XY 0.01154 59 4XZ 0.00211 60 4YZ 0.00573 61 5 C 1S 1.99189 62 2S 0.71137 63 2PX 0.76078 64 2PY 0.75001 65 2PZ 0.56041 66 3S 0.52004 67 3PX 0.19395 68 3PY 0.21474 69 3PZ 0.42366 70 4XX 0.00480 71 4YY 0.00604 72 4ZZ -0.02468 73 4XY 0.01472 74 4XZ 0.00478 75 4YZ 0.00425 76 6 C 1S 1.99185 77 2S 0.70696 78 2PX 0.75493 79 2PY 0.74702 80 2PZ 0.58305 81 3S 0.50735 82 3PX 0.17678 83 3PY 0.21313 84 3PZ 0.44333 85 4XX 0.00093 86 4YY 0.01274 87 4ZZ -0.02432 88 4XY 0.01207 89 4XZ 0.00549 90 4YZ 0.00237 91 7 C 1S 1.99189 92 2S 0.71141 93 2PX 0.75235 94 2PY 0.76134 95 2PZ 0.55898 96 3S 0.52081 97 3PX 0.22930 98 3PY 0.17267 99 3PZ 0.42431 100 4XX 0.01387 101 4YY 0.00080 102 4ZZ -0.02466 103 4XY 0.01095 104 4XZ 0.00208 105 4YZ 0.00692 106 8 C 1S 1.99186 107 2S 0.70678 108 2PX 0.74088 109 2PY 0.76268 110 2PZ 0.59149 111 3S 0.51956 112 3PX 0.21148 113 3PY 0.19045 114 3PZ 0.44758 115 4XX 0.00439 116 4YY 0.00814 117 4ZZ -0.02436 118 4XY 0.01274 119 4XZ 0.00406 120 4YZ 0.00383 121 9 H 1S 0.53007 122 2S 0.33378 123 10 H 1S 0.53374 124 2S 0.33709 125 11 H 1S 0.53342 126 2S 0.34216 127 12 H 1S 0.53390 128 2S 0.33801 129 13 H 1S 0.53327 130 2S 0.33755 131 14 H 1S 0.53159 132 2S 0.29975 133 15 H 1S 0.53173 134 2S 0.31724 135 16 H 1S 0.53173 136 2S 0.31724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892576 0.249650 -0.042998 -0.006569 0.000286 0.000006 2 O 0.249650 8.200649 0.278352 -0.061644 0.003833 0.000191 3 C -0.042998 0.278352 4.503957 0.477709 0.001570 -0.039311 4 C -0.006569 -0.061644 0.477709 5.095668 0.503079 -0.037159 5 C 0.000286 0.003833 0.001570 0.503079 4.856421 0.558136 6 C 0.000006 0.000191 -0.039311 -0.037159 0.558136 4.863856 7 C -0.000134 0.003058 -0.012634 -0.040209 -0.026198 0.541785 8 C 0.004215 -0.054265 0.541524 -0.071509 -0.037746 -0.037863 9 H -0.000213 -0.000024 -0.037773 0.007565 -0.000001 0.005042 10 H 0.000003 -0.000060 0.004313 0.000507 0.005010 -0.043868 11 H 0.000000 0.000002 0.000617 0.005066 -0.043164 0.360026 12 H -0.000008 -0.000051 0.003191 -0.039958 0.356617 -0.041634 13 H 0.006246 -0.008004 -0.046966 0.353736 -0.040788 0.004497 14 H 0.386166 -0.033722 0.003221 0.000261 0.000001 0.000000 15 H 0.362429 -0.035671 -0.004349 0.004704 -0.000154 -0.000007 16 H 0.362429 -0.035671 -0.004349 0.004704 -0.000154 -0.000007 7 8 9 10 11 12 1 C -0.000134 0.004215 -0.000213 0.000003 0.000000 -0.000008 2 O 0.003058 -0.054265 -0.000024 -0.000060 0.000002 -0.000051 3 C -0.012634 0.541524 -0.037773 0.004313 0.000617 0.003191 4 C -0.040209 -0.071509 0.007565 0.000507 0.005066 -0.039958 5 C -0.026198 -0.037746 -0.000001 0.005010 -0.043164 0.356617 6 C 0.541785 -0.037863 0.005042 -0.043868 0.360026 -0.041634 7 C 4.848871 0.541692 -0.043552 0.358733 -0.043589 0.004703 8 C 0.541692 4.971483 0.345302 -0.041324 0.004611 0.000777 9 H -0.043552 0.345302 0.594276 -0.006499 -0.000154 0.000015 10 H 0.358733 -0.041324 -0.006499 0.599758 -0.005552 -0.000202 11 H -0.043589 0.004611 -0.000154 -0.005552 0.603475 -0.005585 12 H 0.004703 0.000777 0.000015 -0.000202 -0.005585 0.599908 13 H 0.000498 0.004664 -0.000162 0.000015 -0.000171 -0.005872 14 H 0.000003 -0.000118 -0.000031 0.000000 0.000000 0.000000 15 H 0.000000 0.000046 0.000030 0.000000 0.000000 0.000003 16 H 0.000000 0.000046 0.000030 0.000000 0.000000 0.000003 13 14 15 16 1 C 0.006246 0.386166 0.362429 0.362429 2 O -0.008004 -0.033722 -0.035671 -0.035671 3 C -0.046966 0.003221 -0.004349 -0.004349 4 C 0.353736 0.000261 0.004704 0.004704 5 C -0.040788 0.000001 -0.000154 -0.000154 6 C 0.004497 0.000000 -0.000007 -0.000007 7 C 0.000498 0.000003 0.000000 0.000000 8 C 0.004664 -0.000118 0.000046 0.000046 9 H -0.000162 -0.000031 0.000030 0.000030 10 H 0.000015 0.000000 0.000000 0.000000 11 H -0.000171 0.000000 0.000000 0.000000 12 H -0.005872 0.000000 0.000003 0.000003 13 H 0.599659 -0.000096 0.001785 0.001785 14 H -0.000096 0.539750 -0.032045 -0.032045 15 H 0.001785 -0.032045 0.602320 -0.050125 16 H 0.001785 -0.032045 -0.050125 0.602320 Mulliken charges: 1 1 C -0.214081 2 O -0.506621 3 C 0.373928 4 C -0.195952 5 C -0.136746 6 C -0.133689 7 C -0.133028 8 C -0.171533 9 H 0.136149 10 H 0.129167 11 H 0.124419 12 H 0.128095 13 H 0.129176 14 H 0.168652 15 H 0.151033 16 H 0.151033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256637 2 O -0.506621 3 C 0.373928 4 C -0.066776 5 C -0.008652 6 C -0.009270 7 C -0.003862 8 C -0.035385 Electronic spatial extent (au): = 980.9736 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3047 Y= 0.1118 Z= 0.0000 Tot= 1.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3852 YY= -43.4870 ZZ= -50.0067 XY= 3.1385 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2411 YY= 1.1393 ZZ= -5.3804 XY= 3.1385 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9792 YYY= 6.3282 ZZZ= 0.0000 XYY= 8.0395 XXY= 6.9234 XXZ= 0.0000 XZZ= 3.1824 YZZ= 6.6641 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.8935 YYYY= -701.5190 ZZZZ= -56.8952 XXXY= -119.8636 XXXZ= 0.0000 YYYX= -106.2283 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0199 XXZZ= -95.7421 YYZZ= -144.4318 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -44.9650 N-N= 3.451976957534D+02 E-N=-1.496081281248D+03 KE= 3.434761145274D+02 Symmetry A' KE= 3.304675522910D+02 Symmetry A" KE= 1.300856223639D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.174693 29.024097 2 O -10.243272 15.884788 3 O -10.239529 15.884258 4 O -10.187545 15.879590 5 O -10.186255 15.879793 6 O -10.184134 15.880683 7 O -10.180015 15.880120 8 O -10.178977 15.881100 9 O -1.060393 2.519438 10 O -0.843603 1.534267 11 O -0.751510 1.646788 12 O -0.739810 1.627918 13 O -0.691251 1.636504 14 O -0.604155 1.458469 15 O -0.585550 1.594837 16 O -0.531643 1.292755 17 O -0.481025 1.429861 18 O -0.472920 1.430865 19 O -0.465899 1.236939 20 O -0.442409 1.237834 21 O -0.418568 1.292579 22 O -0.408774 1.406337 23 O -0.372408 1.091842 24 O -0.362398 1.503002 25 O -0.352780 1.557988 26 O -0.322223 1.869905 27 O -0.314897 1.519785 28 O -0.246054 1.119898 29 O -0.215153 1.535816 30 V 0.004021 1.349078 31 V 0.017988 1.527725 32 V 0.091416 1.087065 33 V 0.108235 1.065545 34 V 0.132530 1.702190 35 V 0.148744 1.027929 36 V 0.156814 1.002987 37 V 0.166435 1.161246 38 V 0.168946 1.262931 39 V 0.173637 1.650282 40 V 0.191102 1.165656 41 V 0.202147 1.246788 42 V 0.256980 2.291458 43 V 0.304711 1.609102 44 V 0.308515 1.547830 45 V 0.343893 1.723970 46 V 0.362037 1.935456 47 V 0.468849 1.616946 48 V 0.505178 2.266660 49 V 0.523644 1.940670 50 V 0.524163 2.341167 51 V 0.554991 1.798131 52 V 0.555673 1.732863 53 V 0.581074 2.504819 54 V 0.596611 2.267746 55 V 0.603916 2.044162 56 V 0.609562 2.559938 57 V 0.618296 2.004466 58 V 0.618970 2.066026 59 V 0.623924 2.130817 60 V 0.641181 2.321436 61 V 0.669333 2.219312 62 V 0.685774 2.191092 63 V 0.745383 2.321172 64 V 0.760228 2.195381 65 V 0.836542 2.787781 66 V 0.843149 2.780327 67 V 0.847314 2.773717 68 V 0.852667 2.565749 69 V 0.858866 2.547503 70 V 0.870214 2.579019 71 V 0.913239 2.613504 72 V 0.922268 2.552577 73 V 0.939700 2.606371 74 V 0.949662 2.715335 75 V 0.969512 2.347256 76 V 1.027874 2.493664 77 V 1.048628 3.401662 78 V 1.049685 2.432623 79 V 1.099780 2.206181 80 V 1.108488 2.455734 81 V 1.177423 2.392180 82 V 1.208412 2.396250 83 V 1.256031 2.401640 84 V 1.291931 2.457877 85 V 1.327201 2.882267 86 V 1.368772 2.530819 87 V 1.425965 2.598202 88 V 1.444974 2.602117 89 V 1.458986 2.599150 90 V 1.461377 2.571934 91 V 1.496012 2.669792 92 V 1.517252 2.688888 93 V 1.528648 2.681860 94 V 1.687850 2.929069 95 V 1.766897 3.031527 96 V 1.821851 3.160769 97 V 1.832073 3.289893 98 V 1.876678 3.102770 99 V 1.897687 3.145096 100 V 1.961820 3.145953 101 V 1.969938 3.563523 102 V 1.981126 3.496758 103 V 2.017985 3.572127 104 V 2.070839 3.745044 105 V 2.088860 3.854637 106 V 2.103395 3.386018 107 V 2.141624 3.569408 108 V 2.154545 3.367261 109 V 2.157323 3.567827 110 V 2.235298 3.449762 111 V 2.243315 3.674584 112 V 2.274604 3.534132 113 V 2.313753 3.559529 114 V 2.354300 3.849751 115 V 2.370077 3.621656 116 V 2.517743 4.129994 117 V 2.546020 3.822257 118 V 2.594472 4.060809 119 V 2.626320 4.379405 120 V 2.665168 4.478578 121 V 2.672831 3.952375 122 V 2.732327 4.523038 123 V 2.746459 4.499429 124 V 2.787630 4.473504 125 V 2.888892 4.713609 126 V 2.988649 4.804765 127 V 3.172175 5.018645 128 V 3.426885 5.260281 129 V 4.052732 10.426153 130 V 4.095135 10.207964 131 V 4.120212 10.196989 132 V 4.203169 10.260423 133 V 4.306988 10.511612 134 V 4.344840 10.290604 135 V 4.440125 10.577047 136 V 4.742965 10.559320 Total kinetic energy from orbitals= 3.434761145274D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/54322/Gau-28562.EIn" output file "/scratch/webmo-13362/54322/Gau-28562.EOu" message file "/scratch/webmo-13362/54322/Gau-28562.EMs" fchk file "/scratch/webmo-13362/54322/Gau-28562.EFC" mat. el file "/scratch/webmo-13362/54322/Gau-28562.EUF" Writing Wrt12E file "/scratch/webmo-13362/54322/Gau-28562.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 9316 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C7H8O anisole Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.23951 2 C 1 s Val( 2s) 1.10189 -0.21805 3 C 1 s Ryd( 3s) 0.00127 1.15895 4 C 1 s Ryd( 4s) 0.00003 4.20733 5 C 1 px Val( 2p) 0.77421 -0.04919 6 C 1 px Ryd( 3p) 0.00286 0.53533 7 C 1 py Val( 2p) 1.20329 -0.10306 8 C 1 py Ryd( 3p) 0.00237 0.77729 9 C 1 pz Val( 2p) 1.22271 -0.09928 10 C 1 pz Ryd( 3p) 0.00027 0.59317 11 C 1 dxy Ryd( 3d) 0.00101 1.97076 12 C 1 dxz Ryd( 3d) 0.00205 2.06874 13 C 1 dyz Ryd( 3d) 0.00062 1.87332 14 C 1 dx2y2 Ryd( 3d) 0.00198 2.23216 15 C 1 dz2 Ryd( 3d) 0.00126 2.09160 16 O 2 s Cor( 1s) 2.00000 -19.17466 17 O 2 s Val( 2s) 1.59166 -0.69429 18 O 2 s Ryd( 3s) 0.00075 2.29333 19 O 2 s Ryd( 4s) 0.00004 3.60134 20 O 2 px Val( 2p) 1.53188 -0.28789 21 O 2 px Ryd( 3p) 0.00114 1.43071 22 O 2 py Val( 2p) 1.54566 -0.29293 23 O 2 py Ryd( 3p) 0.00188 1.25252 24 O 2 pz Val( 2p) 1.84097 -0.29969 25 O 2 pz Ryd( 3p) 0.00211 1.06970 26 O 2 dxy Ryd( 3d) 0.00153 2.23308 27 O 2 dxz Ryd( 3d) 0.00092 1.91032 28 O 2 dyz Ryd( 3d) 0.00136 1.93249 29 O 2 dx2y2 Ryd( 3d) 0.00264 2.54737 30 O 2 dz2 Ryd( 3d) 0.00147 2.17200 31 C 3 s Cor( 1s) 2.00000 -10.24324 32 C 3 s Val( 2s) 0.83608 -0.06379 33 C 3 s Ryd( 3s) 0.00106 1.20352 34 C 3 s Ryd( 4s) 0.00013 4.00305 35 C 3 px Val( 2p) 1.06640 -0.01003 36 C 3 px Ryd( 3p) 0.00414 0.96163 37 C 3 py Val( 2p) 0.77978 0.02740 38 C 3 py Ryd( 3p) 0.00778 0.97528 39 C 3 pz Val( 2p) 0.98103 -0.10398 40 C 3 pz Ryd( 3p) 0.00063 0.65730 41 C 3 dxy Ryd( 3d) 0.00131 2.48206 42 C 3 dxz Ryd( 3d) 0.00072 1.93368 43 C 3 dyz Ryd( 3d) 0.00175 2.00054 44 C 3 dx2y2 Ryd( 3d) 0.00168 2.50374 45 C 3 dz2 Ryd( 3d) 0.00054 2.35397 46 C 4 s Cor( 1s) 2.00000 -10.18414 47 C 4 s Val( 2s) 0.96166 -0.08701 48 C 4 s Ryd( 3s) 0.00048 1.18152 49 C 4 s Ryd( 4s) 0.00008 4.13848 50 C 4 px Val( 2p) 1.19633 -0.04378 51 C 4 px Ryd( 3p) 0.00402 1.11288 52 C 4 py Val( 2p) 1.07920 -0.00497 53 C 4 py Ryd( 3p) 0.00315 0.81717 54 C 4 pz Val( 2p) 1.07690 -0.10327 55 C 4 pz Ryd( 3p) 0.00094 0.63853 56 C 4 dxy Ryd( 3d) 0.00090 2.40406 57 C 4 dxz Ryd( 3d) 0.00037 1.81194 58 C 4 dyz Ryd( 3d) 0.00049 1.93603 59 C 4 dx2y2 Ryd( 3d) 0.00086 2.39231 60 C 4 dz2 Ryd( 3d) 0.00080 2.26840 61 C 5 s Cor( 1s) 2.00000 -10.18750 62 C 5 s Val( 2s) 0.96087 -0.08285 63 C 5 s Ryd( 3s) 0.00051 1.29553 64 C 5 s Ryd( 4s) 0.00006 4.00288 65 C 5 px Val( 2p) 1.12718 -0.01166 66 C 5 px Ryd( 3p) 0.00459 0.90206 67 C 5 py Val( 2p) 1.12771 -0.01567 68 C 5 py Ryd( 3p) 0.00448 0.93334 69 C 5 pz Val( 2p) 0.98991 -0.09429 70 C 5 pz Ryd( 3p) 0.00065 0.62822 71 C 5 dxy Ryd( 3d) 0.00108 2.36930 72 C 5 dxz Ryd( 3d) 0.00050 1.88991 73 C 5 dyz Ryd( 3d) 0.00045 1.87156 74 C 5 dx2y2 Ryd( 3d) 0.00074 2.38934 75 C 5 dz2 Ryd( 3d) 0.00074 2.25548 76 C 6 s Cor( 1s) 2.00000 -10.17898 77 C 6 s Val( 2s) 0.96210 -0.08019 78 C 6 s Ryd( 3s) 0.00041 1.29492 79 C 6 s Ryd( 4s) 0.00005 4.00680 80 C 6 px Val( 2p) 1.07321 0.00832 81 C 6 px Ryd( 3p) 0.00389 0.74116 82 C 6 py Val( 2p) 1.18327 -0.03059 83 C 6 py Ryd( 3p) 0.00478 1.08012 84 C 6 pz Val( 2p) 1.03549 -0.09226 85 C 6 pz Ryd( 3p) 0.00102 0.63204 86 C 6 dxy Ryd( 3d) 0.00087 2.38159 87 C 6 dxz Ryd( 3d) 0.00049 1.94111 88 C 6 dyz Ryd( 3d) 0.00035 1.82426 89 C 6 dx2y2 Ryd( 3d) 0.00094 2.37239 90 C 6 dz2 Ryd( 3d) 0.00075 2.25370 91 C 7 s Cor( 1s) 2.00000 -10.18621 92 C 7 s Val( 2s) 0.96387 -0.08303 93 C 7 s Ryd( 3s) 0.00040 1.27849 94 C 7 s Ryd( 4s) 0.00006 4.01861 95 C 7 px Val( 2p) 1.19326 -0.03645 96 C 7 px Ryd( 3p) 0.00523 1.11269 97 C 7 py Val( 2p) 1.06548 0.01115 98 C 7 py Ryd( 3p) 0.00367 0.71818 99 C 7 pz Val( 2p) 0.98909 -0.09336 100 C 7 pz Ryd( 3p) 0.00058 0.62931 101 C 7 dxy Ryd( 3d) 0.00079 2.38479 102 C 7 dxz Ryd( 3d) 0.00033 1.80831 103 C 7 dyz Ryd( 3d) 0.00064 1.95188 104 C 7 dx2y2 Ryd( 3d) 0.00103 2.37253 105 C 7 dz2 Ryd( 3d) 0.00075 2.25464 106 C 8 s Cor( 1s) 2.00000 -10.18001 107 C 8 s Val( 2s) 0.96432 -0.08285 108 C 8 s Ryd( 3s) 0.00063 1.23649 109 C 8 s Ryd( 4s) 0.00007 4.09098 110 C 8 px Val( 2p) 1.10859 -0.01519 111 C 8 px Ryd( 3p) 0.00406 0.88595 112 C 8 py Val( 2p) 1.15141 -0.01854 113 C 8 py Ryd( 3p) 0.00524 0.98116 114 C 8 pz Val( 2p) 1.03921 -0.09541 115 C 8 pz Ryd( 3p) 0.00090 0.63365 116 C 8 dxy Ryd( 3d) 0.00090 2.38030 117 C 8 dxz Ryd( 3d) 0.00043 1.88960 118 C 8 dyz Ryd( 3d) 0.00045 1.87207 119 C 8 dx2y2 Ryd( 3d) 0.00083 2.38957 120 C 8 dz2 Ryd( 3d) 0.00077 2.27382 121 H 9 s Val( 1s) 0.74987 0.11428 122 H 9 s Ryd( 2s) 0.00118 0.60063 123 H 10 s Val( 1s) 0.75951 0.11011 124 H 10 s Ryd( 2s) 0.00078 0.59105 125 H 11 s Val( 1s) 0.76069 0.11200 126 H 11 s Ryd( 2s) 0.00076 0.59030 127 H 12 s Val( 1s) 0.76009 0.10867 128 H 12 s Ryd( 2s) 0.00083 0.58891 129 H 13 s Val( 1s) 0.75944 0.10140 130 H 13 s Ryd( 2s) 0.00081 0.65188 131 H 14 s Val( 1s) 0.77079 0.09010 132 H 14 s Ryd( 2s) 0.00050 0.60705 133 H 15 s Val( 1s) 0.79599 0.06762 134 H 15 s Ryd( 2s) 0.00184 0.66210 135 H 16 s Val( 1s) 0.79599 0.06762 136 H 16 s Ryd( 2s) 0.00184 0.66210 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.31581 2.00000 4.30210 0.01371 6.31581 O 2 -0.52401 2.00000 6.51017 0.01384 8.52401 C 3 0.31697 2.00000 3.66329 0.01974 5.68303 C 4 -0.32617 2.00000 4.31408 0.01209 6.32617 C 5 -0.21947 2.00000 4.20568 0.01379 6.21947 C 6 -0.26762 2.00000 4.25407 0.01355 6.26762 C 7 -0.22520 2.00000 4.21171 0.01349 6.22520 C 8 -0.27780 2.00000 4.26353 0.01427 6.27780 H 9 0.24895 0.00000 0.74987 0.00118 0.75105 H 10 0.23971 0.00000 0.75951 0.00078 0.76029 H 11 0.23855 0.00000 0.76069 0.00076 0.76145 H 12 0.23908 0.00000 0.76009 0.00083 0.76092 H 13 0.23975 0.00000 0.75944 0.00081 0.76025 H 14 0.22871 0.00000 0.77079 0.00050 0.77129 H 15 0.20217 0.00000 0.79599 0.00184 0.79783 H 16 0.20217 0.00000 0.79599 0.00184 0.79783 ==================================================================== * Total * 0.00000 15.99998 41.87699 0.12303 58.00000 Natural Population --------------------------------------------------------- Core 15.99998 ( 99.9999% of 16) Valence 41.87699 ( 99.7071% of 42) Natural Minimal Basis 57.87697 ( 99.7879% of 58) Natural Rydberg Basis 0.12303 ( 0.2121% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.84)2p( 2.83)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.96)2p( 3.35)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.29)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.30)3p( 0.01) H 9 1s( 0.75) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.76) H 13 1s( 0.76) H 14 1s( 0.77) H 15 1s( 0.80) H 16 1s( 0.80) 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 54.83712 3.16288 8 17 0 4 3 3 2 2 1.89 54.83712 3.16288 8 17 0 4 3 3 3 2 1.88 54.83712 3.16288 8 17 0 4 3 3 4 2 1.87 54.83712 3.16288 8 17 0 4 3 3 5 2 1.84 54.71067 3.28933 8 16 0 5 3 3 6 2 1.70 55.37651 2.62349 8 17 0 4 2 3 7 2 1.69 55.99107 2.00893 8 18 0 3 1 3 8 2 1.66 56.61888 1.38112 8 19 0 2 0 3 9 2 1.65 56.61888 1.38112 8 19 0 2 0 3 10 2 1.62 56.61888 1.38112 8 19 0 2 0 3 11 2 1.66 56.61888 1.38112 8 19 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99998 (100.000% of 16) Valence Lewis 40.61890 ( 96.712% of 42) ================== ============================= Total Lewis 56.61888 ( 97.619% of 58) ----------------------------------------------------- Valence non-Lewis 1.30565 ( 2.251% of 58) Rydberg non-Lewis 0.07547 ( 0.130% of 58) ================== ============================= Total non-Lewis 1.38112 ( 2.381% of 58) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) 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. (1.96381) LP ( 1) O 2 s( 38.96%)p 1.56( 60.96%)d 0.00( 0.08%) 0.0000 0.6242 0.0049 -0.0011 -0.5394 0.0023 0.5645 -0.0044 0.0000 0.0000 0.0256 0.0000 0.0000 0.0017 0.0105 10. (1.84298) LP ( 2) O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0015 0.0000 0.0209 -0.0255 0.0000 0.0000 11. (1.99274) BD ( 1) C 1- O 2 ( 31.94%) 0.5651* C 1 s( 20.60%)p 3.84( 79.16%)d 0.01( 0.24%) 0.0000 0.4528 -0.0315 0.0010 -0.8498 -0.0487 -0.2585 0.0177 0.0000 0.0000 0.0239 0.0000 0.0000 0.0343 -0.0252 ( 68.06%) 0.8250* O 2 s( 28.06%)p 2.56( 71.80%)d 0.00( 0.14%) 0.0000 0.5296 -0.0093 0.0008 0.8228 -0.0008 0.2014 0.0230 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0300 -0.0217 12. (1.99095) BD ( 1) C 1- H 14 ( 61.52%) 0.7844* C 1 s( 26.09%)p 2.83( 73.81%)d 0.00( 0.10%) 0.0000 0.5108 -0.0061 0.0009 0.0103 -0.0035 0.8589 -0.0140 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0278 -0.0141 ( 38.48%) 0.6203* H 14 s(100.00%) 1.0000 0.0008 13. (1.99600) BD ( 1) C 1- H 15 ( 60.74%) 0.7794* C 1 s( 26.68%)p 2.74( 73.22%)d 0.00( 0.10%) 0.0000 0.5164 0.0106 -0.0006 0.3686 0.0074 -0.3108 0.0177 0.7067 0.0003 -0.0094 0.0201 -0.0153 0.0008 0.0160 ( 39.26%) 0.6266* H 15 s(100.00%) 1.0000 0.0048 14. (1.99600) BD ( 1) C 1- H 16 ( 60.74%) 0.7794* C 1 s( 26.68%)p 2.74( 73.22%)d 0.00( 0.10%) 0.0000 0.5164 0.0106 -0.0006 0.3686 0.0074 -0.3108 0.0177 -0.7067 -0.0003 -0.0094 -0.0201 0.0153 0.0008 0.0160 ( 39.26%) 0.6266* H 16 s(100.00%) 1.0000 0.0048 15. (1.99151) BD ( 1) O 2- C 3 ( 67.46%) 0.8213* O 2 s( 32.94%)p 2.03( 66.92%)d 0.00( 0.14%) 0.0000 0.5739 -0.0005 0.0014 -0.1731 -0.0057 -0.7995 -0.0020 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0311 -0.0209 ( 32.54%) 0.5704* C 3 s( 25.18%)p 2.96( 74.64%)d 0.01( 0.19%) 0.0000 0.5013 -0.0212 0.0037 0.2466 -0.0136 0.8269 0.0402 0.0000 0.0000 0.0192 0.0000 0.0000 -0.0320 -0.0215 16. (1.98117) BD ( 1) C 3- C 4 ( 50.15%) 0.7082* C 3 s( 38.09%)p 1.62( 61.86%)d 0.00( 0.05%) 0.0000 0.6171 0.0092 -0.0006 0.5685 0.0067 -0.5435 0.0067 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0012 -0.0113 ( 49.85%) 0.7060* C 4 s( 34.37%)p 1.91( 65.55%)d 0.00( 0.07%) 0.0000 0.5863 -0.0039 -0.0028 -0.5102 0.0104 0.6282 0.0216 0.0000 0.0000 -0.0208 0.0000 0.0000 -0.0029 -0.0171 17. (1.66610) BD ( 2) C 3- C 4 ( 46.22%) 0.6798* 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 -0.0144 0.0000 0.0066 -0.0206 0.0000 0.0000 ( 53.78%) 0.7334* 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 -0.0132 0.0000 -0.0194 0.0066 0.0000 0.0000 18. (1.97547) BD ( 1) C 3- C 8 ( 50.67%) 0.7118* C 3 s( 36.52%)p 1.74( 63.43%)d 0.00( 0.05%) 0.0000 0.6043 0.0018 -0.0011 -0.7844 0.0038 -0.1337 0.0348 0.0000 0.0000 0.0039 0.0000 0.0000 0.0190 -0.0112 ( 49.33%) 0.7024* C 8 s( 34.27%)p 1.92( 65.65%)d 0.00( 0.07%) 0.0000 0.5854 -0.0059 0.0022 0.7880 0.0064 0.1861 0.0310 0.0000 0.0000 0.0078 0.0000 0.0000 0.0191 -0.0171 19. (1.97621) BD ( 1) C 4- C 5 ( 50.57%) 0.7111* C 4 s( 36.24%)p 1.76( 63.70%)d 0.00( 0.06%) 0.0000 0.6019 -0.0113 -0.0006 -0.2437 0.0234 -0.7593 -0.0242 0.0000 0.0000 0.0133 0.0000 0.0000 -0.0123 -0.0161 ( 49.43%) 0.7030* C 5 s( 35.26%)p 1.83( 64.67%)d 0.00( 0.06%) 0.0000 0.5937 -0.0091 0.0005 0.2749 0.0371 0.7548 0.0050 0.0000 0.0000 0.0104 0.0000 0.0000 -0.0163 -0.0161 20. (1.98012) BD ( 1) C 4- H 13 ( 62.05%) 0.7877* C 4 s( 29.30%)p 2.41( 70.63%)d 0.00( 0.07%) 0.0000 0.5411 0.0121 0.0030 0.8240 -0.0039 0.1647 -0.0134 0.0000 0.0000 0.0087 0.0000 0.0000 0.0199 -0.0162 ( 37.95%) 0.6160* H 13 s(100.00%) 1.0000 0.0009 21. (1.98101) BD ( 1) C 5- C 6 ( 50.21%) 0.7086* C 5 s( 35.95%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 0.5995 -0.0075 0.0012 -0.7766 -0.0086 -0.1882 -0.0366 0.0000 0.0000 0.0064 0.0000 0.0000 0.0181 -0.0156 ( 49.79%) 0.7056* C 6 s( 35.42%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5951 -0.0080 0.0007 0.7899 0.0224 0.1409 -0.0295 0.0000 0.0000 0.0098 0.0000 0.0000 0.0170 -0.0160 22. (1.69004) BD ( 2) C 5- C 6 ( 48.31%) 0.6950* C 5 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 -0.0161 0.0000 -0.0203 0.0052 0.0000 0.0000 ( 51.69%) 0.7190* C 6 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 0.9996 -0.0175 0.0000 0.0147 0.0139 0.0000 0.0000 23. (1.98292) BD ( 1) C 5- H 12 ( 62.05%) 0.7877* C 5 s( 28.71%)p 2.48( 71.21%)d 0.00( 0.08%) 0.0000 0.5357 0.0137 -0.0013 0.5650 -0.0102 -0.6266 0.0091 0.0000 0.0000 -0.0225 0.0000 0.0000 -0.0020 -0.0160 ( 37.95%) 0.6160* H 12 s(100.00%) 1.0000 0.0011 24. (1.98082) BD ( 1) C 6- C 7 ( 49.84%) 0.7060* C 6 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 0.5928 -0.0082 0.0006 -0.5505 -0.0362 0.5860 -0.0094 0.0000 0.0000 -0.0190 0.0000 0.0000 -0.0044 -0.0160 ( 50.16%) 0.7083* C 7 s( 35.57%)p 1.81( 64.37%)d 0.00( 0.06%) 0.0000 0.5964 -0.0077 0.0010 0.5095 -0.0152 -0.6186 -0.0332 0.0000 0.0000 -0.0192 0.0000 0.0000 -0.0009 -0.0157 25. (1.98359) BD ( 1) C 6- H 11 ( 62.03%) 0.7876* C 6 s( 29.34%)p 2.41( 70.58%)d 0.00( 0.07%) 0.0000 0.5415 0.0133 -0.0010 -0.2656 0.0035 -0.7970 0.0097 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0178 -0.0159 ( 37.97%) 0.6162* H 11 s(100.00%) 1.0000 0.0010 26. (1.97811) BD ( 1) C 7- C 8 ( 49.75%) 0.7053* C 7 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 0.5961 -0.0071 0.0013 0.2339 -0.0272 0.7668 0.0234 0.0000 0.0000 0.0131 0.0000 0.0000 -0.0146 -0.0161 ( 50.25%) 0.7089* C 8 s( 36.34%)p 1.75( 63.60%)d 0.00( 0.06%) 0.0000 0.6027 -0.0118 0.0003 -0.2704 -0.0373 -0.7493 -0.0058 0.0000 0.0000 0.0085 0.0000 0.0000 -0.0165 -0.0156 27. (1.70572) BD ( 2) C 7- C 8 ( 48.18%) 0.6941* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0158 0.0000 0.0151 0.0157 0.0000 0.0000 ( 51.82%) 0.7198* C 8 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 -0.0149 0.0000 0.0062 -0.0203 0.0000 0.0000 28. (1.98312) BD ( 1) C 7- H 10 ( 62.08%) 0.7879* C 7 s( 28.80%)p 2.47( 71.12%)d 0.00( 0.08%) 0.0000 0.5365 0.0124 -0.0018 -0.8271 0.0112 -0.1644 0.0021 0.0000 0.0000 0.0083 0.0000 0.0000 0.0209 -0.0160 ( 37.92%) 0.6158* H 10 s(100.00%) 1.0000 0.0011 29. (1.98052) BD ( 1) C 8- H 9 ( 62.52%) 0.7907* C 8 s( 29.31%)p 2.41( 70.63%)d 0.00( 0.07%) 0.0000 0.5412 0.0141 -0.0022 -0.5514 0.0042 0.6341 -0.0105 0.0000 0.0000 -0.0207 0.0000 0.0000 -0.0048 -0.0157 ( 37.48%) 0.6122* H 9 s(100.00%) 1.0000 0.0016 ---------------- non-Lewis ---------------------------------------------------- 30. (0.00772) BD*( 1) C 1- O 2 ( 68.06%) 0.8250* C 1 s( 20.60%)p 3.84( 79.16%)d 0.01( 0.24%) 0.0000 0.4528 -0.0315 0.0010 -0.8498 -0.0487 -0.2585 0.0177 0.0000 0.0000 0.0239 0.0000 0.0000 0.0343 -0.0252 ( 31.94%) -0.5651* O 2 s( 28.06%)p 2.56( 71.80%)d 0.00( 0.14%) 0.0000 0.5296 -0.0093 0.0008 0.8228 -0.0008 0.2014 0.0230 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0300 -0.0217 31. (0.00774) BD*( 1) C 1- H 14 ( 38.48%) 0.6203* C 1 s( 26.09%)p 2.83( 73.81%)d 0.00( 0.10%) 0.0000 -0.5108 0.0061 -0.0009 -0.0103 0.0035 -0.8589 0.0140 0.0000 0.0000 0.0012 0.0000 0.0000 0.0278 0.0141 ( 61.52%) -0.7844* H 14 s(100.00%) -1.0000 -0.0008 32. (0.02039) BD*( 1) C 1- H 15 ( 39.26%) 0.6266* C 1 s( 26.68%)p 2.74( 73.22%)d 0.00( 0.10%) 0.0000 -0.5164 -0.0106 0.0006 -0.3686 -0.0074 0.3108 -0.0177 -0.7067 -0.0003 0.0094 -0.0201 0.0153 -0.0008 -0.0160 ( 60.74%) -0.7794* H 15 s(100.00%) -1.0000 -0.0048 33. (0.02039) BD*( 1) C 1- H 16 ( 39.26%) 0.6266* C 1 s( 26.68%)p 2.74( 73.22%)d 0.00( 0.10%) 0.0000 -0.5164 -0.0106 0.0006 -0.3686 -0.0074 0.3108 -0.0177 0.7067 0.0003 0.0094 0.0201 -0.0153 -0.0008 -0.0160 ( 60.74%) -0.7794* H 16 s(100.00%) -1.0000 -0.0048 34. (0.02874) BD*( 1) O 2- C 3 ( 32.54%) 0.5704* O 2 s( 32.94%)p 2.03( 66.92%)d 0.00( 0.14%) 0.0000 -0.5739 0.0005 -0.0014 0.1731 0.0057 0.7995 0.0020 0.0000 0.0000 0.0005 0.0000 0.0000 0.0311 0.0209 ( 67.46%) -0.8213* C 3 s( 25.18%)p 2.96( 74.64%)d 0.01( 0.19%) 0.0000 -0.5013 0.0212 -0.0037 -0.2466 0.0136 -0.8269 -0.0402 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0320 0.0215 35. (0.02791) BD*( 1) C 3- C 4 ( 49.85%) 0.7060* C 3 s( 38.09%)p 1.62( 61.86%)d 0.00( 0.05%) 0.0000 0.6171 0.0092 -0.0006 0.5685 0.0067 -0.5435 0.0067 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0012 -0.0113 ( 50.15%) -0.7082* C 4 s( 34.37%)p 1.91( 65.55%)d 0.00( 0.07%) 0.0000 0.5863 -0.0039 -0.0028 -0.5102 0.0104 0.6282 0.0216 0.0000 0.0000 -0.0208 0.0000 0.0000 -0.0029 -0.0171 36. (0.39242) BD*( 2) C 3- C 4 ( 53.78%) 0.7334* 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 -0.0144 0.0000 0.0066 -0.0206 0.0000 0.0000 ( 46.22%) -0.6798* 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 -0.0132 0.0000 -0.0194 0.0066 0.0000 0.0000 37. (0.02224) BD*( 1) C 3- C 8 ( 49.33%) 0.7024* C 3 s( 36.52%)p 1.74( 63.43%)d 0.00( 0.05%) 0.0000 0.6043 0.0018 -0.0011 -0.7844 0.0038 -0.1337 0.0348 0.0000 0.0000 0.0039 0.0000 0.0000 0.0190 -0.0112 ( 50.67%) -0.7118* C 8 s( 34.27%)p 1.92( 65.65%)d 0.00( 0.07%) 0.0000 0.5854 -0.0059 0.0022 0.7880 0.0064 0.1861 0.0310 0.0000 0.0000 0.0078 0.0000 0.0000 0.0191 -0.0171 38. (0.01397) BD*( 1) C 4- C 5 ( 49.43%) 0.7030* C 4 s( 36.24%)p 1.76( 63.70%)d 0.00( 0.06%) 0.0000 0.6019 -0.0113 -0.0006 -0.2437 0.0234 -0.7593 -0.0242 0.0000 0.0000 0.0133 0.0000 0.0000 -0.0123 -0.0161 ( 50.57%) -0.7111* C 5 s( 35.26%)p 1.83( 64.67%)d 0.00( 0.06%) 0.0000 0.5937 -0.0091 0.0005 0.2749 0.0371 0.7548 0.0050 0.0000 0.0000 0.0104 0.0000 0.0000 -0.0163 -0.0161 39. (0.01284) BD*( 1) C 4- H 13 ( 37.95%) 0.6160* C 4 s( 29.30%)p 2.41( 70.63%)d 0.00( 0.07%) 0.0000 -0.5411 -0.0121 -0.0030 -0.8240 0.0039 -0.1647 0.0134 0.0000 0.0000 -0.0087 0.0000 0.0000 -0.0199 0.0162 ( 62.05%) -0.7877* H 13 s(100.00%) -1.0000 -0.0009 40. (0.01463) BD*( 1) C 5- C 6 ( 49.79%) 0.7056* C 5 s( 35.95%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 0.5995 -0.0075 0.0012 -0.7766 -0.0086 -0.1882 -0.0366 0.0000 0.0000 0.0064 0.0000 0.0000 0.0181 -0.0156 ( 50.21%) -0.7086* C 6 s( 35.42%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5951 -0.0080 0.0007 0.7899 0.0224 0.1409 -0.0295 0.0000 0.0000 0.0098 0.0000 0.0000 0.0170 -0.0160 41. (0.33647) BD*( 2) C 5- C 6 ( 51.69%) 0.7190* C 5 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 -0.0161 0.0000 -0.0203 0.0052 0.0000 0.0000 ( 48.31%) -0.6950* C 6 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 0.9996 -0.0175 0.0000 0.0147 0.0139 0.0000 0.0000 42. (0.01223) BD*( 1) C 5- H 12 ( 37.95%) 0.6160* C 5 s( 28.71%)p 2.48( 71.21%)d 0.00( 0.08%) 0.0000 -0.5357 -0.0137 0.0013 -0.5650 0.0102 0.6266 -0.0091 0.0000 0.0000 0.0225 0.0000 0.0000 0.0020 0.0160 ( 62.05%) -0.7877* H 12 s(100.00%) -1.0000 -0.0011 43. (0.01499) BD*( 1) C 6- C 7 ( 50.16%) 0.7083* C 6 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 -0.5928 0.0082 -0.0006 0.5505 0.0362 -0.5860 0.0094 0.0000 0.0000 0.0190 0.0000 0.0000 0.0044 0.0160 ( 49.84%) -0.7060* C 7 s( 35.57%)p 1.81( 64.37%)d 0.00( 0.06%) 0.0000 -0.5964 0.0077 -0.0010 -0.5095 0.0152 0.6186 0.0332 0.0000 0.0000 0.0192 0.0000 0.0000 0.0009 0.0157 44. (0.01222) BD*( 1) C 6- H 11 ( 37.97%) 0.6162* C 6 s( 29.34%)p 2.41( 70.58%)d 0.00( 0.07%) 0.0000 -0.5415 -0.0133 0.0010 0.2656 -0.0035 0.7970 -0.0097 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0178 0.0159 ( 62.03%) -0.7876* H 11 s(100.00%) -1.0000 -0.0010 45. (0.01282) BD*( 1) C 7- C 8 ( 50.25%) 0.7089* C 7 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 -0.5961 0.0071 -0.0013 -0.2339 0.0272 -0.7668 -0.0234 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0146 0.0161 ( 49.75%) -0.7053* C 8 s( 36.34%)p 1.75( 63.60%)d 0.00( 0.06%) 0.0000 -0.6027 0.0118 -0.0003 0.2704 0.0373 0.7493 0.0058 0.0000 0.0000 -0.0085 0.0000 0.0000 0.0165 0.0156 46. (0.32363) BD*( 2) C 7- C 8 ( 51.82%) 0.7198* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0158 0.0000 0.0151 0.0157 0.0000 0.0000 ( 48.18%) -0.6941* C 8 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 -0.0149 0.0000 0.0062 -0.0203 0.0000 0.0000 47. (0.01216) BD*( 1) C 7- H 10 ( 37.92%) 0.6158* C 7 s( 28.80%)p 2.47( 71.12%)d 0.00( 0.08%) 0.0000 -0.5365 -0.0124 0.0018 0.8271 -0.0112 0.1644 -0.0021 0.0000 0.0000 -0.0083 0.0000 0.0000 -0.0209 0.0160 ( 62.08%) -0.7879* H 10 s(100.00%) -1.0000 -0.0011 48. (0.01215) BD*( 1) C 8- H 9 ( 37.48%) 0.6122* C 8 s( 29.31%)p 2.41( 70.63%)d 0.00( 0.07%) 0.0000 -0.5412 -0.0141 0.0022 0.5514 -0.0042 -0.6341 0.0105 0.0000 0.0000 0.0207 0.0000 0.0000 0.0048 0.0157 ( 62.52%) -0.7907* H 9 s(100.00%) -1.0000 -0.0016 49. (0.00199) RY ( 1) C 1 s( 18.74%)p 2.94( 55.09%)d 1.40( 26.17%) 0.0000 0.0101 0.4281 0.0632 -0.0544 0.7100 0.0136 0.2089 0.0000 0.0000 -0.4246 0.0000 0.0000 0.2715 0.0880 50. (0.00148) RY ( 2) C 1 s( 1.20%)p75.04( 90.28%)d 7.08( 8.52%) 0.0000 0.0234 -0.0623 0.0872 -0.0225 0.4614 -0.0344 -0.8296 0.0000 0.0000 0.1471 0.0000 0.0000 -0.2460 -0.0550 51. (0.00132) RY ( 3) C 1 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0253 -0.0567 0.0000 0.9900 0.1266 0.0000 0.0000 52. (0.00027) RY ( 4) C 1 s( 0.00%)p 1.00( 97.33%)d 0.03( 2.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0057 0.9866 0.0000 0.0749 -0.1450 0.0000 0.0000 53. (0.00027) RY ( 5) C 1 s( 10.55%)p 2.17( 22.95%)d 6.30( 66.50%) 0.0000 -0.0003 0.3156 -0.0768 -0.0220 0.2702 -0.0081 0.3948 0.0000 0.0000 0.5803 0.0000 0.0000 -0.5708 -0.0490 54. (0.00004) RY ( 6) C 1 s( 13.68%)p 0.18( 2.49%)d 6.13( 83.83%) 55. (0.00001) RY ( 7) C 1 s( 31.87%)p 0.03( 0.84%)d 2.11( 67.29%) 56. (0.00000) RY ( 8) C 1 s( 63.17%)p 0.42( 26.68%)d 0.16( 10.16%) 57. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 2.41%)d40.55( 97.59%) 58. (0.00000) RY (10) C 1 s( 60.73%)p 0.04( 2.14%)d 0.61( 37.13%) 59. (0.00255) RY ( 1) O 2 s( 19.15%)p 3.74( 71.72%)d 0.48( 9.12%) 0.0000 0.0129 0.4362 0.0331 0.0148 0.5683 0.0004 -0.6278 0.0000 0.0000 -0.2881 0.0000 0.0000 0.0231 0.0877 60. (0.00216) RY ( 2) O 2 s( 0.00%)p 1.00( 97.31%)d 0.03( 2.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.9864 0.0000 0.0889 -0.1380 0.0000 0.0000 61. (0.00050) RY ( 3) O 2 s( 7.22%)p10.08( 72.78%)d 2.77( 19.99%) 0.0000 0.0038 0.2687 0.0055 -0.0011 -0.7292 -0.0090 -0.4428 0.0000 0.0000 -0.0210 0.0000 0.0000 0.4456 0.0301 62. (0.00021) RY ( 4) O 2 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0417 0.0000 0.6776 0.7342 0.0000 0.0000 63. (0.00012) RY ( 5) O 2 s( 72.46%)p 0.34( 24.76%)d 0.04( 2.78%) 0.0000 -0.0055 0.8235 -0.2154 -0.0038 -0.0274 0.0004 0.4968 0.0000 0.0000 0.0338 0.0000 0.0000 -0.0325 -0.1600 64. (0.00005) RY ( 6) O 2 s( 31.46%)p 0.46( 14.55%)d 1.72( 53.98%) 65. (0.00002) RY ( 7) O 2 s( 40.29%)p 0.14( 5.80%)d 1.34( 53.92%) 66. (0.00001) RY ( 8) O 2 s( 0.00%)p 1.00( 2.63%)d37.06( 97.37%) 67. (0.00001) RY ( 9) O 2 s( 13.10%)p 0.55( 7.21%)d 6.08( 79.69%) 68. (0.00000) RY (10) O 2 s( 16.36%)p 0.21( 3.48%)d 4.90( 80.15%) 69. (0.00599) RY ( 1) C 3 s( 1.73%)p55.13( 95.26%)d 1.74( 3.01%) 0.0000 0.0412 0.0998 0.0749 -0.0157 0.3274 0.0256 -0.9190 0.0000 0.0000 -0.0283 0.0000 0.0000 -0.1703 -0.0172 70. (0.00425) RY ( 2) C 3 s( 0.08%)p99.99( 85.39%)d99.99( 14.53%) 0.0000 0.0085 0.0252 -0.0090 -0.0148 -0.8910 -0.0148 -0.2443 0.0000 0.0000 -0.1261 0.0000 0.0000 -0.3576 -0.0393 71. (0.00188) RY ( 3) C 3 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.0436 0.0000 0.1329 0.9900 0.0000 0.0000 72. (0.00142) RY ( 4) C 3 s( 46.63%)p 0.03( 1.34%)d 1.12( 52.02%) 0.0000 0.0013 0.6806 0.0561 -0.0017 0.0483 0.0357 0.0991 0.0000 0.0000 -0.7068 0.0000 0.0000 0.0945 0.1082 73. (0.00077) RY ( 5) C 3 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.0961 0.0000 0.9860 -0.1364 0.0000 0.0000 74. (0.00039) RY ( 6) C 3 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.9943 0.0000 -0.1010 -0.0305 0.0000 0.0000 75. (0.00020) RY ( 7) C 3 s( 47.95%)p 0.11( 5.18%)d 0.98( 46.87%) 0.0000 0.0141 0.5420 -0.4308 0.0132 -0.1838 0.0139 -0.1327 0.0000 0.0000 0.5358 0.0000 0.0000 0.3887 0.1747 76. (0.00011) RY ( 8) C 3 s( 35.71%)p 0.28( 9.92%)d 1.52( 54.37%) 0.0000 0.0120 -0.1700 0.5728 0.0116 -0.2470 0.0190 -0.1942 0.0000 0.0000 -0.0537 0.0000 0.0000 0.7326 0.0637 77. (0.00003) RY ( 9) C 3 s( 61.62%)p 0.04( 2.62%)d 0.58( 35.75%) 78. (0.00000) RY (10) C 3 s( 6.49%)p 0.05( 0.36%)d14.36( 93.16%) 79. (0.00382) RY ( 1) C 4 s( 0.17%)p99.99( 92.73%)d42.91( 7.10%) 0.0000 0.0148 -0.0160 0.0344 -0.0223 -0.9545 -0.0066 -0.1252 0.0000 0.0000 0.1526 0.0000 0.0000 0.2164 -0.0302 80. (0.00195) RY ( 2) C 4 s( 0.06%)p99.99( 98.21%)d27.79( 1.73%) 0.0000 -0.0112 0.0135 0.0177 -0.0133 0.1159 0.0274 -0.9837 0.0000 0.0000 -0.1278 0.0000 0.0000 0.0303 -0.0035 81. (0.00071) RY ( 3) C 4 s( 0.00%)p 1.00( 77.80%)d 0.29( 22.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.8819 0.0000 -0.0941 -0.4617 0.0000 0.0000 82. (0.00055) RY ( 4) C 4 s( 0.00%)p 1.00( 17.71%)d 4.65( 82.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0057 0.4207 0.0000 -0.2844 0.8614 0.0000 0.0000 83. (0.00021) RY ( 5) C 4 s( 85.19%)p 0.00( 0.23%)d 0.17( 14.58%) 0.0000 0.0033 0.8568 -0.3432 -0.0143 0.0089 -0.0161 0.0415 0.0000 0.0000 -0.1954 0.0000 0.0000 0.3241 0.0514 84. (0.00008) RY ( 6) C 4 s( 19.01%)p 0.08( 1.47%)d 4.18( 79.52%) 85. (0.00004) RY ( 7) C 4 s( 32.67%)p 0.13( 4.21%)d 1.93( 63.12%) 86. (0.00002) RY ( 8) C 4 s( 0.00%)p 1.00( 4.54%)d21.02( 95.46%) 87. (0.00002) RY ( 9) C 4 s( 61.47%)p 0.05( 3.26%)d 0.57( 35.28%) 88. (0.00000) RY (10) C 4 s( 1.53%)p 0.00( 0.00%)d64.25( 98.46%) 89. (0.00460) RY ( 1) C 5 s( 0.15%)p99.99( 92.43%)d50.94( 7.43%) 0.0000 -0.0160 0.0300 0.0173 0.0205 0.6791 -0.0260 -0.6797 0.0000 0.0000 0.2696 0.0000 0.0000 0.0306 0.0258 90. (0.00224) RY ( 2) C 5 s( 0.25%)p99.99( 98.50%)d 5.00( 1.25%) 0.0000 -0.0012 0.0501 -0.0003 0.0301 -0.7082 0.0274 -0.6941 0.0000 0.0000 0.0398 0.0000 0.0000 -0.1041 0.0105 91. (0.00077) RY ( 3) C 5 s( 0.00%)p 1.00( 1.87%)d52.44( 98.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.1361 0.0000 0.7284 0.6714 0.0000 0.0000 92. (0.00038) RY ( 4) C 5 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.9342 0.0000 0.3200 -0.1576 0.0000 0.0000 93. (0.00015) RY ( 5) C 5 s( 75.18%)p 0.00( 0.09%)d 0.33( 24.73%) 0.0000 0.0038 0.8232 0.2722 -0.0006 -0.0206 0.0212 0.0037 0.0000 0.0000 -0.1064 0.0000 0.0000 0.4815 0.0644 94. (0.00010) RY ( 6) C 5 s( 23.64%)p 0.06( 1.44%)d 3.17( 74.92%) 95. (0.00004) RY ( 7) C 5 s( 96.81%)p 0.00( 0.20%)d 0.03( 2.99%) 96. (0.00001) RY ( 8) C 5 s( 2.68%)p 2.76( 7.40%)d33.56( 89.92%) 97. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 10.89%)d 8.18( 89.11%) 98. (0.00000) RY (10) C 5 s( 1.38%)p 0.05( 0.07%)d71.67( 98.56%) 99. (0.00453) RY ( 1) C 6 s( 0.08%)p99.99( 92.49%)d91.33( 7.42%) 0.0000 -0.0168 0.0177 0.0148 -0.0093 -0.3112 -0.0285 -0.9095 0.0000 0.0000 -0.1653 0.0000 0.0000 0.2149 0.0271 100. (0.00197) RY ( 2) C 6 s( 0.02%)p99.99( 98.51%)d66.10( 1.47%) 0.0000 0.0001 0.0149 0.0010 -0.0382 0.9386 0.0133 -0.3201 0.0000 0.0000 -0.0975 0.0000 0.0000 -0.0718 -0.0002 101. (0.00063) RY ( 3) C 6 s( 0.00%)p 1.00( 88.18%)d 0.13( 11.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 0.9390 0.0000 0.2760 0.2050 0.0000 0.0000 102. (0.00058) RY ( 4) C 6 s( 0.00%)p 1.00( 3.56%)d27.07( 96.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.1884 0.0000 0.9119 -0.3644 0.0000 0.0000 103. (0.00011) RY ( 5) C 6 s( 7.04%)p 0.21( 1.50%)d12.98( 91.45%) 0.0000 0.0011 0.2304 0.1317 0.0295 -0.1134 -0.0046 0.0358 0.0000 0.0000 -0.7364 0.0000 0.0000 -0.6095 0.0251 104. (0.00008) RY ( 6) C 6 s( 89.36%)p 0.00( 0.07%)d 0.12( 10.58%) 105. (0.00003) RY ( 7) C 6 s( 94.11%)p 0.00( 0.43%)d 0.06( 5.45%) 106. (0.00000) RY ( 8) C 6 s( 6.33%)p 1.09( 6.90%)d13.71( 86.77%) 107. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 8.30%)d11.05( 91.70%) 108. (0.00000) RY (10) C 6 s( 3.14%)p 0.07( 0.21%)d30.81( 96.65%) 109. (0.00480) RY ( 1) C 7 s( 0.13%)p99.99( 92.74%)d54.58( 7.13%) 0.0000 -0.0177 0.0267 0.0168 -0.0306 -0.9489 -0.0078 -0.1611 0.0000 0.0000 -0.1020 0.0000 0.0000 -0.2452 0.0271 110. (0.00208) RY ( 2) C 7 s( 0.01%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0010 -0.0019 0.0077 0.0088 -0.1705 -0.0367 0.9772 0.0000 0.0000 -0.1042 0.0000 0.0000 0.0603 -0.0099 111. (0.00077) RY ( 3) C 7 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0928 0.0000 -0.1986 0.9756 0.0000 0.0000 112. (0.00033) RY ( 4) C 7 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.9339 0.0000 0.3223 0.1545 0.0000 0.0000 113. (0.00012) RY ( 5) C 7 s( 80.40%)p 0.00( 0.25%)d 0.24( 19.35%) 0.0000 0.0020 0.7508 0.4902 0.0160 -0.0136 -0.0097 0.0441 0.0000 0.0000 0.4366 0.0000 0.0000 -0.0408 0.0344 114. (0.00011) RY ( 6) C 7 s( 17.39%)p 0.07( 1.25%)d 4.68( 81.36%) 0.0000 0.0018 0.3656 0.2006 0.0017 0.0176 0.0274 -0.1070 0.0000 0.0000 -0.8088 0.0000 0.0000 0.3962 0.0490 115. (0.00003) RY ( 7) C 7 s( 95.23%)p 0.00( 0.36%)d 0.05( 4.41%) 116. (0.00001) RY ( 8) C 7 s( 1.65%)p 2.00( 3.30%)d57.75( 95.06%) 117. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 11.95%)d 7.37( 88.05%) 118. (0.00000) RY (10) C 7 s( 5.28%)p 0.70( 3.68%)d17.23( 91.03%) 119. (0.00489) RY ( 1) C 8 s( 0.16%)p99.99( 94.88%)d31.88( 4.96%) 0.0000 -0.0129 0.0253 0.0274 -0.0281 -0.3598 0.0114 0.9047 0.0000 0.0000 0.2182 0.0000 0.0000 0.0375 0.0243 120. (0.00252) RY ( 2) C 8 s( 0.01%)p99.99( 97.25%)d99.99( 2.73%) 0.0000 0.0107 0.0041 0.0013 -0.0196 0.9053 -0.0304 0.3894 0.0000 0.0000 -0.0980 0.0000 0.0000 -0.1324 -0.0143 121. (0.00063) RY ( 3) C 8 s( 0.00%)p 1.00( 77.30%)d 0.29( 22.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0141 0.8791 0.0000 0.4392 0.1845 0.0000 0.0000 122. (0.00053) RY ( 4) C 8 s( 0.00%)p 1.00( 19.01%)d 4.26( 80.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 -0.4360 0.0000 0.5853 0.6836 0.0000 0.0000 123. (0.00023) RY ( 5) C 8 s( 98.27%)p 0.00( 0.06%)d 0.02( 1.67%) 0.0000 0.0033 0.9556 0.2639 0.0081 0.0026 -0.0185 -0.0135 0.0000 0.0000 -0.0974 0.0000 0.0000 0.0831 0.0168 124. (0.00010) RY ( 6) C 8 s( 1.31%)p 1.66( 2.18%)d73.40( 96.50%) 125. (0.00004) RY ( 7) C 8 s( 95.58%)p 0.00( 0.02%)d 0.05( 4.41%) 126. (0.00002) RY ( 8) C 8 s( 0.00%)p 1.00( 3.73%)d25.80( 96.27%) 127. (0.00001) RY ( 9) C 8 s( 2.15%)p 2.52( 5.40%)d43.10( 92.45%) 128. (0.00000) RY (10) C 8 s( 2.60%)p 0.13( 0.33%)d37.38( 97.07%) 129. (0.00118) RY ( 1) H 9 s(100.00%) -0.0016 1.0000 130. (0.00078) RY ( 1) H 10 s(100.00%) -0.0011 1.0000 131. (0.00076) RY ( 1) H 11 s(100.00%) -0.0010 1.0000 132. (0.00083) RY ( 1) H 12 s(100.00%) -0.0011 1.0000 133. (0.00081) RY ( 1) H 13 s(100.00%) -0.0009 1.0000 134. (0.00050) RY ( 1) H 14 s(100.00%) -0.0008 1.0000 135. (0.00186) RY ( 1) H 15 s(100.00%) -0.0048 1.0000 136. (0.00186) RY ( 1) H 16 s(100.00%) -0.0048 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 -- -- 90.0 134.6 -- -- -- -- 10. LP ( 2) O 2 -- -- 0.4 309.0 -- -- -- -- 11. BD ( 1) C 1- O 2 90.0 194.4 90.0 195.8 1.4 -- -- -- 13. BD ( 1) C 1- H 15 35.5 323.9 34.4 321.8 1.6 -- -- -- 14. BD ( 1) C 1- H 16 144.5 323.9 145.6 321.8 1.6 -- -- -- 15. BD ( 1) O 2- C 3 90.0 256.2 90.0 257.6 1.4 90.0 74.3 1.9 16. BD ( 1) C 3- C 4 90.0 311.6 90.0 315.6 4.0 90.0 129.4 2.2 17. BD ( 2) C 3- C 4 90.0 311.6 179.1 289.4 89.2 179.3 151.6 89.4 18. BD ( 1) C 3- C 8 90.0 191.8 90.0 188.7 3.1 90.0 13.1 1.3 19. BD ( 1) C 4- C 5 90.0 251.1 90.0 252.1 1.0 90.0 69.7 1.4 21. BD ( 1) C 5- C 6 90.0 192.0 90.0 193.8 1.8 90.0 10.1 1.9 22. BD ( 2) C 5- C 6 90.0 192.0 0.7 175.7 89.3 0.7 34.1 89.4 24. BD ( 1) C 6- C 7 90.0 131.2 90.0 133.2 2.0 90.0 309.4 1.8 26. BD ( 1) C 7- C 8 90.0 71.8 90.0 73.2 1.5 90.0 250.2 1.5 27. BD ( 2) C 7- C 8 90.0 71.8 0.8 55.9 89.3 0.7 279.0 89.4 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 31. BD*( 1) C 1- H 14 2.03 0.93 0.039 9. LP ( 1) O 2 32. BD*( 1) C 1- H 15 1.17 0.90 0.029 9. LP ( 1) O 2 33. BD*( 1) C 1- H 16 1.17 0.90 0.029 9. LP ( 1) O 2 35. BD*( 1) C 3- C 4 7.01 1.04 0.076 9. LP ( 1) O 2 37. BD*( 1) C 3- C 8 0.95 1.04 0.028 9. LP ( 1) O 2 49. RY ( 1) C 1 1.68 1.53 0.045 9. LP ( 1) O 2 69. RY ( 1) C 3 2.21 1.47 0.051 9. LP ( 1) O 2 70. RY ( 2) C 3 0.61 1.71 0.029 9. LP ( 1) O 2 72. RY ( 4) C 3 0.57 2.37 0.033 10. LP ( 2) O 2 32. BD*( 1) C 1- H 15 5.95 0.73 0.059 10. LP ( 2) O 2 33. BD*( 1) C 1- H 16 5.95 0.73 0.059 10. LP ( 2) O 2 36. BD*( 2) C 3- C 4 34.51 0.34 0.096 10. LP ( 2) O 2 51. RY ( 3) C 1 1.39 2.32 0.051 10. LP ( 2) O 2 71. RY ( 3) C 3 2.07 2.30 0.062 11. BD ( 1) C 1- O 2 37. BD*( 1) C 3- C 8 2.58 1.29 0.052 11. BD ( 1) C 1- O 2 69. RY ( 1) C 3 0.67 1.72 0.030 11. BD ( 1) C 1- O 2 70. RY ( 2) C 3 1.72 1.96 0.052 12. BD ( 1) C 1- H 14 34. BD*( 1) O 2- C 3 2.89 0.87 0.045 12. BD ( 1) C 1- H 14 59. RY ( 1) O 2 0.79 1.64 0.032 13. BD ( 1) C 1- H 15 60. RY ( 2) O 2 0.63 1.56 0.028 14. BD ( 1) C 1- H 16 60. RY ( 2) O 2 0.63 1.56 0.028 15. BD ( 1) O 2- C 3 31. BD*( 1) C 1- H 14 0.68 1.24 0.026 15. BD ( 1) O 2- C 3 38. BD*( 1) C 4- C 5 0.89 1.37 0.031 15. BD ( 1) O 2- C 3 45. BD*( 1) C 7- C 8 1.18 1.38 0.036 15. BD ( 1) O 2- C 3 50. RY ( 2) C 1 1.06 1.69 0.038 15. BD ( 1) O 2- C 3 119. RY ( 1) C 8 0.68 1.99 0.033 16. BD ( 1) C 3- C 4 37. BD*( 1) C 3- C 8 2.58 1.16 0.049 16. BD ( 1) C 3- C 4 38. BD*( 1) C 4- C 5 1.86 1.18 0.042 16. BD ( 1) C 3- C 4 39. BD*( 1) C 4- H 13 1.20 1.07 0.032 16. BD ( 1) C 3- C 4 42. BD*( 1) C 5- H 12 1.70 1.07 0.038 16. BD ( 1) C 3- C 4 48. BD*( 1) C 8- H 9 1.59 1.07 0.037 16. BD ( 1) C 3- C 4 89. RY ( 1) C 5 1.18 1.87 0.042 16. BD ( 1) C 3- C 4 90. RY ( 2) C 5 0.77 1.33 0.028 16. BD ( 1) C 3- C 4 119. RY ( 1) C 8 1.27 1.81 0.043 17. BD ( 2) C 3- C 4 36. BD*( 2) C 3- C 4 0.54 0.28 0.011 17. BD ( 2) C 3- C 4 41. BD*( 2) C 5- C 6 22.04 0.29 0.072 17. BD ( 2) C 3- C 4 46. BD*( 2) C 7- C 8 16.85 0.29 0.063 17. BD ( 2) C 3- C 4 60. RY ( 2) O 2 0.83 1.31 0.029 17. BD ( 2) C 3- C 4 91. RY ( 3) C 5 0.67 2.18 0.034 17. BD ( 2) C 3- C 4 92. RY ( 4) C 5 1.23 0.99 0.031 17. BD ( 2) C 3- C 4 121. RY ( 3) C 8 1.89 1.16 0.042 18. BD ( 1) C 3- C 8 30. BD*( 1) C 1- O 2 2.45 0.88 0.042 18. BD ( 1) C 3- C 8 35. BD*( 1) C 3- C 4 2.40 1.15 0.047 18. BD ( 1) C 3- C 8 39. BD*( 1) C 4- H 13 1.95 1.06 0.041 18. BD ( 1) C 3- C 8 45. BD*( 1) C 7- C 8 1.62 1.19 0.039 18. BD ( 1) C 3- C 8 47. BD*( 1) C 7- H 10 1.89 1.06 0.040 18. BD ( 1) C 3- C 8 48. BD*( 1) C 8- H 9 1.06 1.07 0.030 18. BD ( 1) C 3- C 8 59. RY ( 1) O 2 0.66 1.73 0.030 18. BD ( 1) C 3- C 8 79. RY ( 1) C 4 0.72 1.85 0.032 18. BD ( 1) C 3- C 8 109. RY ( 1) C 7 1.28 1.85 0.044 18. BD ( 1) C 3- C 8 110. RY ( 2) C 7 0.76 1.32 0.028 19. BD ( 1) C 4- C 5 34. BD*( 1) O 2- C 3 4.10 0.95 0.056 19. BD ( 1) C 4- C 5 35. BD*( 1) C 3- C 4 2.11 1.14 0.044 19. BD ( 1) C 4- C 5 39. BD*( 1) C 4- H 13 1.31 1.05 0.033 19. BD ( 1) C 4- C 5 40. BD*( 1) C 5- C 6 1.82 1.17 0.041 19. BD ( 1) C 4- C 5 42. BD*( 1) C 5- H 12 0.97 1.05 0.028 19. BD ( 1) C 4- C 5 44. BD*( 1) C 6- H 11 1.92 1.06 0.040 19. BD ( 1) C 4- C 5 70. RY ( 2) C 3 1.61 1.81 0.048 19. BD ( 1) C 4- C 5 99. RY ( 1) C 6 1.04 1.84 0.039 19. BD ( 1) C 4- C 5 100. RY ( 2) C 6 0.74 1.30 0.028 20. BD ( 1) C 4- H 13 34. BD*( 1) O 2- C 3 0.84 0.86 0.024 20. BD ( 1) C 4- H 13 35. BD*( 1) C 3- C 4 0.59 1.05 0.022 20. BD ( 1) C 4- H 13 37. BD*( 1) C 3- C 8 3.30 1.05 0.053 20. BD ( 1) C 4- H 13 38. BD*( 1) C 4- C 5 0.65 1.07 0.023 20. BD ( 1) C 4- H 13 40. BD*( 1) C 5- C 6 2.98 1.08 0.051 20. BD ( 1) C 4- H 13 89. RY ( 1) C 5 0.91 1.76 0.036 21. BD ( 1) C 5- C 6 38. BD*( 1) C 4- C 5 1.78 1.16 0.041 21. BD ( 1) C 5- C 6 39. BD*( 1) C 4- H 13 1.88 1.05 0.040 21. BD ( 1) C 5- C 6 42. BD*( 1) C 5- H 12 1.14 1.05 0.031 21. BD ( 1) C 5- C 6 43. BD*( 1) C 6- C 7 1.70 1.16 0.040 21. BD ( 1) C 5- C 6 44. BD*( 1) C 6- H 11 1.16 1.05 0.031 21. BD ( 1) C 5- C 6 47. BD*( 1) C 7- H 10 1.96 1.05 0.041 21. BD ( 1) C 5- C 6 79. RY ( 1) C 4 1.24 1.84 0.043 21. BD ( 1) C 5- C 6 80. RY ( 2) C 4 0.53 1.42 0.025 21. BD ( 1) C 5- C 6 109. RY ( 1) C 7 1.04 1.84 0.039 21. BD ( 1) C 5- C 6 110. RY ( 2) C 7 0.84 1.31 0.029 22. BD ( 2) C 5- C 6 36. BD*( 2) C 3- C 4 17.91 0.27 0.062 22. BD ( 2) C 5- C 6 46. BD*( 2) C 7- C 8 21.71 0.28 0.070 22. BD ( 2) C 5- C 6 81. RY ( 3) C 4 1.87 1.15 0.041 22. BD ( 2) C 5- C 6 111. RY ( 3) C 7 0.59 2.18 0.032 22. BD ( 2) C 5- C 6 112. RY ( 4) C 7 1.26 0.98 0.031 23. BD ( 1) C 5- H 12 35. BD*( 1) C 3- C 4 3.35 1.05 0.053 23. BD ( 1) C 5- H 12 38. BD*( 1) C 4- C 5 0.50 1.07 0.021 23. BD ( 1) C 5- H 12 40. BD*( 1) C 5- C 6 0.52 1.07 0.021 23. BD ( 1) C 5- H 12 43. BD*( 1) C 6- C 7 3.08 1.06 0.051 23. BD ( 1) C 5- H 12 79. RY ( 1) C 4 0.81 1.74 0.034 23. BD ( 1) C 5- H 12 99. RY ( 1) C 6 0.84 1.74 0.034 24. BD ( 1) C 6- C 7 40. BD*( 1) C 5- C 6 1.69 1.17 0.040 24. BD ( 1) C 6- C 7 42. BD*( 1) C 5- H 12 2.06 1.05 0.041 24. BD ( 1) C 6- C 7 44. BD*( 1) C 6- H 11 1.10 1.05 0.030 24. BD ( 1) C 6- C 7 45. BD*( 1) C 7- C 8 1.75 1.17 0.040 24. BD ( 1) C 6- C 7 47. BD*( 1) C 7- H 10 1.06 1.05 0.030 24. BD ( 1) C 6- C 7 48. BD*( 1) C 8- H 9 2.04 1.05 0.041 24. BD ( 1) C 6- C 7 89. RY ( 1) C 5 0.92 1.84 0.037 24. BD ( 1) C 6- C 7 90. RY ( 2) C 5 0.90 1.30 0.031 24. BD ( 1) C 6- C 7 119. RY ( 1) C 8 0.57 1.78 0.028 24. BD ( 1) C 6- C 7 120. RY ( 2) C 8 1.42 1.38 0.039 24. BD ( 1) C 6- C 7 131. RY ( 1) H 11 0.50 1.16 0.022 25. BD ( 1) C 6- H 11 38. BD*( 1) C 4- C 5 3.16 1.06 0.052 25. BD ( 1) C 6- H 11 40. BD*( 1) C 5- C 6 0.57 1.07 0.022 25. BD ( 1) C 6- H 11 43. BD*( 1) C 6- C 7 0.52 1.06 0.021 25. BD ( 1) C 6- H 11 45. BD*( 1) C 7- C 8 2.99 1.08 0.051 25. BD ( 1) C 6- H 11 89. RY ( 1) C 5 0.75 1.75 0.032 25. BD ( 1) C 6- H 11 109. RY ( 1) C 7 0.76 1.74 0.033 26. BD ( 1) C 7- C 8 34. BD*( 1) O 2- C 3 2.99 0.95 0.048 26. BD ( 1) C 7- C 8 37. BD*( 1) C 3- C 8 1.70 1.15 0.039 26. BD ( 1) C 7- C 8 43. BD*( 1) C 6- C 7 1.79 1.16 0.041 26. BD ( 1) C 7- C 8 44. BD*( 1) C 6- H 11 1.89 1.06 0.040 26. BD ( 1) C 7- C 8 47. BD*( 1) C 7- H 10 1.02 1.06 0.029 26. BD ( 1) C 7- C 8 48. BD*( 1) C 8- H 9 1.37 1.06 0.034 26. BD ( 1) C 7- C 8 69. RY ( 1) C 3 1.53 1.57 0.044 26. BD ( 1) C 7- C 8 99. RY ( 1) C 6 1.03 1.84 0.039 26. BD ( 1) C 7- C 8 100. RY ( 2) C 6 0.74 1.30 0.028 27. BD ( 2) C 7- C 8 36. BD*( 2) C 3- C 4 22.84 0.28 0.071 27. BD ( 2) C 7- C 8 41. BD*( 2) C 5- C 6 17.75 0.28 0.063 27. BD ( 2) C 7- C 8 73. RY ( 5) C 3 0.58 2.16 0.032 27. BD ( 2) C 7- C 8 74. RY ( 6) C 3 0.96 0.91 0.026 27. BD ( 2) C 7- C 8 101. RY ( 3) C 6 0.94 0.99 0.027 27. BD ( 2) C 7- C 8 102. RY ( 4) C 6 0.62 2.14 0.033 27. BD ( 2) C 7- C 8 121. RY ( 3) C 8 0.57 1.15 0.023 28. BD ( 1) C 7- H 10 37. BD*( 1) C 3- C 8 3.32 1.05 0.053 28. BD ( 1) C 7- H 10 40. BD*( 1) C 5- C 6 2.98 1.07 0.050 28. BD ( 1) C 7- H 10 45. BD*( 1) C 7- C 8 0.55 1.08 0.022 28. BD ( 1) C 7- H 10 99. RY ( 1) C 6 0.76 1.74 0.032 28. BD ( 1) C 7- H 10 119. RY ( 1) C 8 0.56 1.69 0.027 29. BD ( 1) C 8- H 9 34. BD*( 1) O 2- C 3 1.36 0.85 0.030 29. BD ( 1) C 8- H 9 35. BD*( 1) C 3- C 4 3.56 1.04 0.054 29. BD ( 1) C 8- H 9 43. BD*( 1) C 6- C 7 3.11 1.06 0.051 29. BD ( 1) C 8- H 9 45. BD*( 1) C 7- C 8 0.70 1.07 0.024 29. BD ( 1) C 8- H 9 109. RY ( 1) C 7 0.83 1.74 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H8O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.23951 2. CR ( 1) O 2 2.00000 -19.17466 3. CR ( 1) C 3 2.00000 -10.24324 4. CR ( 1) C 4 2.00000 -10.18414 5. CR ( 1) C 5 2.00000 -10.18750 6. CR ( 1) C 6 2.00000 -10.17898 7. CR ( 1) C 7 2.00000 -10.18621 8. CR ( 1) C 8 2.00000 -10.18001 9. LP ( 1) O 2 1.96381 -0.47169 35(v),69(v),31(v),49(v) 32(v),33(v),37(v),70(v) 72(v) 10. LP ( 2) O 2 1.84298 -0.30082 36(v),32(v),33(v),71(v) 51(v) 11. BD ( 1) C 1- O 2 1.99274 -0.72382 37(v),70(v),69(v) 12. BD ( 1) C 1- H 14 1.99095 -0.49694 34(v),59(v) 13. BD ( 1) C 1- H 15 1.99600 -0.49944 60(v) 14. BD ( 1) C 1- H 16 1.99600 -0.49944 60(v) 15. BD ( 1) O 2- C 3 1.99151 -0.77917 45(v),50(v),38(v),119(v) 31(v) 16. BD ( 1) C 3- C 4 1.98117 -0.59528 37(g),38(g),42(v),48(v) 119(v),39(g),89(v),90(v) 17. BD ( 2) C 3- C 4 1.66610 -0.24575 41(v),46(v),121(v),92(v) 60(v),91(v),36(g) 18. BD ( 1) C 3- C 8 1.97547 -0.58609 30(v),35(g),39(v),47(v) 45(g),109(v),48(g),110(v) 79(v),59(v) 19. BD ( 1) C 4- C 5 1.97621 -0.57499 34(v),35(g),44(v),40(g) 70(v),39(g),99(v),42(g) 100(v) 20. BD ( 1) C 4- H 13 1.98012 -0.48475 37(v),40(v),89(v),34(v) 38(g),35(g) 21. BD ( 1) C 5- C 6 1.98101 -0.57432 47(v),39(v),38(g),43(g) 79(v),44(g),42(g),109(v) 110(v),80(v) 22. BD ( 2) C 5- C 6 1.69004 -0.23551 46(v),36(v),81(v),112(v) 111(v) 23. BD ( 1) C 5- H 12 1.98292 -0.47761 35(v),43(v),99(v),79(v) 40(g),38(g) 24. BD ( 1) C 6- C 7 1.98082 -0.57085 42(v),48(v),45(g),40(g) 120(v),44(g),47(g),89(v) 90(v),119(v),131(v) 25. BD ( 1) C 6- H 11 1.98359 -0.47489 38(v),45(v),109(v),89(v) 40(g),43(g) 26. BD ( 1) C 7- C 8 1.97811 -0.57722 34(v),44(v),43(g),37(g) 69(v),48(g),99(v),47(g) 100(v) 27. BD ( 2) C 7- C 8 1.70572 -0.23768 36(v),41(v),74(v),101(v) 102(v),73(v),121(g) 28. BD ( 1) C 7- H 10 1.98312 -0.47674 37(v),40(v),99(v),119(v) 45(g) 29. BD ( 1) C 8- H 9 1.98052 -0.47421 35(v),43(v),34(v),109(v) 45(g) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1- O 2 0.00772 0.29770 31. BD*( 1) C 1- H 14 0.00774 0.45690 32. BD*( 1) C 1- H 15 0.02039 0.43154 33. BD*( 1) C 1- H 16 0.02039 0.43154 34. BD*( 1) O 2- C 3 0.02874 0.37755 35. BD*( 1) C 3- C 4 0.02791 0.56887 36. BD*( 2) C 3- C 4 0.39242 0.03738 37. BD*( 1) C 3- C 8 0.02224 0.56941 38. BD*( 1) C 4- C 5 0.01397 0.58795 39. BD*( 1) C 4- H 13 0.01284 0.47192 40. BD*( 1) C 5- C 6 0.01463 0.59556 41. BD*( 2) C 5- C 6 0.33647 0.04679 42. BD*( 1) C 5- H 12 0.01223 0.47675 43. BD*( 1) C 6- C 7 0.01499 0.58631 44. BD*( 1) C 6- H 11 0.01222 0.48039 45. BD*( 1) C 7- C 8 0.01282 0.60020 46. BD*( 2) C 7- C 8 0.32363 0.04721 47. BD*( 1) C 7- H 10 0.01216 0.47809 48. BD*( 1) C 8- H 9 0.01215 0.47968 49. RY ( 1) C 1 0.00199 1.06176 50. RY ( 2) C 1 0.00148 0.91102 51. RY ( 3) C 1 0.00132 2.02016 52. RY ( 4) C 1 0.00027 0.59289 53. RY ( 5) C 1 0.00027 1.67335 54. RY ( 6) C 1 0.00004 2.04994 55. RY ( 7) C 1 0.00001 2.72635 56. RY ( 8) C 1 0.00000 1.18460 57. RY ( 9) C 1 0.00000 1.91604 58. RY (10) C 1 0.00000 3.33982 59. RY ( 1) O 2 0.00255 1.14704 60. RY ( 2) O 2 0.00216 1.06464 61. RY ( 3) O 2 0.00050 1.91456 62. RY ( 4) O 2 0.00021 1.96973 63. RY ( 5) O 2 0.00012 2.17250 64. RY ( 6) O 2 0.00005 2.61263 65. RY ( 7) O 2 0.00002 2.91386 66. RY ( 8) O 2 0.00001 1.87928 67. RY ( 9) O 2 0.00001 2.47128 68. RY (10) O 2 0.00000 2.29565 69. RY ( 1) C 3 0.00599 0.99511 70. RY ( 2) C 3 0.00425 1.23357 71. RY ( 3) C 3 0.00188 1.99623 72. RY ( 4) C 3 0.00142 1.89640 73. RY ( 5) C 3 0.00077 1.92367 74. RY ( 6) C 3 0.00039 0.67210 75. RY ( 7) C 3 0.00020 2.03744 76. RY ( 8) C 3 0.00011 2.58980 77. RY ( 9) C 3 0.00003 3.34625 78. RY (10) C 3 0.00000 2.37025 79. RY ( 1) C 4 0.00382 1.26299 80. RY ( 2) C 4 0.00195 0.84901 81. RY ( 3) C 4 0.00071 0.90970 82. RY ( 4) C 4 0.00055 1.70097 83. RY ( 5) C 4 0.00021 1.36179 84. RY ( 6) C 4 0.00008 2.54206 85. RY ( 7) C 4 0.00004 2.59506 86. RY ( 8) C 4 0.00002 1.77646 87. RY ( 9) C 4 0.00002 3.35463 88. RY (10) C 4 0.00000 2.33318 89. RY ( 1) C 5 0.00460 1.27366 90. RY ( 2) C 5 0.00224 0.73230 91. RY ( 3) C 5 0.00077 1.93417 92. RY ( 4) C 5 0.00038 0.74879 93. RY ( 5) C 5 0.00015 1.35316 94. RY ( 6) C 5 0.00010 2.04004 95. RY ( 7) C 5 0.00004 4.18981 96. RY ( 8) C 5 0.00001 2.25369 97. RY ( 9) C 5 0.00000 1.70767 98. RY (10) C 5 0.00000 2.28734 99. RY ( 1) C 6 0.00453 1.26561 100. RY ( 2) C 6 0.00197 0.72505 101. RY ( 3) C 6 0.00063 0.74938 102. RY ( 4) C 6 0.00058 1.90595 103. RY ( 5) C 6 0.00011 2.27439 104. RY ( 6) C 6 0.00008 1.65995 105. RY ( 7) C 6 0.00003 3.57069 106. RY ( 8) C 6 0.00000 2.33185 107. RY ( 9) C 6 0.00000 1.74331 108. RY (10) C 6 0.00000 2.28516 109. RY ( 1) C 7 0.00480 1.26714 110. RY ( 2) C 7 0.00208 0.73197 111. RY ( 3) C 7 0.00077 1.94542 112. RY ( 4) C 7 0.00033 0.74719 113. RY ( 5) C 7 0.00012 1.54555 114. RY ( 6) C 7 0.00011 2.14862 115. RY ( 7) C 7 0.00003 3.85007 116. RY ( 8) C 7 0.00001 2.17767 117. RY ( 9) C 7 0.00000 1.69774 118. RY (10) C 7 0.00000 2.40177 119. RY ( 1) C 8 0.00489 1.21345 120. RY ( 2) C 8 0.00252 0.80612 121. RY ( 3) C 8 0.00063 0.91294 122. RY ( 4) C 8 0.00053 1.69545 123. RY ( 5) C 8 0.00023 1.10447 124. RY ( 6) C 8 0.00010 2.35173 125. RY ( 7) C 8 0.00004 4.17662 126. RY ( 8) C 8 0.00002 1.78778 127. RY ( 9) C 8 0.00001 2.18684 128. RY (10) C 8 0.00000 2.38169 129. RY ( 1) H 9 0.00118 0.59975 130. RY ( 1) H 10 0.00078 0.59049 131. RY ( 1) H 11 0.00076 0.58978 132. RY ( 1) H 12 0.00083 0.58832 133. RY ( 1) H 13 0.00081 0.65139 134. RY ( 1) H 14 0.00050 0.60657 135. RY ( 1) H 15 0.00186 0.65932 136. RY ( 1) H 16 0.00186 0.65932 ------------------------------- Total Lewis 56.61888 ( 97.6188%) Valence non-Lewis 1.30565 ( 2.2511%) Rydberg non-Lewis 0.07547 ( 0.1301%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2615654 words of 99932080 available 53 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 53 bonding pattern(s); 5 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 3.48 kcal/mol for reference 3 Delocalization list threshold set to 1.13 kcal/mol for reference 4 Delocalization list threshold set to 3.74 kcal/mol for reference 5 Reference 1: rho*=1.46926, f(w)=0.97863 converged after 95 iterations Reference 2: rho*=1.38112, f(w)=0.97688 converged after 85 iterations Reference 3: rho*=1.84325, f(w)=0.94013 converged after 74 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 4: rho*=1.88248, f(w)=0.81284 converged after 145 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=1.92602, f(w)=0.93682 converged after 58 iterations Warning: reference structure has lower weight than 3 of the secondaries Multi-ref( 4): D(W)=0.03885, F(W)=0.32165 converged after 228 iterations 3 reference structures have low weight (<35.0% of 21.3%); discarded Multi-ref( 2): D(W)=0.03897, F(W)=0.31961 converged after 214 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.48529 1.46926 0.07779 0.97863 0.98631 0.98631 2 0.51471 1.38112 0.07182 0.97688 0.98520 0.98520 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 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 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 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 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 34.92 2* 32.00 ( 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 4.10 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 4 (2) 3.60 O 2- C 3, ( C 3- C 4), ( O 2), C 4 5 3.10 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 6 2.51 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 4 7 2.05 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 8 2.02 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 9 1.79 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 7 10 (2) 0.57 C 1- O 2, ( C 1- H 15), ( O 2), H 15 11 (2) 0.57 C 1- O 2, ( C 1- H 16), ( O 2), H 16 12 (2) 0.54 C 1- O 2, ( C 1- H 15), ( 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 15 13 (2) 0.54 C 1- O 2, ( C 1- H 16), ( 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 16 14 0.30 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), ( O 2), C 4 15 0.28 ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 4 16 0.26 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 4 17 0.25 ( O 2- C 3), C 3- C 8, ( C 8- H 9), O 2 18 0.25 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 1 19 0.25 C 1- O 2, ( C 1- H 14), ( O 2), H 14 20 0.24 C 3- C 4, ( C 3- C 8), ( C 4- H 13), C 8 21 0.24 ( 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 8- H 9), O 2 22 0.23 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1 23 0.23 C 1- O 2, ( C 1- H 14), ( 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 14 24 0.23 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 25 0.21 ( O 2- C 3), C 3- C 4, ( C 4- C 5), O 2 26 0.21 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 27 0.20 ( O 2- C 3), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 2 28 0.20 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 29 0.20 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 3 30 0.20 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 6 31 0.19 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 3 32 0.19 C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7 33 0.19 C 1- O 2, ( C 1- H 14), ( O 2- C 3), C 3 34 0.19 ( 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 12), C 6- C 7, ( C 7- C 8), C 3 35 0.18 ( O 2- C 3), C 3- C 8, ( C 7- C 8), C 7 36 0.18 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 12), ( C 7- C 8), C 7 37 0.18 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 38 0.17 ( 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), C 7 39 0.17 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 40 0.16 ( 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- H 10), C 5 41 0.14 ( C 3- C 4), C 4- C 5, ( C 5- H 12), H 12 42 0.13 ( 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 12), C 6- C 7, ( C 7- C 8), H 12 43 0.13 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 8 44 0.13 ( O 2- C 3), C 3- C 8, ( C 7- C 8), O 2 45 0.12 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 46 0.12 C 5- C 6, ( C 5- H 12), ( C 6- C 7), H 12 47 0.12 ( C 4- C 5), ( C 4- H 13), C 4, H 13 48 0.12 ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 49 0.12 ( 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 50 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 12), ( C 7- C 8), H 12 51 0.11 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6- H 11), ( C 7- C 8), H 11 52 0.11 ( C 3- C 4), C 3- C 8, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, H 13 53 0.11 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 54 0.11 C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 8 55 0.11 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 56 0.10 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 57 0.10 ( C 7- C 8), ( C 8- H 9), C 8, H 9 58 0.10 ( C 7- C 8), ( C 7- H 10), C 7, H 10 59 0.10 ( 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 7- C 8), ( C 8- H 9), C 8, H 9 60 0.10 ( 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 7- C 8), ( C 7- H 10), C 7, H 10 61 0.10 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- H 9), C 6 62 0.10 ( C 3- C 4), ( C 4- H 13), C 4, H 13 63-113 3.42 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0048 1.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.3890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0232 1.9147 1.0586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6342 --- 0.6424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3890 --- 0.4162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0586 0.0166 1.4496 0.0000 0.0000 0.0000 1.4225 0.0000 c 0.0000 0.6424 --- 1.3853 0.0000 0.0000 0.0000 1.3552 0.0000 i 0.0000 0.4162 --- 0.0643 0.0000 0.0000 0.0000 0.0674 0.0000 4. C t 0.0000 0.0000 1.4496 0.0810 1.4549 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3853 --- 1.3877 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0643 --- 0.0672 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4549 0.0290 1.4942 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3877 --- 1.4318 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0672 --- 0.0624 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4942 0.0540 1.4515 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4318 --- 1.4031 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0624 --- 0.0484 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4515 0.0330 1.4889 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4031 --- 1.4391 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0484 --- 0.0498 0.0000 8. C t 0.0000 0.0000 1.4225 0.0000 0.0000 0.0000 1.4889 0.0670 0.9840 c 0.0000 0.0000 1.3552 0.0000 0.0000 0.0000 1.4391 --- 0.7376 i 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 0.0498 --- 0.2464 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.0070 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7376 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2464 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9858 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7476 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2382 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9857 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7484 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2372 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9854 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7479 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2375 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7468 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2371 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9916 0.9890 0.9890 c 0.0000 0.0000 0.0000 0.0000 0.7630 0.7765 0.7765 i 0.0000 0.0000 0.0000 0.0000 0.2285 0.2125 0.2125 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9840 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7468 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2371 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9854 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7479 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2375 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7484 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2372 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0070 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0073 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9927 2.9502 1.0425 2. O 2.0818 1.2766 0.8052 3. C 3.9308 3.3829 0.5479 4. C 3.8885 3.5199 0.3686 5. C 3.9346 3.5674 0.3671 6. C 3.9314 3.5834 0.3480 7. C 3.9262 3.5898 0.3364 8. C 3.8955 3.5319 0.3636 9. H 0.9840 0.7376 0.2464 10. H 0.9858 0.7476 0.2382 11. H 0.9857 0.7484 0.2372 12. H 0.9854 0.7479 0.2375 13. H 0.9840 0.7468 0.2371 14. H 0.9916 0.7630 0.2285 15. H 0.9890 0.7765 0.2125 16. H 0.9890 0.7765 0.2125 $NRTSTR STR ! Wgt = 34.92% LONE 2 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt = 32.00% LONE 2 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END $END Maximum scratch memory used by NBO was 2764355 words Maximum scratch memory used by G09NBO was 103900 words Read Unf file /scratch/webmo-13362/54322/Gau-28562.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C7H8O anisole Cs NAtoms= 16 NBasis= 136 NBsUse= 136 ICharg= 0 Multip= 1 NE= 58 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -346.771316426 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C7H8O1\BESSELMAN\22-Jan-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C7H8O anisole Cs\\0,1\C\O,1,1.417608154\C,2,1.366925267,1,118.1953503 \C,3,1.399884077,2,124.5934435,1,0.,0\C,4,1.398874693,3,119.4415907,2, 180.,0\C,5,1.392705575,4,120.9677959,3,0.,0\C,6,1.399540321,5,119.1745 146,4,0.,0\C,3,1.403030649,4,119.8307914,5,0.,0\H,8,1.085701955,3,118. 4429349,4,180.,0\H,7,1.086965247,8,119.3364927,3,180.,0\H,6,1.08610086 1,7,120.4150899,8,180.,0\H,5,1.087095155,6,120.0544211,7,180.,0\H,4,1. 084108698,3,120.9999421,8,180.,0\H,1,1.091683817,2,105.9569641,3,180., 0\H,1,1.098347262,2,111.6432133,3,-61.17738523,0\H,1,1.098347262,2,111 .6432133,3,61.17738523,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-346. 7713164\RMSD=4.891e-09\Dipole=0.085116,0.,-0.508118\Quadrupole=-0.1349 142,-4.0001876,4.1351018,0.,1.4886946,0.\PG=CS [SG(C7H6O1),X(H2)]\\@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 2 minutes 39.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 22 07:39:11 2017.